CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 N   0  0
  -11.7517    0.8631    0.0000 C   0  0
  -12.7554    1.9778    0.0000 C   0  0
  -12.0054    3.2768    0.0000 N   0  0
  -10.5381    2.9650    0.0000 C   0  0
   -7.8029    2.9894    0.0000 C   0  0
   -9.1023    3.7390    0.0000 C   0  0
   -9.1028    5.2390    0.0000 C   0  0
   -7.8041    5.9895    0.0000 C   0  0
   -6.5048    5.2400    0.0000 C   0  0
   -6.5042    3.7400    0.0000 C   0  0
   -7.8016    7.4904    0.0000 O   0  0
   -6.5017    8.2390    0.0000 C   0  0
    5.0973    2.6178    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29044

> <plate>
HYCPK24640

> <well>
D12

> <supplier_cmpd_name>
SKF-96365 (hydrochloride)

> <ctcr_id>
11511

> <supplier_cmpd_id>
HY-100001

> <smiles>
COc1ccc(cc1)CCCOC(Cn1ccnc1)c1ccc(cc1)OC.Cl

> <pd_targets>
{ALDH1A1,TRPC6,CYP3A4,CYP2C9,FTL,MAPT,TRPC7,PKD2,TRPC5,TRPC1,TRPV2,TRPC4,TRPC3,KMT2A,MEN1,RORC,MAPK1,TP53,CYP1A2,TSHR,HSD17B10,LEF}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Other cytosolic protein",Oxidoreductase,"Voltage-gated ion channel","Cytochrome P450","Transient receptor potential channel","Cytochrome P450 family 3","C
ytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 3A4","Cytochrome P450 2C9","Epigenetic regulator","Transcription factor","Membrane receptor",Reader,"N
uclear receptor",Kinase,"Family A G protein-coupled receptor",Protease,Bromodomain,"Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 1","Peptide receptor (family A GPCR)"
,"Metallo protease","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 1A","Glycohormone receptor","Metallo protease MAE clan","Nuclear hormone receptor
 subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 1A1","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Cytochrome P450","Transient Receptor Potential channels","CYP3 family","CYP2 family: drug metabolising subset",Receptors,"Nuclear hormone receptor
s","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Glycoprotein hormone receptors","Mitogen-acti
vated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Vesicle-mediated transport","Neuronal System","Organelle biogenesis and maintenance","Transport of small molecules","Biological oxidations","Nervous system develop
ment","Metabolism of lipids","Membrane Trafficking","Transmission across Chemical Synapses","Cilium Assembly","Ion channel transport","Phase I - Functionalization of compounds","Axon guidance","Biosyn
thesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Cargo trafficking to the periciliary membr
ane","Stimuli-sensing channels","Ethanol oxidation","Netrin-1 signaling","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Golgi Associated Vesicle Biogenesis","Activa
tion of NMDA receptors and postsynaptic events","VxPx cargo-targeting to cilium","TRP channels","Role of second messengers in netrin-1 signaling","Biosynthesis of maresins",Xenobiotics,"Post NMDA rece
ptor activation events","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Gene expression (Transcription)","Immune System","Cell Cycle",Disease,"RNA Pol
ymerase II Transcription","Innate Immune System","Cell Cycle Checkpoints","Infectious disease","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Toll-like Receptor Cascades"
,"G1/S DNA Damage Checkpoints","Leishmania infection","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5)
 Cascade","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 casca
de initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","MAP kinase activation","Stabilization of p53","Aromatic am
ines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiqu
itin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP3A4,PKD2,TRPC1,TRPC3,TRPC4,TRPC5,TRPV2}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"KF96365 HYDROCHLORID",130495-35-1,130495351,"SKF-96365 hydrochloride","SKF96365 hydrochloride",SKF-96365,SKF96365,"SKF 96365 HYDROCHLORIDE","SK&F 96365","SKF-96365 (hydrochloride)","SKF96365 (hydroc
hloride)","SKF-96365 HCl","SKF96365 HCl",MFCD00236407,"130495-35-1 (HCl)","130495351 (HCl)",SK&F-96365,SK&F96365,SR-01000597888,SR01000597888,SKF96365.HCl,S,T2170}

> <pdid>
PD047051

> <targets>
{TRP,Apoptosis,Autophagy,CRAC Channel,Potassium Channel,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Apoptosis,Autophagy,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{104955}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1073   -1.6189    0.0000 S   0  0
   -4.6393   -3.0440    0.0000 C   0  0
   -3.1393   -3.0394    0.0000 C   0  0
   -2.6802   -1.6114    0.0000 C   0  0
   -2.6061    2.9986    0.0000 C   0  0
   -1.3096    3.7531    0.0000 O   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9139    5.2448    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  2  0
 10 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29045

> <plate>
HYCPK24645

> <well>
B10

> <supplier_cmpd_name>
ML162

> <ctcr_id>
8264

> <supplier_cmpd_id>
HY-100002

> <smiles>
COc1ccc(cc1Cl)N(C(C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl

> <pd_targets>
{RORC,MAPT,TGR,DNAB,RECA,NPSR1,LMNA,BCL2L11,PAX8}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein",Enzyme,"Membrane receptor","Other nuclear protein","Unclassified protein","Nuclear receptor","Family A G protein-coupled receptor","Nuclear hormone re
ceptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","
Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","1F. Retinoic acid-related orphans","Neuropeptide S receptor"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Disease,"Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Generic Transcription 
Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","M Phase","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events"
,"Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","A
nti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","FOXO-mediated transcription of cell death genes","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti
-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{03507216,1035072-16-2,1035072162,ML162,SMR000206941,MLS000583955,ML-162,BRD5421,BRD-5421,MLS002588779,MLS002703080,CHEMBL1499544,SCHEMBL15428380,BDBM66431,CHEBI:91657,cid_3689413,cid3689413,cid-36894
13,"cid 3689413",AOB1514,HMS2544O20,HMS3874J03,EX-A4946,EXA4946,AKOS024440074,AS-16657,AS16657,SR-01000705401,SR01000705401,SR-010,SR010,20455}

> <pdid>
PD003692

> <targets>
{Ferroptosis,Glutathione Peroxidase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3689413}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    4.2146   -6.5095    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 O   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -7.7963   -1.5026    0.0000 Cl  0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -2.6152    7.4995    0.0000 Cl  0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2295   -3.4020    0.0000 N   0  3
    6.3470   -4.4025    0.0000 O   0  0
    5.5377   -1.9340    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  5 29  1  0
 29  2  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  2  30   1  32  -1
M  END
> <name>
CCI_2022

> <id>
29046

> <plate>
HYCPK24645

> <well>
B18

> <supplier_cmpd_name>
ML-210

> <ctcr_id>
8239

> <supplier_cmpd_id>
HY-100003

> <smiles>
Cc1onc(C(=O)N2CCN(CC2)C(c3ccc(Cl)cc3)c4ccc(Cl)cc4)c1[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L21,ML-210,ML210,1360705-96-9,1360705969,"ML 210",BRD7528,BRD-7528,TL_HRAS26,TLHRAS26,TL-HRAS26,"TL HRAS26",MLS003265661,CHEMBL1951048,SCHEMBL21965947,CHEBI:92034,HMS3874L03,BCP29439,EX-A3516,EXA3516
,MFCD22666407,ZINC73278737,NCGC00386679-01,NCGC0038667901,NCGC00386679-02,NCGC0038667902,"CID 49766530",SMR001941104,HY-100003,HY100003,"ML 21",2017,"ML 210"}

> <pdid>
PD003578

> <targets>
{Ferroptosis,Glutathione Peroxidase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{49766530}

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
   19.4998    2.2500    0.0000 O   0  0
   16.8999    2.2500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 10 20  1  0
  6 21  1  0
  2 22  1  0
M  END
> <name>
CCI_2022

> <id>
29047

> <plate>
HYCPK24638

> <well>
I7

> <supplier_cmpd_name>
Peretinoin

> <ctcr_id>
14863

> <supplier_cmpd_id>
HY-100008

> <smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C(=O)O)\C)\C)\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NIK333,HY-100008,Peretinoin,Peretinoin}

> <pdid>
PD062328

> <targets>
{Autophagy,HCV,RAR/RXR,SphK}

> <classes>
{Anti-infection,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1954   -7.5048    0.0000 C   0  0
    6.4943   -8.2550    0.0000 C   0  0
    5.1947   -6.0039    0.0000 S   0  0
    6.4936   -5.2537    0.0000 O   0  0
    6.4939   -6.7535    0.0000 O   0  0
    3.8950   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.9046    0.7483    0.0000 O   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2143    2.9948    0.0000 C   0  0
    6.5172    3.7382    0.0000 C   0  0
    7.8124    2.9816    0.0000 C   0  0
    7.8047    1.4816    0.0000 C   0  0
    6.5019    0.7382    0.0000 C   0  0
    9.1152    3.7250    0.0000 F   0  0
    3.9191    3.7514    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 15 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 22  2  0
 27 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
M  END
> <name>
CCI_2022

> <id>
29048

> <plate>
HYCPK24645

> <well>
B12

> <supplier_cmpd_name>
Mivebresib

> <ctcr_id>
12476

> <supplier_cmpd_id>
HY-100015

> <smiles>
C(C)S(=O)(=O)Nc1cc(c(cc1)Oc1c(cc(cc1)F)F)c1c2c(c(=O)n(c1)C)[nH]cc2

> <pd_targets>
{BRD4,BRDT,BRD2,TSPO,BRD3,ADORA2B,EP300}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Writer,Bromodomain,"Small molecule receptor (family A GPCR)","Histone acetyltransferase","Nucleotide-like recep
tor (family A GPCR)","p300/CBP family","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Bromodomain-containing proteins","Mitochondrial-associated proteins","G protein-coupled receptors","Enzymatic bromodomain-cont
aining proteins","Non-enzymatic BRD containing proteins","Adenosine receptors","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Infectious disease","RNA Polymerase II Transcription","Metabolism of lipids","SARS-CoV Infections","Generic Transcription Pathway","Metabolism of
 steroids","Leishmania infection","Potential therapeutics for SARS","Transcriptional regulation by RUNX3","Metabolism of steroid hormones","Leishmania parasite growth and survival","Transcriptional Re
gulation by TP53","RUNX3 regulates p14-ARF","Pregnenolone biosynthesis","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflam
matory cytokines production","Regulation of TP53 Activity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{Mivebresib,1445993-26-9,1445993269,ABBV-075,ABBV075,UNII-VR86R11J7J,UNIIVR86R11J7J,VR86R11J7J,8NG,"Mivebresib (INN)","Mivebresib (USAN)",Mivebresib(ABBV-075,Mivebresib(ABBV075,"Mivebresib (USAN/INN)"
,"Mivebresib (USAN:INN)","ABBV-075 (Mivebresib)","ABBV075 (Mivebresib)","Mivebresib (ABBV-075)","Mivebresib (ABBV075)",GTPL9117,CHEMBL39,T3712}

> <pdid>
PD053666

> <targets>
{BET,Apoptosis,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Epigenetics}

> <pubchem_cids>
{71600087}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 N   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -7.7905   -6.0097    0.0000 O   0  0
   -7.7860   -7.5106    0.0000 C   0  0
   -9.0830   -8.2657    0.0000 C   0  0
   -9.0785   -9.7665    0.0000 C   0  0
  -10.3755  -10.5217    0.0000 N   0  0
  -10.3710  -12.0217    0.0000 C   0  0
  -11.6770   -9.7760    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6923    4.0811    0.0000 C   0  0
   -3.8813    1.4408    0.0000 C   0  0
   -4.4481    0.0574    0.0000 C   0  0
   -5.9346   -0.1433    0.0000 C   0  0
   -6.8516    1.0438    0.0000 O   0  0
   -6.2821    2.4315    0.0000 C   0  0
   -4.7956    2.6321    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  3  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
29049

> <plate>
HYCPK24638

> <well>
N22

> <supplier_cmpd_name>
AZD0156

> <ctcr_id>
13611

> <supplier_cmpd_id>
HY-100016

> <smiles>
n1cc2c(c3cc(ccc13)c1cnc(cc1)OCCCN(C)C)n(c(=O)n2C)C1CCOCC1

> <pd_targets>
{PRKDC,PIK3CG,ATM,PIK3CD,ATR,PIK3CA,MTOR,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Other PIKK f
amily kinases","ATR subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cell Cycle","DNA Repair",Disease,"Gene expression (Transcription)","Signal Transduction","Innate Immune System","Metabolism of lipids","Cell Cycle Checkpoints","Cytokine S
ignaling in Immune system","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by Receptor 
Tyrosine Kinases","Cytosolic sensors of pathogen-associated DNA","Phospholipid metabolism","G1/S DNA Damage Checkpoints","Signaling by Interleukins","Homology Directed Repair","Signaling by FGFR in di
sease","Generic Transcription Pathway","Signaling by Insulin receptor","STING mediated induction of host immune responses","PI Metabolism","p53-Dependent G1/S DNA damage checkpoint",Interleukin-3,"Int
erleukin-5 and GM-CSF signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Insulin receptor si
gnalling cascade","IRF3-mediated induction of type I IFN","Synthesis of PIPs at the plasma membrane","p53-Dependent G1 DNA Damage Response","Interleukin receptor SHC signaling","HDR through Homologous
 Recombination (HRR)","FGFR1 mutant receptor activation","Regulation of TP53 Activity","IRS-mediated signalling","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","Signaling by cytos
olic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","PI3K Cascade","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exch
ange","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"ATM kinase inhibitor"}

> <synonyms>
{AZD0156,1821428-35-6,1821428356,AZD-0156,UNII-P5T0XWC07Z,UNIIP5T0XWC07Z,P5T0XWC07Z,GTPL9942,CHEMBL3960662,SCHEMBL17246146,"AZD 0156 (WHO-DD)","AZD 0156 (WHODD)",BDBM245474,BCP18990,EX-A1321,EXA1321,M
FCD30470661,NSC792956,s8375,AKOS030629510,ZINC498035578,CS-5889,CS5889,NSC-792956,SB19769,"AZD0156 (AZD-0156","AZD0156 (AZD0156",T6770}

> <pdid>
PD063607

> <targets>
{ATM,Apoptosis,ATM/ATR}

> <classes>
{DNA Damage/DNA Repair,PI3K/Akt/mTOR signaling,Apoptosis,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{118502708}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
   -9.5917   -0.3425    0.0000 C   0  0
  -10.2390   -1.6956    0.0000 N   0  0
   -9.2626    1.0548    0.0000 C   0  0
  -10.7369    1.3313    0.0000 C   0  0
  -11.0134   -0.1430    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 21 28  1  0
 28  7  1  0
 28 29  1  0
 29  4  2  0
M  END
> <name>
CCI_2022

> <id>
29050

> <plate>
HYCPK24645

> <well>
A7

> <supplier_cmpd_name>
BAY1125976

> <ctcr_id>
15762

> <supplier_cmpd_id>
HY-100018

> <smiles>
NC(=O)c1ccc2nc(c3ccc(cc3)C4(N)CCC4)c(c5ccccc5)n2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100018,BAY1125976,BAY1125976}

> <pdid>
PD103395

> <targets>
{Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
   -1.0686   -8.0275    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0  1  0  0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -3.5377   -3.2256    0.0000 C   0  0
   -4.2778   -5.7521    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    6.3105   -5.7082    0.0000 C   0  0
    7.0560   -4.4066    0.0000 C   0  0
    8.5568   -4.3983    0.0000 O   0  0
    9.3008   -3.0949    0.0000 C   0  0
   10.8008   -3.0866    0.0000 F   0  0
    8.5440   -1.7998    0.0000 F   0  0
   10.0438   -1.7918    0.0000 F   0  0
    6.3014   -3.1102    0.0000 C   0  0
    4.8015   -3.1154    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9  2  1  0
  4 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 23  2  0
 23 13  1  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  2  0
 33 34  1  0
 34 35  2  0
 35 10  1  0
 35 25  1  0
M  END
> <name>
CCI_2022

> <id>
29051

> <plate>
HYCPK24645

> <well>
B8

> <supplier_cmpd_name>
BAY-1436032

> <ctcr_id>
15771

> <supplier_cmpd_id>
HY-100020

> <smiles>
C[C@H]1C[C@H](CC(C)(C)C1)n2c(Nc3ccc(OC(F)(F)F)cc3)nc4cc(CCC(=O)O)ccc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100020,BAY-1436032,BAY-1436032}

> <pdid>
PD078452

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.7237   -2.1806    0.0000 N   0  0
    1.8384   -3.1843    0.0000 C   0  0
    1.5273   -4.6502    0.0000 C   0  0
    0.1007   -5.1138    0.0000 C   0  0
   -1.0140   -4.1101    0.0000 C   0  0
   -0.7022   -2.6429    0.0000 C   0  0
   -1.8166   -1.6389    0.0000 O   0  0
   -2.4404   -4.5769    0.0000 N   0  0
   -2.7504   -6.0453    0.0000 C   0  0
   -4.1753   -6.5139    0.0000 N   0  0
   -4.4821   -7.9822    0.0000 C   0  0
   -3.3639   -8.9820    0.0000 N   0  0
   -1.9389   -8.5135    0.0000 C   0  0
   -1.6322   -7.0452    0.0000 C   0  0
   -0.8207   -9.5134    0.0000 N   0  0
    2.6422   -5.6538    0.0000 C   0  0
    3.1375   -2.4342    0.0000 C   0  0
    4.5078   -3.0443    0.0000 O   0  0
    2.8256   -0.9670    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
  9 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25  1  1  0
M  END
> <name>
CCI_2022

> <id>
29052

> <plate>
HYCPK24645

> <well>
B6

> <supplier_cmpd_name>
Tomivosertib

> <ctcr_id>
13447

> <supplier_cmpd_id>
HY-100022

> <smiles>
C12(CCCCC1)n1c(c(cc(c1=O)Nc1ncnc(c1)N)C)C(=O)N2

> <pd_targets>
{STK17A,CLK4,MKNK2,MKNK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","CAMK protein kinase DAPK family","CMGC protein kinase CLK family","CAMK protein kinase MAPKAPK family","CAMK pr
otein kinase MNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Death-associated kinase (DAPK) family","CLK family","MAPK-Activate
d Protein Kinase (MAPKAPK) family","MKN subfamily"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR","Signaling by FGFR4","Negative regulation of FGFR4 signaling","Spry regulation of FGF signaling"}

> <broad_targets>
{}

> <broad_moa>
{"MAPK-interacting kinase inhibitor"}

> <synonyms>
{eFT508,Tomivosertib,EFT-508,EFT508,1849590-01-7,1849590017,"Tomivosertib free base",UNII-U2H19X4WBV,UNIIU2H19X4WBV,U2H19X4WBV,CHEMBL4073443,"EFT 508","1849590-01-7 (free base)","1849590017 (free base
)","eFT508 HCl","eFT-508 (eFT508)","eFT508 (eFT508)","Tomivosertib (INN)","Tomivosertib (USAN)","eFT508; Tomivosertib",Tomiv,T3468}

> <pdid>
PD057001

> <targets>
{MNK,MNK1,MNK2,PD-1/PD-L1}

> <classes>
{MAPK,Immunology/Inflammation,MAPK/ERK Pathway}

> <pubchem_cids>
{118598754}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6031   -2.9980    0.0000 N   0  0
   -3.9039   -3.7465    0.0000 C   0  0
   -3.9055   -5.2465    0.0000 O   0  0
   -5.2030   -2.9951    0.0000 C   0  0
   -6.5043   -3.7414    0.0000 C   0  0
   -7.8012   -2.9877    0.0000 C   0  0
   -7.7969   -1.4877    0.0000 C   0  0
   -6.4958   -0.7414    0.0000 C   0  0
   -5.1989   -1.4950    0.0000 C   0  0
   -9.0930   -0.7309    0.0000 N   0  3
   -9.0867    0.7690    0.0000 O   0  0
  -10.3955   -1.4750    0.0000 O   0  5
   -1.3086   -5.2502    0.0000 C   0  0
   -2.6103   -5.9957    0.0000 O   0  0
   -0.0117   -6.0056    0.0000 N   0  0
   -0.0143   -7.5056    0.0000 C   0  0
    1.2834   -8.2579    0.0000 C   0  0
    2.5838   -7.5102    0.0000 C   0  0
    2.5864   -6.0102    0.0000 C   0  0
    1.2887   -5.2579    0.0000 C   0  0
    1.2947   -3.7531    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
  9 31  1  0
M  CHG  2  20   1  22  -1
M  END
> <name>
CCI_2022

> <id>
29053

> <plate>
HYCPK24645

> <well>
E11

> <supplier_cmpd_name>
AT-130

> <ctcr_id>
15785

> <supplier_cmpd_id>
HY-100028

> <smiles>
COc1ccccc1\C(=C(/NC(=O)c2ccc(cc2)[N+](=O)[O-])\C(=O)N3CCCCC3)\Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100028,AT-130,AT-130}

> <pdid>
PD156691

> <targets>
{DNA/RNA Synthesis,HBV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
   -0.7020   -9.7456    0.0000 F   0  0
   -0.1642   -8.3453    0.0000 C   0  0
   -1.1077   -7.1781    0.0000 C   0  0
   -2.0941   -8.3082    0.0000 C   0  0
   -3.5659   -8.0189    0.0000 C   0  0
   -4.0514   -6.5996    0.0000 C   0  0
   -3.0649   -5.4696    0.0000 C   0  0
   -1.5923   -5.7638    0.0000 C   0  0
   -0.6933   -4.5622    0.0000 C   0  0
    0.8066   -4.5832    0.0000 N   0  0
    1.2900   -3.1632    0.0000 N   0  0
    0.0887   -2.2866    0.0000 C   0  0
   -0.4048   -0.8693    0.0000 C   0  0
   -1.4749   -1.8801    0.0000 C   0  0
   -1.6762   -0.4638    0.0000 C   0  0
   -0.7218    0.4315    0.0000 C   0  0
    0.5915   -0.2947    0.0000 C   0  0
    0.7568   -1.7727    0.0000 N   0  0
    2.2295   -2.0573    0.0000 O   0  0
    2.9553   -0.7445    0.0000 C   0  0
    4.4447   -0.5600    0.0000 C   0  0
    5.6452   -1.3899    0.0000 C   0  0
    6.4668   -0.1348    0.0000 C   0  0
    7.4626   -1.2566    0.0000 F   0  0
    6.9309    1.2915    0.0000 F   0  0
    5.2117    0.6867    0.0000 C   0  0
    1.9311    0.3514    0.0000 N   0  0
    0.9255    0.4014    0.0000 C   0  0
    1.2019   -1.0091    0.0000 C   0  0
   -1.2237    1.9404    0.0000 C   0  0
   -1.2187    0.7671    0.0000 C   0  0
   -1.1368   -3.1292    0.0000 N   0  0
   -2.5538   -2.6373    0.0000 C   0  0
    1.3175   -8.1114    0.0000 F   0  0
    0.7794   -9.5114    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 21  1  0
 20 27  2  0
 27 17  1  0
 16 28  1  0
 28 29  1  0
 29 13  1  0
 16 30  1  0
 30 31  1  0
 31 13  1  0
 12 32  1  0
 32  9  1  0
 32 33  1  0
  2 34  1  0
  2 35  1  0
M  END
> <name>
CCI_2022

> <id>
29054

> <plate>
HYCPK24645

> <well>
H4

> <supplier_cmpd_name>
MK-4101

> <ctcr_id>
11687

> <supplier_cmpd_id>
HY-100036

> <smiles>
FC(c1ccccc1c1nnc(C23CCC(c4noc(C5CC(F)(F)C5)n4)(CC2)CC3)n1C)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K410,MK-4101,MK4101,935273-79-3,935273793,SCHEMBL827179,BCP18385,EX-A1301,EXA1301,s8200,ZINC60325425,AKOS030528613,CCG-269638,CCG269638,CS-5749,CS5749,AC-33069,AC33069,AK550913,BS-17934,BS17934,HY-10
0036,HY100036,T6891}

> <pdid>
PD063622

> <targets>
{Smoothened,Apoptosis,Hedgehog,Smo}

> <classes>
{GPCR/G Protein,Stem Cells,Apoptosis,Stem Cell/Wnt}

> <pubchem_cids>
{16222379}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 C   0  0
   -4.6016   -1.4952    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.5929    1.6087    0.0000 O   0  0
   -1.9639   -3.4116    0.0000 C   0  0
   -3.2636   -4.1604    0.0000 Br  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
29055

> <plate>
HYCPK24634

> <well>
E3

> <supplier_cmpd_name>
Bromobimane

> <ctcr_id>
14112

> <supplier_cmpd_id>
HY-100041

> <smiles>
CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Monobromobimane,HY-100041,Bromobimane,Bromobimane}

> <pdid>
PD018319

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  1  0  0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -3.8971   -5.2550    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  5  9  1  1
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21  9  1  0
 21 15  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
29056

> <plate>
HYCPK24645

> <well>
E19

> <supplier_cmpd_name>
Flavopiridol

> <ctcr_id>
7731

> <supplier_cmpd_id>
HY-10005

> <smiles>
CN1CC[C@H]([C@@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl

> <pd_targets>
{PIP5K1C,DSTYK,EGFR,PYGM,CAMKK1,CDK16,CDK2,CAMK2A,RPS6KA2,MKNK2,CLK1,CAMK2B,CDK14,AXL,RPS6KA6,STK3,CIT,CSF1R,CDK3,NUAK2,EPHA1,CCNE1,CCNE2,CCNB1,CCNB2,CCNB3,CDK1,CCND1,CDK4,PRKCE,PRKCH,KIT,ACVR2B,ALK,A
CVRL1,MAP4K1,ULK2,IRAK4,CDK15,LRRK2,DYRK1A,PRKCD,PIM3,GSK3A,ABL1,PRKCQ,MAPK7,RPS6KA4,AAK1,EIF2AK2,STK32A,IRAK1,CDK6,CAMKK2,CRK2,GAK,EPHA5,STK17B,FLT3,CDK17,CDK18,PHKG1,CDK19,CDK8,MAP3K9,CDC42BPB,DCLK1
,DCLK3,CDK13,MAPK3,CDK7,CDK9,CCND2,CCND3,CDK5,CDK5R1,PIM1,CLK2,PHKG2,MAP3K10,SRMS,PKN1,TBK1,TAOK3,CCNT1,CCNA2,PRKCA,PRKCB,PRKCG,PRKCI,PRKCZ,PRKD1,PRKD3,LCK,PDGFRA,MERTK,TAOK2,TAOK1,MAP3K7,CSNK1A1L,DYR
K1B,MAP2K3,MAPK15,PRKD2,RPS6KA1,MINK1,IKBKE,ACVR1,MAPK10,GRK1,CDKL5,CCNA1,CAMK2G,DMPK,STK17A,HIPK2,GRK7,GSK3-BETA,CCNH,PIM2,EPHB1,PRKAA1,FRK,PTK2B,CDC42BPA,EPHA3,MAPK8,JAK3,RPS6KA3,CSNK1A1,MAP4K2,TYK2
,JAK2,MAP4K3,ROCK1,CILK1,STK35,PLK4,CAMK4,CSNK1G1,SRC,GSK3B,BMPR1B,MAP3K3,RPS6KB1,STK33,TNNI3K,LTK,MAP2K4,VRK2,EIF2AK1,PIP4K2C,HIPK4,MAP2K5,HIPK1,ERBB4,ERBB3,ROCK2,CLK3,RPS6KA5,CAMK2D,TGFBR2,EPHA2,LAR
P7,ERBB2,ACVR2A,HIPK3,MAK,MAP3K2,MNAT1,GRK5,MAPK13,CLK4,MATK,MAPK14,SRPK1,MAPK12,MAP4K5,PKN2,SYK,ROS1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase group","AGC protein kinase gr
oup","STE protein kinase group","TKL protein kinase group","CK1 protein kinase group","Tyrosine protein kinase EGFR family","Other protein kinase CAMKK family","CMGC protein kinase CDK family","CAMK p
rotein kinase CAMK2 family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","CMGC protein kinase CLK family","Tyrosine protein kinase Axl family","STE protein kinase STE20 family"
,"AGC protein kinase DMPK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Eph family","AGC protein kinase PKC family","TKL protein kinase STK
R family","Other protein kinase ULK family","TKL protein kinase IRAK family","TKL protein kinase LRRK family","CMGC protein kinase DYRK family","CAMK protein kinase PIM family","CMGC protein kinase GS
K family","Tyrosine protein kinase Abl family","CMGC protein kinase MAPK family","Other protein kinase NAK family","Other protein kinase PEK family","AGC protein kinase YANK family","CAMK protein kina
se DAPK family","CAMK protein kinase PHk family","TKL protein kinase MLK family","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Src family","AGC protein kinase PKN family","Other protein
 kinase IKK family","CK1 protein kinase CK1 family","STE protein kinase STE7 family","CAMK protein kinase PKD family","AGC protein kinase GRK family","CMGC protein kinase CDKL family","Tyrosine protei
n kinase Fak family","Tyrosine protein kinase JakA family","CMGC protein kinase RCK family","Other protein kinase NKF4 family","Other protein kinase PLK family","STE protein kinase STE11 family","CAMK
 protein kinase unique family","Tyrosine protein kinase Alk family","Other protein kinase Meta subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase
 RSK subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase PFTAIRE","STE protein kinase MST subfamily","AGC protein kinase CRIK subfamily","CAMK protein kinase NuaK subfamily","AGC prote
in kinase PKC eta subfamily","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase KHS subfamily","CMGC protein kinase Dyrk1 subfamily","AGC protein
 kinase PKC delta subfamily","CMGC protein kinase ERK5","AGC protein kinase MSK subfamily","Other protein kinase PKR","CMGC protein kinase PCTAIRE","CMGC protein kinase CDK8 subfamily","TKL protein ki
nase MLK subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK5 subfamily","Tyrosi
ne protein kinase Srm","STE protein kinase TAO subfamily","AGC protein kinase PKC alpha subfamily","TKL protein kinase TAK1 subfamily","CK1 protein kinase CK1-a","STE protein kinase MSN subfamily","TK
L protein kinase STKR1","CMGC protein kinase JNK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase ROCK subfam
ily","CMGC protein kinase MAK","STE protein kinase MEKK2","AGC protein kinase p70 subfamily","TKL protein kinase HH498 subfamily","Other protein kinase HRI","Tyrosine protein kinase Csk family","CMGC 
protein kinase SRPK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Sev family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein
 kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5
-kinase family)","Other protein kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","CAMK2 family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","CLK family","STE20 f
amily","DMPK family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","TKL: Tyrosine kinase-like","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","PIM family",
"Glycogen synthase kinase (GSK) family","Mitogen-activated protein kinases (MAP kinases)","YANK family","Death-associated kinase (DAPK) family","Phosphorylase kinase (PHK) family","DCAMKL family","Pro
tein kinase N (PKN) family","Casein kinase 1 (CK1) family","STE7 family","Protein kinase D (PKD) family","G protein-coupled receptor kinases (GRKs)","Cyclin-dependent kinase-like (CDKL) family","RCK f
amily","CAMK1 family","STE11 family","CAMK-unique family","Vaccina related kinase (VRK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Other-unique family","Recept
or tyrosine kinases (RTKs)","CAMKK family","TAIRE subfamily","CDK1 subfamily","RSK subfamily","MKN subfamily","MST subfamily","Other DMPK family kinases","NuaK subfamily","Eta subfamily","Receptor ser
ine/threonine kinase (RSTK) family","KHS subfamily","Unc-51-like kinase (ULK) family","Interleukin-1 receptor-associated kinase (IRAK) family","Leucine-rich repeat kinase (LRRK) family","Dyrk1 subfami
ly","CDK4 subfamily","Delta subfamily","GSK subfamily","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","MSK subfamily","NAK family","PEK family","Numb-associated kinase (NAK) family","CDK8 sub
family","Mixed Lineage Kinase (MLK) family","GEK subfamily","CRK7 subfamily","CDK7 subfamily","CDK9 subfamily","CDK5 subfamily","IKK family","TAO subfamily","Erk7 subfamily","MSN subfamily","JNK subfa
mily","Opsin/rhodopsin kinases","HIPK subfamily","AMPK subfamily","Rho kinase","NKF4 family","Polo-like kinase (PLK) family","p70 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor famil
y","Meta subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type II receptor ser
ine/threonine kinases","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I receptor serine/threonine kinases","Abl family","Other PEK family kinases","MLK subfamily","Src family",
"TAK1 subfamily","Fak family","Janus kinase (JakA) family","HH498 subfamily","SRPK family","GRK4 subfamily","p38 subfamily","Csk family","Syk family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System",Disease,"Cell Cycle","Vesicle-mediated transport",Hemostasis,"Cellular res
ponses to external stimuli","Muscle contraction","Nervous system development","Signaling by GPCR","Metabolism of carbohydrates","Transmission across Chemical Synapses","RNA Polymerase II Transcription
","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Signaling by Hippo","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and second messengers","Si
gnaling by NODAL","Signaling by TGFB family members","Signaling by Non-Receptor Tyrosine Kinases",Mitotic,"Intracellular signaling by second messengers","Infectious disease","Membrane Trafficking","Me
tabolism of lipids","Cell surface interactions at the vascular wall","Cellular responses to stress","Cardiac conduction","Cytokine Signaling in Immune system","Disorders of Developmental Biology","MTO
R signalling","Axon guidance","GPCR downstream signalling","Glycogen metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor C
ascades","Signaling by VEGF","RHO GTPase Effectors","Fcgamma receptor (FCGR) dependent phagocytosis","Signaling by KIT in disease","Regulation of signaling by NODAL","Signaling by BMP","Signaling by P
TK6","Mitotic G1 phase and G1/S transition","DAG and IP3 signaling","SARS-CoV Infections","Leishmania infection","Clathrin-mediated endocytosis","Influenza Infection","trans-Golgi Network Vesicle Budd
ing","Signaling by Insulin receptor","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","HIV Infection","FLT3 signaling in disease","Signaling by PDGFR in disease","M Phase"
,"Sphingolipid metabolism","Cellular Senescence","Regulation of mitotic cell cycle","Ion homeostasis","PIP3 activates AKT signaling","Signaling by Interleukins","Signaling by WNT in cancer","Interfero
n Signaling","Mitotic G2-G2/M phases","Disorders of Nervous System Development","Signaling by NTRKs","mTORC1-mediated signalling","Response of EIF2AK1 (HRI) to heme deficiency","Signaling by TGF-beta 
Receptor Complex in Cancer","Semaphorin interactions","G alpha (q) signalling events","Glycogen breakdown (glycogenolysis)","Activation of NMDA receptors and postsynaptic events","Transcriptional Regu
lation by TP53","Toll Like Receptor 5 (TLR5) Cascade","VEGFA-VEGFR2 Pathway","RHO GTPases activate CIT","Transcriptional Regulation by VENTX","EPH-Ephrin signaling","Role of phospholipids in phagocyto
sis","G alpha (z) signalling events","Drug resistance of KIT mutants","Toll Like Receptor 2 (TLR2) Cascade","PTK6 promotes HIF1A stabilization","G0 and Early G1","G1 Phase","CaM pathway","SARS-CoV-1 I
nfection","Parasite infection","G alpha (i) signalling events","L1CAM interactions","Cargo recognition for clathrin-mediated endocytosis","NS1 Mediated Effects on Host Pathways","Golgi Associated Vesi
cle Biogenesis","Insulin receptor signalling cascade","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","HIV Life Cycle","Signaling by FLT3 ITD and TKD mutants",
"PTK6 Down-Regulation","RHO GTPases activate PKNs","Toll Like Receptor 4 (TLR4) Cascade","Host Interactions of HIV factors","Drug resistance of PDGFR mutants","Mitotic Metaphase and Anaphase","Sphingo
lipid de novo biosynthesis","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle proteins","PTEN Regulation","Interleukin-2 family signaling","Signaling by AMER1 mutants","I
nterferon alpha/beta signaling","G2/M Transition","Pervasive developmental disorders","Signaling by NTRK1 (TRKA)","Interleukin-1 family signaling","Negative regulation of the PI3K/AKT network","Loss o
f Function of SMAD2/3 in Cancer","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Gastrin-CREB signalling pathway via PKC and MAPK","Post NMDA receptor activation events","Regulati
on of TP53 Activity","MyD88 cascade initiated on plasma membrane","EPHA-mediated growth cone collapse","Dasatinib-resistant KIT mutants","Toll Like Receptor TLR6:TLR2 Cascade","Cyclin D associated eve
nts in G1","Calmodulin induced events","SARS-CoV-1 Genome Replication and Transcription","Leishmania phagocytosis","Visual phototransduction","Recycling pathway of L1","Inhibition of PKR","IRS-mediate
d signalling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","TP53 Regulates Transcription of DNA Repair Genes","Late Phase of HIV Life Cycle","STAT5 activation downstream of FLT3 ITD mutan
ts","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","MyD88-independent TLR4 cascade","The role of Nef in HIV-1 replication and disease pathogenesis","
Imatinib-resistant PDGFR mutants","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","EPHB-mediated forward signaling","Regulation of PTEN stability and 
activity","Interleukin-2 signaling","Interleukin-15 signaling","Truncations of AMER1 destabilize the destruction complex","Regulation of IFNA signaling","Sema4D in semaphorin signaling","Centrosome ma
turation","Loss of function of MECP2 in Rett syndrome","Signalling to ERKs","Interleukin-1 signaling","Signalling to ERK5",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","SMAD2/3 Phosphorylation Mot
if Mutants in Cancer","EGFR Transactivation by Gastrin","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated 
activation of RAS signaling","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Replication of the SARS-CoV-1 genome","FCGR3A-mediated phagocytosis","The phototransductio
n cascade","Activation of AMPK downstream of NMDARs","PI3K Cascade","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","TRIF(TICAM1)-mediated TLR4 signaling","Nef-
mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Sema4D induced cel
l migration and growth-cone collapse","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of phosphorylation of MECP2 at T308","Signalling to RAS","Nuclear En
velope (NE) Reassembly","Regulation of TP53 Activity through Acetylation","Long-term potentiation","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK target
s/ Nuclear events mediated by MAP kinases","RSK activation",Inactivation,"recovery and regulation of the phototransduction cascade","activated TAK1 mediates p38 MAPK activation","HIV Transcription Elo
ngation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","APC:Cdc20 mediated degradation of cel
l cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","p38MAPK events","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated h
uman TAK1","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","CREB phosphorylation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","Activation o
f the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Signaling by ERB
B2","Downregulation of ERBB2 signaling","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
{CDK1,CDK2,CDK4,CDK5,CDK6,CDK7,CDK8,CDK9,EGFR,PYGM}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{426F406,J-505589,J505589,Flavopiridol,146426-40-6,146426406,"Alvocidib free base",C21H20ClNO5,"146426-40-6 (free base)","146426406 (free base)",PubChem22427,SCHEMBL3651,CHEMBL8817,SYN1040,BCPP000228,
ZINC5966679,ZINC18825325,AKOS015967288,"Flavopiridol (Alvocidib, HMR-1275)","Flavopiridol (Alvocidib, HMR1275)",BCP9000689,SB1,SY-Flavopiridol,"Flavopiridol (HMR-1275, Alvocidib, L868275)"}

> <pdid>
PD003362

> <targets>
{CDK,Apoptosis,Autophagy,HIV}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5459219}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   12.4289  -10.2253    0.0000 C   0  0
   11.1294  -10.9745    0.0000 C   0  0
   11.1290  -12.4745    0.0000 C   0  0
   12.4281  -11.7250    0.0000 C   0  0
    9.8319  -10.2254    0.0000 C   0  0
    9.6751   -8.7336    0.0000 O   0  0
    8.2168   -8.4417    0.0000 C   0  0
    7.6035   -7.0719    0.0000 C   0  0
    6.1107   -6.9172    0.0000 S   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 C   0  0
    7.4579   -9.7208    0.0000 N   0  0
    8.4616  -10.8355    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 12 22  2  0
 22 23  1  0
 23 10  2  0
  7 24  2  0
 24 25  1  0
 25  5  2  0
M  END
> <name>
CCI_2022

> <id>
29057

> <plate>
HYCPK24638

> <well>
B12

> <supplier_cmpd_name>
SNS-032

> <ctcr_id>
2475

> <supplier_cmpd_id>
HY-10008

> <smiles>
CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1

> <pd_targets>
{MAPK6,BRSK2,MAK,HIPK2,CDK1,CIT,CDK9,CCNB1,FLT3,CSNK1E,AURKA,CDKL2,MAP3K7,CCNE1,CDK2,MKNK1,CDK19,CDK8,AURKC,CLK1,CDK7,CLK2,CDK5,CDK3,CDK16,CDK14,DCLK3,DCLK1,STK17A,DYRK1B,MAPK4,CCNH,CSNK1D,DYRK2,DYRK1
A,MYLK3,CCND1,CDK4,IRAK3,CCNE2,PRKD1,CDKL5,HIPK3,RIOK2,PRKD3,GSK3A,MELK,MAPK10,CDK11A,CLK4,DCLK2,STK36,GAK,CDK17,PAK3,CDK15,HIPK1,PHKG2,MKNK2,MYLK2,COQ8B,TAOK3,NUAK2,MAPK15,PRKD2,TGFBR2,PHKG1,MYLK4,PR
KAA1,BRAF,CASK,TAOK2,MYLK,CSNK1A1,CCND2,CCND3,MAPK7,GSK3B,MAST1,TAOK1,RPS6KA5,CDK11B,CCNB2,CCNB3,CDKL3,CCNT1,ULK1,CILK1,CDK13,FLT1,CDK18,CCNA2,MNAT1,CDK5R1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","Other protein kinase group","TK
L protein kinase group","Atypical protein kinase group","STE protein kinase group","CMGC protein kinase MAPK family","CAMK protein kinase CAMK1 family","CMGC protein kinase RCK family","CMGC protein k
inase DYRK family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","Tyrosine protein kinase PDGFR family","CK1 protein kinase CK1 family","Other protein kinase AUR family","CMGC prot
ein kinase CDKL family","TKL protein kinase MLK family","CAMK protein kinase MAPKAPK family","CMGC protein kinase CLK family","CAMK protein kinase DCAMK1 family","CAMK protein kinase DAPK family","CAM
K protein kinase MLCK family","TKL protein kinase IRAK family","CAMK protein kinase PKD family","Atypical protein kinase RIO family","CMGC protein kinase GSK family","Other protein kinase ULK family",
"Other protein kinase NAK family","STE protein kinase STE20 family","CAMK protein kinase PHk family","Atypical protein kinase ABC1 family","TKL protein kinase STKR family","TKL protein kinase RAF fami
ly","AGC protein kinase MAST family","AGC protein kinase RSK family","Tyrosine protein kinase VEGFR family","CMGC protein kinase ERK3","CAMK protein kinase BRSK subfamily","CMGC protein kinase MAK","C
MGC protein kinase HIPK subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase TAK1 subfamily","CAMK protein kinas
e MNK subfamily","CMGC protein kinase CDK8 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase PFTAIRE","CMG
C protein kinase Dyrk1 subfamily","CMGC protein kinase Dyrk2 subfamily","Atypical protein kinase RIO2 subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase JNK subfamily","CMGC protein 
kinase PITSLRE subfamily","CMGC protein kinase PCTAIRE","STE protein kinase PAKA subfamily","Atypical protein kinase ABC1-A subfamily","STE protein kinase TAO subfamily","CAMK protein kinase NuaK subf
amily","TKL protein kinase STKR Type 2 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase ERK5","AGC protein kinase MSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC fami
lies","Receptor kinases","CK1: Casein kinase 1",Atypical,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Mitogen-activated protein kinases (MAP kinases)","CAMK-like (CAMKL) famil
y","RCK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Cyclin-dependent kinase (CDK) family","DMPK family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family"
,"Other protein kinases","Cyclin-dependent kinase-like (CDKL) family","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CLK family","DCAMKL family","Death-associated kinase
 (DAPK) family","Myosin Light Chain Kinase (MLCK) family","Protein kinase D (PKD) family","RIO family","Glycogen synthase kinase (GSK) family","STE20 family","Phosphorylase kinase (PHK) family","ABC1 
family","CASK family","MAST family","RSK family","ERK subfamily","BRSK subfamily","HIPK subfamily","CDK1 subfamily","Other DMPK family kinases","CDK9 subfamily","Receptor tyrosine kinases (RTKs)","Aur
ora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","MKN subfamily","CDK8 subfamily","CDK7 subfamily","CDK5 subfamily","TAIRE subfamily","Dyrk1 subfamily","Dyrk2 subfamily","Interleukin-1 rec
eptor-associated kinase (IRAK) family","CDK4 subfamily","RIO2 subfamily","GSK subfamily","MELK subfamily","JNK subfamily","PITSLRE subfamily","Unc-51-like kinase (ULK) family","Numb-associated kinase 
(NAK) family","PAKA subfamily","ABC1-B subfamily","TAO subfamily","NuaK subfamily","Erk7 subfamily","Receptor serine/threonine kinase (RSTK) family","AMPK subfamily","RAF family","MSK subfamily","CRK7
 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TAK1 subfamily","Type II receptor serine/threonine kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family
"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,"Immune System",Metabolism,"Metabolism of RNA","Vesicle-mediated transport","Developmental Biology","Neuronal System",Auto
phagy,"MAPK family signaling cascades","RNA Polymerase II Transcription",Mitotic,"Signaling by Rho GTPases","Infectious disease","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Metabo
lism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","rRNA processing","Membrane Trafficking","Nervous system development","Metabolism of carbohydrates","
Transmission across Chemical Synapses",Macroautophagy,"MAPK6/MAPK4 signaling","Generic Transcription Pathway","Regulation of mitotic cell cycle","RHO GTPase Effectors","HIV Infection","Signaling by In
sulin receptor","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by FGFR","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","Mitotic G1 phase and G1/S tran
sition","Sphingolipid metabolism","rRNA processing in the nucleus and cytosol","SARS-CoV Infections","trans-Golgi Network Vesicle Budding","Axon guidance","Glycogen metabolism","Signaling by TGF-beta 
Receptor Complex in Cancer","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by WNT in cancer","M Phase","Selective autophagy","Signaling by VEGF","Tra
nscriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","RHO GTPases activate CIT","HIV Life Cycle","Insulin receptor signalling cascade","G2/M Transition","Toll Like Rece
ptor 4 (TLR4) Cascade","Signaling by FGFR4","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","G0 and Early G1","Toll Like Receptor 2 (TLR2) Cascade","Sphingolip
id de novo biosynthesis","G1 Phase","Major pathway of rRNA processing in the nucleolus and cytosol","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","
EPH-Ephrin signaling","Glycogen breakdown (glycogenolysis)","Loss of Function of SMAD2/3 in Cancer","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","RHO GTPases acti
vate PAKs","Signaling by AMER1 mutants","Mitotic Metaphase and Anaphase",Mitophagy,"VEGF ligand-receptor interactions","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degra
dation of mitotic proteins","Late Phase of HIV Life Cycle","IRS-mediated signalling","Centrosome maturation","MyD88-independent TLR4 cascade","Negative regulation of FGFR4 signaling","Constitutive Sig
naling by NOTCH1 HD+PEST Domain Mutants","Toll Like Receptor TLR6:TLR2 Cascade","Cyclin D associated events in G1","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma 
membrane","Ephrin signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Signalling to ERKs","Assembly and cell surface presentation of NMDA receptors","Truncations of AMER1 destabilize the des
truction complex","Mitotic Anaphase","Receptor Mediated Mitophagy","TP53 Regulates Transcription of DNA Repair Genes","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activit
y through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","PI3K Cascade","Loss of proteins required for interphase microtubule organization fr
om the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Spry regulation of FGF signaling","Regulation of TP53 Expression and Degradation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Re
plication of the SARS-CoV-1 genome","MAP kinase activation","Recruitment of mitotic centrosome proteins and complexes","Prolonged ERK activation events","Separation of Sister Chromatids","APC:Cdc20 me
diated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 com
plex within TLR4 complex","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat
-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1
 Tat","ERKs are inactivated"}

> <broad_targets>
{CDK2,CDK7,CDK9}

> <broad_moa>
{"CDK inhibitor","cell cycle inhibitor","MCL1 inhibitor"}

> <synonyms>
{MS38703,SNS-032,SNS032,345627-80-7,345627807,BMS-387032,BMS387032,"SNS 032","BMS 387032","SNS-032 (BMS-387032)","SNS032 (BMS387032)",UNII-9979I93686,UNII9979I93686,"SNS-032 (hydrochloride)","SNS032 (
hydrochloride)",CHEMBL296468,C17H24N4O2S2,"345627-80-7 (free base)","345627807 (free base)",9979I93686,BMS-387072,BMS387072,Kinome_3820,Kinome3820,Kinome-3820,"Kinome 3820",PubChem16670,Tube004,c,T604
9,S1145,SNS-032(BMS-387032)}

> <pdid>
PD003662

> <targets>
{CDK,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3025986}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2494    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    3.8933    0.7554    0.0000 O   0  0
    2.5919    1.5012    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  5  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29058

> <plate>
HYCPK24635

> <well>
C3

> <supplier_cmpd_name>
Dolutegravir intermediate-1

> <ctcr_id>
14292

> <supplier_cmpd_id>
HY-100083

> <smiles>
COC(CN1C=C(C(=O)O)C(=O)C(=C1C(=O)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100083,"Dolutegravir intermediate-1","Dolutegravir intermediate-1"}

> <pdid>
PD103280

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
   11.6192    2.6969    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.0451    0.1633    0.0000 C   0  0
    9.1366    1.9269    0.0000 C   0  0  2  0  0  0
    8.6920    3.3595    0.0000 O   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    6.6534    1.1562    0.0000 N   0  0
    5.6342    0.0546    0.0000 C   0  0  1  0  0  0
    6.0788   -1.3780    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
29059

> <plate>
HYCPK24646

> <well>
A19

> <supplier_cmpd_name>
Semagacestat

> <ctcr_id>
7153

> <supplier_cmpd_id>
HY-10009

> <smiles>
CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel","Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{PSEN1}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{Semagacestat,425386-60-3,425386603,LY450139,"Semagacestat (LY450139)",LY-450139,"LY 450139",UNII-3YN0602W4W,UNII3YN0602W4W,866488-53-1,866488531,3YN0602W4W,"Semagacestat (USAN:INN)",PubChem20549,"Sem
agacestat (USAN/INN)","Semagacestat; LY450139",cc-411,cc411,MLS00601018,T6125,S1594,semagacestat}

> <pdid>
PD003375

> <targets>
{Gamma-secretase,Amyloid-²,Notch,³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{9843750}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  3 17  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
29060

> <plate>
HYCPK24638

> <well>
D12

> <supplier_cmpd_name>
KNK437

> <ctcr_id>
11578

> <supplier_cmpd_id>
HY-100110

> <smiles>
C1CN(C(=O)/C/1=C/c1cc2c(cc1)OCO2)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KNK437,218924-25-5,218924255,"1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-","1Pyrrolidinecarboxaldehyde, 3(1,3benzodioxol5ylmethylene)2oxo",KNK-437,ZINC7508,"(3E)-3-(1,3-Benz
odioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde","(3E)3(1,3Benzodioxol5ylmethylidene)2oxopyrrolidine1carbaldehyde",3-((2H-1,3((2H1,3-benzodioxol-5-yl)methylidene)-2-oxopyrrolidine-1-carb,3ben
zodioxol5yl)methylidene)2oxopyrrolidine1carb,T2444}

> <pdid>
PD015683

> <targets>
{HSP105,HSP40,HSP72,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46195007}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2833   -6.2019    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 C   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -3.7332   -0.7122    0.0000 O   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 N   0  0
   -6.3886   -4.3473    0.0000 C   0  0
   -7.8798   -4.1853    0.0000 C   0  0
   -8.4851   -2.8129    0.0000 N   0  0
   -7.5993   -1.6024    0.0000 C   0  0
   -6.1080   -1.7644    0.0000 C   0  0
   -9.9769   -2.6478    0.0000 C   0  0
  -10.8649   -3.8567    0.0000 O   0  0
  -10.5806   -1.2737    0.0000 C   0  0
  -12.0368   -0.9717    0.0000 O   0  0
  -12.1833    0.5212    0.0000 C   0  0
  -10.8087    1.1217    0.0000 C   0  0
   -9.8128    0.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  1  0
 13  6  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  END
> <name>
CCI_2022

> <id>
29061

> <plate>
HYCPK24633

> <well>
J17

> <supplier_cmpd_name>
GLX351322

> <ctcr_id>
13985

> <supplier_cmpd_id>
HY-100111

> <smiles>
CCOC(=O)c1c2CCCc2sc1NC(=O)CN3CCN(CC3)C(=O)c4occc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100111,GLX351322,GLX351322}

> <pdid>
PD103276

> <targets>
{NADPH Oxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 49  0  0  0  0            999 V2000
    2.6938    3.8890    0.0000 C   0  0
    2.1828    5.2992    0.0000 O   0  0
    0.7053    5.5629    0.0000 C   0  0
    0.1922    6.9724    0.0000 C   0  0
    1.1546    8.1241    0.0000 O   0  0
    0.6395    9.5329    0.0000 C   0  0
   -1.2850    7.2329    0.0000 C   0  0
   -1.7980    8.6424    0.0000 O   0  0
   -2.2491    6.0838    0.0000 C   0  0
   -1.7361    4.6743    0.0000 C   0  0
   -2.7003    3.5252    0.0000 C   0  0
   -0.2589    4.4138    0.0000 C   0  0
    0.2541    3.0043    0.0000 O   0  0
   -3.7277    6.3414    0.0000 C   0  0
   -4.6908    5.1903    0.0000 C   0  0
   -6.1693    5.4479    0.0000 C   0  0
   -7.1324    4.2968    0.0000 C   0  0
   -8.6110    4.5544    0.0000 C   0  0
   -9.5740    3.4033    0.0000 C   0  0
  -11.0526    3.6609    0.0000 C   0  0
  -12.0157    2.5098    0.0000 C   0  0
  -13.4942    2.7674    0.0000 C   0  0
  -14.4573    1.6163    0.0000 C   0  0
  -15.9358    1.8738    0.0000 P   0  3
  -16.8989    0.7228    0.0000 C   0  0
  -16.8968   -0.7772    0.0000 C   0  0
  -18.1947   -1.5291    0.0000 C   0  0
  -19.4948   -0.7809    0.0000 C   0  0
  -19.4970    0.7191    0.0000 C   0  0
  -18.1990    1.4709    0.0000 C   0  0
  -16.4516    3.2832    0.0000 C   0  0
  -17.9293    3.5411    0.0000 C   0  0
  -18.4447    4.9497    0.0000 C   0  0
  -17.4826    6.1005    0.0000 C   0  0
  -16.0049    5.8426    0.0000 C   0  0
  -15.4894    4.4339    0.0000 C   0  0
  -15.4201    0.4645    0.0000 C   0  0
  -16.3823   -0.6863    0.0000 C   0  0
  -15.8668   -2.0949    0.0000 C   0  0
  -14.3891   -2.3528    0.0000 C   0  0
  -13.4269   -1.2020    0.0000 C   0  0
  -13.9424    0.2066    0.0000 C   0  0
    6.3972    2.9750    0.0000 C   0  0
    6.3972    1.4750    0.0000 S   0  0
    5.0980    0.7255    0.0000 O   0  0
    7.6965    0.7255    0.0000 O   0  0
    6.3972   -0.0250    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 24 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 24 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
M  CHG  2  24   1  47  -1
M  END
> <name>
CCI_2022

> <id>
29062

> <plate>
HYCPK24643

> <well>
C21

> <supplier_cmpd_name>
Mitoquinone (mesylate)

> <ctcr_id>
15520

> <supplier_cmpd_id>
HY-100116A

> <smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCC[P+](c2ccccc2)(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MitoQ (mesylate)","MitoQ10 (mesylate)",HY-100116A,"Mitoquinone (mesylate)","Mitoquinone (mesylate)"}

> <pdid>
PD103275

> <targets>
{Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -4.4141   -3.9860    0.0000 C   0  0
   -5.4142   -5.1040    0.0000 C   0  0
   -6.8824   -4.7969    0.0000 C   0  0
   -7.3506   -3.3719    0.0000 C   0  0
   -6.3506   -2.2539    0.0000 C   0  0
   -6.8188   -0.8288    0.0000 F   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19  3  1  0
 19  7  2  0
M  END
> <name>
CCI_2022

> <id>
29063

> <plate>
HYCPK24633

> <well>
L3

> <supplier_cmpd_name>
BW-A 78U

> <ctcr_id>
12528

> <supplier_cmpd_id>
HY-100118

> <smiles>
CNc1ncnc2n(Cc3ccccc3F)cnc12

> <pd_targets>
{PDE5A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 5","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase","cGMP effects"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WA78,101155-02-6,101155026,"BW-A 78U","BWA 78U",BW-A78U,BWA78U,9-(2-fluorobenzyl)-6-(methylamino)-9H-purine,9(2fluorobenzyl)6(methylamino)9Hpurine,9-((2-fluorophenyl)methyl)-N-methylpurin-6-amine,9((
2fluorophenyl)methyl)Nmethylpurin6amine,BW-A-78U,UNII-DX8S5Q0N0S,UNIIDX8S5Q0N0S,DX8S5Q0N0S,"BW A78U","9H-Purin-6-amine, 9-((2-fluorophenyl)methyl)-N-methyl-","9HPurin6amine, 9((2fluorophenyl)methyl)Nm
ethyl",CHEMBL445098,"BRN 4",T5101}

> <pdid>
PD103273

> <targets>
{PDE4,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{127779}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.1284    1.5817    0.0000 C   0  0
    4.2506    0.5865    0.0000 C   0  0
    5.6735    1.0612    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5048    0.0000 S   0  0
   -1.2776   -8.2499    0.0000 C   0  0
   -3.8755   -8.2601    0.0000 O   0  0
   -2.5736   -9.0048    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 14 26  2  0
 26 10  1  0
M  END
> <name>
CCI_2022

> <id>
29064

> <plate>
HYCPK24638

> <well>
D14

> <supplier_cmpd_name>
AZD-5438

> <ctcr_id>
3657

> <supplier_cmpd_id>
HY-10012

> <smiles>
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2

> <pd_targets>
{CCNT1,KCNH2,CDK1,CCNA2,CCND3,CDK4,CDK9,CCNE1,CDK2,CCNB1,CDK10,CDK11B,CDK12,CDK13,CDK14,CDK15,CDK16,CDK17,CDK18,CDK19,CDK20,CDK3,CDK5,CDK6,CDK7,CDK8}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel",Enzyme,"Voltage-gated ion channel",Kinase,"Potassium channels","Protein Kinase","Voltage-gated potassium channel","CMGC protein kinase group","CMGC protein kin
ase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Potassium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated potassium channels","Cyclin-dependent ki
nase (CDK) family","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Muscle contraction","Cell Cycle","Gene expression (Transcription)","Infectious disease","Cardiac conduction",Mitotic,"RNA Polymerase II Transcription","HIV Infection","Phase 3 - rapid repola
risation","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","M Phase","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 P
hase","G1/S Transition","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Late Phase of HIV Life Cycle","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protei
ns","Cyclin D associated events in G1","Cyclin E associated events during G1/S transition","Regulation of TP53 Activity","Mitotic Anaphase","Transcription of the HIV genome","APC/C:Cdc20 mediated degr
adation of mitotic proteins","Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes","Regulation of TP53 Expression and Degradation","Nuclear Envelope (NE) Reassemb
ly","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Initiation of Nuclear Env
elope (NE) Reformation","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{602306-29-6,602306296,AZD5438,"AZD 5438",AZD-5438,CHEMBL488436,UNII-276Z913G29,UNII276Z913G29,MMV676604,276Z913G29,C18H21N5O2S,PubChem19336,cc-215,cc215,MLS006011033,GTPL8473,SCHEMBL5092360,CHEBI:914
19,AMY2766,AOB2219,EX-A069,EXA069,BCPP000368,HMS3295K15,HMS3656B05,HMS3750K15,ACT06825,T2506,S2621}

> <pdid>
PD010916

> <targets>
{CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{16747683}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1884   -2.6408    0.0000 C   0  0  2  0  0  0
    4.6405   -2.9668    0.0000 O   0  0
    4.7578   -4.4622    0.0000 C   0  0  1  0  0  0
    3.3718   -5.0359    0.0000 C   0  0  2  0  0  0
    2.3980   -3.8950    0.0000 C   0  0  1  0  0  0
    0.9019   -4.0031    0.0000 O   0  0
    3.0213   -6.4943    0.0000 O   0  0
    6.0367   -5.2427    0.0000 C   0  0
    7.3541   -4.5254    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  6 10  1  0
 11  1  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  1
 14 17  1  1
 13 18  1  6
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
29065

> <plate>
HYCPK24645

> <well>
G15

> <supplier_cmpd_name>
Tubercidin

> <ctcr_id>
11362

> <supplier_cmpd_id>
HY-100126

> <smiles>
n1(c2c(cc1)c(ncn2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

> <pd_targets>
{RORC,HSPA8,ADK,HSF1,PDCD4}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein",Enzyme,"Unclassified protein","Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nu
clear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Nuclear hormone receptors","Heat shock proteins","Adenosine turnover","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Metabolism of nucleotides","Cyt
okine Signaling in Immune system","Generic Transcription Pathway","Cellular response to heat stress","Nucleotide salvage","Signaling by Interleukins","Transcriptional regulation by RUNX3","HSF1-depend
ent transactivation","Purine salvage","Interleukin-12 family signaling","RUNX3 Regulates Immune Response and Cell Migration","Attenuation phase","Interleukin-12 signaling","Gene and protein expression
 by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tubercidin,7-Deazaadenosine,7Deazaadenosine,69-33-0,69330,"Sparsomycin A",Tubercidine,UNII-M351LCX45Y,UNIIM351LCX45Y,7-deaza-adenosine,7deazaadenosine,"sparsamycin A",CHEMBL267099,M351LCX45Y,"Antibio
tic XK 101-1","Antibiotic XK 1011",CHEBI:48267,"7H-Pyrrolo(2,3-d)pyrimidine, 4-amino-7-beta-D-ribofuranosyl-","7HPyrrolo(2,3d)pyrimidine, 4amino7betaDribofuranosyl","SKI 2699",T7004,Tubercidin}

> <pdid>
PD046183

> <targets>
{DNA/RNA Synthesis,Antibiotic,Bacterial,Influenza Virus}

> <classes>
{DNA Damage/DNA Repair,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6245}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0982    3.7435    0.0000 C   0  0
   -9.0960    5.2436    0.0000 N   0  0
  -10.3939    5.9956    0.0000 C   0  0
  -11.6941    5.2476    0.0000 C   0  0
  -11.6964    3.7476    0.0000 C   0  0
  -10.3985    2.9956    0.0000 C   0  0
  -10.4009    1.4948    0.0000 C   0  0
  -11.7007    0.7460    0.0000 F   0  0
   -9.1029    0.7431    0.0000 F   0  0
  -10.4026   -0.0052    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
M  END
> <name>
CCI_2022

> <id>
29066

> <plate>
HYCPK24645

> <well>
L3

> <supplier_cmpd_name>
JNJ-17203212

> <ctcr_id>
15830

> <supplier_cmpd_id>
HY-100129

> <smiles>
FC(F)(F)c1ccc(NC(=O)N2CCN(CC2)c3ncccc3C(F)(F)F)nc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100129,JNJ-17203212,JNJ-17203212}

> <pdid>
PD021748

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    6.4678  -14.2657    0.0000 Cl  0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
    3.8863   -8.2598    0.0000 C   0  0
    3.8815   -9.7599    0.0000 C   0  0
    2.5802  -10.5059    0.0000 C   0  0
    1.2835   -9.7518    0.0000 C   0  0
    1.2881   -8.2518    0.0000 C   0  0
    2.5895   -7.5059    0.0000 C   0  0
   -0.0093   -7.4974    0.0000 C   0  0
   -1.3060   -6.7434    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  2 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 33 35  1  0
 35 36  3  0
M  END
> <name>
CCI_2022

> <id>
29067

> <plate>
HYCPK24637

> <well>
P8

> <supplier_cmpd_name>
Taranabant

> <ctcr_id>
14789

> <supplier_cmpd_id>
HY-10013

> <smiles>
C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)c3cccc(c3)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MK-0364,HY-10013,Taranabant,Taranabant}

> <pdid>
PD016677

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 I   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 C   0  0
  -10.3911    6.0016    0.0000 C   0  0
  -10.3859    7.5016    0.0000 C   0  0
   -9.0843    8.2471    0.0000 C   0  0
   -7.7879    7.4927    0.0000 C   0  0
   -7.7930    5.9927    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 23 11  1  0
M  END
> <name>
CCI_2022

> <id>
29068

> <plate>
HYCPK24637

> <well>
M9

> <supplier_cmpd_name>
4-IBP

> <ctcr_id>
12768

> <supplier_cmpd_id>
HY-100155

> <smiles>
Ic1ccc(cc1)C(=O)NC3CCN(Cc2ccccc2)CC3

> <pd_targets>
{DRD2,CYP3A4,CYP2D6,MAPK1,CYP2C19,CYP2C9,SIGMAR1,TSHR,CYP1A2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450",Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Kina
se","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrome P450 family 2C","
Glycohormone receptor","Cytochrome P450 family 1A","Dopamine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytoc
hrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Sigma receptors","Dopamine receptors","CYP3 family","CYP2 family: drug metabolising s
ubset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System",Disease,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","Innate Immune System","Infectious disease","GPCR ligand binding","Biosynth
esis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","SARS-CoV Infections","Leishmania infection","Class A/1 (Rhodopsin-like rece
ptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Potential therapeutics for SARS","Leishmania parasite growth and surviv
al","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine 
receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SIGMAR1}

> <broad_moa>
{"sigma receptor agonist"}

> <synonyms>
{IB,4-IBP,4IBP,155798-08-6,155798086,N-(1-benzylpiperidin-4-yl)-4-iodobenzamide,N(1benzylpiperidin4yl)4iodobenzamide,155798-12-2,155798122,N-(N-Benzylpiperidin-4-yl)-4-iodobenzamide,N(NBenzylpiperidin
4yl)4iodobenzamide,CHEMBL50112,N-(1-Benzyl-4-piperidinyl)-4-iodobenzamide,N(1Benzyl4piperidinyl)4iodobenzamide,NSC667672,4-iodo-N-(1-(phenylmethyl)-4-piperidinyl)benzamide,4iodoN(1(phenylmethyl)4piper
idinyl)benzamide,BPIBA,Benzamide,T4596}

> <pdid>
PD021943

> <targets>
{¦Ò1,¦Ò2,Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{132995}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 N   0  0
   -2.6181    7.4957    0.0000 C   0  0  1  0  0  0
   -3.9209    8.2391    0.0000 C   0  0
   -1.3224    8.2532    0.0000 C   0  0
   -1.3274    9.7532    0.0000 C   0  0
   -0.0310   10.5076    0.0000 C   0  0
    1.2706    9.7621    0.0000 C   0  0
    2.5671   10.5165    0.0000 F   0  0
    1.2757    8.2621    0.0000 C   0  0
   -0.0207    7.5077    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.6372   -6.4981    0.0000 C   0  0
    1.2149   -3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 11 21  1  0
 21  7  1  0
 21 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
29069

> <plate>
HYCPK24645

> <well>
H10

> <supplier_cmpd_name>
E 2012

> <ctcr_id>
15804

> <supplier_cmpd_id>
HY-10016

> <smiles>
COc1cc(\C=C\2/CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1n4cnc(C)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10016,"E 2012","E 2012"}

> <pdid>
PD048031

> <targets>
{³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    5.4926   -3.9277    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 O   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -3.7193    4.2651    0.0000 C   0  0
   -5.0706    3.6138    0.0000 F   0  0
   -3.8312    2.7693    0.0000 F   0  0
   -3.6081    5.7618    0.0000 C   0  0
   -4.8475    6.6068    0.0000 F   0  0
   -2.2569    6.4130    0.0000 F   0  0
   -3.4963    7.2576    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17  6  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
29070

> <plate>
HYCPK24645

> <well>
D5

> <supplier_cmpd_name>
Toll-like receptor modulator

> <ctcr_id>
15782

> <supplier_cmpd_id>
HY-10018

> <smiles>
CCOC(=O)C1=Cc2ccc(cc2N=C(N)C1)C(F)(F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10018,"Toll-like receptor modulator","Toll-like receptor modulator"}

> <pdid>
PD013047

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    5.2096    5.9864    0.0000 S   0  0
    5.2157    7.4864    0.0000 F   0  0
    6.5058    5.2315    0.0000 F   0  0
    6.5115    6.7313    0.0000 F   0  0
    3.9135    6.7415    0.0000 F   0  0
    5.2037    4.4864    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1047    0.0000    0.0000 C   0  0
   -5.8543   -1.2993    0.0000 C   0  0
   -5.8555    1.2985    0.0000 F   0  0
   -6.6047   -0.0008    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
 12 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23  2  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
29071

> <plate>
HYCPK24646

> <well>
D11

> <supplier_cmpd_name>
DSM265

> <ctcr_id>
15895

> <supplier_cmpd_id>
HY-100184

> <smiles>
Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n3nc(nc3n1)C(C)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100184,DSM265,DSM265}

> <pdid>
PD058088

> <targets>
{Dihydroorotate Dehydrogenase,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
M  END
> <name>
CCI_2022

> <id>
29072

> <plate>
HYCPK24641

> <well>
B18

> <supplier_cmpd_name>
SMER28

> <ctcr_id>
11488

> <supplier_cmpd_id>
HY-100200

> <smiles>
C=CCNc1ncnc2c1cc(cc2)Br

> <pd_targets>
{NCOA3,HTT,ALDH1A1,HPGD,LMNA,KDM4E,NS1,NCOA1,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Enzyme,"Other nuclear protein",Writer,Oxidoreductase,Eraser,Kinase,"Histone acetyltransferase","Lysine demethylase","Protein Kinase","SRC family","Jumonj
i domain-containing","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases",Atypical,"Ph
osphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations",Mitotic,"Regulation of lipid metabolism by PPARalpha","Gener
ic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Metabolism of steroids","PPARA activates gene expression","T
ranscriptional Regulation by MECP2","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcriptional Regulation by TP53","R
egulation of MECP2 expression and activity","Biosynthesis of D-series resolvins","Mitotic Anaphase","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","Nuclear Envelope (NE) Reasse
mbly","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradati
on"}

> <broad_targets>
{SNCA}

> <broad_moa>
{"autophagy inducer"}

> <synonyms>
{SMER28,307538-42-7,307538427,"SMER 28",N-Allyl-6-bromoquinazolin-4-amine,NAllyl6bromoquinazolin4amine,6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine,6bromoN(prop2en1yl)quinazolin4amine,SMER-28,6-Bromo-
N-2-propenyl-4-quinazolinamine,6BromoN2propenyl4quinazolinamine,6-bromo-N-prop-2-enylquinazolin-4-amine,6bromoNprop2enylquinazolin4amine,6-bromo-N-prop-2-enyl-4-quinazolinamine,6bromoNprop2enyl4quinaz
olinamine,CHEMBL494325,T3155}

> <pdid>
PD038696

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{1560402}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4855   -9.7649    0.0000 C   0  0
   -7.7845  -10.5149    0.0000 C   0  0
   -9.0836   -9.7649    0.0000 C   0  0
   -9.0836   -8.2649    0.0000 C   0  0
   -7.7846   -7.5149    0.0000 N   0  0
   -6.4920   -5.2655    0.0000 C   0  0
   -6.4986   -3.7646    0.0000 C   0  0
   -7.7994   -3.0177    0.0000 C   0  0
   -7.8030   -1.5177    0.0000 C   0  0
   -6.5058   -0.7646    0.0000 C   0  0
   -5.2050   -1.5114    0.0000 C   0  0
   -5.2014   -3.0114    0.0000 N   0  0
   -1.2956   -3.7547    0.0000 C   0  0
   -1.2951   -5.2556    0.0000 C   0  0
    0.0026   -6.0079    0.0000 C   0  0
    0.0001   -7.5079    0.0000 C   0  0
   -1.3003   -8.2557    0.0000 C   0  0
   -2.5980   -7.5034    0.0000 C   0  0
   -2.5954   -6.0034    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29073

> <plate>
HYCPK24643

> <well>
C7

> <supplier_cmpd_name>
TPEN

> <ctcr_id>
12314

> <supplier_cmpd_id>
HY-100202

> <smiles>
c1ccnc(c1)CN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1

> <pd_targets>
{MAPT}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TPEN,16858-02-9,16858029,"N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine","N,N,N',N'Tetrakis(2pyridylmethyl)ethylenediamine",TPEDA,"N1,N1,N2,N2-Tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine","N1
,N1,N2,N2Tetrakis(pyridin2ylmethyl)ethane1,2diamine",UNII-R9PTU1U29I,UNIIR9PTU1U29I,"N,N,N',N'-tetrakis(2-pyridylmethyl)ethane-1,2-diamine","N,N,N',N'tetrakis(2pyridylmethyl)ethane1,2diamine",1,2-Etha
nediamine,2Ethanediamine,N,N',N'-tetrakis(2-p,N'tetrakis(2p,T3952}

> <pdid>
PD021426

> <targets>
{Autophagy,Apoptosis,Reactive Oxygen Species}

> <classes>
{Autophagy,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5519}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    3.9000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
    9.7838   -0.9467    0.0000 C   0  0
    9.0000    0.4206    0.0000 N   0  0
    9.7838    1.7149    0.0000 C   0  0
   11.0781    2.0430    0.0000 C   0  0
   10.6771    0.6029    0.0000 C   0  0
   11.0781   -1.2930    0.0000 C   0  0
   12.2448   -0.3633    0.0000 C   0  0
   13.5027   -1.0925    0.0000 C   0  0
   14.8152   -0.3633    0.0000 C   0  0
   16.1095   -1.0925    0.0000 N   0  0
   17.4039   -0.3633    0.0000 C   0  0
   17.4039    1.1133    0.0000 C   0  0
   16.1095    1.8607    0.0000 N   0  0
   14.8152    1.1133    0.0000 C   0  0
   13.5027    1.8607    0.0000 C   0  0
   12.2448    1.1133    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 26 17  1  0
M  END
> <name>
CCI_2022

> <id>
29074

> <plate>
HYCPK24640

> <well>
D18

> <supplier_cmpd_name>
Varenicline (Tartrate)

> <ctcr_id>
7131

> <supplier_cmpd_id>
HY-10021

> <smiles>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.C1NCC2CC1c3cc4nccnc4cc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D06282,815V875,Q-101415,Q101415,Q27157813,"Varenicline tartrate",Chantix,375815-87-5,375815875,Champix,"Varenicline (Tartrate)",CHEBI:84507,"CP 526555-18","CP 52655518","Champix (TN)","Chantix (TN)",
"varenicline monotartrate","CP-526,555-18","CP526,55518",DSSTox_CID_28998,DSSToxCID28998,DSSTox-CID-28998,"DSSTox CID 28998",DSSTox_RID_83263,DSSToxRID83263,DSSTox-RID-83263,"DSSTox RID 83263",DSS,T16
57,S1440,"Varenicline Tartrate"}

> <pdid>

> <targets>
{AChR,nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{9906942}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4135    4.4923    0.0000 C   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 Cl  0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 C   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
   -6.5018   -3.7420    0.0000 C   0  0
   -6.5067   -5.2420    0.0000 O   0  0
   -7.7992   -2.9877    0.0000 O   0  0
   -9.1010   -3.7330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  8 16  1  0
 16 17  1  0
 17  5  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 16 22  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29075

> <plate>
HYCPK24645

> <well>
B19

> <supplier_cmpd_name>
RSL3

> <ctcr_id>
16196

> <supplier_cmpd_id>
HY-100218A

> <smiles>
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](N1C(=O)CCl)c4ccc(cc4)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(1S,3R)-RSL3",HY-100218A,RSL3,RSL3}

> <pdid>
PD003494

> <targets>
{Ferroptosis,Glutathione Peroxidase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 N   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
   -9.1067    5.2333    0.0000 C   0  0
  -10.3985    2.9794    0.0000 O   0  0
  -10.4032    4.4792    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 21 28  1  0
 28 29  2  0
 29 18  1  0
 17 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
CCI_2022

> <id>
29076

> <plate>
HYCPK24645

> <well>
B15

> <supplier_cmpd_name>
AM-2394

> <ctcr_id>
11779

> <supplier_cmpd_id>
HY-100221

> <smiles>
O=C(NC)Nc1cc(Oc2cc(C)cnc2)c(c2ccc(OCC(C)(O)C)nc2)cn1

> <pd_targets>
{GCK}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Miscellaneous protein kinases",Hexokinases}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{M239,AM-2394,AM2394,1442684-77-6,1442684776,CHEMBL4454070,"AM 2394",BCP18588,EX-A1081,EXA1081,BDBM50533159,AKOS030211013,ZINC206929891,CS-6079,CS6079,"AM-2394;AM 2394","AM2394;AM 2394",BS-15393,BS153
93,HY-100221,HY100221,A16331,T3312}

> <pdid>
PD053610

> <targets>
{glucokinase,Glucokinase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71603585}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.3222   -3.0635    0.0000 N   0  0
    8.8153   -2.9121    0.0000 N   0  0
    9.6951   -4.1270    0.0000 C   0  0
   11.1872   -3.9726    0.0000 C   0  0
   11.7995   -2.6033    0.0000 N   0  0
   10.9198   -1.3883    0.0000 C   0  0
    9.4277   -1.5427    0.0000 C   0  0
   13.2920   -2.4458    0.0000 C   0  0
   13.9027   -1.0748    0.0000 C   0  0
   15.3943   -0.9152    0.0000 C   0  0
   16.0018    0.4562    0.0000 C   0  0
   15.1179    1.6682    0.0000 C   0  0
   13.6264    1.5086    0.0000 C   0  0
   13.0188    0.1372    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
 13  2  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
29077

> <plate>
HYCPK24645

> <well>
B13

> <supplier_cmpd_name>
SANT-1

> <ctcr_id>
1221

> <supplier_cmpd_id>
HY-100224

> <smiles>
Cc1nn(c2ccccc2)c(C)c1C=NN3CCN(CC3)Cc4ccccc4

> <pd_targets>
{LEF,SMO,MAPK1,FTL,CYP3A4,SHH}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein",Protease,"Frizzled family G protein-coupled receptor",Kinase,"Cytochrome P450","Metallo protease","Smoothened receptor (frizzled family GPCR)","Prote
in Kinase","Cytochrome P450 family 3","Metallo protease MAE clan","CMGC protein kinase group","Cytochrome P450 family 3A","Metallo protease M34 family","CMGC protein kinase MAPK family","Cytochrome P4
50 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Class Frizzled GPCRs","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protei
n kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Organelle biogenesis and maintenance","Immune System","Vesicle-mediated transport",Metabolism,"Infectious disease","Cilium Assembly","Innate Immune System","Membrane Trafficking","Metabolism
 of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Uptake and actions of bacterial toxins","Cargo trafficking to the periciliary membrane","Toll-like Recep
tor Cascades","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Hh mutants abrogate ligand secretion","Uptake and function of anthrax toxins","BBSome-m
ediated cargo-targeting to cilium","Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","HHAT G278V doesn't palmitoylate Hh-Np","MyD88 cascade
 initiated on plasma membrane","Biosynthesis of maresins","MAP kinase activation","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
{SHH,SMO}

> <broad_moa>
{"smoothened receptor antagonist"}

> <synonyms>
{ANT,SANT-1,SANT1,304909-07-7,304909077,sant1,Oprea1_457598,Oprea1457598,Oprea1-457598,"Oprea1 457598",HMS3261O13,HMS3268B15,HMS3653E03,AKOS016310914,"N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phen
ylpyrazol-4-yl)methanimine","N(4benzylpiperazin1yl)1(3,5dimethyl1phenylpyrazol4yl)methanimine",ZINC252429345,CCG-221700,CCG221700,LP00396,MCULE-3944934338,MCULE3944934338,SDCCGSBI-0633708.P001,SDCCGSB
I0633708.P001,>=9,T2450,S7092}

> <pdid>
PD010627

> <targets>
{Hedgehog/Smoothened}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{1356208}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
   -7.2216  -10.1965    0.0000 C   0  0
   -5.9242   -9.4437    0.0000 C   0  0
   -4.6238  -10.1913    0.0000 C   0  0
   -5.9265   -7.9429    0.0000 C   0  0
   -4.6283   -7.1897    0.0000 C   0  0
   -4.6306   -5.6889    0.0000 N   0  0
   -3.3324   -4.9357    0.0000 C   0  0
   -2.0320   -5.6833    0.0000 O   0  0
   -3.3347   -3.4349    0.0000 C   0  0  2  0  0  0
   -4.6343   -2.6841    0.0000 C   0  0
   -4.6349   -1.1833    0.0000 C   0  0
   -5.9338   -0.4330    0.0000 C   0  0
   -3.7689   -0.6832    0.0000 C   0  0
   -2.0366   -2.6817    0.0000 N   0  0
   -2.0388   -1.1808    0.0000 C   0  0
   -2.9058   -0.6824    0.0000 O   0  0
   -0.7500   -0.4330    0.0000 C   0  0  1  0  0  0
    0.7500   -0.4330    0.0000 O   0  0
    0.0000    0.8660    0.0000 C   0  0  2  0  0  0
   -0.0032    2.3561    0.0000 C   0  0
   -1.3034    3.1041    0.0000 O   0  0
    1.2944    3.1085    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  6
 17 18  1  0
 18 19  1  0
 19 17  1  0
 19 20  1  1
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
29078

> <plate>
HYCPK24646

> <well>
C18

> <supplier_cmpd_name>
E 64c

> <ctcr_id>
16222

> <supplier_cmpd_id>
HY-100227

> <smiles>
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100227,"E 64c","E 64c"}

> <pdid>
PD019961

> <targets>
{Cathepsin,SARS-CoV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.3370   -2.9810    0.0000 N   0  0
   -6.8040   -3.2902    0.0000 C   0  0
   -7.5561   -4.5880    0.0000 C   0  0
   -9.0561   -4.5856    0.0000 C   0  0
   -9.8040   -3.2854    0.0000 C   0  0
   -9.0519   -1.9876    0.0000 C   0  0
   -7.5519   -1.9899    0.0000 C   0  0
   -6.5472   -0.8772    0.0000 S   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 14  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  4 30  1  0
M  END
> <name>
CCI_2022

> <id>
29079

> <plate>
HYCPK24645

> <well>
B9

> <supplier_cmpd_name>
SZL P1-41

> <ctcr_id>
13097

> <supplier_cmpd_id>
HY-100237

> <smiles>
CCc1c(c(c2c(c1)c(=O)c(co2)c1nc2ccccc2s1)CN1CCCCC1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZL P14","SZL P1-41","SZL P141",222716-34-9,222716349,SZL-P1-41,SZLP141,Oprea1_129502,Oprea1129502,Oprea1-129502,"Oprea1 129502",SCHEMBL16402486,CHEBI:75919,BCP20701,CCG-2707,CCG2707,ZINC4247241,NSC7
99922,STK887802,AKOS001616390,CS-5824,CS5824,MCULE-8391440584,MCULE8391440584,NSC-799922,NCGC00371002-01,NCGC0037100201,NCGC00371002-02,NCGC0037100202,HY-100237,HY100237,ST50468838,J3.498.742D,SR,T331
7}

> <pdid>
PD069783

> <targets>
{Skp2,Apoptosis,E1/E2/E3 Enzyme}

> <classes>
{Others,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1286902}

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -4.9327   -9.4830    0.0000 N   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 24 25  2  0
 25 12  1  0
 25 15  1  0
 13 26  1  0
 26  9  1  0
 26 27  2  0
M  END
> <name>
CCI_2022

> <id>
29080

> <plate>
HYCPK24638

> <well>
F8

> <supplier_cmpd_name>
9-amino-CPT

> <ctcr_id>
5752

> <supplier_cmpd_id>
HY-100309

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(N)cccc5nc34)C2=O

> <pd_targets>
{TOP1,KDM4E,RORC,BLM,TGR,TDP1,ALD,MAPT,POLB,RECQL}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Isomerase,Eraser,"Nuclear receptor",Hydrolase,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Jumonji domai
n-containing","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"DNA topoisomerases","Chromatin modifying enzymes","Nuclear hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","DNA Repair","Neuronal System","Post-translational protein modification","RNA Polymerase II Transcription","DNA Double-Strand Break Repair",
"Transmission across Chemical Synapses","Base Excision Repair",SUMOylation,"Generic Transcription Pathway","Homology Directed Repair","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptors and
 postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR)
 or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMOylation of DNA replication
 proteins","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Ho
mologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{9-Aminocamptothecin,9Aminocamptothecin,91421-43-1,91421431,9-Amino-camptothecin,9-Amino-cpt,9Aminocpt,9-AMINO-20(S)-CAMPTOTHECIN,9AMINO20(S)CAMPTOTHECIN,9-Amino-20-(S)-camptothecin,9Amino20(S)camptot
hecin,UNII-5MB77ICE2Q,UNII5MB77ICE2Q,NSC603071,NSC-603071,5MB77ICE2Q,CHEMBL274070,CHEBI:80755,"Camptothecin, 9-amino-","Camptothecin, 9amino",MLS002702905,"NSC 603071",9-AC}

> <pdid>
PD011335

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{72402}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.5914   -3.3805    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1959   -3.0115    0.0000 C   0  0
    5.2026   -1.5107    0.0000 C   0  0
    6.5034   -0.7637    0.0000 C   0  0
    6.5070    0.7363    0.0000 C   0  0
    5.2097    1.4894    0.0000 N   0  0
    3.9089    0.7425    0.0000 C   0  0
    3.9053   -0.7575    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
29081

> <plate>
HYCPK24642

> <well>
B19

> <supplier_cmpd_name>
SRI-011381 (hydrochloride)

> <ctcr_id>
15369

> <supplier_cmpd_id>
HY-100347A

> <smiles>
Cl.O=C(NC1CCCCC1)N(CC2CCNCC2)Cc3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100347A,"SRI-011381 (hydrochloride)","SRI-011381 (hydrochloride)"}

> <pdid>
PD063737

> <targets>
{TGF-beta/Smad}

> <classes>
{Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2996   -2.2502    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    7.7967    1.4998    0.0000 O   0  0
    7.7955    3.0006    0.0000 C   0  0
    9.0942    3.7529    0.0000 C   0  0
   10.3941    3.0043    0.0000 O   0  0
    9.0930    5.2537    0.0000 C   0  0
   10.3910    6.0056    0.0000 Cl  0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  2  0
 27 16  1  0
M  END
> <name>
CCI_2022

> <id>
29082

> <plate>
HYCPK24642

> <well>
I10

> <supplier_cmpd_name>
EPI-001

> <ctcr_id>
8197

> <supplier_cmpd_id>
HY-100348

> <smiles>
CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC(O)CCl)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI00,"Ralaniten (EPI-001)","Ralaniten (EPI001)",EPI-001,EPI001,227947-06-0,227947060,"Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether","Bisphenol A (3chloro2hydroxypropyl) (2,3dihy
droxypropyl) ether",BADGE-HCl-H2O,BADGEHClH2O,"EPI 001",SCHEMBL12267194,CHEBI:59642,DTXSID30400170,BCP18361,EX-A2389,EXA2389,MFCD02683414,s7955,CCG-268596,CCG268596,1,2,3,4-Tetrahydroqu,4Tetrahydroqu,
S7955}

> <pdid>
PD071541

> <targets>
{Androgen Receptor,Apoptosis,PPAR}

> <classes>
{Endocrinology & Hormones,Apoptosis,Cell Cycle/DNA Damage,Others}

> <pubchem_cids>
{4166922}

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2989    0.7273    0.0000 N   0  0
  -15.5995    1.4746    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
M  END
> <name>
CCI_2022

> <id>
29083

> <plate>
HYCPK24642

> <well>
A15

> <supplier_cmpd_name>
Remetinostat

> <ctcr_id>
15361

> <supplier_cmpd_id>
HY-100365

> <smiles>
COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SHP-141,HY-100365,Remetinostat,Remetinostat}

> <pdid>
PD103181

> <targets>
{HDAC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5496   -4.4224    0.0000 O   0  0
   -1.7973   -5.7210    0.0000 C   0  0
   -2.5450   -7.0224    0.0000 C   0  0
   -4.0259   -7.1603    0.0000 N   0  0
   -4.3377   -8.6275    0.0000 C   0  0
   -3.0387   -9.3774    0.0000 N   0  0
   -1.9240   -8.3737    0.0000 N   0  0
   -0.4549   -8.6768    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.8788   -1.4412    0.0000 C   0  0
   -4.3429   -0.0148    0.0000 C   0  0
   -4.8823   -2.5560    0.0000 C   0  0
   -5.3461   -1.1297    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 23  7  1  0
 23 11  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
29084

> <plate>
HYCPK24641

> <well>
A5

> <supplier_cmpd_name>
MRK-016

> <ctcr_id>
15270

> <supplier_cmpd_id>
HY-100370

> <smiles>
Cc1onc(c1)c2nncc3c(c(OCc4ncnn4C)nn23)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100370,MRK-016,MRK-016}

> <pdid>
PD038416

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 56 59  0  0  1  0            999 V2000
    7.5445   -6.5046    0.0000 N   0  0
    6.7945   -7.8036    0.0000 N   0  0
    5.3273   -7.4917    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  3
    6.5408   -5.3899    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 N   0  0
    5.1872    7.5109    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    9.0342   -6.3449    0.0000 C   0  0
    9.6427   -4.9729    0.0000 C   0  0  2  0  0  0
   11.1350   -4.8130    0.0000 C   0  0  1  0  0  0
   12.0188   -6.0249    0.0000 C   0  0
   11.7434   -3.4410    0.0000 C   0  0
   13.2007   -3.1440    0.0000 S   0  0
   13.3523   -1.6517    0.0000 C   0  0
   11.9799   -1.0464    0.0000 C   0  0
   10.9801   -2.1646    0.0000 N   0  0
   11.6627    0.4205    0.0000 C   0  0
   12.6922    1.5046    0.0000 C   0  0
   12.2658    2.9427    0.0000 C   0  0
   10.8071    3.2925    0.0000 C   0  0
    9.7749    2.2042    0.0000 C   0  0
   10.2013    0.7661    0.0000 C   0  0
   10.3805    4.7314    0.0000 C   0  0
    9.9541    6.1695    0.0000 N   0  0
    8.1512   -5.1321    0.0000 O   0  0
    8.7584   -3.7603    0.0000 C   0  0
    7.2669   -3.9198    0.0000 C   0  0
    6.3831   -2.7078    0.0000 C   0  0
    6.9908   -1.3364    0.0000 C   0  0
    8.4823   -1.1770    0.0000 C   0  0
    9.3661   -2.3890    0.0000 C   0  0
    9.0900    0.1944    0.0000 F   0  0
    6.8618   -4.8340    0.0000 F   0  0
   17.1523   -0.1459    0.0000 S   0  0
   15.8530   -0.8955    0.0000 O   0  0
   18.4516   -0.8955    0.0000 O   0  0
   17.1523    1.3541    0.0000 O   0  0
   17.1523   -1.6459    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 41 42  3  0
 27 43  1  1
 27 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 48 50  1  0
 45 51  1  0
 52 53  2  0
 52 54  2  0
 52 55  1  0
 52 56  1  0
M  CHG  2   4   1  56  -1
M  END
> <name>
CCI_2022

> <id>
29085

> <plate>
HYCPK24636

> <well>
C13

> <supplier_cmpd_name>
Isavuconazonium (sulfate)

> <ctcr_id>
11263

> <supplier_cmpd_id>
HY-100373

> <smiles>
n1(nc[n+](c1)C(C)OC(=O)N(c1c(cccn1)COC(=O)CNC)C)C[C@]([C@@H](C)c1scc(n1)c1ccc(cc1)C#N)(O)c1c(ccc(c1)F)F.S(=O)(=O)(O)[O-]

> <pd_targets>
{CYP51}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 51","Cytochrome P450 family 51A","Cytochrome P450 51A1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Isavuconazonium sulfate",Cresemba,946075-13-4,946075134,"Isavuconazonium (sulfate)",BAL-8557-002,BAL8557002,"Isavuconazonium sulfate (USAN)",CHEBI:85977,"946075-13-4 (sulfate)","946075134 (sulfate)"
,UNII-31Q44514JV,UNII31Q44514JV,31Q44514JV,CHEMBL3137333,EX-A1786,EXA1786,AK1820,AKOS030527357,A,T3934}

> <pdid>
PD016177

> <targets>
{inhibits the synthesis of ergosterol,lanosterol 15 alpha-demethylase inhibitor,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{72196309}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.6966  -12.5904    0.0000 C   0  0
    1.8174  -11.3750    0.0000 O   0  0
    2.4298  -10.0049    0.0000 C   0  0
    3.9219   -9.8507    0.0000 O   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    1.8954   -4.8324    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
29086

> <plate>
HYCPK24635

> <well>
G12

> <supplier_cmpd_name>
Diroximel fumarate

> <ctcr_id>
13224

> <supplier_cmpd_id>
HY-100375

> <smiles>
COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O

> <pd_targets>
{KEAP1,CHRNA10}

> <pathway_gtopdb>
{"Unclassified protein","Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Other protein targets","Ion channels","Kelch-like proteins","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Immune System","Adaptive Immune System","Class I MHC mediated antigen processing & presentation","Antigen processing: Ubiquitination & Proteasome degradation"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Diroximel fumarate",1577222-14-0,1577222140,"2-(2,5-Dioxopyrrolidin-1-yl)ethyl methyl fumarate","2(2,5Dioxopyrrolidin1yl)ethyl methyl fumarate",ALKS-8700,ALKS8700,UNII-K0N0Z40J3W,UNIIK0N0Z40J3W,BIIB
098,K0N0Z40J3W,"ALKS 8700",RDC-5108,RDC5108,"4-O-(2-(2,5-dioxopyrrolidin-1-yl)ethyl) 1-O-methyl (E)-but-2-enedioate","4O(2(2,5dioxopyrrolidin1yl)ethyl) 1Omethyl (E)but2enedioate",T4271,"Diroximel Fuma
rete"}

> <pdid>
PD062936

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73330464}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    4.2175   -3.9711    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    6.8054   -3.2859    0.0000 N   0  0
    7.5554   -1.9869    0.0000 N   0  0
    6.5517   -0.8722    0.0000 C   0  0
    6.8548    0.5969    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8919   -5.2533    0.0000 C   0  0
   -5.1027   -6.1170    0.0000 N   0  0
   -4.6346   -7.5421    0.0000 N   0  0
   -3.1346   -7.5373    0.0000 N   0  0
   -2.6756   -6.1092    0.0000 N   0  0
    9.0479   -1.8300    0.0000 C   0  0
   10.0145   -2.9705    0.0000 C   0  0
   11.4903   -2.7019    0.0000 C   0  0
   11.9955   -1.2896    0.0000 C   0  0
   13.4713   -1.0209    0.0000 C   0  0
   11.0250   -0.1458    0.0000 C   0  0
   11.5303    1.2665    0.0000 C   0  0
    9.5493   -0.4144    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  4 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 28  1  0
M  END
> <name>
CCI_2022

> <id>
29087

> <plate>
HYCPK24638

> <well>
G21

> <supplier_cmpd_name>
TPO agonist 1

> <ctcr_id>
14846

> <supplier_cmpd_id>
HY-100380

> <smiles>
CC1=NN(C(=O)/C/1=N/Nc2cccc(c2O)c3cccc(c3)c4nnn[nH]4)c5ccc(C)c(C)c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100380,"TPO agonist 1","TPO agonist 1"}

> <pdid>
PD103176

> <targets>
{Thrombopoietin Receptor}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    6.5784   -7.5833    0.0000 C   0  0
    5.7048   -6.3639    0.0000 C   0  0
    6.3244   -4.9979    0.0000 C   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.4688   -9.0963    0.0000 O   0  0
    2.1013   -8.0269    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
    1.3786   -3.8595    0.0000 S   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9513   -6.4982    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 11 20  1  0
 20 21  1  0
 21  8  1  0
 21 22  2  0
M  END
> <name>
CCI_2022

> <id>
29088

> <plate>
HYCPK24645

> <well>
L10

> <supplier_cmpd_name>
BH3I-1

> <ctcr_id>
11958

> <supplier_cmpd_id>
HY-100383

> <smiles>
CC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(cc2)Br)SC1=S

> <pd_targets>
{BCL2L1,BCL2,MCL1,FFP,RORC,KMT2A,MEN1,FTL}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein",Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other ion channel",Transferase,"Nuclear receptor",Reader,"Miscellaneous ion channe
l","Nuclear hormone receptor subfamily 1",Bromodomain,"Bcl-2 family","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Other protein targets",Receptors,"B-cell lymphoma 2 (Bcl-2) protein family","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Immune System","Gene expression (Transcription)","Vesicle-mediated transport","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Cytok
ine Signaling in Immune system","RNA Polymerase II Transcription","Membrane Trafficking","FLT3 signaling in disease","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signalin
g pathways","Signaling by Interleukins","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Signaling by FLT3 ITD and TKD mutants",Inflammasomes,"Interleukin-4 and Interleukin-13 si
gnaling","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","STAT5 activation downstream of FLT3 ITD mutants","The NLRP1 inflammasome","RUNX3 Regulates Immune Response and Cel
l Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{H3I,BH3I-1,BH3I1,300817-68-9,300817689,"BHI1;BH 3I1","BH3I 1",CBDivE_015522,CBDivE015522,CBDivE-015522,"CBDivE 015522","CID 6090108",SCHEMBL158041,BCP17483,MCULE-9914686114,MCULE9914686114,AK547723,Q
27163497,T1493}

> <pdid>
PD016575

> <targets>
{Bcl-xL-BH3,p53/MDM2,Bcl-2 Family,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2838988}

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
   11.6130   -5.2448    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6021   -2.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.1691   -3.2479    0.0000 O   0  0
    1.3070   -5.2502    0.0000 N   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    2.5120   -8.9598    0.0000 C   0  0
    1.0454   -9.2744    0.0000 C   0  0
    0.2929   -7.9768    0.0000 C   0  0
    1.2945   -6.8602    0.0000 C   0  0
    3.9123   -8.2479    0.0000 C   0  0
    3.9149   -9.7479    0.0000 C   0  0
    5.2153  -10.4957    0.0000 C   0  0
    6.5130   -9.7434    0.0000 C   0  0
    6.5104   -8.2434    0.0000 C   0  0
    5.2101   -7.4957    0.0000 C   0  0
    7.8156  -10.4889    0.0000 N   0  0
    9.1123   -9.7348    0.0000 C   0  0
    7.8208  -11.9889    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
29089

> <plate>
HYCPK24645

> <well>
H21

> <supplier_cmpd_name>
Nevanimibe hydrochloride

> <ctcr_id>
15810

> <supplier_cmpd_id>
HY-100399A

> <smiles>
Cl.CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PD-132301 hydrochloride","ATR101 hydrochloride",HY-100399A,"Nevanimibe hydrochloride","Nevanimibe hydrochloride"}

> <pdid>
PD103173

> <targets>
{Acyltransferase,Apoptosis}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 35  0  0  0  0            999 V2000
   10.1987   -3.9452    0.0000 1/2 0  0
   -1.8335  -13.1398    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4983   -0.7414    0.0000 C   0  0
   -6.5005   -2.2412    0.0000 C   0  0
   -5.2029   -2.9932    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3987   -2.4452    0.0000 O   0  0
    6.3987   -3.9452    0.0000 S   0  0
    5.0994   -4.6948    0.0000 O   0  0
    7.6980   -4.6948    0.0000 O   0  0
    6.3987   -5.4452    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 23 31  2  0
 31 10  1  0
 31 13  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
A    1
1/2
M  END
> <name>
CCI_2022

> <id>
29090

> <plate>
HYCPK24642

> <well>
J20

> <supplier_cmpd_name>
Pactimibe (sulfate)

> <ctcr_id>
15437

> <supplier_cmpd_id>
HY-100401A

> <smiles>
['1/2'].CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c12.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CS-505,HY-100401A,"Pactimibe (sulfate)","Pactimibe (sulfate)"}

> <pdid>

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    4.2537    0.5858    0.0000 S   0  0
    5.6776    1.0576    0.0000 O   0  0
    5.3744   -0.4112    0.0000 O   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7089    1.1126    0.0000 C   0  0
    0.5887    2.1101    0.0000 C   0  0
    0.8925    3.5791    0.0000 C   0  0
    2.3165    4.0504    0.0000 C   0  0
    3.4367    3.0528    0.0000 C   0  0
   -0.2277    4.5766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
  1 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END
> <name>
CCI_2022

> <id>
29091

> <plate>
HYCPK24637

> <well>
M20

> <supplier_cmpd_name>
Ro 67-7476

> <ctcr_id>
12583

> <supplier_cmpd_id>
HY-100403

> <smiles>
N1([C@@H](CCC1)c1ccc(cc1)F)S(=O)(=O)c1ccc(cc1)C

> <pd_targets>
{GRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM1}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{"O 67747","Ro 67-7476","Ro 677476",298690-60-5,298690605,"Pyrrolidine, 2-(4-fluorophenyl)-1-((4-methylphenyl)sulfonyl)-, (2S)-","Pyrrolidine, 2(4fluorophenyl)1((4methylphenyl)sulfonyl), (2S)",Ro-67-7
476,Ro677476,(S)-2-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine,(S)2(4fluorophenyl)1(toluene4sulfonyl)pyrrolidine,(2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine,(2S)2(4fluorophe
nyl)1(4methylphenyl)sulfonylpyrrolidine,SCHEMBL3731910,T3478}

> <pdid>
PD038682

> <targets>
{mGluR1,mGluR}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{32681978}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    1.2738   -8.2484    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 23  1  0
 23 14  1  0
 23 24  2  0
 24 11  1  0
M  END
> <name>
CCI_2022

> <id>
29092

> <plate>
HYCPK24638

> <well>
G19

> <supplier_cmpd_name>
JNJ16259685

> <ctcr_id>
14845

> <supplier_cmpd_id>
HY-100407

> <smiles>
CO[C@@H]1CC[C@@H](CC1)C(=O)c2ccc3nc4OCCCc4cc3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100407,JNJ16259685,JNJ16259685}

> <pdid>
PD021722

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    3.9079   -6.7469    0.0000 N   0  0
    0.0086   -6.0029    0.0000 C   0  0
   -1.2892   -6.7552    0.0000 N   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  3  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END
> <name>
CCI_2022

> <id>
29093

> <plate>
HYCPK24633

> <well>
B17

> <supplier_cmpd_name>
FCCP

> <ctcr_id>
11881

> <supplier_cmpd_id>
HY-100410

> <smiles>
c1cc(ccc1NN=C(C#N)C#N)OC(F)(F)F

> <pd_targets>
{FTL,RORC,TSHR,FFP,CYP3A4,ALDH1A1,MAPT,HSD17B10,ALOX15,KMT2A,MEN1,LEF,TP53,BLM,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Nuclear receptor","Family A G protein-coupled receptor",Transferase,"Cytochr
ome P450",Oxidoreductase,Reader,Protease,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 3",Bromodomain,"Metallo protease","Cysteine protease","Nuclea
r hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 3A","Metallo protease MAE clan","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F member
 3","Cytochrome P450 3A4","Metallo protease M34 family","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CYP3 family",
Lipoxygenases}

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)",Disease,Metabolism,"Neuronal System","Cell Cycle","DNA Repair","Membrane Trafficking","RNA Polymerase II Transcription","Infectious dise
ase","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","DNA Double-Strand Break Repair","trans
-Golgi Network Vesicle Budding","Generic Transcription Pathway","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotran
smitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Homology Directed Repair","Golgi 
Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Activation of NMDA receptors and 
postsynaptic events","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Post NMDA receptor activation eve
nts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresi
n-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","Autodegradation of
 the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FCCP,370-86-5,370865,"Carbonyl cyanide p-trifluoromethoxyphenylhydrazone","Carbonyl cyanide ptrifluoromethoxyphenylhydrazone","Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone","Carbonyl cyanide 
4(trifluoromethoxy)phenylhydrazone","Propanedinitrile, ((4-(trifluoromethoxy)phenyl)hydrazono)-","Propanedinitrile, ((4(trifluoromethoxy)phenyl)hydrazono)",CHEBI:75458,2-(2-(4-(Trifluoromethoxy)phenyl
)hydrazono)malononitril,2(2(4(Trifluoromethoxy)phenyl)hydrazono)malononitril,T6834}

> <pdid>
PD018781

> <targets>
{ATPase,Mitochondrial Metabolism}

> <classes>
{Membrane transporter/Ion channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3330}

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    2.1618  -10.3340    0.0000 C   0  0
    0.7229   -9.9102    0.0000 C   0  0  2  0  0  0
    0.3705   -8.4521    0.0000 C   0  0
   -1.0684   -8.0282    0.0000 N   0  0
   -2.1549   -9.0625    0.0000 C   0  0
   -1.8025  -10.5205    0.0000 C   0  0  2  0  0  0
   -2.8890  -11.5547    0.0000 C   0  0
   -0.3636  -10.9444    0.0000 O   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1994    1.4932    0.0000 C   0  0
   -3.1472   -0.4192    0.0000 C   0  0
   -4.6472   -0.4216    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 23  1  0
 21 27  1  0
 27 28  2  0
 28 15  1  0
 28 18  1  0
M  END
> <name>
CCI_2022

> <id>
29094

> <plate>
HYCPK24641

> <well>
D8

> <supplier_cmpd_name>
MLi-2

> <ctcr_id>
15287

> <supplier_cmpd_id>
HY-100411

> <smiles>
C[C@@H]1CN(C[C@H](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100411,MLi-2,MLi-2}

> <pdid>
PD063714

> <targets>
{LRRK2}

> <classes>
{Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.9014   -3.7433    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.4994    0.7568    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4988    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 11  1  0
 21 15  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29095

> <plate>
HYCPK24644

> <well>
O7

> <supplier_cmpd_name>
Linaprazan

> <ctcr_id>
15737

> <supplier_cmpd_id>
HY-100412

> <smiles>
Cc1cccc(C)c1CNc2cc(cn3c(C)c(C)nc23)C(=O)NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD0865,HY-100412,Linaprazan,Linaprazan}

> <pdid>
PD103168

> <targets>
{Proton Pump}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   16.7946   -2.6270    0.0000 Cl  0  0
   10.3943   -1.5037    0.0000 C   0  0
   10.3945   -3.0037    0.0000 N   0  0
    9.0946   -3.7539    0.0000 C   0  0
    7.7945   -3.0041    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2533    0.0000 C   0  0
    2.5922   -6.0021    0.0000 C   0  0
    5.1900   -6.0050    0.0000 C   0  0
    3.8903   -6.7533    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.6946   -3.7535    0.0000 C   0  0
   12.9945   -3.0033    0.0000 C   0  0
   14.2939   -3.7527    0.0000 O   0  0
   12.9942   -1.5033    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 17  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
CCI_2022

> <id>
29096

> <plate>
HYCPK24641

> <well>
I22

> <supplier_cmpd_name>
LY2365109 (hydrochloride)

> <ctcr_id>
15312

> <supplier_cmpd_id>
HY-100416A

> <smiles>
Cl.CN(CCOc1ccc(cc1C(C)(C)C)c2ccc3OCOc3c2)CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100416A,"LY2365109 (hydrochloride)","LY2365109 (hydrochloride)"}

> <pdid>
PD051329

> <targets>
{GlyT}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    7.7927   -4.5047    0.0000 C   0  0
    6.4933   -3.7553    0.0000 C   0  0
    6.4943   -5.2553    0.0000 C   0  0
    7.7921   -3.0049    0.0000 F   0  0
    5.1929   -3.0062    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 S   0  0
   -7.7978    2.9922    0.0000 C   0  0
   -6.5036    5.2446    0.0000 O   0  0
   -7.8008    4.4919    0.0000 O   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 F   0  0
    5.2014   -0.0119    0.0000 F   0  0
    3.9051    0.7424    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.5507   -8.7432    0.0000 C   0  0
    3.8027   -7.4429    0.0000 C   0  0
    6.4861   -8.2646    0.0000 C   0  0
    7.7838   -9.0169    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
  8 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
 32 35  1  0
 35 36  3  0
M  END
> <name>
CCI_2022

> <id>
29097

> <plate>
HYCPK24633

> <well>
E18

> <supplier_cmpd_name>
Odanacatib

> <ctcr_id>
6901

> <supplier_cmpd_id>
HY-10042

> <smiles>
CC(C)(F)CC(NC(c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C#N

> <pd_targets>
{CTSK,CTSS,CTSV,CTSL,CTSZ,CTSB,CTSF}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C1: Papain"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Metabolism of proteins","RNA Polymerase II Transcription","Adaptive Immune System","Infectious disease","Post-translational protein modifica
tion","Innate Immune System","Generic Transcription Pathway","Class I MHC mediated antigen processing & presentation","SARS-CoV Infections","Asparagine N-linked glycosylation","Toll-like Receptor Casc
ades","MHC class II antigen presentation","Transcriptional regulation by RUNX1","Antigen processing-Cross presentation","SARS-CoV-1 Infection","Transport to the Golgi and subsequent modification","Tra
fficking and processing of endosomal TLR","RUNX1 regulates transcription of genes involved in differentiation of keratinocytes","Endosomal/Vacuolar pathway","Attachment and Entry","ER to Golgi Anterog
rade Transport","Cargo concentration in the ER"}

> <broad_targets>
{CTSK}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{"DANACATIB (MK0822",SCHEMBL18540595,HMS3654O04,HMS3747O13,NCGC00387856-01,NCGC0038785601,AK322092,DB-072775,DB072775,FT-0771899,FT0771899,T6035,S1115,Odanacatib,"Odanacatib (MK-0822)"}

> <pdid>
PD011129

> <targets>
{"Cathepsin K"}

> <classes>
{Others}

> <pubchem_cids>
{57459022}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -3.1875    2.6385    0.0000 C   0  0
   -3.6507    4.0652    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 N   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 C   0  0
    4.8082    4.6654    0.0000 C   0  0
    6.2996    4.8255    0.0000 C   0  0
    3.9242    5.8772    0.0000 C   0  0
    5.4155    6.0369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12  4  1  0
 12 13  2  0
  8 14  1  0
 14 15  3  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
29098

> <plate>
HYCPK24642

> <well>
I4

> <supplier_cmpd_name>
KDM5-IN-1

> <ctcr_id>
15431

> <supplier_cmpd_id>
HY-100422

> <smiles>
CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100422,KDM5-IN-1,KDM5-IN-1}

> <pdid>
PD094874

> <targets>
{Histone Demethylase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    5.5479   -1.6669    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    2.9105   -6.2349    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
M  END
> <name>
CCI_2022

> <id>
29099

> <plate>
HYCPK24638

> <well>
D9

> <supplier_cmpd_name>
CAN508

> <ctcr_id>
7679

> <supplier_cmpd_id>
HY-100429

> <smiles>
Nc1n[nH]c(N)c1\N=N\c2ccc(O)cc2

> <pd_targets>
{CCNE1,CCNE2,CDK2,CCNA1,CCNA2,CCNH,CDK7,CDK9,RPS6KB1,RPS6KB2,CCND1,CDK4,CCNT1,CCNB1,CCNB2,CCNB3,CDK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","CMGC protein kinase CDK family","AGC protein kinase RSK family","CMGC protein kinase CDC2 subfamily","CMGC prote
in kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK9 subfamily","CDK7 subfamily","CDK4 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Gene expression (Transcription)","Infectious disease",Mitotic,"RNA Polymerase II Transcription","HIV Infection","Mitotic G1 phase and G1/S transition","Regulation of mitotic cel
l cycle","Generic Transcription Pathway","HIV Life Cycle","G1 Phase","APC/C-mediated degradation of cell cycle proteins","Transcriptional Regulation by TP53","Late Phase of HIV Life Cycle","Cyclin D a
ssociated events in G1","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","Transcription of the HIV genome","APC/C:Cdc20 mediated degradation
 of mitotic proteins","Regulation of TP53 Expression and Degradation","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle check
point","Regulation of TP53 Degradation","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1
 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cdk9 Inhibitor II",140651-18-9,140651189,CAN-508,CAN508,CAY10574,UNII-ZG0O47K626,UNIIZG0O47K626,CHEMBL215205,"4-(3,5-Diamino-1H-pyrazol-4-ylazo)-phenol","4(3,5Diamino1Hpyrazol4ylazo)phenol","CAN 508
",ZG0O47K626,"Phenol, 4-((3,5-diamino-1H-pyrazol-4-yl)azo)-","Phenol, 4((3,5diamino1Hpyrazol4yl)azo)","CAN-508;CAN508;Cdk9 inhibitor II","CAN508;CAN508;Cdk9 inhibitor II",4,"EMD 238811",238811}

> <pdid>
PD005515

> <targets>
{"Cdk9 Inhibitor II",CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{135398514}

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5880   -7.5031    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -3.8928   -3.7517    0.0000 O   0  0
   -6.4914   -3.7570    0.0000 N   0  0
   -6.4892   -5.2579    0.0000 C   0  0
   -7.7867   -6.0105    0.0000 C   0  0
   -6.4864   -6.7579    0.0000 C   0  0
   -5.1889   -6.0056    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 Cl  0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -6.4924   -0.7517    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 17 26  2  0
 26 27  1  0
 27 14  1  0
 27 28  2  0
 28 11  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 29  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
29100

> <plate>
HYCPK24642

> <well>
L3

> <supplier_cmpd_name>
PD-161570

> <ctcr_id>
15462

> <supplier_cmpd_id>
HY-100434

> <smiles>
CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3c(Cl)cccc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100434,PD-161570,PD-161570}

> <pdid>
PD016444

> <targets>
{EGFR,FGFR,PDGFR,Src,TGF-² Receptor}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2531    0.0000 O   0  0
   -5.1966   -3.0054    0.0000 O   0  0
    1.2997   -3.7504    0.0000 C   0  0
    2.7206   -3.7069    0.0000 C   0  0
    1.9686   -5.0048    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    5.1557    4.4845    0.0000 C   0  0
    3.8551    5.2334    0.0000 O   0  0
    3.8524    6.7342    0.0000 C   0  0
    2.5535    7.4846    0.0000 C   0  0
    2.5539    8.9846    0.0000 C   0  0
    3.8531    9.7343    0.0000 C   0  0
    5.1519    8.9840    0.0000 C   0  0
    5.1516    7.4840    0.0000 C   0  0
    3.8534   11.2351    0.0000 N   0  0
    5.0685   12.0927    0.0000 C   0  0
    4.6076   13.5201    0.0000 C   0  0  1  0  0  0
    3.1076   13.5229    0.0000 O   0  0
    2.6415   12.0971    0.0000 C   0  0
    1.2168   11.6277    0.0000 O   0  0
    5.4929   14.7288    0.0000 C   0  0
    6.9842   14.5672    0.0000 O   0  0
    1.2543    6.7350    0.0000 F   0  0
    6.4760    2.2250    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
  3 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 37 38  2  0
 35 39  1  1
 39 40  1  0
 28 41  1  0
 22 42  1  0
M  END
> <name>
CCI_2022

> <id>
29101

> <plate>
HYCPK24635

> <well>
N14

> <supplier_cmpd_name>
Cadazolid

> <ctcr_id>
12085

> <supplier_cmpd_id>
HY-100436

> <smiles>
c1c(c(cc2c1n(cc(c2=O)C(=O)O)C1CC1)F)N1CCC(CC1)(COc1c(cc(cc1)N1C[C@@H](OC1=O)CO)F)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Cadazolid,1025097-10-2,1025097102,ACT-179811,ACT179811,UNII-2OEA2UN10Y,UNII2OEA2UN10Y,2OEA2UN10Y,"Cadazolid (USAN:INN)","Cadazolid (USAN/INN)",SCHEMBL541618,"Cadazolid (ACT-179811)","Cadazolid (ACT17
9811)",CHEMBL3707376,GTPL10767,DTXSID10145234,BCP20623,EX-A1438,EXA1438,CS-6972,CS6972,DB11847,SB18979,HY-10043,HY10043,T4020}

> <pdid>
PD058909

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{44242317}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    0.4281   -3.2466    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 C   0  0
    1.2960    5.2531    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19  6  1  0
 19 20  2  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
29102

> <plate>
HYCPK24635

> <well>
N6

> <supplier_cmpd_name>
Paquinimod

> <ctcr_id>
14428

> <supplier_cmpd_id>
HY-100442

> <smiles>
CCN(C(=O)C1=C(O)c2c(CC)cccc2N(C)C1=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ABR 25757",HY-100442,Paquinimod,Paquinimod}

> <pdid>
PD058223

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    6.3990   -7.1274    0.0000 Na  0  3
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 O   0  0
   -3.9148   -9.7490    0.0000 N   0  0
   -5.2138  -10.4991    0.0000 C   0  0
   -5.2139  -11.9991    0.0000 C   0  0
   -3.9148  -12.7491    0.0000 N   0  0
   -2.6158  -11.9991    0.0000 C   0  0
   -2.6157  -10.4991    0.0000 C   0  0
   -3.9128  -14.2498    0.0000 C   0  0
   -2.6118  -14.9981    0.0000 C   0  0
   -1.3124  -14.2487    0.0000 C   0  0
   -0.0137  -14.9992    0.0000 C   0  0
   -0.0143  -16.4992    0.0000 C   0  0
   -1.3136  -17.2487    0.0000 C   0  0
   -2.6124  -16.4982    0.0000 C   0  0
   -5.2118  -15.0016    0.0000 C   0  0
   -6.5132  -14.2556    0.0000 C   0  0
   -7.8100  -15.0096    0.0000 C   0  0
   -7.8054  -16.5095    0.0000 C   0  0
   -6.5041  -17.2556    0.0000 C   0  0
   -5.2073  -16.5016    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
29103

> <plate>
HYCPK24645

> <well>
H15

> <supplier_cmpd_name>
TM5275 (sodium)

> <ctcr_id>
11850

> <supplier_cmpd_id>
HY-100447

> <smiles>
[Na+].[O-]C(=O)c4cc(Cl)ccc4NC(=O)COCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TM 5275 sodium salt",1103926-82-4,1103926824,"TM5275 (sodium)","TM5275 sodium","1103926-82-4 (sodium)","1103926824 (sodium)","TM 5275","TM5275 sodium salt","TM-5275 sodium salt",SCHEMBL1799855,EX-A2
546,EXA2546,AKOS032949732,CS-6891,CS6891,"TM5275 sodium salt, >=98 (HPLC)",HY-100447,HY100447,AK0,T4255}

> <pdid>

> <targets>
{PAI-1}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{53240409}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   -0.3991  -13.3044    0.0000 C   0  0
    1.0960  -13.4245    0.0000 C   0  0
    1.9490  -12.1896    0.0000 N   0  0
    3.4443  -12.3076    0.0000 C   0  0
    4.2942  -11.0717    0.0000 C   0  0
    3.6488   -9.7176    0.0000 N   0  0
    2.1534   -9.5996    0.0000 C   0  0
    1.3035  -10.8356    0.0000 C   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8964    0.7545    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  2  0
 32 18  1  0
 32 33  1  0
 33 16  2  0
M  END
> <name>
CCI_2022

> <id>
29104

> <plate>
HYCPK24645

> <well>
M12

> <supplier_cmpd_name>
AEE788

> <ctcr_id>
7140

> <supplier_cmpd_id>
HY-10045

> <smiles>
CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3

> <pd_targets>
{RET,EGFR,KDR,ERBB2,ERBB3,ERBB4,FLT1,YES1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src
 family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal 
growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Neuronal System",Disease,"Nervous system development","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapse
s","Infectious disease","Axon guidance","GPCR downstream signalling","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","RET signaling","G alp
ha (q) signalling events","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","VEGF ligand-receptor interactions","Leishmania parasite growth and survival","Semaphorin intera
ctions","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","VEGF binds to VEGFR leading to receptor dimerization","Anti-infl
ammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","EGFR Transactivation by Gastrin","Long-term potentiation","FCGR3A-mediated IL10 synthesis","Sema4D induced 
cell migration and growth-cone collapse"}

> <broad_targets>
{EGFR,ERBB2,ERBB4,FGFR2,FGFR3,KDR}

> <broad_moa>
{"EGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{"EE788 (NVPAEE788",497839-62-0,497839620,AEE788,AEE-788,"AEE 788",NVP-AEE788,NVPAEE788,"AEE788 (NVP-AEE788)","AEE788 (NVPAEE788)",UNII-F9JLR95I3I,UNIIF9JLR95I3I,GNF-Pf-5343,GNFPf5343,F9JLR95I3I,NVP-A
EE-788,C27H32N6,AEE,cc-434,cc434,MLS006011277,SCHEMBL613756,CHEMBL587723,GTPL7643,BDBM26105,CHEBI:40629,AEE788/,"AEE788; NVP-","AEE788; NVP",S1486}

> <pdid>
PD011169

> <targets>
{EGFR(HER),HER2,EGFR,Flt,VEGFR}

> <classes>
{}

> <pubchem_cids>
{10297043}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0041   -7.5017    0.0000 C   0  0
   -1.2956   -8.2523    0.0000 C   0  0
   -2.5945   -7.5021    0.0000 O   0  0
   -1.2963   -9.7532    0.0000 N   0  0
   -2.5959  -10.5038    0.0000 C   0  0
   -2.7366  -11.9844    0.0000 C   0  0
   -4.2044  -12.2935    0.0000 C   0  0
   -4.9519  -10.9930    0.0000 O   0  0
   -3.9461   -9.8802    0.0000 N   0  0
   -4.8163  -13.6610    0.0000 C   0  0
   -6.3085  -13.8145    0.0000 C   0  0
   -5.6955  -12.4457    0.0000 C   0  0
   -3.9372  -14.8774    0.0000 C   0  0
   -4.5499  -16.2466    0.0000 F   0  0
   -2.4451  -14.7239    0.0000 F   0  0
   -3.0580  -16.0928    0.0000 F   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6028   -5.9967    0.0000 F   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 14 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
M  END
> <name>
CCI_2022

> <id>
29105

> <plate>
HYCPK24639

> <well>
G9

> <supplier_cmpd_name>
GSK3179106

> <ctcr_id>
15012

> <supplier_cmpd_id>
HY-100459

> <smiles>
CCOC1=CC(=O)NC=C1c2ccc(CC(=O)Nc3cc(on3)C(C)(C)C(F)(F)F)c(F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100459,GSK3179106,GSK3179106}

> <pdid>
PD077378

> <targets>
{RET}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -9.0997   -0.7455    0.0000 C   0  0
   -9.1023    0.7545    0.0000 O   0  0
  -10.3977   -1.4973    0.0000 O   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -6.4994    0.7567    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
 18 10  1  0
 18 19  1  0
  7 20  2  0
 20  3  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
29106

> <plate>
HYCPK24638

> <well>
G17

> <supplier_cmpd_name>
C29

> <ctcr_id>
12759

> <supplier_cmpd_id>
HY-100461

> <smiles>
COc1cccc(\C=N\c2cccc(C(O)=O)c2C)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TLR2-IN-C29,TLR2INC29,363600-92-4,363600924,C29,"3-(((2-hydroxy-3-methoxyphenyl)methylene)amino)-2-methyl-benzoic acid","3(((2hydroxy3methoxyphenyl)methylene)amino)2methylbenzoic acid","3-((2-hydroxy
-3-methoxyphenyl)methylideneamino)-2-methylbenzoic acid","3((2hydroxy3methoxyphenyl)methylideneamino)2methylbenzoic acid",ChemDiv3_012645,ChemDiv3012645,ChemDiv3-012645,"ChemDiv3 012645",CHEMBL4227186
,SCHEMBL13187231,HMS1508O17,ZINC255226,BCP20641,s65,T3502}

> <pdid>
PD065293

> <targets>
{TLR2/1,TLR2/6,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3579893}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    9.0905    0.7779    0.0000 C   0  0
    7.7876    1.5211    0.0000 C   0  0
    7.7802    3.0211    0.0000 O   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.5650   -3.1911    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -5.5882   -5.6605    0.0000 C   0  0
   -2.9890   -5.0368    0.0000 C   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 16  2  0
 15 22  1  0
 22 12  2  0
 22 23  1  0
 23  9  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 26  4  1  0
M  END
> <name>
CCI_2022

> <id>
29107

> <plate>
HYCPK24635

> <well>
L10

> <supplier_cmpd_name>
REV7/REV3L-IN-1

> <ctcr_id>
14395

> <supplier_cmpd_id>
HY-100468

> <smiles>
CC(=O)N1CCC(CN2C=Nc3scc(c4oc(C)cc4)c3C2=O)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100468,REV7/REV3L-IN-1,REV7/REV3L-IN-1}

> <pdid>
PD156698

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    1.9861   -3.6450    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2567    0.5852    0.0000 C   0  0
    5.6819    1.0557    0.0000 C   0  0
    5.9879    2.5241    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    0.8662   -3.5005    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
    4.8111   -4.6641    0.0000 C   0  0
    3.9296   -5.8777    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4063   -6.3511    0.0000 C   0  0
    9.0143   -7.7224    0.0000 C   0  0
    8.1308   -8.9345    0.0000 C   0  0
    6.6393   -8.7754    0.0000 C   0  0
    6.0313   -7.4042    0.0000 C   0  0
    8.7391  -10.3065    0.0000 S   0  0
   10.2306  -10.4666    0.0000 O   0  0
    7.8552  -11.5184    0.0000 O   0  0
    9.3465  -11.6781    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9  2  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
29108

> <plate>
HYCPK24645

> <well>
H13

> <supplier_cmpd_name>
Esaxerenone

> <ctcr_id>
15806

> <supplier_cmpd_id>
HY-100471

> <smiles>
Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CS-3150,XL-550,HY-100471,Esaxerenone,Esaxerenone}

> <pdid>
PD077913

> <targets>
{Mineralocorticoid Receptor}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0  2  0  0  0
    2.6005   -2.9949    0.0000 O   0  0
    3.9021   -3.7404    0.0000 C   0  0  1  0  0  0
    3.9073   -5.2404    0.0000 C   0  0  1  0  0  0
    5.2089   -5.9859    0.0000 O   0  0
    2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
    2.6160   -7.4949    0.0000 O   0  0
    1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
    0.0128   -6.0039    0.0000 O   0  0
    5.2008   -2.9882    0.0000 C   0  0
    6.5013   -3.7356    0.0000 O   0  0
    5.1982   -1.4882    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 N   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9975    0.0000 N   0  0
   -6.5134    9.7452    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 12  1  0
 19 20  1  1
 14 21  1  6
 21 22  2  0
 21 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
29109

> <plate>
HYCPK24640

> <well>
F11

> <supplier_cmpd_name>
ZYZ-488

> <ctcr_id>
15153

> <supplier_cmpd_id>
HY-100472

> <smiles>
COc1cc(cc(OC)c1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C(=O)OCCCCNC(=N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100472,ZYZ-488,ZYZ-488}

> <pdid>
PD055097

> <targets>
{Caspase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
    8.3836   -2.7641    0.0000 O   0  0
    6.9064   -2.5036    0.0000 C   0  0
    6.3933   -1.0941    0.0000 C   0  0
    4.9161   -0.8336    0.0000 C   0  0
    3.9519   -1.9827    0.0000 C   0  0
    2.4747   -1.7222    0.0000 O   0  0
    4.4650   -3.3922    0.0000 C   0  0
    5.9422   -3.6527    0.0000 C   0  0
    6.4552   -5.0622    0.0000 C   0  0
    3.5008   -4.5413    0.0000 C   0  0
    7.3557    0.0576    0.0000 C   0  0
    6.8403    1.4672    0.0000 C   0  0
    7.8027    2.6189    0.0000 C   0  0
    7.2873    4.0285    0.0000 C   0  0
    8.2497    5.1801    0.0000 C   0  0
    7.7343    6.5897    0.0000 C   0  0
    8.6967    7.7414    0.0000 C   0  0
    8.1814    9.1510    0.0000 C   0  0
    9.1437   10.3027    0.0000 C   0  0
    8.6284   11.7122    0.0000 C   0  0
    9.5907   12.8639    0.0000 P   0  3
    9.0754   14.2735    0.0000 C   0  0
    7.7753   15.0217    0.0000 C   0  0
    7.7731   16.5217    0.0000 C   0  0
    9.0711   17.2735    0.0000 C   0  0
   10.3712   16.5254    0.0000 C   0  0
   10.3733   15.0254    0.0000 C   0  0
   11.0691   12.6059    0.0000 C   0  0
   11.5846   11.1973    0.0000 C   0  0
   13.0623   10.9394    0.0000 C   0  0
   14.0244   12.0901    0.0000 C   0  0
   13.5089   13.4988    0.0000 C   0  0
   12.0313   13.7567    0.0000 C   0  0
    8.1123   13.1220    0.0000 C   0  0
    7.1501   11.9712    0.0000 C   0  0
    5.6725   12.2291    0.0000 C   0  0
    5.1570   13.6377    0.0000 C   0  0
    6.1191   14.7885    0.0000 C   0  0
    7.5968   14.5306    0.0000 C   0  0
   15.4792    7.1364    0.0000 Br  0  5
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  7 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  CHG  2  21   1  40  -1
M  END
> <name>
CCI_2022

> <id>
29110

> <plate>
HYCPK24643

> <well>
E17

> <supplier_cmpd_name>
Visomitin

> <ctcr_id>
11277

> <supplier_cmpd_id>
HY-100474

> <smiles>
O=C1C(=CC(=O)C(=C1C)C)CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Visomitin,934826-68-3,934826683,SKQ1,"SKQ-1 bromide","SKQ1 bromide","934826-68-3 (bromide)","934826683 (bromide)",UNII-7B14500J3E,UNII7B14500J3E,"SKQ1 (Visomitin), ethanol solution",7B14500J3E,SKQ1(V
isomitin),SCHEMBL12231062,BCP15201,EX-A2505,EXA2505,MFCD29477502,CS-8068,CS8068,HY-100474,HY100474,Q27896317,T4168}

> <pdid>
PD057100

> <targets>
{Others,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{16679091}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -3.9436    1.2730    0.0000 C   0  0
   -5.1841    2.1164    0.0000 C   0  0
   -6.5348    1.4639    0.0000 C   0  0
   -6.6450   -0.0321    0.0000 C   0  0
   -8.1010   -0.3896    0.0000 N   0  0
   -8.6680   -1.7783    0.0000 C   0  0
   -8.8911    0.8855    0.0000 N   0  0
   -7.9226    2.0309    0.0000 C   0  0
   -8.2801    3.4885    0.0000 C   0  0
   -9.6125    4.1383    0.0000 C   0  0
   -9.3854    5.6210    0.0000 N   0  0
  -10.4515    6.6763    0.0000 C   0  0
   -7.9051    5.8633    0.0000 N   0  0
   -7.2173    4.5302    0.0000 C   0  0
   -5.4046   -0.8755    0.0000 C   0  0
   -4.0540   -0.2230    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
   -1.4008   -2.9088    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 17  1  0
 12 23  1  0
 23 24  2  0
 24  9  1  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29  2  1  0
M  END
> <name>
CCI_2022

> <id>
29111

> <plate>
HYCPK24642

> <well>
G4

> <supplier_cmpd_name>
CPI-637

> <ctcr_id>
11343

> <supplier_cmpd_id>
HY-100482

> <smiles>
O=C1Nc2cccc(c3cc4c(n(C)nc4c4cn(C)nc4)cc3)c2N[C@H](C)C1

> <pd_targets>
{BRD4,CREBBP,CECR2,BRD9,EP300}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Writer,Bromodomain,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al Regulation by TP53","TP53 Regulates Transcription of Cell Death Genes","Regulation of TP53 Activity","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","Regulation of TP53 Act
ivity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI63,CPI-637,CPI637,1884712-47-3,1884712473,CHEMBL3814752,SCHEMBL17673230,EX-A2386,EXA2386,BDBM50178219,s8190,ZINC575440970,CCG-268482,CCG268482,CS-5946,CS5946,BS-16173,BS16173,HY-100482,HY100482,Q27
456285,C(C@H)1NC2=C(NC(C1)=O)C=CC=C2C=1C=C2C(=NN(C2=CC=1)C)C=1C=NN(C=1)C,T6811}

> <pdid>
PD057507

> <targets>
{BRD4,CBP,EP300,Epigenetic Reader Domain,Histone Acetyltransferase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{121271792}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8055   -2.9887    0.0000 C   0  0
    9.1071   -3.7343    0.0000 C   0  0
   10.4036   -2.9798    0.0000 C   0  0
   10.3985   -1.4799    0.0000 C   0  0
    9.0969   -0.7343    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 N   0  0
    2.5912    1.5016    0.0000 C   0  0
    1.2898    2.2475    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  3  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
29112

> <plate>
HYCPK24644

> <well>
M7

> <supplier_cmpd_name>
A-804598

> <ctcr_id>
13030

> <supplier_cmpd_id>
HY-100483

> <smiles>
C[C@@H](c1ccccc1)N=C(NC#N)Nc1cccc2c1cccn2

> <pd_targets>
{P2RX7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{80459,1125758-85-1,1125758851,A-804598,A804598,"A 804598",CHEMBL1628690,N-cyano-N''-((1s)-1-phenylethyl)-N'-5-quinolinyl-guanidine,NcyanoN''((1s)1phenylethyl)N'5quinolinylguanidine,1-cyano-2-((1S)-1-
phenylethyl)-3-quinolin-5-ylguanidine,1cyano2((1S)1phenylethyl)3quinolin5ylguanidine,CHEMBL574539,GTPL4121,AOB1737,HMS3886P12,BCP19303,EX-A1153,EXA1153,BDBM50237707,BDBM,T3639}

> <pdid>
PD003331

> <targets>
{P2X7,P2X Receptor}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{53325874}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    7.3053    5.1738    0.0000 N   0  0
    5.8144    5.0092    0.0000 S   0  0
    4.9267    6.2184    0.0000 O   0  0
    6.4175    6.3826    0.0000 O   0  0
    5.2115    3.6348    0.0000 O   0  0
    6.0997    2.4249    0.0000 C   0  0
    5.4979    1.0528    0.0000 C   0  0  1  0  0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.5045   -8.2503    0.0000 S   0  0
   -0.0081   -8.1352    0.0000 C   0  0
    0.8400   -9.3724    0.0000 F   0  0
    0.6396   -6.7823    0.0000 F   0  0
    1.4874   -8.0195    0.0000 F   0  0
   -1.7031   -5.6606    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0  2  0  0  0
    5.5608   -2.8298    0.0000 O   0  0
    6.2524   -0.2436    0.0000 C   0  0  2  0  0  0
    7.7447   -0.3952    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 11  1  0
 19 15  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  2  0
 30 20  1  0
  9 31  1  0
 31 32  1  1
 31 33  1  0
 33  7  1  0
 33 34  1  1
M  END
> <name>
CCI_2022

> <id>
29113

> <plate>
HYCPK24643

> <well>
K12

> <supplier_cmpd_name>
TAK-243

> <ctcr_id>
15570

> <supplier_cmpd_id>
HY-100487

> <smiles>
NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[C@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLN7243,HY-100487,TAK-243,TAK-243}

> <pdid>
PD103145

> <targets>
{Apoptosis,E1/E2/E3 Enzyme,NF-ºB}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5923   -4.5039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4848   -8.2644    0.0000 F   0  0
    3.8869   -8.2595    0.0000 F   0  0
    5.1844   -9.0117    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -5.1792   -7.5134    0.0000 F   0  0
   -6.4849   -5.2675    0.0000 F   0  0
   -6.4803   -6.7673    0.0000 F   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1939   -3.0126    0.0000 C   0  0
   -6.4955   -2.2672    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27 18  1  0
 27 28  1  0
 28 29  3  0
 16 30  2  0
 30 12  1  0
M  END
> <name>
CCI_2022

> <id>
29114

> <plate>
HYCPK24636

> <well>
J4

> <supplier_cmpd_name>
Bay 59-3074

> <ctcr_id>
13623

> <supplier_cmpd_id>
HY-100488

> <smiles>
O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc(C(F)(F)F)c2C#N)c1

> <pd_targets>
{CNR2,KMT2A,MEN1,CNR1,RORC}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Transcription factor","Family A G protein-coupled receptor",Reader,"Nuclear receptor","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormon
e receptor subfamily 1","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cannabinoid receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Cannabinoid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR downstream signalling","Generic Transcription Pathway","G alpha (i) signalling even
ts","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AY 59307","BAY 59-3074","BAY 593074",406205-74-1,406205741,BAY-59-3074,BAY593074,BAY-593074,UNII-5FO5Z101GU,UNII5FO5Z101GU,5FO5Z101GU,CHEMBL1354658,SCHEMBL6230794,BDBM86514,CHEBI:92339,GTPL10348,HMS
3269K19,BCP18330,EX-A1065,EXA1065,ZINC3949401,MFCD09027365,AKOS024457134,"BAY59 3074",CS-5806,CS5806,NCGC0,T3699,"Bay 59-3074"}

> <pdid>
PD070554

> <targets>
{CB1,CB2,Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{10479060}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
M  END
> <name>
CCI_2022

> <id>
29115

> <plate>
HYCPK24644

> <well>
H21

> <supplier_cmpd_name>
TBHQ

> <ctcr_id>
15682

> <supplier_cmpd_id>
HY-100489

> <smiles>
CC(C)(C)c1cc(O)ccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tert-Butylhydroquinone,HY-100489,TBHQ,TBHQ}

> <pdid>
PD005519

> <targets>
{Apoptosis,Autophagy,ERK,Ferroptosis,Keap1-Nrf2}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   19.2754    0.3750    0.0000 0.5 0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
   16.3119    0.1236    0.0000 C   0  0
   16.7754    1.5502    0.0000 C   0  0
   15.5619    2.4319    0.0000 N   0  0
   14.3483    1.5502    0.0000 C   0  0
   12.9224    2.0102    0.0000 N   0  0
   11.8086    1.0044    0.0000 C   0  0
   10.3802    1.4652    0.0000 C   0  0
    9.0000    1.1251    0.0000 C   0  0
    9.4635    2.5517    0.0000 C   0  0
   12.1232   -0.4630    0.0000 C   0  0
   11.6448   -1.8017    0.0000 C   0  0
   13.1110   -1.4853    0.0000 C   0  0
   14.8119    0.1236    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 13 22  1  0
 22 10  1  0
A    1
0.5
M  END
> <name>
CCI_2022

> <id>
29116

> <plate>
HYCPK24645

> <well>
F17

> <supplier_cmpd_name>
Rilmenidine (hemifumarate)

> <ctcr_id>
15796

> <supplier_cmpd_id>
HY-100490A

> <smiles>
['0.5'].OC(=O)\C=C\C(=O)O.C1CN=C(NC(C2CC2)C3CC3)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100490A,"Rilmenidine (hemifumarate)","Rilmenidine (hemifumarate)"}

> <pdid>

> <targets>
{Adrenergic Receptor,Apoptosis,Autophagy,Imidazoline Receptor}

> <classes>
{Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 C   0  0
   -2.6196   -7.4877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 N   0  0
   -5.2115   -5.9747    0.0000 O   0  0
    5.1873   -7.5117    0.0000 S   0  0
    3.8894   -6.7597    0.0000 O   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4824   -9.7648    0.0000 C   0  0
    5.1818  -10.5121    0.0000 F   0  0
    7.7799  -10.5175    0.0000 C   0  0
    7.7768  -12.0175    0.0000 F   0  0
    9.0805   -9.7701    0.0000 C   0  0
   10.3780  -10.5228    0.0000 F   0  0
    9.0835   -8.2701    0.0000 C   0  0
   10.3841   -7.5228    0.0000 F   0  0
    7.7860   -7.5175    0.0000 C   0  0
    7.7891   -6.0175    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 42 33  1  0
 42 43  1  0
M  END
> <name>
CCI_2022

> <id>
29117

> <plate>
HYCPK24645

> <well>
K10

> <supplier_cmpd_name>
SH5-07

> <ctcr_id>
15820

> <supplier_cmpd_id>
HY-100494

> <smiles>
CN(CC(=O)N(Cc1ccc(cc1)C2CCCCC2)c3ccc(cc3)C(=O)NO)S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100494,SH5-07,SH5-07}

> <pdid>
PD078322

> <targets>
{STAT}

> <classes>
{JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6041    0.0000 C   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
   10.3540   -6.7221    0.0000 O   0  0
   11.2903   -3.8720    0.0000 O   0  0
    4.4163   -3.9874    0.0000 C   0  0
    3.9506   -5.4133    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9  1  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
 16 21  1  0
 12 22  1  0
 22 23  3  0
M  END
> <name>
CCI_2022

> <id>
29118

> <plate>
HYCPK24645

> <well>
E18

> <supplier_cmpd_name>
Tyrphostin AG 528

> <ctcr_id>
12045

> <supplier_cmpd_id>
HY-100499

> <smiles>
C1CN(C2=CC=CC=C21)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C#N

> <pd_targets>
{F2,ERBB2,EGFR,L3MBTL1,PSMD14}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Protease,Kinase,Reader,"Serine protease","Protein Kinase","Methyl-lysine/arginine binding protein","Metallo protease","Serine protease PA clan","TK protein kinase group"
,"MBT domain","Metallo protease MP clan","Serine protease S1A subfamily","Tyrosine protein kinase EGFR family","Metallo protease M67 family","Metallo protease M67A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Catalytic receptors","PA: Serine (S) Peptidases","Receptor kinases","MP: Metallo (M) Peptidases","S1: Chymotrypsin","TK: Tyrosine kinase","M67: PSMD14 
peptidase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Signal Transduction","Gene expression (Transcription)","Cell Cycle","Diseases of hemostasis","Nervous system development","Signaling by GPCR","RNA Polymerase II Trans
cription",Mitotic,"Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Axon guidance","GPCR downstream signalling","Generic Transcription Pathway","Regulation of mitotic cel
l cycle","Defective factor VIII causes hemophilia A","Semaphorin interactions","G alpha (q) signalling events","Transcriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins",
"Defective F8 cleavage by thrombin","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degr
adation of mitotic proteins","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","Regulation of TP53 Activity through Methylation","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tyrphostin AG 528",133550-49-9,133550499,"Tyrphostin AG-528","Tyrphostin AG528","(E)-3-(3,4-Dihydroxyphenyl)-2-(indoline-1-carbonyl)acrylonitrile","(E)3(3,4Dihydroxyphenyl)2(indoline1carbonyl)acrylo
nitrile",MFCD01076474,"N-(3',4'-Dihydroxybenzylidenecyanoacetyl)indoline","N(3',4'Dihydroxybenzylidenecyanoacetyl)indoline","Tyrphostin B66","AG 528",Tyrph,T4528}

> <pdid>
PD039435

> <targets>
{EGFR,ErbB2}

> <classes>
{Angiogenesis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1838043}

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
   22.0815   -5.3233    0.0000 C   0  0
   20.7801   -6.0692    0.0000 O   0  0
   19.4822   -5.3155    0.0000 C   0  0
   18.1797   -6.0595    0.0000 C   0  0
   16.8842   -5.3035    0.0000 C   0  0
   16.8910   -3.8036    0.0000 C   0  0
   18.1935   -3.0595    0.0000 C   0  0
   19.4891   -3.8155    0.0000 C   0  0
   15.5948   -3.0472    0.0000 S   0  0
   15.6021   -1.5472    0.0000 O   0  0
   14.2995   -2.2906    0.0000 O   0  0
   14.2911   -3.7908    0.0000 N   0  0
   12.9948   -3.0344    0.0000 C   0  0  1  0  0  0
   11.6911   -3.7780    0.0000 C   0  0
   10.3949   -3.0217    0.0000 N   0  0
    9.0912   -3.7653    0.0000 C   0  0
    9.0864   -5.2653    0.0000 N   0  0
    7.7850   -6.0111    0.0000 C   0  0
    7.7803   -7.5111    0.0000 C   0  0
    6.4884   -5.2570    0.0000 N   0  0
    6.4930   -3.7570    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    7.7993   -1.5112    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   12.9991   -1.5336    0.0000 C   0  0
   11.7027   -0.7791    0.0000 O   0  0
   14.3005   -0.7877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 38 39  2  0
 39 30  1  0
 13 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
29119

> <plate>
HYCPK24642

> <well>
O6

> <supplier_cmpd_name>
GLPG0187

> <ctcr_id>
12529

> <supplier_cmpd_id>
HY-100506

> <smiles>
COc1ccc(cc1)S(=O)(=O)N[C@@H](CNc2nc(C)nc(c2C)N3CCC(CC3)c4ccc5CCCNc5n4)C(=O)O

> <pd_targets>
{ITGA5,ITGB1,ITGAV,ITGB6,ITGB5,ITGB8,ITGB3}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors",Integrins}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"integrin antagonist"}

> <synonyms>
{GLPG0187,GLPG-0187,1320346-97-1,1320346971,UNII-43A5P87Z4T,UNII43A5P87Z4T,43A5P87Z4T,SCHEMBL2372722,CHEMBL3319236,AMY16777,EX-A1730,EXA1730,BDBM50497714,ZINC113459996,ACN-037542,ACN037542,CS-6476,CS6
476,DB12297,AC-29869,AC29869,HY-100506,HY100506,Q27258640,T4259}

> <pdid>
PD058153

> <targets>
{¦Áv¦Â1 integrin,Integrin}

> <classes>
{Cytoskeletal Signaling,Cytoskeleton}

> <pubchem_cids>
{53340771}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0071   -7.5009    0.0000 O   0  0
   -1.2955   -5.2529    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
29120

> <plate>
HYCPK24645

> <well>
J15

> <supplier_cmpd_name>
Avadomide

> <ctcr_id>
13514

> <supplier_cmpd_id>
HY-100507

> <smiles>
Cc1nc2c(c(ccc2)N)c(=O)n1C1CCC(=O)NC1=O

> <pd_targets>
{CRBN}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Potential therapeutics for SARS"}

> <broad_targets>
{}

> <broad_moa>
{"antitumor agent"}

> <synonyms>
{Avadomide,cc-122,cc122,1015474-32-4,1015474324,"3-(5-Amino-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione","3(5Amino2methyl4oxoquinazolin3(4H)yl)piperidine2,6dione",CC122,"Avadomide free base
","CC 122","1015474-32-4 (free base)","1015474324 (free base)","3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione","3(5amino2methyl4oxoquinazolin3yl)piperidine2,6dione",3-(5-amino-2-methy,
3(5amino2methy,T3549}

> <pdid>
PD056645

> <targets>
{E3 Ligase,Apoptosis,E1/E2/E3 Enzyme}

> <classes>
{Ubiquitin,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24967599}

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
   -1.2946   -3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18  4  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <name>
CCI_2022

> <id>
29121

> <plate>
HYCPK24645

> <well>
J11

> <supplier_cmpd_name>
Benzenepentacarboxylic Acid

> <ctcr_id>
15815

> <supplier_cmpd_id>
HY-100512

> <smiles>
OC(=O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pentacarboxybenzene,HY-100512,"Benzenepentacarboxylic Acid","Benzenepentacarboxylic Acid"}

> <pdid>
PD063798

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    6.3990   -1.5785    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.8241   -5.7202    0.0000 C   0  0
   -2.8566   -6.8072    0.0000 C   0  0
   -2.7392   -8.3026    0.0000 C   0  0
   -3.9756   -9.1519    0.0000 C   0  0
   -5.3294   -8.5058    0.0000 C   0  0
   -5.4467   -7.0104    0.0000 C   0  0
   -4.2103   -6.1611    0.0000 C   0  0
   -4.0145   -4.6748    0.0000 N   0  0
   -5.0902   -3.6319    0.0000 C   0  0
   -4.7251   -2.1762    0.0000 C   0  0
   -5.1560   -0.8215    0.0000 C   0  0
   -3.7019   -1.1894    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.6924   -4.0811    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0  1  0  0  0
   -5.2089    5.9859    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0  1  0  0  0
   -5.1985    2.9859    0.0000 N   0  0
   -2.6005    2.9949    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 26  4  1  0
 26  8  2  0
  6 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 29  1  0
M  END
> <name>
CCI_2022

> <id>
29122

> <plate>
HYCPK24642

> <well>
I16

> <supplier_cmpd_name>
GSK484 (hydrochloride)

> <ctcr_id>
15428

> <supplier_cmpd_id>
HY-100514

> <smiles>
Cl.COc1cc(cc2nc(c3cc4ccccc4n3CC5CC5)n(C)c12)C(=O)N6CC[C@@H](O)[C@@H](N)C6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100514,"GSK484 (hydrochloride)","GSK484 (hydrochloride)"}

> <pdid>
PD036142

> <targets>
{Protein Arginine Deiminase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0098    0.0000 C   0  0
   -6.3943   -3.8758    0.0000 C   0  0
   -5.9236   -5.3000    0.0000 N   0  0
   -4.4236   -5.2924    0.0000 N   0  0
   -3.9673   -3.8635    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
M  END
> <name>
CCI_2022

> <id>
29123

> <plate>
HYCPK24635

> <well>
F17

> <supplier_cmpd_name>
GKI-1

> <ctcr_id>
14320

> <supplier_cmpd_id>
HY-100521

> <smiles>
Clc1ccc(Nc2cccc(c2)c3cn[nH]c3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100521,GKI-1,GKI-1}

> <pdid>
PD103140

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 C   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 S   0  0
   -3.8982   -0.7550    0.0000 C   0  0
   -5.3191   -0.8013    0.0000 C   0  0
   -4.5696    0.4981    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
M  END
> <name>
CCI_2022

> <id>
29124

> <plate>
HYCPK24639

> <well>
H20

> <supplier_cmpd_name>
LRE1

> <ctcr_id>
15021

> <supplier_cmpd_id>
HY-100524

> <smiles>
Nc1nc(Cl)cc(n1)N(Cc2cccs2)C3CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100524,LRE1,LRE1}

> <pdid>
PD094913

> <targets>
{Adenylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    4.7262    9.5513    0.0000 O   0  0
    3.6309    8.5266    0.0000 S   0  0
    3.9699    7.0645    0.0000 C   0  0
    5.4048    6.6274    0.0000 C   0  0
    5.7436    5.1661    0.0000 C   0  0
    4.6476    4.1420    0.0000 C   0  0
    4.9837    2.6793    0.0000 N   0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 N   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.6395    1.8472    0.0000 C   0  0
   -3.7691    0.8603    0.0000 C   0  0
   -3.1796   -0.5190    0.0000 S   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 N   0  0
    1.4008   -2.9088    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    2.4522    2.0983    0.0000 N   0  0
    3.2127    4.5792    0.0000 C   0  0
    2.8739    6.0405    0.0000 C   0  0
    2.1958    8.9633    0.0000 N   0  0
    3.2913    9.9876    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 15 19  2  3
 19 18  1  0
 19 20  1  0
 20 21  1  0
 21 11  1  0
 21 22  1  0
 20 23  2  0
 12 24  2  3
 24  8  1  0
  6 25  1  0
 25 26  2  3
 26  3  1  0
  2 27  1  0
  2 28  2  0
M  END
> <name>
CCI_2022

> <id>
29125

> <plate>
HYCPK24645

> <well>
F8

> <supplier_cmpd_name>
XMU-MP-1

> <ctcr_id>
11918

> <supplier_cmpd_id>
HY-100526

> <smiles>
O=S(C1=CC=C(NC2=NC=C3C(N(C)C(C=CS4)=C4C(N3C)=O)=N2)C=C1)(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MUMP,XMU-MP-1,XMUMP1,2061980-01-4,2061980014,5BS,"XMU MP 1",XUM-MP-1,XUMMP1,CHEMBL4554938,SCHEMBL20609709,BCP24967,EX-A2509,EXA2509,MFCD30377214,s8334,ZINC498035595,CCG-268844,CCG268844,CS-5818,CS581
8,NCGC00499183-01,NCGC0049918301,AK668911,AS-35295,AS35295,HY-100526,HY100526,Q27455626,T4212}

> <pdid>
PD057570

> <targets>
{MST1,MST2,Hippo (MST)}

> <classes>
{Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{121499143}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    2.7248    1.2135    0.0000 B   0  0
    3.6065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882    2.6402    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  8 11  1  0
M  END
> <name>
CCI_2022

> <id>
29126

> <plate>
HYCPK24636

> <well>
K21

> <supplier_cmpd_name>
AN2718

> <ctcr_id>
13077

> <supplier_cmpd_id>
HY-100527

> <smiles>
c12c(ccc(c1)Cl)B(OC2)O

> <pd_targets>
{CDC60,CA2,CA1}

> <pathway_gtopdb>
{Enzyme,Ligase,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Transport of small molecules","Immune System","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleuk
ins","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"leucyl-tRNA synthetase inhibitor"}

> <synonyms>
{N271,174672-06-1,174672061,AN2718,AN-2718,"5-chloro-1-hydroxy-3H-2,1-benzoxaborole","5chloro1hydroxy3H2,1benzoxaborole","5-chlorobenzo(c)(1,2)oxaborol-1(3h)-ol","5chlorobenzo(c)(1,2)oxaborol1(3h)ol",
"5-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole","5chloro1,3dihydro1hydroxy2,1benzoxaborole",UNII-810U6C2DGG,UNII810U6C2DGG,"5-chloro-1,3-dihydro-2,1-benzoxaborol-1-ol","5chloro1,3dihydro2,1benzoxab
orol1ol",2,1-Benzoxaborole,1Benzoxaborole,5-chlo,5chlo}

> <pdid>
PD009394

> <targets>
{"leucyl-tRN/A synthetase"}

> <classes>
{Others}

> <pubchem_cids>
{11845944}

$$$$
CCI_2022
  SciTegic11012413012D

 61 66  0  0  0  0            999 V2000
    6.7532    3.8787    0.0000 C   0  0
    6.0007    2.5811    0.0000 O   0  0
    4.4998    2.5831    0.0000 C   0  0
    3.7542    3.8846    0.0000 C   0  0
    2.2542    3.8897    0.0000 C   0  0
    1.4997    2.5932    0.0000 C   0  0
    2.2455    1.2916    0.0000 O   0  0
    3.7454    1.2866    0.0000 C   0  0
    4.4911   -0.0150    0.0000 C   0  0
   -0.0011    2.5952    0.0000 O   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 O   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -3.8909    1.2065    0.0000 O   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 C   0  0
   -6.5383    1.6203    0.0000 C   0  0
   -6.2659    3.0971    0.0000 O   0  0
   -7.4104    4.0667    0.0000 C   0  0
   -8.5783    5.0080    0.0000 O   0  0
   -6.0050    4.5320    0.0000 C   0  0
   -4.8600    3.5629    0.0000 O   0  0
   -8.8223    3.5604    0.0000 C   0  0
   -9.9668    4.5299    0.0000 C   0  0
   -9.0898    2.0844    0.0000 C   0  0
   -7.9453    1.1148    0.0000 C   0  0
   -8.2123   -0.3612    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0102    2.5971    0.0000 C   0  0
   -0.0039   -2.5969    0.0000 C   0  0
   -0.7567   -3.8943    0.0000 C   0  0
    0.8151   -1.3924    0.0000 C   0  0
    2.2468   -1.8628    0.0000 C   0  0
    2.2385   -3.3530    0.0000 C   0  0
    3.6137   -2.7532    0.0000 C   0  0
    4.8297   -3.6451    0.0000 C   0  0
    6.2018   -3.0391    0.0000 O   0  0
    4.6706   -5.1369    0.0000 C   0  0
    5.8801   -6.0241    0.0000 C   0  0
    3.2955   -5.7367    0.0000 C   0  0
    2.0795   -4.8447    0.0000 O   0  0
    3.1287   -7.2282    0.0000 C   0  0
    4.3366   -8.1176    0.0000 C   0  0
    1.7539   -7.8304    0.0000 C   0  0
    1.5871   -9.3219    0.0000 C   0  0
    2.7950  -10.2113    0.0000 C   0  0
    0.2124   -9.9241    0.0000 C   0  0
   -0.9955   -9.0348    0.0000 O   0  0
    0.0456  -11.4156    0.0000 C   0  0
    1.2535  -12.3050    0.0000 C   0  0
   -1.3291  -12.0178    0.0000 C   0  0
   -1.4959  -13.5093    0.0000 C   0  0
   -0.2880  -14.3987    0.0000 C   0  0
   -2.8707  -14.1115    0.0000 C   0  0
   -4.0786  -13.2221    0.0000 O   0  0
   -3.0374  -15.6022    0.0000 O   0  0
    0.8197   -3.8085    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 21  1  0
 30 31  1  0
 15 32  1  0
 32 11  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 38  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  2  0
 38 61  1  0
 61 34  1  0
M  END
> <name>
CCI_2022

> <id>
29127

> <plate>
HYCPK24645

> <well>
J9

> <supplier_cmpd_name>
Dianemycin

> <ctcr_id>
8143

> <supplier_cmpd_id>
HY-100528A

> <smiles>
COC1CCC(OC1C)OC2CC(OC3(OC(CC3C)C4OC(O)(CO)C(C)CC4C)C2C)C5(C)CCC6(CC(O)C(C)C(O6)C(C)\C=C(/C)C(=O)C(C)CC(C)C(O)=O)O5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{Dianemycin,MLS002702009,NSC138320,35865-33-9,35865339,19-epi-dianemycin,19epidianemycin,"NSC 138320","BRN 1676784",CHEMBL1723966,NSC-138320,"CP 60993",CP-60993,CP60993,SMR001565584,"CP-60,993","CP60,
993",T6601,Nanchangmycin}

> <pdid>
PD027626

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5475287}

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
    2.5818   -6.0055    0.0000 C   0  0
    1.2859   -5.2502    0.0000 C   0  0
   -0.0160   -5.9953    0.0000 O   0  0
    1.2925   -3.7494    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    7.7889   -3.0084    0.0000 C   0  0
    7.7894   -1.5076    0.0000 N   0  0
    9.0889   -0.7568    0.0000 C   0  0
    9.0894    0.7432    0.0000 N   0  0
   10.3879   -1.5068    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  2  0  0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
    9.0706  -14.2741    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
    5.1838  -10.5165    0.0000 C   0  0
    5.1833  -12.0165    0.0000 O   0  0
    3.8848   -9.7665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 28 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
CCI_2022

> <id>
29128

> <plate>
HYCPK24645

> <well>
J7

> <supplier_cmpd_name>
DTP3

> <ctcr_id>
15818

> <supplier_cmpd_id>
HY-100538

> <smiles>
CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100538,DTP3,DTP3}

> <pdid>
PD021585

> <targets>
{JNK,"DNA/RNA Synthesis",JAK}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 45  0  0  1  0            999 V2000
    2.5818   -6.0055    0.0000 C   0  0
    1.2859   -5.2502    0.0000 C   0  0
   -0.0160   -5.9953    0.0000 O   0  0
    1.2925   -3.7494    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    7.7889   -3.0084    0.0000 C   0  0
    7.7894   -1.5076    0.0000 N   0  0
    9.0889   -0.7568    0.0000 C   0  0
    9.0894    0.7432    0.0000 N   0  0
   10.3879   -1.5068    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  2  0  0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
    9.0706  -14.2741    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
    5.1838  -10.5165    0.0000 C   0  0
    5.1833  -12.0165    0.0000 O   0  0
    3.8848   -9.7665    0.0000 N   0  0
   14.1886   -4.8846    0.0000 O   0  0
   14.1886   -6.3846    0.0000 C   0  0
   12.8893   -7.1342    0.0000 O   0  0
   15.4886   -7.1346    0.0000 C   0  0
   16.7878   -6.3850    0.0000 F   0  0
   16.7875   -7.8848    0.0000 F   0  0
   15.4886   -8.6346    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 28 36  1  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
M  END
> <name>
CCI_2022

> <id>
29129

> <plate>
HYCPK24644

> <well>
D21

> <supplier_cmpd_name>
DTP3 (TFA)

> <ctcr_id>
15646

> <supplier_cmpd_id>
HY-100538A

> <smiles>
CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100538A,"DTP3 (TFA)","DTP3 (TFA)"}

> <pdid>
PD021585

> <targets>
{JNK,"DNA/RNA Synthesis"}

> <classes>
{Cell Cycle/DNA Damage,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 N   0  0
   -5.1945    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  3
 13 12  1  6
 13  9  1  0
 13 14  1  0
 14  6  1  0
 14 15  2  0
 15  2  1  0
  8 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
29130

> <plate>
HYCPK24636

> <well>
G21

> <supplier_cmpd_name>
Golgicide A-2

> <ctcr_id>
16009

> <supplier_cmpd_id>
HY-100540B

> <smiles>
Fc1cc(F)c2N[C@H]([C@H]3CC=C[C@H]3c2c1)c4cccnc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GCA-2,HY-100540B,"Golgicide A-2","Golgicide A-2"}

> <pdid>
PD017089

> <targets>
{Enterovirus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8615   -0.7286    0.0000 O   0  0
    2.5631    1.5224    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0
    5.1612    4.5261    0.0000 C   0  0
    5.1588    6.0261    0.0000 C   0  0
    3.8585    6.7740    0.0000 C   0  0
    3.8530    8.2748    0.0000 O   0  0
    2.5517    9.0209    0.0000 C   0  0
    2.5607    6.0219    0.0000 C   0  0
    2.5631    4.5219    0.0000 C   0  0
    6.4589    6.7759    0.0000 O   0  0
    7.7580    6.0262    0.0000 C   0  0
    1.2628   -2.2303    0.0000 C   0  0
   -0.0366   -2.9798    0.0000 O   0  0
    2.5620   -2.9817    0.0000 C   0  0
    2.5618   -4.4825    0.0000 C   0  0
    3.8610   -5.2339    0.0000 C   0  0
    3.8630   -6.7340    0.0000 C   0  0
    5.1630   -7.4823    0.0000 C   0  0
    6.4611   -6.7306    0.0000 C   0  0
    6.4592   -5.2306    0.0000 C   0  0
    5.1591   -4.4823    0.0000 C   0  0
    7.7634   -7.4767    0.0000 O   0  0
    9.0604   -6.7231    0.0000 C   0  0
    5.1619   -8.9831    0.0000 O   0  0
    3.8627   -9.7329    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 11  1  0
 13 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
29131

> <plate>
HYCPK24645

> <well>
L22

> <supplier_cmpd_name>
FLLL32

> <ctcr_id>
11542

> <supplier_cmpd_id>
HY-100544

> <smiles>
C1(CCCCC1)(C(=O)/C=C/c1cc(c(OC)cc1)OC)C(=O)/C=C/c1cc(c(cc1)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FLLL32,1226895-15-3,1226895153,CHEMBL2172012,"FLLL-32; FLLL 32","FLLL32; FLLL 32",SCHEMBL10054093,"(2E,2'E)-1,1'-cyclohexylidenebis(3-(3,4-dimethoxyphenyl)-2-propen-1-one)","(2E,2'E)1,1'cyclohexylide
nebis(3(3,4dimethoxyphenyl)2propen1one)",BCP28141,EX-A1096,EXA1096,MFCD27976793,s7259,ZINC95557239,CCG-269394,CCG269394,NCGC00481557-01,NCGC0048155701,AC-33050,AC33050,BS-14678,BS14678,QC-11753,QC1175
3,T6838}

> <pdid>
PD021528

> <targets>
{JAK,JAK2,Apoptosis,STAT}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,JAK/STAT signaling,Stem Cells,Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{68019246}

$$$$
CCI_2022
  SciTegic11012413012D

 54 55  0  0  0  0            999 V2000
   10.4029   -2.9841    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6982   -0.7323    0.0000 O   0  0
    9.0990   -0.7364    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2021   -2.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6060   -2.9986    0.0000 C   0  0
    3.9082   -3.7449    0.0000 C   0  0
    4.7724   -3.2418    0.0000 O   0  0
    3.9139   -5.2457    0.0000 O   0  0
    5.2160   -5.9920    0.0000 C   0  0
    5.2217   -7.4928    0.0000 O   0  0
    6.5238   -8.2391    0.0000 C   0  0
    6.5295   -9.7391    0.0000 O   0  0
    7.8202   -7.4845    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -3.9100   -9.7497    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -5.2112   -7.5019    0.0000 N   0  0
   -6.5099   -8.2542    0.0000 C   0  0
   -7.8112   -7.5065    0.0000 C   0  0
   -7.8130   -6.5065    0.0000 O   0  0
   -9.1099   -8.2588    0.0000 O   0  0
  -10.4112   -7.5111    0.0000 C   0  0
  -11.7099   -8.2633    0.0000 O   0  0
  -13.0112   -7.5156    0.0000 C   0  0
  -14.3091   -8.2675    0.0000 O   0  0
  -13.0138   -6.0156    0.0000 C   0  0
   -5.2169   -6.0011    0.0000 C   0  0
   -6.5191   -5.2548    0.0000 C   0  0
   -7.3833   -5.7579    0.0000 O   0  0
   -6.5248   -3.7540    0.0000 O   0  0
   -7.8269   -3.0077    0.0000 C   0  0
   -7.8326   -1.5069    0.0000 O   0  0
   -9.1348   -0.7607    0.0000 C   0  0
   -9.1405    0.7393    0.0000 O   0  0
  -10.4312   -1.5152    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
M  END
> <name>
CCI_2022

> <id>
29132

> <plate>
HYCPK24644

> <well>
A21

> <supplier_cmpd_name>
BAPTA-AM

> <ctcr_id>
13083

> <supplier_cmpd_id>
HY-100545

> <smiles>
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

> <pd_targets>
{TDP1,FFP}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APTAA,BAPTA-AM,BAPTAAM,126150-97-8,126150978,BAPTA/AM,MFCD00036696,"Tetrakis(acetoxymethyl) 1,2-Bis(2-aminophenoxy)ethane-N,N,N,N-tetraacetate","Tetrakis(acetoxymethyl) 1,2Bis(2aminophenoxy)ethaneN,N
,N,Ntetraacetate","BAPTA, AM",Bio1_000382,Bio1000382,Bio1-000382,"Bio1 000382","BAPTA AM",ACMC-20d2ub,ACMC20d2ub,BAPTA/AM(BAPTA-AM),BAPTA/AM(BAPTAAM),BSPBio_001472,BSPBio001472,BSPBio-001472,"BSPBio 0
01472",SCHEMBL560577,CHEMBL1608767,CHEBI:92721,DTXSID,T6245}

> <pdid>
PD010281

> <targets>
{Others,Potassium Channel}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2293}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -4.0195    1.4524    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0  1  0  0  0
   -3.2550    4.2431    0.0000 N   0  0
   -4.5456    5.0091    0.0000 C   0  0
   -4.5310    6.5090    0.0000 C   0  0
   -5.8226    7.2717    0.0000 C   0  0
   -7.1289    6.5345    0.0000 N   0  0
   -7.1437    5.0346    0.0000 C   0  0
   -5.8520    4.2719    0.0000 C   0  0
    6.2990    2.8859    0.0000 Cl  0  0
    3.7990    2.8859    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  4  1  6
  7  8  1  0
  8  9  1  0
  9  7  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
29133

> <plate>
HYCPK24642

> <well>
G16

> <supplier_cmpd_name>
GSK-LSD1 (dihydrochloride)

> <ctcr_id>
13486

> <supplier_cmpd_id>
HY-100546A

> <smiles>
c1ccc(cc1)[C@@H]1C[C@H]1NC1CCNCC1.Cl.Cl

> <pd_targets>
{CISD1,KDM1A}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Eraser,"Lysine demethylase","Lysine-specific demethylase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{KDM1A}

> <broad_moa>
{"histone lysine demethylase inhibitor"}

> <synonyms>
{"SKLSD1 DIHYDROCHLORID","GSK-LSD1 Dihydrochloride","GSKLSD1 Dihydrochloride","GSK-LSD1 2HCl","GSKLSD1 2HCl","GSK-LSD1 (dihydrochloride)","GSKLSD1 (dihydrochloride)",GSK-LSD1,GSKLSD1,2102933-95-7,2102
933957,"N-((1R,2S)-2-phenylcyclopropyl)piperidin-4-amine dihydrochloride","N((1R,2S)2phenylcyclopropyl)piperidin4amine dihydrochloride","1821798-25-7 (2HCl)","1821798257 (2HCl)",1431368-48-7,143136848
7,"GSK LSD1 Dihydrochloride",18217,T2315,"GSK-LSD1 dihydrochloride"}

> <pdid>
PD006377

> <targets>
{LSD1,Histone Demethylase,Monoamine Oxidase}

> <classes>
{Chromatin/Epigenetic,Epigenetics,Neuronal Signaling}

> <pubchem_cids>
{91663353}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -3.5831    8.7781    0.0000 N   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 Cl  0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    7.7985   -1.4844    0.0000 C   0  0
    9.0949   -0.7299    0.0000 F   0  0
    6.4969   -0.7388    0.0000 C   0  0
    6.4918    0.7612    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
29134

> <plate>
HYCPK24638

> <well>
B4

> <supplier_cmpd_name>
(S)-Crizotinib

> <ctcr_id>
6370

> <supplier_cmpd_id>
HY-100549

> <smiles>
C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl

> <pd_targets>
{STK4,MAP3K12,MAP2K3,ROS1,TYK2,AURKA,FLT3,EPHA7,EPHB1,EPHB6,MAP4K2,RPS6KB1,RET,INSR,EGFR,LIMK2,CAMKK2,MAP4K5,ULK2,MET,ALK,AXL,ABL1,STK35,NEK7,NIM1K,PTK2B,INPPL1,MLKL,NTRK1,CDK11B,HIPK4,ANKK1,GRK4,ZAP7
0,DDR1,MAPK7,TXK,CDKL2,FLT1,DYRK2,RIOK3,FGFR3,AURKB,SBK1,BMPR1B,BLK,ABL2,JAK3,KIT,TNK2,MINK1,MAP4K1,MAP3K13,DCLK1,EPHA1,INSRR,SIK2,IRAK4,TAOK1,CDK11A,MAP3K19,RIPK4,RIOK1,RIPK3,MAP4K3,RIPK1,EPHA2,FRK,M
AP3K3,SYK,ULK1,CASK,ACVR1B,DMPK,EPHA4,TGFBR1,CSF1R,EPHB4,AURKC,DCLK2,FER,ITK,PRKD3,IRAK3,SRPK3,TAOK3,STK26,MST1R,TEK,NTRK2,COQ8B,NUAK2,DSTYK,FGR,IGF1R,MAP3K15,ACVR1,PIP5K1A,IKBKB,JAK2,MUSK,STK10,TESK1
,MAP3K2,IKBKE,PLK4,SLK,BMP2K,JAK1,LYN,EIF2AK2,SRPK1,RIPK2,LCK,MAP3K7,LTK,SBK3,TYRO3,FYN,SRC,MERTK,ULK3,EPHA3,STK3,AAK1,EPHA8,PTK2,EPHA5,FES,LIMK1,TNK1,BMX,CDK7,PRKD1,IRAK1,ROCK2,TIE1,MAP3K1,TNNI3K,TAO
K2,BTK,NTRK3,PRKAA1,EPHA6,ROCK1,YES1,TBK1,NEK9,EML4,NPM1,NUDT1,CDK5,PRKD2,LRRK2,MARK3,PKN2,FLT4,KDR,CDK2,MAP3K20,FGFR1,TSSK2,PHKG2,CDK1,NEK4,MARK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","Other protein kinase group","AGC protein kinase group","TKL protein kinase group","CAMK pro
tein kinase group","CMGC protein kinase group","Atypical protein kinase group","STE protein kinase STE20 family","STE protein kinase STE7 family","Tyrosine protein kinase Sev family","Tyrosine protein
 kinase JakA family","Other protein kinase AUR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Eph family","AGC protein kinase RSK family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase InsR family","Tyrosine protein kinase EGFR family","TKL protein kinase LISK family","Other protein kinase CAMKK family","Other protein kinase ULK family","Tyrosine protein kin
ase Met family","TKL protein kinase STKR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Abl family","Other protein kinase NKF4 family","Other protein kinase NEK family","CAMK pr
otein kinase CAMK1 family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Trk family","CMGC protein kinase CDK family","CMGC protein kinase DYRK family","TKL protein kinase RIPK family"
,"AGC protein kinase GRK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase DDR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Tec family","CMGC protein kinase C
DKL family","Tyrosine protein kinase VEGFR family","Atypical protein kinase RIO family","Tyrosine protein kinase FGFR family","Other protein kinase NKF1 family","Tyrosine protein kinase Src family","T
yrosine protein kinase Ack family","TKL protein kinase MLK family","CAMK protein kinase DCAMK1 family","TKL protein kinase IRAK family","STE protein kinase STE11 family","AGC protein kinase DMPK famil
y","Tyrosine protein kinase Fer family","CAMK protein kinase PKD family","CMGC protein kinase SRPK family","Tyrosine protein kinase Tie family","Atypical protein kinase ABC1 family","Other protein kin
ase IKK family","Tyrosine protein kinase Musk family","Other protein kinase PLK family","Other protein kinase NAK family","Other protein kinase PEK family","Tyrosine protein kinase Alk family","STE pr
otein kinase MST subfamily","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LIMK subfamily","Other protein kinase Meta subfamily","TKL protein kinase STKR Typ
e 1 subfamily","CAMK protein kinase NIM1 subfamily","CMGC protein kinase PITSLRE subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase ERK5","CMGC pro
tein kinase Dyrk2 subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase MSN subfamily","TKL protein kinase LZK subfamily","CAMK protein kinase QIK subfamily","STE protein kinase TAO 
subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase MEKK2","AGC protein kinase GEK subfamily","STE protein kinase YSK subfamily","Atypical protein kinase ABC1-A subfamily","CAMK pr
otein kinase NuaK subfamily","STE protein kinase ASK","TKL protein kinase STKR1","STE protein kinase SLK subfamily","TKL protein kinase TESK subfamily","Other protein kinase PKR","TKL protein kinase T
AK1 subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase CDK7 subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase HH498 subfamily","CAMK protein kinase AMPK subfamily",Hydrola
se,"TKL protein kinase LRRK family","AGC protein kinase PKN family","CAMK protein kinase TSSK family","CAMK protein kinase PHk family","CMGC protein kinase CDK5 subfamily","CAMK protein kinase MARK su
bfamily","CMGC protein kinase CDC2 subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Inositol phosphate turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","AGC: Containing P
KA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Inositol polyphosphate phosphatases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases","ST
E20 family","TKL: Tyrosine kinase-like","STE7 family","TK: Tyrosine kinase","Other protein kinases","RSK family","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","Dual-specificity tyr
osine-(Y)-phosphorylation regulated kinase (DYRK) family","G protein-coupled receptor kinases (GRKs)","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase-like (CDKL) family","RI
O family","DCAMKL family","STE11 family","CASK family","DMPK family","Protein kinase D (PKD) family","SRPK family","ABC1 family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family
)","MST subfamily","Mixed Lineage Kinase (MLK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","KHS subfamily","p70 subfamily","LIM doma
in kinase (LISK) family","CAMKK family","Unc-51-like kinase (ULK) family","NKF4 family","NIMA (never in mitosis gene a)- related kinase (NEK) family","NIM1 subfamily","TKL-unique family","PITSLRE subf
amily","HIPK subfamily","Receptor interacting protein kinase (RIPK) family","GRK4 subfamily","ERK subfamily","Dyrk2 subfamily","RIO3 subfamily","NKF1 family","Receptor serine/threonine kinase (RSTK) f
amily","MSN subfamily","QIK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","TAO subfamily","STE20 subfamily","RIO1 subfamily","GEK subfamily","YSK subfamily","ABC1-B subfamily","N
uaK subfamily","Other-unique family","IKK family","SLK subfamily","Polo-like kinase (PLK) family","Numb-associated kinase (NAK) family","PEK family","NAK family","CDK7 subfamily","Rho kinase","AMPK su
bfamily","LZK subfamily","Type XVII RTKs: ROS receptors","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RE
T","Type II RTKs: Insulin receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Meta subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family"
,"Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Abl family","Fak family","Type VII RTKs: Neurotrophin receptor/Trk fam
ily","Syk family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) re
ceptor family","Type I receptor serine/threonine kinases","Src family","Ack family","Fer family","Type XII RTKs: TIE family of angiopoietin receptors","Type IX RTKs: MuSK","TESK subfamily","Other PEK 
family kinases","TAK1 subfamily","HH498 subfamily","Protein kinase N (PKN) family","Testis specific kinase (TSSK) family","Phosphorylase kinase (PHK) family","CDK5 subfamily","Leucine-rich repeat kina
se (LRRK) family","MARK subfamily","CDK1 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Gene expression (Transcription)","Developmental Biology","Neuronal System",Disease,"Cell Cycle","Programmed Cell Death","Extracellular matrix organization","Met
abolism of RNA","Cellular responses to external stimuli",Autophagy,"Muscle contraction",Metabolism,"Cell-Cell communication",Hemostasis,"Vesicle-mediated transport","Signaling by Hippo","Innate Immune
 System","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Nervous system development","MTOR signalling","Intracellular signaling by sec
ond messengers","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Regulated Necrosis","Adaptive Immune System","Non-integrin membrane-ECM interactions","rRNA pr
ocessing","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGFB family members","Cellular responses to stress",Macroautophagy,"Signaling by NODAL","Card
iac conduction","Metabolism of lipids",Apoptosis,"MAPK family signaling cascades","ECM proteoglycans","Cell junction organization","Cell surface interactions at the vascular wall","Signaling by Hedgeh
og","Membrane Trafficking","Toll-like Receptor Cascades","Interferon Signaling","Generic Transcription Pathway","Signaling by Insulin receptor","Axon guidance","mTORC1-mediated signalling","PIP3 activ
ates AKT signaling","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by VEGF","Leishmania infection","M Phase","Signaling by Interleukins","RIP
K1-mediated regulated necrosis","Signaling by NTRKs","Mitotic G2-G2/M phases","TCR signaling","Fc epsilon receptor (FCERI) signaling","rRNA processing in the nucleus and cytosol","Signaling by FGFR in
 disease","Signaling by BMP","Signaling by KIT in disease","Cellular Senescence","Selective autophagy","Regulation of signaling by NODAL","Ion homeostasis","Signaling by TGF-beta Receptor Complex in C
ancer","Signaling by SCF-KIT","Sphingolipid metabolism","Apoptotic execution phase","Signaling by MST1","MAPK1/MAPK3 signaling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Pho
spholipid metabolism","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Cell-extracellular matrix interactions","Influenza Infection","HIV Infection","Hedgehog 'on' state","Clathrin-m
ediated endocytosis","Toll Like Receptor 5 (TLR5) Cascade","Interferon alpha/beta signaling","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","EPH-Ephrin signaling","RET sign
aling","Negative regulation of the PI3K/AKT network","G alpha (q) signalling events","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","Parasite i
nfection","Mitotic Prophase","Interleukin-2 family signaling",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Microbial modulation of RIPK1-mediated regulated necrosis","Signaling by NTRK1 (TRKA)"
,"G2/M Transition","G alpha (i) signalling events","Generation of second messenger molecules","FCERI mediated Ca+2 mobilization","VEGF ligand-receptor interactions","Major pathway of rRNA processing i
n the nucleolus and cytosol","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by ROBO receptors","Drug resistance of KIT mutants","Oxid
ative Stress Induced Senescence","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 4 (TLR4) Cascade","PTEN Regulation","Interleukin-1 family signaling","Leishmania parasite growth and survival
",Mitophagy,"Loss of Function of SMAD2/3 in Cancer","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Apoptotic cleavage of cellular proteins","RAF/MAP kinase cascade","IGF1R 
signaling cascade","PI Metabolism","G1 Phase","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Antiviral mechanism by IFN-stimulated genes","NS1 Mediated Effects o
n Host Pathways","Host Interactions of HIV factors","Cargo recognition for clathrin-mediated endocytosis","HIV Life Cycle","Signaling by NTRK3 (TRKC)","MyD88 cascade initiated on plasma membrane","Reg
ulation of IFNA signaling","Regulation of TP53 Activity","IRS-mediated signalling","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signalin
g","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","Post NMDA receptor activation events","Leishmania phagocytosis","Nuclear Envelope Breakdown","Interleukin-2 sign
aling","Interleukin receptor SHC signaling","Signalling to ERKs","Centrosome maturation","Visual phototransduction","VEGF binds to VEGFR leading to receptor dimerization","Signaling by FGFR3 point mut
ants in cancer","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Role of ABL in ROBO-SLIT signaling","Interleukin-15 signaling","Dasatinib-resistant KIT mutants",
"Toll Like Receptor TLR6:TLR2 Cascade","MyD88-independent TLR4 cascade","Regulation of PTEN stability and activity","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite 
infection","Receptor Mediated Mitophagy","Assembly and cell surface presentation of NMDA receptors","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Activation of TRKA receptors","IRS-related events
 triggered by IGF1R","Synthesis of PIPs at the plasma membrane","Cyclin D associated events in G1","ISG15 antiviral mechanism","Inhibition of PKR","The role of Nef in HIV-1 replication and disease pat
hogenesis","CRMPs in Sema3A signaling","Late Phase of HIV Life Cycle","Activated NTRK3 signals through PI3K","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade
","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Activation of AMPK downstream of NMDARs","Sema4D mediated inhibition of cell attachment and migration","FC
GR3A-mediated phagocytosis","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Prolonged ERK activation events","Recruitment of mitotic centrosome proteins and complexes","The phototransduction cascade","FG
FR3 mutant receptor activation","Separation of Sister Chromatids","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","NGF-i
ndependant TRKA activation","Loss of proteins required for interphase microtubule organization from the centrosome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathr
in adapters","Nef and signal transduction","Signalling to RAS","Transcription of the HIV genome","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation",Inactivation,"recovery and reg
ulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1","Activation 
of IRF3/IRF7 mediated by TBK1/IKK epsilon","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","p38MAPK events","HI
V Transcription Elongation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Metabolism of nucl
eotides","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Rho GTPases","Metabolism of carbohydrates","Nucleobase catabolism","Signaling by PTK6","Oncogenic MAPK signaling","RHO GTPase Effect
ors","Glycogen metabolism","Regulation of mitotic cell cycle","Purine catabolism","PTK6 promotes HIF1A stabilization","Signaling by RAS mutants","RHO GTPases activate PKNs","Signaling by FGFR1 in dise
ase","Glycogen breakdown (glycogenolysis)","APC/C-mediated degradation of cell cycle proteins","Phosphate bond hydrolysis by NUDT proteins","Signaling downstream of RAS mutants","VEGFR2 mediated cell 
proliferation","FGFR1 mutant receptor activation","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","Signaling by activated
 point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell
 cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{NUDT1}

> <broad_moa>
{"MTH1 inhibitor"}

> <synonyms>
{F234106,Crizotinib,877399-52-5,877399525,Xalkori,PF-02341066,PF02341066,(R)-crizotinib,(R)crizotinib,PF-2341066,PF2341066,"PF 2341066","Crizotinib (PF-02341066)","Crizotinib (PF02341066)","PF 0234106
6",UNII-53AH36668S,UNII53AH36668S,CHEMBL601719,"Crizotinib (PF-2341066)","Crizotinib (PF2341066)",CHEBI:64310,"877399-52-5 (free base)","877399525 (free base)",53AH36668S,Xalkor,T1661,T6357,S1068,(S)-
crizotinib,crizotinib}

> <pdid>
PD003326

> <targets>
{c-Met,c-MET}

> <classes>
{}

> <pubchem_cids>
{11626560}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5150    0.0000 O   0  0
   -9.1607   -3.8779    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
29135

> <plate>
HYCPK24639

> <well>
N8

> <supplier_cmpd_name>
MSDC 0160

> <ctcr_id>
13192

> <supplier_cmpd_id>
HY-100550

> <smiles>
CCc1cnc(cc1)C(=O)COc1ccc(cc1)CC1C(=O)NC(=O)S1

> <pd_targets>
{MPC2,CYP2C8,MPC1,CYP2C9,PPARG}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Cytochrome P450","Nuclear receptor","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Nuclear hormon
e receptor subfamily 1 group C","Cytochrome P450 2C8","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"SLC superfamily of solute carriers","Cytochrome P450","Nuclear hormone receptors","SLC54 Mitochondrial pyruvate carriers","CYP2 family: drug metabolising subset","1C. 
Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","The citric acid (TCA) cycle and respiratory electron transport","Biological oxidations","RNA Polymerase II Transcription","Pyruvate metabolism and Citric
 Acid (TCA) cycle","Phase I - Functionalization of compounds","Generic Transcription Pathway","Pyruvate metabolism","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2"
,Xenobiotics,"MECP2 regulates transcription factors","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"insulin sensitizer"}

> <synonyms>
{SDC016,Mitoglitazone,146062-49-9,146062499,MSDC-0160,MSDC0160,CAY10415,"5-(4-(2-(5-ethylpyridin-2-yl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(5ethylpyridin2yl)2oxoethoxy)benzyl)thiazolidine
2,4dione","CAY 10415","MSDC 0160","5-(4-(2-(5-Ethylpyridin-2-yl)-2-oxoethoxy)-benzyl)thiazolidine-2,4-dione","5(4(2(5Ethylpyridin2yl)2oxoethoxy)benzyl)thiazolidine2,4dione",U-91325,U91325,CAY-10415,MS
D-9,MSD9,SCH,T2607}

> <pdid>
PD020684

> <targets>
{mTOT,Insulin Receptor,Mitochondrial Metabolism}

> <classes>
{Others,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10429242}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.0853    1.6480    0.0000 C   0  0
    5.1593    0.1499    0.0000 C   0  0
    3.8979   -0.6634    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0354   -0.0004    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    6.4947   -0.5351    0.0000 C   0  0
    7.7561    0.2782    0.0000 C   0  0
    7.6821    1.7763    0.0000 O   0  0
    9.0908   -0.4064    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
  2 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
CCI_2022

> <id>
29136

> <plate>
HYCPK24644

> <well>
G3

> <supplier_cmpd_name>
Abscisic acid

> <ctcr_id>
6933

> <supplier_cmpd_id>
HY-100560

> <smiles>
CC(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)=C\C(O)=O

> <pd_targets>
{TSHR,LANCL2}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Abscisic acid receptor complex","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ABSCISIC ACID","2-trans-abscisic acid","2transabscisic acid","cis-Abscisic acid","cisAbscisic acid",Dormin,"(+)-Abscisin II","(+)Abscisin II","Abscisin II","(+)-cis-Abscisic acid","(+)cisAbscisic ac
id","Abscisic acid, (+)-","Abscisic acid, (+)","(+)-Abscisic acid","(+)Abscisic acid",7773-56-0,7773560,MLS000766141,CHEBI:62426,14375-45-2,14375452,"Dormin (abscission factor)",2-ci,2ci,T3014,NSC1488
32,"NSC 148832","Abscisic acid",ABA}

> <pdid>
PD001347

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5375200}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
29137

> <plate>
HYCPK24636

> <well>
F22

> <supplier_cmpd_name>
Flopropione

> <ctcr_id>
6319

> <supplier_cmpd_id>
HY-100562

> <smiles>
CCC(=O)c1c(O)cc(O)cc1O

> <pd_targets>
{CYP3A4,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{2295-58-1,2295581,"2',4',6'-Trihydroxypropiophenone","2',4',6'Trihydroxypropiophenone",Phloropropiophenone,Cospanon,Phloropropionone,Propiophloroglucine,Flopropion,Argobyl,Chlonarin,Ecapron,Gasstenon
,Labroda,Labrodax,Supanate,Supazlun,1-(2,1(2,4,6-trihydroxyphenyl)propan-1-on,6trihydroxyphenyl)propan1on,T0525,1500629,Flopropione,FLOPROPIONE}

> <pdid>
PD001711

> <targets>
{5-HT Receptor,COMT}

> <classes>
{antispasmodic,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3362}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    5.1887   -6.0105    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0130    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
    0.0133    5.9950    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
 11 21  1  0
 21 22  1  0
 21 23  2  0
 23  8  1  0
M  END
> <name>
CCI_2022

> <id>
29138

> <plate>
HYCPK24642

> <well>
K12

> <supplier_cmpd_name>
SGC2085

> <ctcr_id>
12570

> <supplier_cmpd_id>
HY-100565

> <smiles>
C[C@H](N)C(=O)NCc2ccc(Oc1cc(C)cc(C)c1)c(C)c2

> <pd_targets>
{CARM1,PRMT6}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","TP53 Regulates Transcri
ption of Cell Cycle Genes","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SGC2085,1821908-48-8,1821908488,"SGC2085 free base",SGC-2085,"(S)-2-amino-N-(4-(3,5-dimethylphenoxy)-3-methylbenzyl)propanamide","(S)2aminoN(4(3,5dimethylphenoxy)3methylbenzyl)propanamide","1821908-4
8-8 (free base)","1821908488 (free base)",GTPL9259,CHEMBL4557267,EX-A1451,EXA1451,s8340,AKOS032944956,ZINC237403093,CCG-267605,CCG267605,CS-6152,CS6152,"compound 27 (PMI",T7089}

> <pdid>
PD048245

> <targets>
{Coactivator Associated Arginine Methyltransferase 1 (CARM1),Histone Methyltransferase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{121231417}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -1.3193   -9.7510    0.0000 N   0  0
   -2.6217  -10.4969    0.0000 C   0  0
   -3.9179   -9.7420    0.0000 O   0  0
   -2.6279  -11.9977    0.0000 C   0  0
   -3.9302  -12.7436    0.0000 C   0  0
   -3.9364  -14.2444    0.0000 C   0  0
   -5.1517  -15.1017    0.0000 S   0  0
   -4.6911  -16.5293    0.0000 C   0  0
   -3.1911  -16.5324    0.0000 C   0  0
   -2.7246  -15.1068    0.0000 C   0  0
   -5.5717  -17.7414    0.0000 N   0  3
   -7.0635  -17.5842    0.0000 O   0  5
   -4.9625  -19.1121    0.0000 O   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 16 30  1  0
 30 31  2  0
 31 13  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
CCI_2022

> <id>
29139

> <plate>
HYCPK24644

> <well>
F21

> <supplier_cmpd_name>
Necrosulfonamide

> <ctcr_id>
8265

> <supplier_cmpd_id>
HY-100573

> <smiles>
COc1nccnc1N[S](=O)(=O)c2ccc(NC(=O)/C=C/c3sc(cc3)[N+]([O-])=O)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1360614-48-7,Necrosulfonamid,CHEBI:63770,(Z)-Necrosulfonamide,"Necrosulfonamide (NSA)",CHEMBL3220918,SCHEMBL17509589,SCHEMBL17509590,DTXSID00364437,BCP18373,BCP25934,ZINC1774964,MFCD02370191,s8251,ST
L429797,AKOS002349391,CCG-269351,BS-17282,Q27132789,T6904,20844,Necrosulfonamide,necrosulfonamide}

> <pdid>
PD003384

> <targets>
{Others,"Mixed Lineage Kinase"}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{1566236}

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  1  0            999 V2000
   10.2815   -5.2598    0.0000 Cl  0  0
    6.4919   -3.7562    0.0000 N   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5062    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0187    0.0000 Cl  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
29140

> <plate>
HYCPK24642

> <well>
K8

> <supplier_cmpd_name>
Cl-amidine (hydrochloride)

> <ctcr_id>
15455

> <supplier_cmpd_id>
HY-100574A

> <smiles>
Cl.NC(=O)[C@H](CCCNC(=N)CCl)NC(=O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100574A,"Cl-amidine (hydrochloride)","Cl-amidine (hydrochloride)"}

> <pdid>
PD022138

> <targets>
{Apoptosis,MicroRNA,Protein Arginine Deiminase}

> <classes>
{Apoptosis,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
    8.5188  -12.2439    0.0000 I   0  5
    5.4020  -25.9871    0.0000 C   0  0
    6.0188  -24.6197    0.0000 C   0  0
    5.1434  -23.4007    0.0000 C   0  0
    5.7605  -22.0326    0.0000 C   0  0
    4.8851  -20.8136    0.0000 C   0  0
    5.5023  -19.4455    0.0000 C   0  0
    4.6269  -18.2264    0.0000 C   0  0
    5.2441  -16.8584    0.0000 C   0  0
    4.3686  -15.6393    0.0000 C   0  0
    4.9858  -14.2713    0.0000 C   0  0
    4.1104  -13.0522    0.0000 C   0  0
    4.7276  -11.6841    0.0000 C   0  0
    3.8522  -10.4651    0.0000 C   0  0
    4.4693   -9.0970    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  3
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  2  0
 29 18  1  0
 29 30  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
CCI_2022

> <id>
29141

> <plate>
HYCPK24641

> <well>
N21

> <supplier_cmpd_name>
NH125

> <ctcr_id>
1996

> <supplier_cmpd_id>
HY-100576

> <smiles>
[I-].CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NH125,278603-08-0,278603080,"eEF-2 Kinase Inhibitor, NH125","eEF2 Kinase Inhibitor, NH125","1-Benzyl-3-cetyl-2-methylimidazolium iodide","1Benzyl3cetyl2methylimidazolium iodide","NH 125",nh-125,nh125
,"1-Hexadecyl-2-methyl-3-(phenylmethyl)-1H-imidazolium iodide","1Hexadecyl2methyl3(phenylmethyl)1Himidazolium iodide",MFCD07370143,"3-Benzyl-1-hexadecyl-2-methyl-1H-imidazol-3-ium iodide","3Benzyl1hex
adecyl2methyl1Himidazol3ium iodide",CH,"EMD 324515",3439,324515}

> <pdid>

> <targets>
{"eEF-2 Kinase Inhibitor",NH125,"CaM Kinase III"}

> <classes>
{}

> <pubchem_cids>
{10436839}

$$$$
CCI_2022
  SciTegic11012413012D

 13  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  5
    1.3000    0.7500    0.0000 O   0  3
    3.8007    0.0004    0.0000 C   0  5
    5.1000    0.7500    0.0000 O   0  3
    7.6007    0.0004    0.0000 C   0  5
    8.9000    0.7500    0.0000 O   0  3
   14.0000   -0.7504    0.0000 C   0  0
   12.7000   -0.0004    0.0000 C   0  0
   11.4007   -0.7500    0.0000 O   0  0
   12.7000    1.4996    0.0000 O   0  0
   15.2992   -0.0008    0.0000 N   0  0
   17.8007    0.0004    0.0000 Cl  0  0
   19.0999    0.7500    0.0000 Ru  0  0
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 12 13  1  0
M  CHG  6   1  -1   2   1   3  -1   4   1   5  -1   6   1
M  END
> <name>
CCI_2022

> <id>
29142

> <plate>
HYCPK24643

> <well>
K6

> <supplier_cmpd_name>
CORM-3

> <ctcr_id>
12915

> <supplier_cmpd_id>
HY-100581

> <smiles>
[C-]#[O+].[C-]#[O+].[C-]#[O+].C(C(=O)O)N.Cl[Ru]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CORM3,T6454,CORM-3}

> <pdid>
PD087643

> <targets>
{Others,NF-ºB,NOD-like Receptor (NLR)}

> <classes>
{Others,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{137797059}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
CCI_2022

> <id>
29143

> <plate>
HYCPK24635

> <well>
N10

> <supplier_cmpd_name>
(±)-Equol

> <ctcr_id>
6616

> <supplier_cmpd_id>
HY-100583A

> <smiles>
Oc1ccc(cc1)C2COc3cc(O)ccc3C2

> <pd_targets>
{AR,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recepto
r subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX2","Negative regulation of the PI3K/AKT network","RUNX2 regulates bone development",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates osteoblast dif
ferentiation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{94105-90-5,94105905,3-(4-hydroxyphenyl)chroman-7-ol,3(4hydroxyphenyl)chroman7ol,Equol,(+/-)-Equol,(+/)Equol,"(R,S)-Equol","(R,S)Equol","7,4'-Homoisoflavane","7,4'Homoisoflavane","Equol (racemic)","4'
,7-Dihydroxyisoflavane","4',7Dihydroxyisoflavane",Rac-Equol,RacEquol,"4',7-Isoflavandiol","4',7Isoflavandiol","2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-","2H1Benzopyran7ol, 3,4dihydro3(4h
ydroxyphenyl)",(RS)-Equol,(RS)Equol,"( inver",T6491,T4000,S2450,(±)-Equol}

> <pdid>
PD010715

> <targets>
{Estrogen/progestogen Receptor,Drug Metabolite,Estrogen Receptor/ERR}

> <classes>
{Endocrinology & Hormones,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{382975}

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 Cl  0  0
   -1.3102   -9.7511    0.0000 N   0  3
   -2.6103  -10.4993    0.0000 O   0  0
   -0.0124  -10.5034    0.0000 O   0  5
   -2.5981    1.5000    0.0000 Cl  0  0
    8.9990   -4.5017    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
  8 24  1  0
M  CHG  2  21   1  23  -1
M  END
> <name>
CCI_2022

> <id>
29144

> <plate>
HYCPK24645

> <well>
O17

> <supplier_cmpd_name>
HJC0152 hydrochloride

> <ctcr_id>
11559

> <supplier_cmpd_id>
HY-100602

> <smiles>
NCCOc1ccc(cc1C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HJC0152 hydrochloride",HJC0152,1420290-99-8,1420290998,"2-(2-Aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide HCl","2(2Aminoethoxy)5chloroN(2chloro4nitrophenyl)benzamide HCl",C15H14Cl3N3O4,
CHEMBL2326734,AOB4098,SYN5141,EX-A2899,EXA2899,s8561,CCG-268727,CCG268727,CS-8171,CS8171,AS-16505,AS16505,HY-100602,HY100602,A16806,T4234}

> <pdid>
PD057857

> <targets>
{STAT3,Apoptosis,STAT}

> <classes>
{JAK/STAT signaling,Stem Cells,Apoptosis,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{71719978}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21  6  1  0
M  END
> <name>
CCI_2022

> <id>
29145

> <plate>
HYCPK24639

> <well>
D18

> <supplier_cmpd_name>
4-P-PDOT

> <ctcr_id>
14979

> <supplier_cmpd_id>
HY-100609

> <smiles>
CCC(=O)NC1CC(c2ccccc2)c3ccccc3C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100609,4-P-PDOT,4-P-PDOT}

> <pdid>
PD017778

> <targets>
{Melatonin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6581    2.9476    0.0000 O   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.2139   -2.5206    0.0000 C   0  0
   -9.6404   -2.0571    0.0000 C   0  0
   -9.6405   -0.5571    0.0000 C   0  0
   -8.2139   -0.0936    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 20  1  0
M  END
> <name>
CCI_2022

> <id>
29146

> <plate>
HYCPK24644

> <well>
O3

> <supplier_cmpd_name>
CaCCinh-A01

> <ctcr_id>
13526

> <supplier_cmpd_id>
HY-100611

> <smiles>
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)O)NC(=O)C3=CC=CO3

> <pd_targets>
{ANO1}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Chloride channel","Calcium-activated chloride channel"}

> <pathway_chembl>
{"Ion channels","Other ion channels","Chloride channels","Calcium activated chloride channel"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels"}

> <broad_targets>
{CLCA1}

> <broad_moa>
{"calcium-activated chloride channel inhibitor"}

> <synonyms>
{ACCINHA0,CaCCinh-A01,CaCCinhA01,407587-33-1,407587331,cacc(inh)-a01,cacc(inh)a01,Oprea1_210400,Oprea1210400,Oprea1-210400,"Oprea1 210400",SCHEMBL918152,CHEMBL4104747,AOB1133,SYN5031,BCP26187,EX-A2900
,EXA2900,AKOS003606331,"CaCC(inh)-A01, TMEM16 Blocker I","CaCC(inh)A01, TMEM16 Blocker I",CS-7956,CS7956,MCULE-8696826693,MCULE8696826693,AC-32936,AC32936,AS-16397,AS16397,HY-100611,HY100611,AK0079294
6,EU-0045144,EU0045144,SR-010,SR010,T4330}

> <pdid>
PD038243

> <targets>
{TMEM16A,CaCC,Chloride Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2898877}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.1517    0.8676    0.0000 N   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
   -7.9382    2.9695    0.0000 S   0  0
  -11.6479    1.8254    0.0000 C   0  0
  -12.3562    0.5089    0.0000 C   0  0
  -13.8556    0.4648    0.0000 C   0  0
  -14.6435    1.7412    0.0000 C   0  0
  -16.1438    1.7001    0.0000 O   0  0
  -16.9298    2.9777    0.0000 C   0  0
  -13.9320    3.0617    0.0000 C   0  0
  -12.4327    3.1058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
M  END
> <name>
CCI_2022

> <id>
29147

> <plate>
HYCPK24644

> <well>
A3

> <supplier_cmpd_name>
T16Ainh-A01

> <ctcr_id>
15624

> <supplier_cmpd_id>
HY-100612

> <smiles>
CCC1=C(C)N=C(NC1=O)SCC(=O)Nc2nc(cs2)c3ccc(OC)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100612,T16Ainh-A01,T16Ainh-A01}

> <pdid>

> <targets>
{Chloride Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 O   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
M  END
> <name>
CCI_2022

> <id>
29148

> <plate>
HYCPK24642

> <well>
D14

> <supplier_cmpd_name>
Hispidin

> <ctcr_id>
15387

> <supplier_cmpd_id>
HY-100618

> <smiles>
OC1=CC(=O)OC(=C1)\C=C\c2ccc(O)c(O)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100618,Hispidin,Hispidin}

> <pdid>
PD015275

> <targets>
{Endogenous Metabolite,PKC}

> <classes>
{Epigenetics,Metabolic Enzyme/Protease,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.5978   -1.5030    0.0000 C   0  0
    3.2345   -0.2716    0.0000 C   0  0
    3.9823   -1.5719    0.0000 C   0  0
    2.5955   -3.0038    0.0000 C   0  0
    3.8930   -3.7566    0.0000 O   0  0
    1.2951   -3.7514    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.8496    3.1193    0.0000 O   0  0
   -8.8568    4.2308    0.0000 N   0  0
   -8.1110    5.5322    0.0000 C   0  0
   -8.7254    6.9006    0.0000 C   0  0
   -6.6428    5.2250    0.0000 C   0  0
   -5.5228    6.2202    0.0000 N   0  0
   -4.0983    5.7479    0.0000 C   0  0
   -3.7956    4.2787    0.0000 O   0  0
   -2.9763    6.7447    0.0000 O   0  0
   -1.5517    6.2724    0.0000 C   0  0  2  0  0  0
   -1.2491    4.8033    0.0000 C   0  0
   -0.4298    7.2693    0.0000 C   0  0
    0.9947    6.7993    0.0000 C   0  0
    2.1140    7.7979    0.0000 C   0  0
    1.8088    9.2665    0.0000 C   0  0
    0.3844    9.7366    0.0000 C   0  0
   -0.7349    8.7380    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 15  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 14 33  1  0
 33 34  2  0
 34 11  1  0
 10 35  1  0
 35 36  2  0
 36  7  1  0
M  END
> <name>
CCI_2022

> <id>
29149

> <plate>
HYCPK24639

> <well>
D15

> <supplier_cmpd_name>
BMS-986020

> <ctcr_id>
11826

> <supplier_cmpd_id>
HY-100619

> <smiles>
C1(CC1)(C(=O)O)c1ccc(c2ccc(c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1

> <pd_targets>
{LPAR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (LPA) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{LPAR1}

> <broad_moa>
{"lysophosphatidic acid receptor antagonist"}

> <synonyms>
{MS98602,BMS-986020,BMS986020,1257213-50-5,1257213505,"AP-3152 free acid","AP3152 free acid",UNII-38CTP01B4L,UNII38CTP01B4L,38CTP01B4L,AM152,SCHEMBL344742,GTPL9498,CHEMBL4297270,EX-A866,EXA866,BCP1910
7,MFCD30489743,ZINC113624125,CS-5844,CS5844,DB14948,SB19185,AS-35060,AS35060,HY-100619,HY100619,J-690107,J690107,"BMS 986020;BMS986020; AP-3152 fre","BMS 986020;BMS986020; AP3152 fre",T4016}

> <pdid>
PD056925

> <targets>
{LPA1,LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{49792850}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.7044    2.3130    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    4.1964    1.5037    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
29150

> <plate>
HYCPK24642

> <well>
I8

> <supplier_cmpd_name>
BVT948

> <ctcr_id>
15433

> <supplier_cmpd_id>
HY-100625

> <smiles>
CC1(C)C(=O)N=C2C1=C(O)C(=O)c3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100625,BVT948,BVT948}

> <pdid>
PD018152

> <targets>
{Cytochrome P450,Histone Methyltransferase,Phosphatase}

> <classes>
{Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.1377    1.5840    0.0000 O   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.6428    5.2250    0.0000 N   0  0
   -8.1110    5.5322    0.0000 N   0  0
   -8.8568    4.2308    0.0000 C   0  0
  -10.3464    4.0695    0.0000 C   0  0
  -11.2327    5.2796    0.0000 F   0  0
  -10.9517    2.6970    0.0000 F   0  0
  -11.8376    3.9072    0.0000 F   0  0
   -7.8496    3.1193    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.6819    1.0557    0.0000 N   0  0
    5.9880    2.5249    0.0000 C   0  0
    7.4124    2.9951    0.0000 C   0  0
    6.2932    3.9936    0.0000 C   0  0
    4.8689    3.5238    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 16  1  0
 15 25  1  0
 25 26  2  0
 26 12  1  0
 11 27  1  0
 27 28  1  0
 28  8  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
29151

> <plate>
HYCPK24633

> <well>
M19

> <supplier_cmpd_name>
WNK463

> <ctcr_id>
12649

> <supplier_cmpd_id>
HY-100626

> <smiles>
O=C(c1cncn1C1CCN(c2ncc(c3nnc(C(F)(F)F)o3)cc2)CC1)NC(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WNK463,2012607-27-9,2012607279,WNK-463,SCHEMBL20558708,BCP29014,EX-A2547,EXA2547,s8358,ZINC575623808,CCG-269378,CCG269378,CS-5921,CS5921,AK685668,AS-55874,AS55874,HY-100626,HY100626,J3.591.084K,Q2745
5714,CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cn1)-c1nnc(o1)C(F)(F)F,CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cn1)c1nnc(o1)C(F)(F)F,"NVP-WNK463; NVP-WNK 463; NVP-WNK-463","NVPWNK463; NVPWNK 463; NVPWNK463",T7
017}

> <pdid>
PD064971

> <targets>
{"Serine/threonin kinase",WNK,"Ser/Thr Protease"}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{121487936}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
    1.2626   -9.7489    0.0000 C   0  0
   -0.0416  -10.4898    0.0000 C   0  0
   -1.3354   -9.7309    0.0000 C   0  0
   -1.3250   -8.2309    0.0000 C   0  0
   -0.0209   -7.4899    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1973    2.9959    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0042    5.9990    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    7.6980   -2.2452    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 16  1  0
M  END
> <name>
CCI_2022

> <id>
29152

> <plate>
HYCPK24644

> <well>
B22

> <supplier_cmpd_name>
APS-2-79

> <ctcr_id>
12365

> <supplier_cmpd_id>
HY-100627

> <smiles>
Cc1cc(Oc2ccccc2)ccc1Nc1c2cc(OC)c(OC)cc2ncn1.Cl

> <pd_targets>
{KSR2}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Oncogenic MAPK signaling","Signaling by RAS mutants","Signaling downstream of RAS mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PS27,2002381-31-7,2002381317,"APS-2-79 hydrochloride","APS279 hydrochloride","APS-2-79 HCl","APS279 HCl","APS-2-79 (hydrochloride)","APS279 (hydrochloride)","6,7-dimethoxy-N-(2-methyl-4-phenoxyphenyl
)quinazolin-4-amine hydrochloride","6,7dimethoxyN(2methyl4phenoxyphenyl)quinazolin4amine hydrochloride",SCHEMBL18153640,BCP23567,EX-A2469,EXA2469,s8355,CCG-268926,CCG268926,CS-6151,CS6151,HY-1006,HY10
06,T6760,APS-2-79}

> <pdid>
PD063742

> <targets>
{MEK,KSR2}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{122177134}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    7.7947   -3.0293    0.0000 C   0  0
    6.4915   -3.7721    0.0000 N   0  0
    5.1954   -3.0153    0.0000 C   0  0
    5.2033   -1.5153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 16 28  2  0
 28 12  1  0
M  END
> <name>
CCI_2022

> <id>
29153

> <plate>
HYCPK24639

> <well>
K14

> <supplier_cmpd_name>
Axitinib

> <ctcr_id>
4551

> <supplier_cmpd_id>
HY-10065

> <smiles>
CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4ccccn4)c2

> <pd_targets>
{MARK2,MAP3K20,CDK2,FLT1,PDPK1,DCLK1,ALK,AXL,LCK,SRPK1,TYK2,PKN2,STK3,TBK1,CSNK2A1,PDGFRA,CAMK2D,NTRK2,MAP4K5,RET,PRKAA1,PDGFRB,IRAK1,PAK4,MAP4K2,TSSK1B,IKBKE,BRSK1,RPS6KA3,MAP4K4,MET,KIT,AURKA,BLK,MK
NK2,SLK,PLK4,PHKG2,LYN,FGFR1,CSF1R,MAPK14,LIMK1,ABL1,FLT4,FGFR3,MST1R,CAMK2G,RPS6KB1,LRRK2,ROCK2,KDR,AURKB,MARK3,MINK1,GAK,MAP3K4,FLT3,HUNK,AAK1,TNIK,GRK4,BMPR1B,DDR2,MAPK8,JAK3,EGFR,STK4,RIPK1,NUAK2,
YES1,TESK1,SRPK3,MAP3K9,ACVR2B,ULK2,BMP2K,MAP3K19,ANKK1,MYLK3,CAMKK2,RIPK2,EIF2AK2,MAP4K3,STK16,DDR1,CDKL2,AURKC,CSNK2A2,TIE1,CDK16,RIPK4,FGFR2,CDC42BPB,ABL2,JAK2,MYO3A,SIK1,RIOK3,MAP2K1,TTK,MAPK10,RO
S1,TNK1,MAP4K1,MAP2K2,RIOK1,MYLK2,MERTK,ULK3,TXK,MAP3K12,MAP2K5,STK10,MAP3K3,FGR,CSK,CAMKK1,EPHB6,NTRK1,TEK,ITK,TNK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","TKL protein kinase group","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","STE prot
ein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase CAMK1 family","TKL protein kinase MLK family","CMGC protein kinase CDK family","Tyrosine protein kin
ase VEGFR family","AGC protein kinase PDK1 subfamily","CAMK protein kinase DCAMK1 family","TKL protein kinase STKR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Src family","CM
GC protein kinase SRPK family","Tyrosine protein kinase JakA family","AGC protein kinase PKN family","STE protein kinase STE20 family","Other protein kinase IKK family","Other protein kinase CK2 famil
y","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ret family","TKL protein kinase IRAK family","CAMK protein ki
nase TSSK family","AGC protein kinase RSK family","Tyrosine protein kinase Met family","Other protein kinase AUR family","CAMK protein kinase MAPKAPK family","Other protein kinase PLK family","CAMK pr
otein kinase PHk family","Tyrosine protein kinase FGFR family","CMGC protein kinase MAPK family","TKL protein kinase LISK family","Tyrosine protein kinase Abl family","TKL protein kinase LRRK family",
"AGC protein kinase DMPK family","Other protein kinase NAK family","STE protein kinase STE11 family","AGC protein kinase GRK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase EGFR 
family","TKL protein kinase RIPK family","Other protein kinase ULK family","CAMK protein kinase MLCK family","Other protein kinase CAMKK family","Other protein kinase PEK family","CMGC protein kinase 
CDKL family","Tyrosine protein kinase Tie family","Atypical protein kinase RIO family","STE protein kinase STE7 family","Other protein kinase TTK family","Tyrosine protein kinase Sev family","Tyrosine
 protein kinase Ack family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Csk family","CAMK protein kinase MARK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase CDC2 
subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MST subfamily","STE protein kinase KHS subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase PAKB subfamily","CA
MK protein kinase BRSK subfamily","AGC protein kinase RSK subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","STE protein kinase SLK subfamily","CMGC protein kinase p38 
subfamily","TKL protein kinase LIMK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase JNK subfamily","CAMK prote
in kinase NuaK subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase Meta subfamily","Other protein kinase PKR","CMGC protein kinase TAIRE sub
family","AGC protein kinase GEK subfamily","STE protein kinase NinaC subfamily","CAMK protein kinase QIK subfamily","Atypical protein kinase RIO3 subfamily","Atypical protein kinase RIO1 subfamily","S
TE protein kinase MEKK2"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","TK
: Tyrosine kinase","PDK1 family","DCAMKL family","SRPK family","Protein kinase N (PKN) family","STE20 family","Other protein kinases","CAMK2 family","Testis specific kinase (TSSK) family","RSK family"
,"MAPK-Activated Protein Kinase (MAPKAPK) family","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","STE11 family","G protein-coupled receptor kinases
 (GRKs)","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent kinase-like (CDKL) family","RIO family","STE7 family","MARK subfamily","Mixed Lineage Kinase (MLK) family","CDK1 subfamily","Recept
or tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","MST subfamily","IKK family","Casein kinase 2 (CK2) family","KHS subfamily","AMPK subfamily","Interleukin-1 receptor-associated kina
se (IRAK) family","PAKB subfamily","BRSK subfamily","RSK subfamily","MSN subfamily","Aurora kinase (Aur) family","MKN subfamily","SLK subfamily","Polo-like kinase (PLK) family","p38 subfamily","LIM do
main kinase (LISK) family","p70 subfamily","Leucine-rich repeat kinase (LRRK) family","Rho kinase","Numb-associated kinase (NAK) family","HUNK subfamily","NAK family","GRK4 subfamily","Receptor serine
/threonine kinase (RSTK) family","JNK subfamily","Receptor interacting protein kinase (RIPK) family","NuaK subfamily","Unc-51-like kinase (ULK) family","STE20 subfamily","CAMKK family","PEK family","T
AIRE subfamily","GEK subfamily","NinaC subfamily","QIK subfamily","RIO3 subfamily","TTK family","RIO1 subfamily","MLK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor famil
y","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type V RTKs: FGF (fibroblast growth fa
ctor) receptor family","LIMK subfamily","Abl family","Type I receptor serine/threonine kinases","Type XVI RTKs: DDR (collagen receptor) family","Type I RTKs: ErbB (epidermal growth factor) receptor fa
mily","TESK subfamily","Type II receptor serine/threonine kinases","Meta subfamily","Other PEK family kinases","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS receptors","Ac
k family","Tec family","LZK subfamily","Csk family","Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"Immune System","Neuronal System","Developmental Biology","Cellular responses to external stimuli","Cell Cycle",Metabolism,"Vesicle-med
iated transport","Extracellular matrix organization","Cell-Cell communication","Circadian Clock","Metabolism of RNA",Hemostasis,"RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinase
s","Infectious disease","Cytokine Signaling in Immune system","Signaling by Rho GTPases","Signaling by Hippo","Innate Immune System","Diseases of signal transduction by growth factor receptors and sec
ond messengers","Transmission across Chemical Synapses","Nervous system development","Intracellular signaling by second messengers","Cellular responses to stress",Mitotic,"Metabolism of carbohydrates"
,"MTOR signalling","Signaling by Non-Receptor Tyrosine Kinases","Membrane Trafficking","Signaling by GPCR","Signaling by TGFB family members","Non-integrin membrane-ECM interactions","Cell junction or
ganization","Signaling by NODAL","rRNA processing","Cell surface interactions at the vascular wall","Signaling by Hedgehog","MAPK family signaling cascades","Adaptive Immune System","Generic Transcrip
tion Pathway","Signaling by VEGF","HIV Infection","Interferon Signaling","RHO GTPase Effectors","Toll-like Receptor Cascades","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynapt
ic signal transmission","Signaling by NTRKs","Axon guidance","PIP3 activates AKT signaling","Cellular Senescence","Signaling by KIT in disease","Mitotic G2-G2/M phases","Glycogen metabolism","Leishman
ia infection","Signaling by FGFR in disease","Signaling by MST1","mTORC1-mediated signalling","Signaling by PTK6","M Phase","Oncogenic MAPK signaling","trans-Golgi Network Vesicle Budding","Signaling 
by Insulin receptor","Clathrin-mediated endocytosis","GPCR downstream signalling","Signaling by BMP","Signaling by Interleukins","Cell-extracellular matrix interactions","Regulation of signaling by NO
DAL","Influenza Infection","Mitotic G1 phase and G1/S transition","rRNA processing in the nucleus and cytosol","Hedgehog 'on' state","Fc epsilon receptor (FCERI) signaling","Neutrophil degranulation",
"MAPK1/MAPK3 signaling","TCR signaling","Transcriptional Regulation by TP53","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Host Interactions of HIV factors","Interferon alpha/beta signal
ing","RHO GTPases activate PKNs","Toll Like Receptor 4 (TLR4) Cascade","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Signaling by NTRK1 (TRKA)","RET signal
ing","Negative regulation of the PI3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Signaling by ROBO receptors","Oxidative Stress Induced Senescence","Semaphorin interactions","Drug resistance 
of KIT mutants","Transcriptional regulation by RUNX1","G2/M Transition","Glycogen breakdown (glycogenolysis)","Leishmania parasite growth and survival","Signaling by FGFR1 in disease","Transcriptional
 Regulation by VENTX","Parasite infection","Signaling by FGFR3 in disease","PTK6 promotes HIF1A stabilization","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","Golgi Associated Vesicle Bio
genesis","Insulin receptor signalling cascade","Cargo recognition for clathrin-mediated endocytosis","G alpha (i) signalling events","Interleukin-2 family signaling","G alpha (q) signalling events","R
egulation of cytoskeletal remodeling and cell spreading by IPP complex components","NS1 Mediated Effects on Host Pathways","Signaling by FGFR2 in disease","G1 Phase","Major pathway of rRNA processing 
in the nucleolus and cytosol","FCERI mediated Ca+2 mobilization","Interleukin-1 family signaling","EPH-Ephrin signaling","RAF/MAP kinase cascade","Generation of second messenger molecules","Regulation
 of TP53 Activity","VEGF binds to VEGFR leading to receptor dimerization","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of IFNA signaling","MyD88-independent TLR4 cascade
","Imatinib-resistant PDGFR mutants","Post NMDA receptor activation events","Activation of TRKA receptors",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane"
,"Activation of RAC1","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Centrosome maturation","Anti-inflammatory r
esponse favouring Leishmania parasite infection","FGFR1 mutant receptor activation","Leishmania phagocytosis","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Mitotic
 Anaphase","Signaling downstream of RAS mutants","IRS-mediated signalling","Visual phototransduction","Interleukin-15 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Inhibition of PKR",
"FGFR2 mutant receptor activation","Role of ABL in ROBO-SLIT signaling","Cyclin D associated events in G1","Signalling to ERKs","Signalling to ERK5","Interleukin-1 signaling","EPHB-mediated forward si
gnaling","Regulation of TP53 Expression and Degradation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","Regula
tion of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","NGF-independant TRKA activation","MAP kinase activation","Sema4D medi
ated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","FCGR3A-mediated IL10 synthesis","Signaling by activated point
 mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","FCGR3A-mediated phagocytosis","FGFR3 mutant receptor activation","Separation of Sister Chromatids","PI3K Cascade","The phot
otransduction cascade","EGFR Transactivation by Gastrin","Activation of AMPK downstream of NMDARs","Activated point mutants of FGFR2","Prolonged ERK activation events","Activation of RAC1 downstream o
f NMDARs","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Ras activation upon Ca2+ influx through NMDA receptor","activated 
TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Signaling by activated point mutants of FGFR3",Inactivation,"recovery 
and regulation of the phototransduction cascade","IKK complex recruitment mediated by RIP1","Frs2-mediated activation","ARMS-mediated activation","CREB phosphorylation","Activation of the AP-1 family 
of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-methyl-2-((3-(2-(2-pyridinyl)ethenyl)-1H-indazol-6-yl)thio)benzamide,Nmethyl2((3(2(2pyridinyl)ethenyl)1Hindazol6yl)thio)benzamide,Kinome_3641,Kinome3641,Kinome-3641,"Kinome 3641","Axitinib-(13C,d3)
","Axitinib(13C,d3)",CHEMBL1988437,HMS3244B04,HMS3244B08,HMS3244B12,HMS3654I03,HMS3674G15,1261432-00-1,1261432001,ANW-61822,ANW61822,AKOS030228495,NCGC00241108-03,NCGC0024110803,AK106979,FT-0659483,FT
0659483,Q,T1452,S1005,Axitinib,AXITINIB}

> <pdid>
PD003216

> <targets>
{VEGFR-PDGFR,KIT,VEGFR1/2/3,PDGFR}

> <classes>
{}

> <pubchem_cids>
{3086685}

$$$$
CCI_2022
  SciTegic11012413012D

 49 54  0  0  1  0            999 V2000
   11.6443  -12.7813    0.0000 N   0  0
   12.9483  -12.0399    0.0000 C   0  0
   14.2424  -12.7985    0.0000 O   0  0
   12.9583  -10.5400    0.0000 C   0  0  2  0  0  0
   11.6643   -9.7813    0.0000 N   0  0
   10.3603  -10.5228    0.0000 C   0  0
   10.3503  -12.0227    0.0000 C   0  0
   11.6712   -8.2805    0.0000 C   0  0
   10.3753   -7.5233    0.0000 C   0  0
   10.3822   -6.0225    0.0000 O   0  0
    9.0864   -5.2653    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.4884   -5.2570    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 O   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   14.2623   -9.7986    0.0000 C   0  0
   11.6344  -14.2813    0.0000 C   0  0
   20.6607   -6.3893    0.0000 C   0  0
   20.6607   -4.8892    0.0000 C   0  0
   19.3617   -4.1393    0.0000 C   0  0
   18.0626   -4.8893    0.0000 C   0  0
   18.0626   -6.3893    0.0000 C   0  0
   19.3617   -7.1393    0.0000 C   0  0
   16.7636   -4.1393    0.0000 O   0  0
   21.9597   -4.1392    0.0000 C   0  0
   23.2588   -4.8892    0.0000 C   0  0
   23.2588   -6.3892    0.0000 C   0  0
   21.9597   -7.1392    0.0000 C   0  0
   24.5570   -7.1423    0.0000 C   0  0
   24.5549   -8.6423    0.0000 O   0  0
   25.8573   -6.3946    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  2  0
 29 32  1  0
 32 33  1  0
  4 34  1  6
  1 35  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 37 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 36  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
M  END
> <name>
CCI_2022

> <id>
29154

> <plate>
HYCPK24642

> <well>
G10

> <supplier_cmpd_name>
AZD5153 (6-Hydroxy-2-naphthoic acid)

> <ctcr_id>
12489

> <supplier_cmpd_id>
HY-100653A

> <smiles>
N1(C(=O)[C@H](N(CC1)CCOc1ccc(cc1)C1CCN(CC1)c1ccc2n(n1)c(nn2)OC)C)C.c12c(cc(cc1)O)ccc(c2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{86991240,1869912-40-2,1869912402,"AZD5153 6-Hydroxy-2-naphthoic acid","AZD5153 6Hydroxy2naphthoic acid","AZD-5153 HNT salt","AZD5153 HNT salt",UNII-78VBM99SEV,UNII78VBM99SEV,"AZD-5153 6-hydroxy-2-nap
hthoic acid","AZD5153 6hydroxy2naphthoic acid",78VBM99SEV,"AZD5153 (6-Hydroxy-2-naphthoic acid)","AZD5153 (6Hydroxy2naphthoic acid)","1869912-40-2 (HNT salt)","1869912402 (HNT salt)",SCHEMBL17477281,B
CP20066,EX-A2548,EXA2548,s8344,CC,T3504}

> <pdid>
PD063497

> <targets>
{BD1-BRD4,FL-BRD4,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{118693658}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.4978   -0.7514    0.0000 O   0  0
    5.1986   -1.5012    0.0000 P   0  0
    5.1990   -0.5012    0.0000 O   0  0
    6.4977   -2.2512    0.0000 O   0  0
    3.8984   -2.2507    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5992    0.0005    0.0000 C   0  0
    3.8987    0.7513    0.0000 N   0  0
    4.0392    2.2319    0.0000 C   0  0
    5.5069    2.5412    0.0000 N   0  0
    6.2547    1.2409    0.0000 C   0  0
    5.2490    0.1279    0.0000 N   0  0
    1.2992   -2.2512    0.0000 C   0  0
    1.2987   -3.7520    0.0000 N   0  0
    0.0867   -4.6140    0.0000 C   0  0
    0.5527   -6.0397    0.0000 N   0  0
    2.0527   -6.0371    0.0000 C   0  0
    2.5138   -4.6097    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
29155

> <plate>
HYCPK24636

> <well>
M3

> <supplier_cmpd_name>
Fosfluconazole

> <ctcr_id>
13697

> <supplier_cmpd_id>
HY-100666

> <smiles>
OP(O)(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{CAS-194798-83-9,CAS194798839,"CAS 194798 83 9",A13990,D01429,Fosfluconazole,194798-83-9,194798839,"194798 83 9",UNII-3JIJ299EWH,UNII3JIJ299EWH,"UNII 3JIJ299EWH",3JIJ299EWH,"UK-292,663","UK292,663","U
K 292,663",CHEBI:31634,NCGC00182029-01,NCGC0018202901,NC,T5328}

> <pdid>
PD014168

> <targets>
{Antifungal,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{214356}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
   -1.9582  -11.8288    0.0000 C   0  0
   -1.4857  -10.4051    0.0000 C   0  0
   -0.0159  -10.1014    0.0000 O   0  0
    0.4569   -8.6770    0.0000 C   0  0
   -0.5401   -7.5563    0.0000 O   0  0
    1.9240   -8.3737    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0260   -7.1602    0.0000 N   0  0
    4.3378   -8.6275    0.0000 N   0  0
    3.0387   -9.3774    0.0000 C   0  0
    5.0235   -6.0390    0.0000 C   0  0
    4.6665   -4.5875    0.0000 C   0  0
    5.7494   -3.5496    0.0000 C   0  0
    7.1897   -3.9685    0.0000 C   0  0
    7.5471   -5.4253    0.0000 C   0  0
    6.4642   -6.4632    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
    2.5988    1.5004    0.0000 C   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
    3.8983    0.7513    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 20  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 23 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
29156

> <plate>
HYCPK24641

> <well>
J13

> <supplier_cmpd_name>
Mycro 3

> <ctcr_id>
11939

> <supplier_cmpd_id>
HY-100669

> <smiles>
CCOC(=O)c1c(n(nc1)c1ccccc1)NC(=O)c1nn2c(cc(nc2c1)c1ccco1)C(F)(F)Cl

> <pd_targets>
{MAX,MYC}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1","Transcription of E2F targets under negative control by DREAM complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YCRO,Mycro3,"Mycro 3",Mycro-3,944547-46-0,944547460,"Mycro3; Mycro 3",C24H17ClF2N6O4,CHEMBL3222135,SCHEMBL14725138,AOB6220,SYN5206,ZINC719155,BCP32791,STK679353,AKOS001742879,CS-7586,CS7586,MCULE-440
7207713,MCULE4407207713,NCGC00402295-03,NCGC0040229503,AS-16565,AS16565,ST077824,HY-100669,HY100669,T4367}

> <pdid>
PD087520

> <targets>
{c-Myc,Autophagy}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Autophagy}

> <pubchem_cids>
{1045147}

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1887   -6.0105    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4988    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
29157

> <plate>
HYCPK24639

> <well>
B17

> <supplier_cmpd_name>
LM22A-4

> <ctcr_id>
14954

> <supplier_cmpd_id>
HY-100673

> <smiles>
OCCNC(=O)c1cc(cc(c1)C(=O)NCCO)C(=O)NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100673,LM22A-4,LM22A-4}

> <pdid>
PD038317

> <targets>
{Trk Receptor}

> <classes>
{Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -5.2091   10.4996    0.0000 Cl  0  0
   -2.6110   10.4997    0.0000 N   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -0.0129   10.4998    0.0000 Cl  0  0
   -1.3119    8.2497    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8805   -1.4410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
  6 20  2  0
 20 21  1  0
 21 22  2  0
 22  4  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29158

> <plate>
HYCPK24639

> <well>
D21

> <supplier_cmpd_name>
JTE-013

> <ctcr_id>
14981

> <supplier_cmpd_id>
HY-100675

> <smiles>
CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc3c1c(C)nn3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100675,JTE-013,JTE-013}

> <pdid>
PD016535

> <targets>
{Apoptosis,LPL Receptor}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8794    1.4442    0.0000 C   0  0
    4.3452    0.0184    0.0000 O   0  0
    4.8823    2.5608    0.0000 O   0  0
    6.3509    2.2516    0.0000 C   0  0
    7.3532    3.3675    0.0000 C   0  0
    7.8186    1.9418    0.0000 C   0  0
    6.8167    0.8257    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  2  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  2 22  1  0
M  END
> <name>
CCI_2022

> <id>
29159

> <plate>
HYCPK24641

> <well>
J22

> <supplier_cmpd_name>
U93631

> <ctcr_id>
12449

> <supplier_cmpd_id>
HY-100686

> <smiles>
CC1(c2c(ncn2c2ccccc2N1)C(=O)OC(C)(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{152273-12-6,152273126,"U 93631",U93631,U-93631,"tert-butyl 4,4-dimethyl-5H-imidazo(1,5-a)quinoxaline-3-carboxylate","tertbutyl 4,4dimethyl5Himidazo(1,5a)quinoxaline3carboxylate",SCHEMBL16297000,DTXSI
D90164988,BCP18743,EX-A1160,EXA1160,"4-Dimethyl-3-t-butylcarboxyl-4,5-dihydro(1,5-a)imidazoquinoxaline","4Dimethyl3tbutylcarboxyl4,5dihydro(1,5a)imidazoquinoxaline",MFCD10566712,ZINC13208962,T3644}

> <pdid>
PD070661

> <targets>
{GABA,GABA Receptor}

> <classes>
{Membrane transporter/Ion channel,Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{197626}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   15.5921   -5.9907    0.0000 F   0  0
   14.2946   -5.2380    0.0000 C   0  0
   12.9943   -5.9858    0.0000 F   0  0
   14.2918   -6.7380    0.0000 F   0  0
   14.2967   -3.7372    0.0000 O   0  0
   12.9985   -2.9841    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 O   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
29160

> <plate>
HYCPK24633

> <well>
E21

> <supplier_cmpd_name>
ML390

> <ctcr_id>
13932

> <supplier_cmpd_id>
HY-100688

> <smiles>
FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100688,ML390,ML390}

> <pdid>
PD015806

> <targets>
{Dihydroorotate Dehydrogenase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.8570   -1.2946    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1875   -2.6385    0.0000 S   0  0
    2.1832   -3.7527    0.0000 O   0  0
    1.7204   -2.3261    0.0000 O   0  0
    4.6553   -2.9518    0.0000 C   0  0
    5.1176   -4.3788    0.0000 C   0  0
    6.5846   -4.6918    0.0000 C   0  0
    7.5892   -3.5780    0.0000 C   0  0
    9.0561   -3.8910    0.0000 C   0  0
    7.1268   -2.1510    0.0000 C   0  0
    5.6599   -1.8379    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.8532    1.3040    0.0000 O   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1022    2.6072    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17  3  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
29161

> <plate>
HYCPK24641

> <well>
L6

> <supplier_cmpd_name>
NOD-IN-1

> <ctcr_id>
13405

> <supplier_cmpd_id>
HY-100691

> <smiles>
O=C(c1n(S(=O)(=O)c2ccc(C)cc2)c2c(c1)cccc2)OCC

> <pd_targets>
{NOD2,NOD1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","NOD-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","activated TAK1 mediate
s p38 MAPK activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ODIN,NOD-IN-1,NODIN1,132819-92-2,132819922,MDK19922,"ethyl 1-tosyl-1H-indole-2-carboxylate","ethyl 1tosyl1Hindole2carboxylate",CHEMBL4472193,"1-(4-Methylphenyl)sulfonyl-1H-indole-2-carboxylic acid et
hyl ester","1(4Methylphenyl)sulfonyl1Hindole2carboxylic acid ethyl ester",SCHEMBL6894539,"1-(Toluene-4-sulfonyl)-1H-indole-2-carboxylic acid ethyl ester","1(Toluene4sulfonyl)1Hindole2carboxylic acid e
thyl ester",BCP24808,EX-A,EXA,T3587}

> <pdid>
PD065029

> <targets>
{NOD1,NOD2,NOD-like Receptor (NLR)}

> <classes>
{NF-¦ªb,Immunology/Inflammation}

> <pubchem_cids>
{14783456}

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2507    0.0000 N   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 N   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3093    9.7517    0.0000 C   0  0
   -0.0128   10.5060    0.0000 O   0  0
   -2.6114   10.4982    0.0000 O   0  0
   -2.6168   11.9990    0.0000 C   0  0
   -3.9188   12.7455    0.0000 C   0  0
   -3.9265   14.2455    0.0000 C   0  0
   -5.2293   14.9889    0.0000 C   0  0
   -6.5246   14.2323    0.0000 C   0  0
   -6.5170   12.7324    0.0000 C   0  0
   -5.2142   11.9889    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -6.7561   -0.5949    0.0000 C   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
   -8.1956   -0.1702    0.0000 C   0  0
   -8.5483    1.2878    0.0000 O   0  0
   -9.2823   -1.2042    0.0000 O   0  0
   -3.8994    3.7477    0.0000 N   0  3
   -5.1974    2.9959    0.0000 O   0  0
   -3.9020    5.2477    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26  5  1  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 35 38  1  0
 38 39  2  0
 38 40  1  0
 24 41  1  0
 41 42  2  0
 41 43  1  0
M  CHG  2  41   1  43  -1
M  END
> <name>
CCI_2022

> <id>
29162

> <plate>
HYCPK24641

> <well>
L8

> <supplier_cmpd_name>
Lin28-let-7a antagonist 1

> <ctcr_id>
15337

> <supplier_cmpd_id>
HY-100692

> <smiles>
CC1(C)Oc2cc(N3CCN(CC3)C(=O)OCc4ccccc4)c(cc2c5c1cnn5c6ccc(cc6)C(=O)O)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100692,"Lin28-let-7a antagonist 1","Lin28-let-7a antagonist 1"}

> <pdid>
PD128292

> <targets>
{MicroRNA}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8615   -0.7286    0.0000 N   0  0
    2.5625    0.0216    0.0000 C   0  0
    2.5631    1.5216    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2628   -2.2303    0.0000 N   0  0
    2.5430   -3.0120    0.0000 C   0  0
    2.5063   -4.5115    0.0000 C   0  0
    1.1893   -5.2294    0.0000 C   0  0
   -0.0910   -4.4478    0.0000 C   0  0
   -0.0543   -2.9483    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  7 20  1  0
 20 21  1  0
 21  4  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
29163

> <plate>
HYCPK24641

> <well>
N10

> <supplier_cmpd_name>
Pipamperone

> <ctcr_id>
4418

> <supplier_cmpd_id>
HY-100703

> <smiles>
NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3

> <pd_targets>
{ADRA1A,HTR1A,TAC1,HRH1,HTR3A,GABRA1,OPRD1,CYSLTR1,SIGMAR1,HTR2A,HTR2B,HTR1E,DRD2,HTR1B,HTR1D,CCK,DRD3,ADRB1,CCKBR,SLC6A3,ARRB1,TBXA2R,OPRK1,HTR2C,SLC6A4,ADRA2A,ADRB2,SCN10A,HTR7,ADRA2B,ADRA2C,CACNA1C
,HTR1F,CHRM2,OPRM1,ADRA1B,ADRA1D,DRD4}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Secreted protein",Transporter,"Unclassified protein","Family A G protein-coupled receptor","Ligand-gated ion channel","Electrochemical transporter","Voltage-gated i
on channel","Small molecule receptor (family A GPCR)","5HT3 receptor","GABA-A receptor","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Voltage-gated sodium channel","Voltage-
gated calcium channel","Monoamine receptor","Short peptide receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Adrenergic receptor","Ser
otonin receptor","Histamine receptor","Opioid receptor","Leukotriene receptor","Dopamine receptor","Cholecystokinin receptor","Prostanoid receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Transporters,"G protein-coupled receptors","Ligand-gated ion channels","Sigma receptors","SLC superfamily of solute carriers","Voltage-gated ion chann
els",Adrenoceptors,"5-Hydroxytryptamine receptors","Histamine receptors","5-HT<sub>3</sub> receptors","GABA<sub>A</sub> receptors","Opioid receptors","Leukotriene receptors","Dopamine receptors","Chol
ecystokinin receptors","SLC6 neurotransmitter transporter family","Prostanoid receptors","Voltage-gated sodium channels","Voltage-gated calcium channels","Acetylcholine receptors (muscarinic)","Monoam
ine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System",Disease,"Gene expression (Transcription)","Developmental Biology","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease","Disorders o
f transmembrane transporters","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Nervous system development","GPCR ligand binding","N
eurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","SARS-CoV Infections","GPCR downstream signalling","SLC transporter disorders","Oncogenic MAPK signaling","Generi
c Transcription Pathway","Neurotransmitter clearance","Axon guidance","Class A/1 (Rhodopsin-like receptors)","GABA receptor activation","Leishmania parasite growth and survival","Potential therapeutic
s for SARS","G alpha (q) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Signaling by RAS mutants","Transcriptional Regulation by MECP2","Serotonin clearance from
 the synaptic cleft","L1CAM interactions","NCAM signaling for neurite out-growth","G alpha (i) signalling events","Amine ligand-binding receptors","Peptide ligand-binding receptors","Anti-inflammatory
 response favouring Leishmania parasite infection","Gastrin-CREB signalling pathway via PKC and MAPK","Signaling downstream of RAS mutants","Eicosanoid ligand-binding receptors","MECP2 regulates neuro
nal receptors and channels","Interaction between L1 and Ankyrins","NCAM1 interactions","Opioid Signalling",Adrenoceptors,"Serotonin receptors","Tachykinin receptors bind tachykinins","Histamine recept
ors","LTC4-CYSLTR mediated IL4 production","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Prostanoid ligand receptors","Muscarinic acetylcholine receptors","G-protein 
activation"}

> <broad_targets>
{DRD2,HRH1,HTR1A,HTR1B,HTR1D,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{Floropipamide,1893-33-0,1893330,Dipiperon,Dipiperone,Dipiperal,Piperonyl,Piperonil,Pipamperona,Pipamperonum,"R 3345","pipamperone hydrochloride",McN-JR-3345,McNJR3345,Pipaneperone,"Pipamperone free b
ase",UNII-5402501F0W,UNII5402501F0W,(1,4'-BIPIPERIDINE)-4'-CARBO,4'BIPIPERIDINE)4'CARBO,1505690,PIPAMPERONE}

> <pdid>
PD000333

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{antipsychotic,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{4830}

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  1  0            999 V2000
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    5.2013   -2.9960    0.0000 O   0  0
    3.9065   -5.2490    0.0000 C   0  0
    2.6931   -6.1089    0.0000 C   0  0
    1.7439   -5.7943    0.0000 N   0  0
    3.1568   -7.5355    0.0000 N   0  0
    4.6560   -7.5351    0.0000 N   0  0
    5.6598   -8.6497    0.0000 C   0  0
    7.1270   -8.3377    0.0000 C   0  0
    7.5904   -6.9111    0.0000 C   0  0
    6.5866   -5.7964    0.0000 N   0  0
    5.1194   -6.1084    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -5.1976   -0.0009    0.0000 C   0  0
   -6.4973   -0.7513    0.0000 C   0  0
   -6.6351   -2.2321    0.0000 C   0  0
   -8.1023   -2.5440    0.0000 N   0  0
   -8.8523   -1.2449    0.0000 N   0  0
  -10.3441   -1.0881    0.0000 C   0  0
   -7.8486   -0.1302    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  6  2  0
 15 10  1  0
  2 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 25  2  0
 22 31  2  0
 31 18  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 16  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END
> <name>
CCI_2022

> <id>
29164

> <plate>
HYCPK24643

> <well>
B22

> <supplier_cmpd_name>
Eganelisib

> <ctcr_id>
15512

> <supplier_cmpd_id>
HY-100716

> <smiles>
C[C@H](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IPI-549,HY-100716,Eganelisib,Eganelisib}

> <pdid>
PD057959

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.6512   -8.9728    0.0000 F   0  0
    3.1821   -7.5480    0.0000 C   0  0
    4.1818   -6.4297    0.0000 F   0  0
    4.6505   -7.8544    0.0000 F   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 12  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
29165

> <plate>
HYCPK24637

> <well>
G4

> <supplier_cmpd_name>
HT-2157

> <ctcr_id>
14692

> <supplier_cmpd_id>
HY-100717

> <smiles>
FC(F)(F)c1cccc(c1)\N=C\2/C(=O)N(c3ccccc3)c4ccccc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SNAP 37889",HY-100717,HT-2157,HT-2157}

> <pdid>
PD047842

> <targets>
{Neuropeptide Y Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1035   -2.4260    0.0000 C   0  0
   -5.3131   -3.6950    0.0000 C   0  0
   -6.0200   -5.0180    0.0000 C   0  0
   -7.5192   -5.0673    0.0000 C   0  0
   -8.2260   -6.3903    0.0000 Cl  0  0
   -8.3115   -3.7936    0.0000 C   0  0
   -7.6046   -2.4706    0.0000 C   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 C   0  0
   -7.7454    0.3953    0.0000 C   0  0
   -8.7081   -0.7486    0.0000 C   0  0
  -10.1847   -0.4852    0.0000 C   0  0
  -10.6949    0.9254    0.0000 C   0  0
  -12.1716    1.1889    0.0000 Cl  0  0
   -9.7284    2.0725    0.0000 C   0  0
   -8.2517    1.8091    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  1  0
 17 18  1  0
 18  7  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
  5 27  1  0
 27 28  1  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
29166

> <plate>
HYCPK24635

> <well>
B6

> <supplier_cmpd_name>
BM212

> <ctcr_id>
14282

> <supplier_cmpd_id>
HY-100725

> <smiles>
CN1CCN(Cc2cc(c3ccc(Cl)cc3)n(c2C)c4ccc(Cl)cc4)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100725,BM212,BM212}

> <pdid>
PD064194

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0
    1.6225    6.5037    0.0000 C   0  0
    1.0079    7.8729    0.0000 C   0  0
   -0.4519    8.1574    0.0000 S   0  0
   -0.6163    9.6484    0.0000 C   0  0
   -1.9191   10.3918    0.0000 S   0  0
    0.7509   10.2654    0.0000 N   0  0
    1.0580   11.7319    0.0000 C   0  0
    2.4837   12.2008    0.0000 C   0  0
    2.7933   13.6686    0.0000 C   0  0
    4.2192   14.1344    0.0000 C   0  0
    5.3355   13.1325    0.0000 C   0  0
    5.0260   11.6648    0.0000 C   0  0
    3.6001   11.1990    0.0000 C   0  0
    1.7603    9.1558    0.0000 C   0  0
    3.2522    9.3113    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 19 27  1  0
 27 15  1  0
 27 28  2  0
 13 29  2  0
 29 30  1  0
 30 11  2  0
M  END
> <name>
CCI_2022

> <id>
29167

> <plate>
HYCPK24638

> <well>
D8

> <supplier_cmpd_name>
4E2RCat

> <ctcr_id>
14824

> <supplier_cmpd_id>
HY-100733

> <smiles>
OC(=O)c1cc(ccc1Cl)c2oc(\C=C\3/SC(=S)N(Cc4ccccc4)C3=O)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100733,4E2RCat,4E2RCat}

> <pdid>
PD103111

> <targets>
{Autophagy,Eukaryotic Initiation Factor (eIF),Virus Protease}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -4.2394  -13.4862    0.0000 C   0  0
   -2.7395  -13.4959    0.0000 O   0  0
   -1.9798  -12.2016    0.0000 C   0  0
   -0.4798  -12.2092    0.0000 C   0  0
    0.2768  -10.9139    0.0000 C   0  0
   -0.4666   -9.6110    0.0000 C   0  0
   -1.9666   -9.6035    0.0000 C   0  0
   -2.7232  -10.8987    0.0000 C   0  0
    0.2883   -8.3139    0.0000 N   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 S   0  0
   -1.3164    2.2191    0.0000 O   0  0
    1.3163    2.2193    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 19  2  0
 30 31  1  0
 31 17  1  0
M  END
> <name>
CCI_2022

> <id>
29168

> <plate>
HYCPK24633

> <well>
C16

> <supplier_cmpd_name>
ML349

> <ctcr_id>
13914

> <supplier_cmpd_id>
HY-100737

> <smiles>
COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4CS(=O)(=O)c5ccccc5c4s3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100737,ML349,ML349}

> <pdid>
PD015833

> <targets>
{Phospholipase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 C   0  0
   -3.1375    2.4342    0.0000 C   0  0
   -4.4359    3.1832    0.0000 C   0  0
   -4.4359    4.6832    0.0000 C   0  0
   -3.1369    5.4332    0.0000 C   0  0
   -1.8378    4.6832    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.8026    1.9741    0.0000 N   0  0
    1.5002    3.3020    0.0000 C   0  0
    2.9846    3.5181    0.0000 C   0  0
    0.4529    4.3758    0.0000 C   0  0
   -0.8920    3.7115    0.0000 N   0  0
    0.7060    5.8543    0.0000 N   0  0
   -3.1369    6.9339    0.0000 C   0  0
   -4.4347    7.6861    0.0000 C   0  0
   -4.4323    9.1861    0.0000 N   0  0
   -3.1321    9.9340    0.0000 C   0  0
   -1.8342    9.1820    0.0000 C   0  0
   -1.8366    7.6820    0.0000 C   0  0
   -0.5333    9.9303    0.0000 C   0  0
    0.7676   10.6787    0.0000 C   0  0
    2.0679   11.4266    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 15  1  6
 16  6  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 16  1  0
 20 22  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 29 30  3  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29169

> <plate>
HYCPK24640

> <well>
H11

> <supplier_cmpd_name>
(1±,1'S,4²)-Lanabecestat

> <ctcr_id>
15179

> <supplier_cmpd_id>
HY-100740C

> <smiles>
CO[C@@H]1CC[C@]2(CC1)Cc3ccc(cc3[C@]24N=C(C)C(=N4)N)c5cncc(c5)C#CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(1±,1'S,4²)-AZD3293","(1±,1'S,4²)-LY3314814",HY-100740C,"(1±,1'S,4²)-Lanabecestat","(1±,1'S,4²)-Lanabecestat"}

> <pdid>
PD047658

> <targets>
{Beta-secretase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0128   -6.0039    0.0000 O   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 N   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5953   -1.4949    0.0000 O   0  0
   -3.8774   -6.7204    0.0000 C   0  0
   -5.1611   -7.4964    0.0000 C   0  0
   -5.1308   -8.9961    0.0000 C   0  0
   -3.8170   -9.7198    0.0000 C   0  0
   -2.5333   -8.9438    0.0000 C   0  0
   -2.5635   -7.4441    0.0000 C   0  0
   -3.7867  -11.2202    0.0000 N   0  0
   -5.0691  -11.9984    0.0000 C   0  0
   -5.0365  -13.4981    0.0000 C   0  0
   -3.7215  -14.2197    0.0000 O   0  0
   -2.4391  -13.4416    0.0000 C   0  0
   -2.4717  -11.9419    0.0000 C   0  0
   -5.1691   -4.4659    0.0000 C   0  0
   -6.5366   -5.0503    0.0000 C   0  0
   -7.5099   -3.9089    0.0000 C   0  0
   -6.7252   -2.6306    0.0000 S   0  0
   -5.2669   -2.9819    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 13 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
M  END
> <name>
CCI_2022

> <id>
29170

> <plate>
HYCPK24633

> <well>
C22

> <supplier_cmpd_name>
GNE-140 (racemate)

> <ctcr_id>
13916

> <supplier_cmpd_id>
HY-100742

> <smiles>
Clc1ccccc1SC2C(=O)CC(NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100742,"GNE-140 (racemate)","GNE-140 (racemate)"}

> <pdid>
PD103110

> <targets>
{Lactate Dehydrogenase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
    6.3990    0.3681    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6982    0.7307    0.0000 C   0  0
  -12.9954   -0.0224    0.0000 N   0  0
  -10.3988   -0.0459    0.0000 C   0  0
  -11.6967   -0.7979    0.0000 C   0  0
   -9.0988   -0.7942    0.0000 C   0  0
  -10.4043    2.9849    0.0000 C   0  0
   -9.1073    3.7384    0.0000 C   0  0
   -9.1114    5.2384    0.0000 C   0  0
  -10.4124    5.9849    0.0000 C   0  0
  -10.4134    7.4858    0.0000 O   0  0
   -9.1153    8.2374    0.0000 C   0  0
  -11.7094    5.2314    0.0000 C   0  0
  -13.0127    5.9757    0.0000 O   0  0
  -14.3087    5.2203    0.0000 C   0  0
  -11.7054    3.7314    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 20  1  0
  7 30  1  0
 30 31  2  0
 31  4  1  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
29171

> <plate>
HYCPK24633

> <well>
E4

> <supplier_cmpd_name>
Norverapamil (hydrochloride)

> <ctcr_id>
13934

> <supplier_cmpd_id>
HY-100750

> <smiles>
Cl.COc1ccc(CCNCCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(±)-Norverapamil (hydrochloride)","D591 (hydrochloride)",HY-100750,"Norverapamil (hydrochloride)","Norverapamil (hydrochloride)"}

> <pdid>
PD053668

> <targets>
{Calcium Channel,Drug Metabolite,P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    7.7884    1.5181    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 N   0  0
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    7.8010   -2.9858    0.0000 C   0  0
    9.1011   -3.7340    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
  5 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 13  1  0
 21 17  2  0
M  END
> <name>
CCI_2022

> <id>
29172

> <plate>
HYCPK24645

> <well>
E10

> <supplier_cmpd_name>
Ritlecitinib

> <ctcr_id>
15784

> <supplier_cmpd_id>
HY-100754

> <smiles>
C[C@H]1CC[C@H](CN1C(=O)C=C)Nc2ncnc3[nH]ccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-06651600,HY-100754,Ritlecitinib,Ritlecitinib}

> <pdid>
PD057965

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  2  1  0
 14  6  1  0
M  END
> <name>
CCI_2022

> <id>
29173

> <plate>
HYCPK24645

> <well>
H18

> <supplier_cmpd_name>
Toxoflavin

> <ctcr_id>
15808

> <supplier_cmpd_id>
HY-100760

> <smiles>
CN1N=CN=C2C(=O)N(C)C(=O)N=C12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthothricin,Toxoflavine,PKF-118-310,HY-100760,Toxoflavin,Toxoflavin}

> <pdid>
PD040769

> <targets>
{"Tcf4/b-catenin signaling",Antibiotic,Bacterial,²-catenin}

> <classes>
{Anti-infection,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 O   0  0
   -3.8912   -5.2570    0.0000 Na  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 10 16  2  0
 16  6  1  0
M  END
> <name>
CCI_2022

> <id>
29174

> <plate>
HYCPK24639

> <well>
J9

> <supplier_cmpd_name>
Setogepram (sodium salt)

> <ctcr_id>
15044

> <supplier_cmpd_id>
HY-100775

> <smiles>
CCCCCc1cccc(CC(=O)O[Na])c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Setogepram (sodium)","PBI-4050 (sodium)",HY-100775,"Fezagepras (sodium)","Setogepram (sodium salt)"}

> <pdid>
PD103105

> <targets>
{GPR40,GPR84}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8990   -0.7543    0.0000 C   0  0
    4.0419    0.7261    0.0000 C   0  0
    5.5101    1.0331    0.0000 C   0  0
    6.1269    2.3985    0.0000 N   0  0
    7.6202    2.5482    0.0000 C   0  0
    8.4957    1.3302    0.0000 N   0  0
    8.2381    3.9159    0.0000 N   0  0
    9.7304    4.0678    0.0000 C   0  0
   10.3452    5.4360    0.0000 C   0  0
    9.4676    6.6525    0.0000 O   0  0
    7.9753    6.5008    0.0000 C   0  0
    7.3605    5.1325    0.0000 C   0  0
    6.2558   -0.2685    0.0000 O   0  0
    5.2484   -1.3798    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 18 28  1  0
 28 29  1  0
 29 16  2  0
M  END
> <name>
CCI_2022

> <id>
29175

> <plate>
HYCPK24641

> <well>
O3

> <supplier_cmpd_name>
Rimacalib

> <ctcr_id>
15349

> <supplier_cmpd_id>
HY-100779

> <smiles>
C[C@@H](c1ccc(c(F)c1)c2ccccc2)c3cc(NC(=N)N4CCOCC4)on3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SMP 114",HY-100779,Rimacalib,Rimacalib}

> <pdid>

> <targets>
{Autophagy,CaMK}

> <classes>
{Autophagy,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    6.4637   -3.5035    0.0000 Br  0  5
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  1  0  0  0
   -1.2147   -3.8589    0.0000 O   0  0
   -0.7532   -5.2861    0.0000 C   0  0
   -1.6365   -6.4985    0.0000 O   0  0
    0.7460   -5.2880    0.0000 C   0  0
    1.7481   -6.4042    0.0000 C   0  0
    1.5890   -7.8949    0.0000 O   0  0
    2.9585   -8.5069    0.0000 C   0  0
    3.9637   -7.3937    0.0000 O   0  0
    3.2158   -6.0944    0.0000 C   0  0
    3.6813   -4.6685    0.0000 C   0  0
    2.6792   -3.5523    0.0000 C   0  0
    1.2115   -3.8621    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 16 15  1  1
 16  3  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 17  1  0
 29 21  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
29176

> <plate>
HYCPK24641

> <well>
G4

> <supplier_cmpd_name>
(-)-Bicuculline (methobromide)

> <ctcr_id>
16120

> <supplier_cmpd_id>
HY-100783

> <smiles>
[Br-].C[N+]1(C)CCc2cc3OCOc3cc2[C@@H]1[C@H]4OC(=O)c5c6OCOc6ccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"l-Bicuculline (methobromide)",HY-100783,"(-)-Bicuculline (methobromide)","(-)-Bicuculline (methobromide)"}

> <pdid>
PD006938

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
    9.0983   -0.7689    0.0000 C   0  0
    7.7972   -1.5154    0.0000 C   0  0
    6.4990   -0.7623    0.0000 O   0  0
    5.1972   -1.5092    0.0000 P   0  0
    5.1937   -3.0092    0.0000 O   0  0
    6.5193   -2.2792    0.0000 O   0  0
    6.5145   -3.7801    0.0000 C   0  0
    7.8107   -4.5350    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5985   -2.5004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
    3.9026    0.7446    0.0000 P   0  0
    2.6052    1.4975    0.0000 O   0  0
    5.4493    0.8198    0.0000 O   0  0
    6.0674    2.1875    0.0000 C   0  0
    7.5599    2.3370    0.0000 C   0  0
    3.2006    2.1249    0.0000 O   0  0
    1.6998    2.1288    0.0000 C   0  0
    1.2015    2.9958    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
29177

> <plate>
HYCPK24641

> <well>
A13

> <supplier_cmpd_name>
SR12813

> <ctcr_id>
15267

> <supplier_cmpd_id>
HY-100793

> <smiles>
CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GW 485801",HY-100793,SR12813,SR12813}

> <pdid>
PD006193

> <targets>
{Autophagy,HMG-CoA Reductase (HMGCR)}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 45  0  0  0  0            999 V2000
   15.4658   -7.9045    0.0000 Cl  0  5
   12.9651  -19.5339    0.0000 C   0  0
   11.6676  -18.7813    0.0000 O   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -5.2044    2.9940    0.0000 C   0  0
   -6.5057    3.7417    0.0000 C   0  0
   -6.5097    5.2426    0.0000 C   0  0
   -7.8110    5.9903    0.0000 C   0  0
   -7.8151    7.4911    0.0000 C   0  0
   -9.1164    8.2388    0.0000 C   0  0
   -9.1204    9.7397    0.0000 O   0  0
  -10.4217   10.4874    0.0000 C   0  0
  -10.4279   11.9874    0.0000 C   0  0
  -11.7300   12.7321    0.0000 C   0  0
  -13.0260   11.9768    0.0000 C   0  0
  -14.3281   12.7214    0.0000 Cl  0  0
  -13.0199   10.4768    0.0000 C   0  0
  -11.7178    9.7321    0.0000 C   0  0
   -3.8995   -0.7554    0.0000 N   0  0
   -5.1990   -1.5062    0.0000 C   0  0
   -6.4978   -2.2566    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 34  1  0
 25 41  1  0
 41 42  1  0
 42 43  3  0
 23 44  1  0
 44 45  2  0
 45 20  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
CCI_2022

> <id>
29178

> <plate>
HYCPK24633

> <well>
K21

> <supplier_cmpd_name>
Teglarinad (chloride)

> <ctcr_id>
13998

> <supplier_cmpd_id>
HY-10080

> <smiles>
[Cl-].COCCOCCOCCOCCOC(=O)OC[n+]1ccc(N\C(=N/CCCCCCOc2ccc(Cl)cc2)\NC#N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GMX1777,EB-1627,HY-10080,"Teglarinad (chloride)","Teglarinad (chloride)"}

> <pdid>
PD118659

> <targets>
{NAMPT}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0031    0.0000 O   0  0
   -6.4957    0.7553    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  4  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
CCI_2022

> <id>
29179

> <plate>
HYCPK24641

> <well>
C6

> <supplier_cmpd_name>
Kynurenic acid

> <ctcr_id>
11990

> <supplier_cmpd_id>
HY-100806

> <smiles>
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GPR35,GRIN1,GRIN2A,GRIN2B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{"kynurenic acid","4-Hydroxyquinoline-2-carboxylic acid","4Hydroxyquinoline2carboxylic acid",492-27-3,492273,13593-94-7,13593947,Kynurenate,Transtorine,"Quinurenic acid","4-oxo-1,4-dihydroquinoline-2-
carboxylic acid","4oxo1,4dihydroquinoline2carboxylic acid","4-Hydroxyquinaldic acid","4Hydroxyquinaldic acid","Kinurenic acid","Kynuronic acid",2-Quinolineca,2Quinolineca,T6869,"Kynurenic acid"}

> <pdid>

> <targets>
{"¦Á7 nicotinic acetylcholine receptor","glutamate receptors"}

> <classes>
{Others}

> <pubchem_cids>
{3845}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.7073    1.5263    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 17 18  2  0
 18  6  1  0
M  END
> <name>
CCI_2022

> <id>
29180

> <plate>
HYCPK24633

> <well>
I9

> <supplier_cmpd_name>
Rbin-1

> <ctcr_id>
13979

> <supplier_cmpd_id>
HY-100816

> <smiles>
CC(=C)CSc1nnc2c3ccccc3[nH]c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ribozinoindole-1,HY-100816,Rbin-1,Rbin-1}

> <pdid>
PD078349

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -7.0998   -5.3696    0.0000 C   0  0
   -6.6386   -6.7970    0.0000 O   0  0
   -5.1713   -7.1123    0.0000 C   0  0
   -4.7081   -8.5390    0.0000 C   0  0
   -3.2409   -8.8512    0.0000 C   0  0
   -2.7745  -10.2777    0.0000 O   0  0
   -1.3069  -10.5877    0.0000 C   0  0
   -2.2370   -7.7366    0.0000 C   0  0
   -2.7002   -6.3100    0.0000 C   0  0
   -4.1674   -5.9978    0.0000 C   0  0
   -1.6958   -5.1948    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
    5.0460   -2.3579    0.0000 C   0  0
    6.2823   -1.5084    0.0000 C   0  0
    5.8565   -0.0701    0.0000 N   0  0
    4.3570   -0.0307    0.0000 C   0  0
    6.7662    1.1203    0.0000 C   0  0
    8.2537    0.9269    0.0000 O   0  0
    6.1901    2.5061    0.0000 C   0  0
    7.1009    3.6979    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 13  1  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
29181

> <plate>
HYCPK24639

> <well>
K12

> <supplier_cmpd_name>
Futibatinib

> <ctcr_id>
12545

> <supplier_cmpd_id>
HY-100818

> <smiles>
COc1cc(OC)cc(c1)C#Cc1nn([C@H]2CCN(C2)C(=O)C=C)c2ncnc(N)c12

> <pd_targets>
{FGFR3,FGFR1,FGFR2,FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Signaling by 
FGFR","Signaling by FGFR3 in disease","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR4","Signaling by FGFR3 point mutants in cancer","FGFR1 mutant receptor activatio
n","FGFR2 mutant receptor activation","Downstream signaling of activated FGFR4","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","F
RS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{Futibatinib,TAS-120,TAS120,1448169-71-8,1448169718,FGFR-IN-1,FGFRIN1,UNII-4B93MGE4AL,UNII4B93MGE4AL,4B93MGE4AL,"TAS 120",TZ0,"Futibatinib (USAN)","Futibatinib (JAN/USAN/INN)",GTPL9786,CHEMBL3701238,S
CHEMBL15345470,"TAS 120 (WHO-DD)","TAS 120 (WHODD)",BDBM161389,AMY16930,BCP17213,EX-A1862,EXA1862,NSC813488,T5044}

> <pdid>
PD053721

> <targets>
{FGFR}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71621331}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.7996   -1.4883    0.0000 S   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
29182

> <plate>
HYCPK24638

> <well>
F4

> <supplier_cmpd_name>
3-AP

> <ctcr_id>
7887

> <supplier_cmpd_id>
HY-10082

> <smiles>
NC(=S)NN=Cc1ncccc1N

> <pd_targets>
{RRM2,CISD1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.17.4.1 Ribonucleoside-diphosphate reductases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{RRM1,RRM2}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{4362135,143621-35-6,143621356,((E)-(3-aminopyridin-2-yl)methylideneamino)thiourea,((E)(3aminopyridin2yl)methylideneamino)thiourea,3-AP,3AP,2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2(
(3Aminopyridin2yl)methylene)hydrazinecarbothioamide,"PAN-811;NSC# 663249;OCX191","PAN811;NSC# 663249;OCX191","3-Aminopyridine-2-carboxaldehyde thiosemicarbazone","3Aminopyridine2carboxaldehyde thiosem
icarbazone",ACMC-1CFXF,ACMC1CFXF,((3-aminopyridin-2-yl)m,((3aminopyridin2yl)m,T1982,S7470,Triapine}

> <pdid>
PD013043

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{3006315}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.4025   -4.6673    0.0000 C   0  0
    4.8939   -4.5080    0.0000 C   0  0
    3.1255   -2.0835    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6321   -2.2464    0.0000 C   0  0
   -1.2679   -3.6835    0.0000 N   0  0
   -2.5467   -4.4675    0.0000 C   0  0
   -3.6875   -3.4936    0.0000 C   0  0
   -3.1138   -2.1077    0.0000 S   0  0
   -2.6670   -5.9609    0.0000 C   0  0
   -4.0216   -6.6051    0.0000 O   0  0
   -1.4321   -6.8124    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
29183

> <plate>
HYCPK24635

> <well>
B16

> <supplier_cmpd_name>
Antibiotic-5d

> <ctcr_id>
14277

> <supplier_cmpd_id>
HY-100833

> <smiles>
CC(C)(C)OC(=O)N1CCC[C@H]1c2nc(cs2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100833,Antibiotic-5d,Antibiotic-5d}

> <pdid>
PD078589

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.7990   -0.0046    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.7988    1.4909    0.0000 C   0  0
   -9.0952    0.7364    0.0000 C   0  0
   -9.0900   -0.7636    0.0000 C   0  0
   -7.7884   -1.5091    0.0000 C   0  0
   -6.4920   -0.7546    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
29184

> <plate>
HYCPK24640

> <well>
B11

> <supplier_cmpd_name>
Piperoxan (hydrochloride)

> <ctcr_id>
12029

> <supplier_cmpd_id>
HY-100850

> <smiles>
Cl.c1ccc2OC(COc2c1)CN3CCCCC3

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRA1A,ADRA1B,ADRA1D,SCN1A,SCN2A,SCN3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","Monoamine receptor","Adre
nergic receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Piperoxan hydrochloride","Piperoxan HCl","Benodaine hydrochloride",135-87-5,135875,"Piperoxane hydrochloride","Piperoxan (hydrochloride)","933F hydrochloride","F 933 hydrochloride","Fourneau 933 hyd
rochloride","EINECS 205-222-3","EINECS 2052223",2-Pip,2Pip,T4526}

> <pdid>
PD014635

> <targets>
{¦Á2 receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{101619}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.3373   -5.9206    0.0000 O   0  0
    1.9143   -5.4464    0.0000 C   0  0
    1.6137   -3.9759    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 N   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    0.7917   -6.4425    0.0000 N   0  0
    1.0922   -7.9130    0.0000 C   0  0
   -0.0283   -8.9103    0.0000 C   0  0
    0.2750  -10.3793    0.0000 C   0  0
    1.6989  -10.8511    0.0000 C   0  0
    2.8195   -9.8539    0.0000 C   0  0
    2.5161   -8.3849    0.0000 N   0  0
    2.0024  -12.3208    0.0000 C   0  0
    0.8835  -13.3199    0.0000 C   0  0
    1.1891  -14.7884    0.0000 C   0  0
    2.6137  -15.2580    0.0000 C   0  0
    3.7327  -14.2590    0.0000 C   0  0
    3.4270  -12.7905    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
29185

> <plate>
HYCPK24633

> <well>
A17

> <supplier_cmpd_name>
IWP-O1

> <ctcr_id>
12784

> <supplier_cmpd_id>
HY-100853

> <smiles>
O=C(Cn1nnc(c1-c1ccccc1)-c1ccncc1)Nc1ccc(cn1)-c1ccccc1

> <pd_targets>
{PORCN}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Membrane bound O-acyltransferases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","LGK974 inhibits PORCN"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WPO,IWP-O1,IWPO1,2074607-48-8,2074607488,CHEMBL3970245,SCHEMBL19933863,EX-A3256,EXA3256,BDBM50205410,s8645,CCG-269041,CCG269041,BS-15812,BS15812,HY-100853,HY100853,CS-0020521,CS0020521,A16846,N-(5-Ph
enylpyridin-2-yl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide,N(5Phenylpyridin2yl)2(5phenyl4pyridin4yltriazol1yl)acetamide,T5342}

> <pdid>
PD088162

> <targets>
{Porcn,Porcupine,Wnt}

> <classes>
{Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{134154594}

$$$$
CCI_2022
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
    2.2523    3.8946    0.0000 C   0  0
    3.7523    3.8966    0.0000 C   0  0
    4.5004    5.1967    0.0000 C   0  0
    6.0004    5.1988    0.0000 C   0  0
    6.7523    3.9008    0.0000 C   0  0
    6.0041    2.6007    0.0000 C   0  0
    6.7559    1.3028    0.0000 C   0  0
    4.5040    2.5986    0.0000 C   0  0
    3.7528    1.2993    0.0000 C   0  0
    2.2520    1.2993    0.0000 C   0  0
    1.5007    0.0000    0.0000 S   0  0
    2.2503   -1.2993    0.0000 O   0  0
    3.0007   -0.0007    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -3.8909    1.2065    0.0000 N   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 O   0  0
   -6.5383    1.6203    0.0000 C   0  0
   -7.9453    1.1148    0.0000 C   0  0
   -9.0898    2.0844    0.0000 C   0  0
   -8.8223    3.5604    0.0000 C   0  0
   -9.9655    4.5328    0.0000 O   0  0
   -9.6958    6.0092    0.0000 C   0  0
  -10.8383    6.9812    0.0000 F   0  0
   -8.2829    6.5132    0.0000 F   0  0
   -9.4255    7.4847    0.0000 F   0  0
   -7.4104    4.0667    0.0000 C   0  0
   -6.2659    3.0971    0.0000 C   0  0
    6.7490    6.4995    0.0000 N   0  0
    8.2299    6.6372    0.0000 C   0  0
    9.2267    5.5163    0.0000 O   0  0
    8.5420    8.1043    0.0000 N   0  0
    7.2431    8.8546    0.0000 C   0  0
    7.0866   10.3464    0.0000 O   0  0
    6.1282    7.8511    0.0000 C   0  0
    5.1473    6.7162    0.0000 C   0  0
    5.6770    9.2816    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  2  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 28 34  1  0
 34 35  2  0
 35 25  1  0
  4 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 36  1  0
 42 43  1  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
29186

> <plate>
HYCPK24634

> <well>
K21

> <supplier_cmpd_name>
PCO371

> <ctcr_id>
14185

> <supplier_cmpd_id>
HY-100856

> <smiles>
Cc1cc(cc(C)c1CCS(=O)(=O)N2CCC3(CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=O)NC(=O)C5(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100856,PCO371,PCO371}

> <pdid>
PD122098

> <targets>
{Thyroid Hormone Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    8.9458    0.9613    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  1  0
  9 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  1
M  END
> <name>
CCI_2022

> <id>
29187

> <plate>
HYCPK24639

> <well>
O15

> <supplier_cmpd_name>
TAK-659 (hydrochloride)

> <ctcr_id>
11553

> <supplier_cmpd_id>
HY-100867A

> <smiles>
Cn1cc(cn1)c1nc(c(c2c1C(=O)NC2)F)N[C@@H]1CCCC[C@@H]1N.Cl

> <pd_targets>
{SYK,ZAP70,KDR,EPHA1,RET,JAK3,FLT3,PDGFRA,PAK4,FER,CHEK1,PHKG2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Syk family","Tyrosine protein kinase VEGFR family","Tyrosine p
rotein kinase Eph family","Tyrosine protein kinase Ret family","Tyrosine protein kinase JakA family","Tyrosine protein kinase PDGFR family","STE protein kinase STE20 family","Tyrosine protein kinase F
er family","CAMK protein kinase CAMK1 family","CAMK protein kinase PHk family","STE protein kinase PAKB subfamily","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kina
ses","TK: Tyrosine kinase","STE20 family","CAMK-like (CAMKL) family","Phosphorylase kinase (PHK) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","PAKB subfamily","CH
K1 subfamily","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RET","Janus kinase (JakA) family","Type II
I RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Fer family"}

> <pathway_reactome>
{Disease,"Immune System","Signal Transduction","Developmental Biology","DNA Repair",Metabolism,"Infectious disease","Adaptive Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system de
velopment","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","DNA Double-Strand Break Repair","Metabolism of carbohydrates","Leis
hmania infection","TCR signaling","Signaling by VEGF","Axon guidance","Signaling by Interleukins","Signaling by Insulin receptor","Signaling by PDGFR in disease","Signaling by SCF-KIT","Homology Direc
ted Repair","Glycogen metabolism","Leishmania parasite growth and survival","Generation of second messenger molecules","VEGFA-VEGFR2 Pathway","EPH-Ephrin signaling","RET signaling","Interleukin-2 fami
ly signaling","Insulin receptor signalling cascade","Drug resistance of PDGFR mutants","Signaling by ROBO receptors","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glyc
ogen breakdown (glycogenolysis)","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","EPHA-mediated growth cone collapse","Interleukin-15 signalin
g","IRS-mediated signalling","Imatinib-resistant PDGFR mutants","Activation of RAC1","HDR through Homologous Recombination (HRR)","FCGR3A-mediated IL10 synthesis","PI3K Cascade","Homologous DNA Pairin
g and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"spleen associated tyrosine kinase inhibitor"}

> <synonyms>
{"AK659 HYDROCHLORID","TAK-659 Hydrochloride","TAK659 Hydrochloride",1952251-28-3,1952251283,"TAK-659 (hydrochloride)","TAK659 (hydrochloride)","TAK-659 HCl","TAK659 HCl","TAK659 hydrochloride",BCP288
84,EX-A2601,EXA2601,s8442,CCG-268414,CCG268414,CS-6988,CS6988,HY-100867A,HY100867A,SB19655,AS-57501,AS57501,T4209,"TAK-659 hydrochloride"}

> <pdid>
PD060787

> <targets>
{FLT3,JAK3,Syk}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Chromatin/Epigenetic,Tyrosine Kinase/Adaptors,JAK/STAT signaling,Stem Cells,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{129626432}

$$$$
CCI_2022
  SciTegic11012413012D

 65 71  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5047    0.0000 C   0  0
   -3.8747   -8.2614    0.0000 C   0  0
   -3.8672   -9.7614    0.0000 C   0  0
   -2.5644  -10.5048    0.0000 C   0  0
   -1.2691   -9.7483    0.0000 C   0  0
   -1.2767   -8.2483    0.0000 C   0  0
   -2.5537  -12.0056    0.0000 C   0  0
   -3.8476  -12.7644    0.0000 O   0  0
   -1.2491  -12.7476    0.0000 N   0  0
   -1.2384  -14.2484    0.0000 S   0  0
   -2.5427  -13.5074    0.0000 O   0  0
   -2.5324  -15.0072    0.0000 O   0  0
    0.0661  -14.9904    0.0000 C   0  0
    0.0758  -16.4903    0.0000 C   0  0
    1.3797  -17.2319    0.0000 C   0  0
    2.6739  -16.4735    0.0000 C   0  0
    3.9769  -17.2182    0.0000 N   0  0
    3.9845  -18.7190    0.0000 C   0  0  2  0  0  0
    5.2867  -19.4651    0.0000 C   0  0
    6.5845  -18.7112    0.0000 C   0  0
    7.8867  -19.4573    0.0000 N   0  0
    9.1849  -18.7057    0.0000 C   0  0
   10.4849  -19.4541    0.0000 C   0  0
   10.4868  -20.9541    0.0000 O   0  0
    9.1887  -21.7057    0.0000 C   0  0
    7.8887  -20.9574    0.0000 C   0  0
    2.6868  -19.4729    0.0000 C   0  0
    1.3845  -18.7268    0.0000 S   0  0
    0.0868  -19.4807    0.0000 C   0  0
   -1.2158  -18.7369    0.0000 C   0  0
   -2.5113  -19.4930    0.0000 C   0  0
   -2.5042  -20.9930    0.0000 C   0  0
   -1.2017  -21.7368    0.0000 C   0  0
    0.0938  -20.9807    0.0000 C   0  0
    2.6642  -14.9735    0.0000 C   0  0
    1.3603  -14.2320    0.0000 C   0  0
    3.9590  -14.2147    0.0000 S   0  0
    3.9488  -12.7148    0.0000 O   0  0
    2.6550  -13.4734    0.0000 O   0  0
    5.2641  -14.9559    0.0000 C   0  0
    6.5582  -14.1975    0.0000 F   0  0
    5.2743  -16.4559    0.0000 F   0  0
    6.5681  -15.6973    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 32 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 30 49  1  0
 49 50  2  0
 50 27  1  0
 49 51  1  0
 51 52  2  0
 51 53  2  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
  7 58  1  0
 58  2  1  0
  6 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 65 59  1  0
M  END
> <name>
CCI_2022

> <id>
29188

> <plate>
HYCPK24640

> <well>
B19

> <supplier_cmpd_name>
Navitoclax

> <ctcr_id>
1167

> <supplier_cmpd_id>
HY-10087

> <smiles>
CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7

> <pd_targets>
{BCL2,BCL2L1,MCL1,BCL2L11,BCL2L2}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Nucleotide-binding domain","le
ucine rich repeat containing receptor (NLR) signaling pathways","FLT3 signaling in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interle
ukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
{BCL2,BCL2L1,BCL2L2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{BT26,Navitoclax,923564-51-6,923564516,ABT-263,ABT263,"ABT 263","ABT-263 (Navitoclax)","ABT263 (Navitoclax)",UNII-XKJ5VVK2WD,UNIIXKJ5VVK2WD,"Navitoclax (ABT-263)","Navitoclax (ABT263)",XKJ5VVK2WD,C47H
55ClF3N5O6S3,CHEMBL443684,A-855071.0,A855071.0,"Navitoclax (USAN:INN)",navitoclaxum,"ABT-263 Navitoclax","ABT263 Navitoclax","ABT-263,Navitoclax","ABT263,Navitoclax",PubChe,T2101,S1001}

> <pdid>
PD003309

> <targets>
{BCL2 FAMILY,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{24978538}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2648   -9.7488    0.0000 F   0  0
    1.2731   -8.2489    0.0000 C   0  0
   -0.0221   -7.4921    0.0000 F   0  0
   -0.0300   -8.9919    0.0000 F   0  0
    2.5765   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 14  1  0
 20 21  2  0
 21 11  1  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
M  END
> <name>
CCI_2022

> <id>
29189

> <plate>
HYCPK24636

> <well>
N18

> <supplier_cmpd_name>
ABX464

> <ctcr_id>
14588

> <supplier_cmpd_id>
HY-100870

> <smiles>
FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ABX464,HY-100870,Obefazimod,ABX464}

> <pdid>
PD096171

> <targets>
{HIV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -6.4947   -0.7443    0.0000 O   0  0
   -5.1993   -2.9963    0.0000 N   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -3.9038   -5.2484    0.0000 S   0  0
   -2.6012   -3.0004    0.0000 N   0  0
   -1.3011   -3.7503    0.0000 C   0  0
   -1.2995   -5.2511    0.0000 C   0  0
   -0.0001   -6.0006    0.0000 O   0  0
   -2.5980   -6.0021    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
29190

> <plate>
HYCPK24633

> <well>
A8

> <supplier_cmpd_name>
PF-1355

> <ctcr_id>
13899

> <supplier_cmpd_id>
HY-100873

> <smiles>
COc1ccc(OC)c(c1)C2=CC(=O)NC(=S)N2CC(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-06281355,HY-100873,PF-1355,PF-1355}

> <pdid>
PD060402

> <targets>
{Glutathione Peroxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    7.6017   -1.8984    0.0000 Cl  0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0076    0.0000 N   0  0
    5.1958   -1.5068    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.8976    0.7463    0.0000 C   0  0
    5.1966    1.4963    0.0000 C   0  0
    5.1966    2.9963    0.0000 C   0  0
    3.8976    3.7463    0.0000 C   0  0
    2.5985    2.9963    0.0000 C   0  0
    2.5985    1.4963    0.0000 C   0  0
    1.2995    0.7463    0.0000 C   0  0
   -0.0018    1.4940    0.0000 C   0  0
   -1.3005    0.7418    0.0000 N   0  0
   -1.2993   -0.7591    0.0000 N   0  0
   -2.5980   -1.5113    0.0000 C   0  0
   -2.7368   -2.9921    0.0000 N   0  0
   -4.2042   -3.3030    0.0000 C   0  0
   -4.9534   -2.0035    0.0000 C   0  0
   -3.9490   -0.8894    0.0000 N   0  0
    1.2995   -0.7537    0.0000 C   0  0
    0.0005   -1.5037    0.0000 C   0  0
    0.0005   -3.0037    0.0000 C   0  0
    1.2995   -3.7537    0.0000 C   0  0
    2.5986   -3.0037    0.0000 C   0  0
    2.5986   -1.5037    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  9  1  0
 30 25  1  0
  5 31  1  0
 31  2  1  0
M  END
> <name>
CCI_2022

> <id>
29191

> <plate>
HYCPK24638

> <well>
N21

> <supplier_cmpd_name>
Bisantrene

> <ctcr_id>
329

> <supplier_cmpd_id>
HY-100875

> <smiles>
Cl.C1CN=C(N\N=C/c2c3ccccc3c(\C=N/NC4=NCCN4)c5ccccc25)N1

> <pd_targets>
{NQO1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of polyamines","Regulation of ornithine decarboxylase (ODC)"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{NSC-337766,NSC337766,SCHEMBL4773,CHEMBL1979684,"9, bis(4,5-dihydro-1H-imidazol-2-ylhydrazone),dihydrochloride","9, bis(4,5dihydro1Himidazol2ylhydrazone),dihydrochloride","9, bis((4,5-dihydro-1H-imida
zol-2-yl)hydrazone), dihydrochloride","9, bis((4,5dihydro1Himidazol2yl)hydrazone), dihydrochloride",T4047,"NSC 337766",Bisantrene,"Bisantrene hydrochloride"}

> <pdid>
PD052218

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{6326620}

$$$$
CCI_2022
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    6.4930   -7.7496    0.0000 C   0  0
    5.7096   -6.4704    0.0000 C   0  0
    4.2151   -6.5101    0.0000 C   0  0
    3.4940   -7.8274    0.0000 C   0  0
    4.2774   -9.1065    0.0000 C   0  0
    5.7769   -9.0677    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -3.9374   -7.0521    0.0000 C   0  0
   -2.5250   -7.5572    0.0000 N   0  0
   -1.6082   -6.3700    0.0000 N   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
 17 27  1  0
 27 14  1  0
 27 28  2  0
 28 11  1  0
  9 29  1  0
 29 30  2  0
 30  7  1  0
M  END
> <name>
CCI_2022

> <id>
29192

> <plate>
HYCPK24638

> <well>
H12

> <supplier_cmpd_name>
GCN2-IN-1

> <ctcr_id>
14850

> <supplier_cmpd_id>
HY-100877

> <smiles>
C1CC(CCO1)n2cc(Nc3ncc4nnn(c5ccc6cn[nH]c6c5)c4n3)cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{A-92,HY-100877,GCN2-IN-1,GCN2-IN-1}

> <pdid>
PD078486

> <targets>
{Eukaryotic Initiation Factor (eIF)}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -2.6106   -7.4975    0.0000 N   0  0
   -2.6076   -5.9975    0.0000 C   0  0
   -3.9057   -5.2445    0.0000 C   0  0
   -3.9051   -3.7444    0.0000 C   0  0
   -5.2038   -2.9938    0.0000 C   0  0
   -6.5032   -3.7432    0.0000 C   0  0
   -6.5039   -5.2432    0.0000 C   0  0
   -5.2052   -5.9938    0.0000 C   0  0
   -7.8025   -2.9922    0.0000 C   0  0
   -7.9420   -1.5115    0.0000 O   0  0
   -9.4096   -1.2013    0.0000 C   0  0
  -10.1582   -2.5012    0.0000 N   0  0
   -9.1532   -3.6148    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  END
> <name>
CCI_2022

> <id>
29193

> <plate>
HYCPK24639

> <well>
L3

> <supplier_cmpd_name>
Zibotentan

> <ctcr_id>
3168

> <supplier_cmpd_id>
HY-10088

> <smiles>
COc1nc(C)cnc1N[S](=O)(=O)c2cccnc2c3ccc(cc3)c4ocnn4

> <pd_targets>
{EDNRA}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Endothelin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Endothelin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{EDNRA}

> <broad_moa>
{"endothelin receptor antagonist"}

> <synonyms>
{Zibotentan,186497-07-4,186497074,ZD4054,"Zibotentan (ZD4054)",ZD-4054,"Zibotentan (ZD4054 )",UNII-8054MM4902,UNII8054MM4902,"Zd 4054",8054MM4902,"Zibotentan (USAN:INN:JAN)",ZibotentanZD4054,"Zibotent
an,ZD4054",Zibotentan(ZD4054)/,"Zibotentan (ZD 4054)",ZD40,S1456}

> <pdid>
PD011185

> <targets>
{Endothelin Receptor,ETA Receptor,Apoptosis}

> <classes>
{GPCR & G Protein,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{9910224}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -0.0034   -2.0001    0.0000 C   0  0
   -0.0049   -3.0001    0.0000 C   0  0  2  0  0  0
    1.2941   -3.7520    0.0000 N   0  0
    2.5951   -3.0038    0.0000 P   0  0
    2.5930   -4.5038    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8940   -3.7557    0.0000 O   0  0
    5.1951   -3.0075    0.0000 C   0  0
    6.4940   -3.7594    0.0000 C   0  0  1  0  0  0
    6.6272   -5.2407    0.0000 O   0  0
    8.0934   -5.5572    0.0000 C   0  0  1  0  0  0
    8.6995   -6.9301    0.0000 N   0  0
    7.7207   -8.0690    0.0000 C   0  0
    8.2215   -9.4829    0.0000 C   0  0
    9.6964   -9.7562    0.0000 C   0  0
   10.1972  -11.1701    0.0000 N   0  0
   10.6705   -8.6155    0.0000 N   0  0
   10.1697   -7.2016    0.0000 C   0  0
   11.1434   -6.0606    0.0000 O   0  0
    8.8475   -4.2605    0.0000 C   0  0
    9.7070   -5.4898    0.0000 F   0  0
    9.4416   -2.8832    0.0000 F   0  0
    7.8474   -3.1426    0.0000 C   0  0  2  0  0  0
    8.1551   -1.6745    0.0000 O   0  0
   -1.3059   -3.7483    0.0000 C   0  0
   -1.3080   -5.2483    0.0000 O   0  0
   -2.6048   -2.9964    0.0000 O   0  0
   -3.9059   -3.7446    0.0000 C   0  0
   -5.2048   -2.9927    0.0000 C   0  0
   -6.5063   -3.7386    0.0000 C   0  0
   -7.8029   -2.9845    0.0000 C   0  0
   -7.7982   -1.4845    0.0000 C   0  0
   -6.4968   -0.7386    0.0000 C   0  0
   -5.2002   -1.4927    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 15  1  0
 29 30  1  1
  2 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END
> <name>
CCI_2022

> <id>
29194

> <plate>
HYCPK24638

> <well>
F14

> <supplier_cmpd_name>
Acelarin

> <ctcr_id>
11660

> <supplier_cmpd_id>
HY-100885

> <smiles>
C[C@H](NP(=O)(Oc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)OCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{acelarin,840506-29-8,840506298,NUC-1031,NUC1031,UNII-XCL1K2T28K,UNIIXCL1K2T28K,XCL1K2T28K,CPF-31,CPF31,"Fosgemcitabine palabenamide, p(rs)-","Fosgemcitabine palabenamide, p(rs)","Acelarin (NUC-1031)"
,"Acelarin (NUC1031)",AcelarinNUC1031,CHEMBL3126004,SCHEMBL16769342,AMY38903,EX-A4416,EXA4416,s9649,CS-6147,CS6147,DB15057,SB16795,HY-100885,HY100885,"UNII-XCL1K2T28K c","UNIIXCL1K2T28K c",T4060,Acela
rin}

> <pdid>
PD048105

> <targets>
{DNA synthesis,DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11169170}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0  2  0  0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 N   0  0
    5.1894    7.5110    0.0000 C   0  0
    6.4884    8.2610    0.0000 C   0  0
    7.7875    7.5110    0.0000 O   0  0
    7.7875    6.0110    0.0000 C   0  0
    6.4885    5.2610    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -4.0238   -1.0365    0.0000 N   0  0
   -4.9055   -2.2500    0.0000 C   0  0
   -4.0238   -3.4636    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
   -1.2911   -8.2504    0.0000 C   0  0
   -1.2910   -9.7504    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
    1.3071   -9.7503    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26  3  1  0
 26 18  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
29195

> <plate>
HYCPK24643

> <well>
L8

> <supplier_cmpd_name>
BAY1082439

> <ctcr_id>
15585

> <supplier_cmpd_id>
HY-100886

> <smiles>
COc1c(OC[C@H](O)CN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cccnc5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100886,BAY1082439,BAY1082439}

> <pdid>
PD156708

> <targets>
{Apoptosis,PI3K}

> <classes>
{Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 28  0  0  1  0            999 V2000
    5.0960   -3.6352    0.0000 C   0  0
    4.0146   -4.6747    0.0000 C   0  0
    4.2107   -6.1619    0.0000 N   0  0
    2.8570   -6.8080    0.0000 N   0  0
    1.8242   -5.7201    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    0.0000    3.0008    0.0000 C   0  0  2  0  0  0
   -0.6576    4.1826    0.0000 C   0  0
   -0.0504    5.3417    0.0000 C   0  0
    1.5154    5.8545    0.0000 C   0  0
    2.2399    4.6131    0.0000 C   0  0
    0.6764    4.2173    0.0000 N   0  0
   -0.6299    5.4954    0.0000 C   0  0
   -1.0201    6.6020    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  9  2  0
 15 16  1  0
 16  7  1  0
 17 11  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
29196

> <plate>
HYCPK24638

> <well>
F10

> <supplier_cmpd_name>
Simurosertib

> <ctcr_id>
14830

> <supplier_cmpd_id>
HY-100888

> <smiles>
Cc1n[nH]cc1c2cc3NC(=NC(=O)c3s2)[C@@H]4CC5CCN4CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TAK-931,HY-100888,Simurosertib,Simurosertib}

> <pdid>
PD121891

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    5.2063   -7.4990    0.0000 C   0  0
    5.2032   -5.9990    0.0000 C   0  0
    3.9026   -5.2517    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.1971   -2.9990    0.0000 C   0  0
    6.4977   -3.7464    0.0000 C   0  0
    6.5007   -5.2464    0.0000 C   0  0
    7.8013   -5.9937    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -9.0999    3.7419    0.0000 C   0  0
  -10.3966    2.9880    0.0000 O   0  0
   -9.1049    5.2419    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 19  1  0
 23 24  1  0
 24 16  1  0
 24 25  2  0
 25 13  1  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
29197

> <plate>
HYCPK24645

> <well>
L8

> <supplier_cmpd_name>
MX69

> <ctcr_id>
11957

> <supplier_cmpd_id>
HY-100892

> <smiles>
Cc1cc(ccc1C)NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1ccc(cc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MX69,1005264-47-0,1005264470,MX-69,SCHEMBL22092443,BCP19296,EX-A2460,EXA2460,s8403,STL199512,AKOS025270161,CCG-269490,CCG269490,CS-6109,CS6109,MCULE-1042632731,MCULE1042632731,AK685484,BS-14153,BS141
53,HY-100892,HY100892,EU-0081268,EU0081268,T3653}

> <pdid>
PD056686

> <targets>
{Mdm2,E1/E2/E3 Enzyme,IAP,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4075607}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    7.8910   -4.1343    0.0000 O   0  5
    7.7847   -2.6380    0.0000 N   0  3
    9.0276   -1.7982    0.0000 O   0  0
    6.4371   -1.9832    0.0000 C   0  0
    5.1123   -2.6866    0.0000 C   0  0
    4.0555   -1.6401    0.0000 N   0  0
    4.6923   -0.2961    0.0000 C   0  0
    6.1776   -0.5058    0.0000 N   0  0
    2.7553   -2.3897    0.0000 C   0  0
    1.4556   -1.6393    0.0000 C   0  0
    0.9425   -0.2298    0.0000 C   0  0
   -0.5347    0.0307    0.0000 C   0  0
   -1.4989   -1.1184    0.0000 C   0  0
   -0.9858   -2.5279    0.0000 C   0  0
    0.4914   -2.7884    0.0000 C   0  0
    2.7548   -3.8905    0.0000 C   0  0
    4.0536   -4.6409    0.0000 C   0  0
    4.0532   -6.1409    0.0000 C   0  0
    2.7539   -6.8905    0.0000 C   0  0
    1.4551   -6.1400    0.0000 C   0  0
    1.4556   -4.6400    0.0000 C   0  0
    2.7558   -0.8890    0.0000 C   0  0
    4.0551   -0.1394    0.0000 C   0  0
    4.0555    1.3606    0.0000 C   0  0
    2.7567    2.1110    0.0000 C   0  0
    1.4575    1.3615    0.0000 C   0  0
    1.4570   -0.1385    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
29198

> <plate>
HYCPK24633

> <well>
I4

> <supplier_cmpd_name>
CDD3505

> <ctcr_id>
13976

> <supplier_cmpd_id>
HY-100901

> <smiles>
[O-][N+](=O)c1cn(cn1)C(c2ccccc2)(c3ccccc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100901,CDD3505,CDD3505}

> <pdid>
PD063789

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   10.3016   -4.5027    0.0000 Cl  0  0
    7.8009  -10.5049    0.0000 N   0  0
    6.5019   -9.7549    0.0000 C   0  0
    6.5009   -8.2541    0.0000 C   0  0
    5.2012   -7.5037    0.0000 C   0  0
    5.2002   -6.0029    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 Cl  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 17  1  0
M  END
> <name>
CCI_2022

> <id>
29199

> <plate>
HYCPK24642

> <well>
J15

> <supplier_cmpd_name>
W-7 (hydrochloride)

> <ctcr_id>
15435

> <supplier_cmpd_id>
HY-100912

> <smiles>
Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100912,"W-7 (hydrochloride)","W-7 (hydrochloride)"}

> <pdid>
PD006041

> <targets>
{Apoptosis,CaMK,Myosin,Phosphodiesterase (PDE)}

> <classes>
{Apoptosis,Cytoskeleton,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    5.1852    3.0091    0.0000 Cl  0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 23 18  1  0
  6 24  2  0
 24  2  1  0
M  END
> <name>
CCI_2022

> <id>
29200

> <plate>
HYCPK24638

> <well>
H10

> <supplier_cmpd_name>
MY-5445

> <ctcr_id>
14849

> <supplier_cmpd_id>
HY-100933

> <smiles>
Clc1cccc(Nc2nnc(c3ccccc3)c4ccccc24)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100933,MY-5445,MY-5445}

> <pdid>
PD021998

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -6.0557    1.1393    0.0000 C   0  0
   -7.4417    0.5656    0.0000 C   0  0
   -7.3243   -0.9298    0.0000 C   0  0
   -5.8659   -1.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16  4  1  0
 16 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
M  END
> <name>
CCI_2022

> <id>
29201

> <plate>
HYCPK24641

> <well>
C21

> <supplier_cmpd_name>
DPCPX

> <ctcr_id>
6239

> <supplier_cmpd_id>
HY-100937

> <smiles>
CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C3CCCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{"8-Cyclopentyl-1,3-dipropylxanthine","8Cyclopentyl1,3dipropylxanthine",DPCPX,102146-07-6,102146076,"8-cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione","8cyclopentyl1,3dipropyl1Hpurine2,6(3H,7H)di
one","1,3-dipropyl-8-cyclopentylxanthine","1,3dipropyl8cyclopentylxanthine","1,3-Dpcpx","1,3Dpcpx","PD-116,948","PD116,948",PD-116948,PD116948,GNF-PF-2224,GNFPF2224,UNII-9PTP4FOI9E,UNII9PTP4FOI9E,8-cy
clopentyl-1,8cyclopentyl1,3-dipropyl-7H-purine-,3dipropyl7Hpurine,2300063,"1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE (DPCPX)"}

> <pdid>

> <targets>
{Adenosine Receptor}

> <classes>
{A1 adenosine antagonist,GPCR/G Protein}

> <pubchem_cids>
{1329}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -3.8890   -6.7578    0.0000 N   0  0
   -5.1944   -3.0089    0.0000 C   0  0
   -6.4947   -2.2611    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  3  0
  6 14  2  0
 14  2  1  0
M  END
> <name>
CCI_2022

> <id>
29202

> <plate>
HYCPK24645

> <well>
D21

> <supplier_cmpd_name>
CCCP

> <ctcr_id>
12076

> <supplier_cmpd_id>
HY-100941

> <smiles>
Clc1cccc(NN=C(C#N)C#N)c1

> <pd_targets>
{TSHR,MAPT,RORC,FTL,LEF,CYP3A4,FFP,ALD,ALOX15,KMT2A,MEN1,HSD17B10,CISD1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Transcription factor","Unclassified protein",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor","Nuclear receptor",Protease,"Cytochrome
 P450",Transferase,Oxidoreductase,Reader,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 3","Cysteine protease",Bromodomain,"Glycoh
ormone receptor","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F member
 3","Metallo protease M34 family","Cytochrome P450 3A4","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","CYP3 family",
Lipoxygenases}

> <pathway_reactome>
{Disease,"Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport",Metabolism,"Infectious disease","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Mem
brane Trafficking","Metabolism of lipids","Metabolism of amino acids and derivatives","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pa
thway","trans-Golgi Network Vesicle Budding","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Leishmania par
asite growth and survival","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Uptake and function of anthrax toxins","B
iosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX3 Regulates Immune 
Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis 
of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cccp,555-60-2,555602,"Carbonyl cyanide 3-chlorophenylhydrazone","Carbonyl cyanide 3chlorophenylhydrazone",(3-Chlorophenyl)hydrazonomalononitrile,(3Chlorophenyl)hydrazonomalononitrile,Carbonylcyanide-
3-chlorophenylhydrazone,Carbonylcyanide3chlorophenylhydrazone,"Carbonyl cyanide m-chlorophenylhydrazone","Carbonyl cyanide mchlorophenylhydrazone",((3-chlorophenyl)hydrazono)malononitrile,((3chlorophe
nyl)hydrazono)malononitrile,"Carbonyl cyanide m-chlorophen","Carbonyl cyanide mchlorophen",T7081,CCCP}

> <pdid>
PD041857

> <targets>
{TBK1,IFN-¦Â,Apoptosis,Bacterial,IFNAR,Mitochondrial Metabolism,STING}

> <classes>
{NF-¦ªb,Immunology/Inflammation,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2603}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5926    0.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  9  8  1  1
  9  7  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  1
M  END
> <name>
CCI_2022

> <id>
29203

> <plate>
HYCPK24633

> <well>
I15

> <supplier_cmpd_name>
Conduritol B epoxide

> <ctcr_id>
13972

> <supplier_cmpd_id>
HY-100944

> <smiles>
O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100944,"Conduritol B epoxide","Conduritol B epoxide"}

> <pdid>
PD018591

> <targets>
{Glucosidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -5.1930    3.0046    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 C   0  0
  -11.6847    5.2702    0.0000 C   0  0
  -12.9811    6.0247    0.0000 N   0  0
  -12.9729    7.5255    0.0000 C   0  0
  -11.6702    8.2692    0.0000 C   0  0
  -14.2681    8.2822    0.0000 C   0  0
  -14.2827    5.2791    0.0000 C   0  0
  -15.5792    6.0336    0.0000 O   0  0
  -14.2878    3.7791    0.0000 N   0  0
  -15.5901    3.0332    0.0000 C   0  0
  -16.8879    3.7855    0.0000 C   0  0
  -18.1883    3.0379    0.0000 C   0  0
  -18.1910    1.5379    0.0000 C   0  0
  -19.4914    0.7903    0.0000 F   0  0
  -16.8934    0.7855    0.0000 C   0  0
  -15.5929    1.5332    0.0000 C   0  0
  -12.9914    3.0247    0.0000 C   0  0
  -12.9966    1.5247    0.0000 O   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -6.5050   -0.7409    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 26 34  1  0
 34 18  1  0
 34 35  2  0
 14 36  1  0
 36 37  2  0
 37 11  1  0
 37 38  1  0
  9 39  2  0
 39  5  1  0
 39 40  1  0
 40 41  2  0
 41  3  1  0
 41 42  1  0
 42 43  1  0
M  END
> <name>
CCI_2022

> <id>
29204

> <plate>
HYCPK24639

> <well>
O17

> <supplier_cmpd_name>
CEP-40783

> <ctcr_id>
12814

> <supplier_cmpd_id>
HY-100946

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{}

> <broad_moa>
{"AXL kinase inhibitor"}

> <synonyms>
{EP4078,CEP-40783,CEP40783,1437321-24-8,1437321248,RXDX-106,RXDX106,UNII-1969ZJE05Q,UNII1969ZJE05Q,1969ZJE05Q,"RXDX-106 (CEP-40783)","RXDX106 (CEP40783)",SCHEMBL16089863,BCP25839,EX-A2540,EXA2540,MFCD
28502441,NSC797770,s8570,AKOS032960472,ZINC205893112,CCG-270157,CCG270157,CS-6371,CS6371,NSC-797770,SB18930,AC-31425,AC31425,AS-35141,AS35141,HY-1009,HY1009,T4426}

> <pdid>
PD078301

> <targets>
{"TAM Receptor",AXL,Mer,Tyro3,c-Met/HGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71576419}

$$$$
CCI_2022
  SciTegic11012413012D

 54 59  0  0  1  0            999 V2000
    2.5691  -10.4891    0.0000 N   0  0
    3.8721   -9.7461    0.0000 C   0  0
    5.1683  -10.5027    0.0000 C   0  0
    6.4721   -9.7593    0.0000 C   0  0
    7.7682  -10.5158    0.0000 C   0  0
    9.0720   -9.7724    0.0000 C   0  0  2  0  0  0
    9.0765   -8.2716    0.0000 N   0  0
    7.7795   -7.5165    0.0000 C   0  0
    6.4780   -8.2621    0.0000 O   0  0
    7.7840   -6.0157    0.0000 C   0  0  1  0  0  0
    9.0848   -5.2669    0.0000 C   0  0
    9.0876   -3.7661    0.0000 C   0  0
   10.3865   -3.0158    0.0000 C   0  0
   10.3863   -1.5158    0.0000 C   0  0
   11.6853   -0.7656    0.0000 Br  0  0
    9.0872   -0.7660    0.0000 C   0  0
    9.0870    0.7340    0.0000 O   0  0
    7.7883   -1.5161    0.0000 C   0  0
    6.4891   -0.7663    0.0000 Br  0  0
    7.7884   -3.0161    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1841   -6.0054    0.0000 C   0  0
    5.1781   -7.5053    0.0000 O   0  0
    3.8871   -5.2502    0.0000 N   0  0
    2.5838   -5.9928    0.0000 C   0  0
    1.2890   -5.2354    0.0000 C   0  0
    1.2975   -3.7353    0.0000 C   0  0
    2.6009   -2.9928    0.0000 C   0  0
    3.8956   -3.7502    0.0000 C   0  0
    0.0033   -2.9755    0.0000 N   0  0
   -1.3012   -3.7160    0.0000 C   0  0
   -2.5947   -2.9566    0.0000 C   0  0
   -3.8992   -3.6971    0.0000 C   0  0
   -5.1927   -2.9376    0.0000 C   0  0
   -5.1818   -1.4377    0.0000 C   0  0
   -3.8773   -0.6972    0.0000 C   0  0
   -2.5838   -1.4566    0.0000 C   0  0
   -1.2793   -0.7161    0.0000 N   0  0
    0.0142   -1.4756    0.0000 C   0  0
    1.3187   -0.7350    0.0000 O   0  0
   10.3690  -10.5276    0.0000 C   0  0
   11.6705   -9.7819    0.0000 O   0  0
   10.3645  -12.0284    0.0000 N   0  0
   11.6597  -12.7850    0.0000 C   0  0
   11.6522  -14.2850    0.0000 C   0  0
   10.3493  -15.0284    0.0000 N   0  0
    9.0541  -14.2719    0.0000 C   0  0
    9.0617  -12.7719    0.0000 C   0  0
   10.3418  -16.5292    0.0000 C   0  0
   11.6358  -17.2879    0.0000 C   0  0
   11.6259  -18.7879    0.0000 C   0  0
   10.3219  -19.5292    0.0000 N   0  0
    9.0278  -18.7706    0.0000 C   0  0
    9.0378  -17.2707    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
 10 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38 39  1  0
 39 30  1  0
 39 40  2  0
  6 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 46 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
M  END
> <name>
CCI_2022

> <id>
29205

> <plate>
HYCPK24637

> <well>
G15

> <supplier_cmpd_name>
Olcegepant

> <ctcr_id>
14686

> <supplier_cmpd_id>
HY-10095

> <smiles>
NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CCC(CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BIBN-4096,"BIBN 4096BS",HY-10095,Olcegepant,Olcegepant}

> <pdid>

> <targets>
{CGRP Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 N   0  0
    3.8933   -3.7570    0.0000 P   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1912   -4.5090    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
CCI_2022

> <id>
29206

> <plate>
HYCPK24636

> <well>
E3

> <supplier_cmpd_name>
Flurofamide

> <ctcr_id>
14505

> <supplier_cmpd_id>
HY-100956

> <smiles>
NP(=O)(N)NC(=O)c1ccc(F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100956,Flurofamide,Flurofamide}

> <pdid>
PD013446

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    3.7990    0.6199    0.0000 Cl  0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 I   0  3
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
CCI_2022

> <id>
29207

> <plate>
HYCPK24643

> <well>
O3

> <supplier_cmpd_name>
Diphenyleneiodonium chloride

> <ctcr_id>
15606

> <supplier_cmpd_id>
HY-100965

> <smiles>
[Cl-].c1ccc2c(c1)[i+]c3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DPI,HY-100965,"Diphenyleneiodonium chloride","Diphenyleneiodonium chloride"}

> <pdid>
PD015695

> <targets>
{NADPH Oxidase,Reactive Oxygen Species,TRP Channel}

> <classes>
{Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   10.4996   -2.6110    0.0000 F   0  0
    8.9996   -2.6110    0.0000 C   0  0
    8.2496   -3.9100    0.0000 C   0  0
    6.7496   -3.9099    0.0000 C   0  0
    5.9995   -2.6109    0.0000 C   0  0
    4.4987   -2.6078    0.0000 O   0  0
    3.7501   -1.3070    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -3.8909    1.2065    0.0000 N   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 O   0  0
   -3.4273    2.6338    0.0000 C   0  0
   -4.3416    3.8166    0.0000 C   0  0
   -3.7717    5.2042    0.0000 C   0  0
   -2.2852    5.4044    0.0000 C   0  0
   -1.3685    4.2170    0.0000 C   0  0
   -1.9384    2.8295    0.0000 C   0  0
    6.7496   -1.3119    0.0000 C   0  0
    8.2496   -1.3119    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
29208

> <plate>
HYCPK24637

> <well>
I3

> <supplier_cmpd_name>
Spiramide

> <ctcr_id>
14712

> <supplier_cmpd_id>
HY-100971

> <smiles>
Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMI-193,HY-100971,Spiramide,Spiramide}

> <pdid>
PD014121

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    5.2211   -5.9917    0.0000 C   0  0
    3.9183   -5.2483    0.0000 C   0  0
    3.9107   -3.7483    0.0000 C   0  0
    5.2060   -2.9917    0.0000 C   0  0
    6.5088   -3.7352    0.0000 C   0  0
    6.5163   -5.2352    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 22 18  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
M  CHG  2  23   1  25  -1
M  END
> <name>
CCI_2022

> <id>
29209

> <plate>
HYCPK24641

> <well>
B14

> <supplier_cmpd_name>
10074-G5

> <ctcr_id>
11933

> <supplier_cmpd_id>
HY-100996

> <smiles>
c1ccc(cc1)c1ccccc1Nc1ccc(c2nonc12)[N+](=O)[O-]

> <pd_targets>
{MYC}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1","Transcription of E2F targets under negative control by DREAM complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{0074G,10074-G5,10074G5,413611-93-5,413611935,CHEMBL2312756,"4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine","4nitroN(2phenylphenyl)2,1,3benzoxadiazol7amine","N-2-Biphenylyl-7-nitro-2,1,3-benz
oxadiazol-4-amine","N2Biphenylyl7nitro2,1,3benzoxadiazol4amine",Oprea1_158245,Oprea1158245,Oprea1-158245,"Oprea1 158245",MLS006012602,SCHEMBL2689577,DTXSID60385481,HMS3743K15,BCP09223,EX-A4226,EXA4226
,ZINC3879010,BDB,T3686}

> <pdid>
PD017807

> <targets>
{c-Myc,Autophagy}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Autophagy}

> <pubchem_cids>
{2836600}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 C   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 Br  0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 N   0  0
    5.2088    5.9860    0.0000 C   0  0
    3.9020    3.7405    0.0000 N   0  0
    2.6004    2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  1
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <name>
CCI_2022

> <id>
29210

> <plate>
HYCPK24642

> <well>
C5

> <supplier_cmpd_name>
GSK 4027

> <ctcr_id>
15378

> <supplier_cmpd_id>
HY-101027

> <smiles>
CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101027,"GSK 4027","GSK 4027"}

> <pdid>
PD056883

> <targets>
{Epigenetic Reader Domain,Histone Acetyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    5.5479   -1.6669    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    2.9105   -6.2349    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2934   -3.7508    0.0000 N   0  0
   -0.0049   -2.9977    0.0000 C   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
   -3.8933   -0.7313    0.0000 N   0  0
   -5.1967   -1.4739    0.0000 C   0  0
   -6.4915   -0.7164    0.0000 C   0  0
   -6.4829    0.7835    0.0000 O   0  0
   -5.1796    1.5261    0.0000 C   0  0
   -3.8849    0.7687    0.0000 C   0  0
    6.1088   -6.9207    0.0000 C   0  0
    7.5798   -7.1876    0.0000 C   0  0
    8.0851   -8.5999    0.0000 C   0  0
    7.1146   -9.7436    0.0000 C   0  0
    5.6388   -9.4750    0.0000 C   0  0
    5.1336   -8.0627    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
29211

> <plate>
HYCPK24633

> <well>
I5

> <supplier_cmpd_name>
ZINC13466751

> <ctcr_id>
13977

> <supplier_cmpd_id>
HY-101028

> <smiles>
CC1=NN(C(=O)/C/1=N\Nc2ccc(cc2)N3CCOCC3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101028,ZINC13466751,ZINC13466751}

> <pdid>
PD156712

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    6.3982    0.3704    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2547    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.9000   -0.7546    0.0000 C   0  0
   -5.1995   -1.5038    0.0000 C   0  0
   -6.4981   -0.7530    0.0000 N   0  0
   -6.4972    0.7470    0.0000 C   0  0
   -5.1977    1.4962    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
29212

> <plate>
HYCPK24637

> <well>
O5

> <supplier_cmpd_name>
AR-M 1000390 (hydrochloride)

> <ctcr_id>
12656

> <supplier_cmpd_id>
HY-101039A

> <smiles>
Cl.CCN(CC)C(=O)c1ccc(cc1)\C(=C2/CCNCC2)c3ccccc3

> <pd_targets>
{OPRM1,OPRD1,OPRK1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR downstream signalling","GPCR ligand binding","Generic Transcription Pathway","G alp
ha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Opioid Signalling","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and ch
annels","G-protein activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RM 1000390 HYDROCHLORID",209808-47-9,209808479,"AR-M 1000390 hydrochloride","ARM 1000390 hydrochloride",ARM-390HCl,ARM390HCl,"AR-M 1000390 (hydrochloride)","ARM 1000390 (hydrochloride)","N,N-Diethyl
-4-(phenyl(piperidin-4-ylidene)methyl)benzamide hydrochloride","N,NDiethyl4(phenyl(piperidin4ylidene)methyl)benzamide hydrochloride","AR-M1000390 HCl","ARM1000390 HCl","ARM1000390 Hydrochloride","2098
08-47-9 (HCl)","209808479 (HCl)",AR,T4236}

> <pdid>
PD050536

> <targets>
{¦Ä-opioid receptor,Opioid Receptor}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{76848958}

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7600   -9.1707    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
    1.1765   -9.7848    0.0000 C   0  0
    0.7083   -8.3597    0.0000 C   0  0
    0.6448  -12.3286    0.0000 N   0  0
   -0.3534  -13.4483    0.0000 C   0  0
    0.1171  -14.8726    0.0000 C   0  0
    1.5858  -15.1773    0.0000 C   0  0
    2.5841  -14.0577    0.0000 C   0  0
    2.1136  -12.6334    0.0000 C   0  0
    2.0565  -16.6023    0.0000 C   0  0
    1.0600  -17.7236    0.0000 C   0  0
    1.5328  -19.1472    0.0000 C   0  0
    3.0020  -19.4496    0.0000 C   0  0
    3.4779  -20.8729    0.0000 O   0  0
    4.9483  -21.1734    0.0000 C   0  0
    5.4240  -22.5960    0.0000 F   0  0
    5.9429  -20.0505    0.0000 F   0  0
    6.4181  -21.4730    0.0000 F   0  0
    3.9985  -18.3284    0.0000 C   0  0
    3.5257  -16.9048    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12  3  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 32 38  1  0
 38 39  2  0
 39 29  1  0
M  END
> <name>
CCI_2022

> <id>
29213

> <plate>
HYCPK24633

> <well>
N10

> <supplier_cmpd_name>
Q203

> <ctcr_id>
14014

> <supplier_cmpd_id>
HY-101040

> <smiles>
CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IAP6,Telacebec,HY-101040,Q203,Q203}

> <pdid>
PD061445

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0  1  0  0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 C   0  0  1  0  0  0
   20.7998   -1.5000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
29214

> <plate>
HYCPK24642

> <well>
N12

> <supplier_cmpd_name>
D-erythro-Sphingosine

> <ctcr_id>
7693

> <supplier_cmpd_id>
HY-101047

> <smiles>
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO

> <pd_targets>
{TRPM3,SPHK1,GLA,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,BLM,UBE2N,FTL,NFO,FFP,KMT2A,MEN1,PRKACA,SPHK2,MAPT,GMNN,LMNA,CCR6,TRPM7,POLB,CETP,THRB,MAPK1,SKA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Membrane receptor","Ion channel","Transcription factor",Hydrolase,Kinase,Aminoacyltransferase,T
ransferase,Reader,Protease,"Family A G protein-coupled receptor","Voltage-gated ion channel","Other ion channel","Nuclear receptor","Protein Kinase",Bromodomain,"Cysteine protease","Peptide receptor (
family A GPCR)","Transient receptor potential channel","Pore-forming toxins (proteins and peptides)","Nuclear hormone receptor subfamily 1","AGC protein kinase group","Cysteine protease CA clan","Chem
okine receptor","Nuclear hormone receptor subfamily 1 group A","CMGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKA family","Cysteine protease C1A family","CC chemokine 
receptor","Nuclear hormone receptor subfamily 1 group A member 2","CMGC protein kinase MAPK family","AGC protein kinase PKC alpha subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Sphingosine 1-phosphate turnover","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors","Transient Receptor P
otential channels","Sphingosine kinase","AGC: Containing PKA",PKG,"PKC families","Chemokine receptors",Atypical,"1A. Thyroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein
 kinase A (PKA) family","Alpha kinase family","Mitogen-activated protein kinases (MAP kinases)","ChaK subfamily","ERK subfamily"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction",Metabolism,"DNA Repair","Immune System","Vesicle-mediated transport","Cell Cycle","Neuronal System","Metabolism of proteins","Ion channel transpor
t","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","DNA Double-Strand Break Repair","Innate Immune System","Membrane Trafficking",Mitotic,"Transmission across Chemical Synapses","Signa
ling by GPCR","Base Excision Repair","Signaling by Nuclear Receptors","Post-translational protein modification","Stimuli-sensing channels","Signaling by VEGF","Sphingolipid metabolism","Homology Direc
ted Repair","Toll-like Receptor Cascades","trans-Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S tr
ansition","M Phase","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","NR1H2 and NR1H3-mediated signaling",SUMOylation,"TRP channels","VEGFA-VEGFR2 Pathway","Glycosphingolipid metabolism",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 4 (TLR4) Cascade","Golgi Associated Vesicle Biogenesis","G2/M Transition","Sphingolipid de novo biosyn
thesis","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Resolution of AP sites via the multiple-nucleo
tide patch replacement pathway","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Cascade","V
EGFR2 mediated cell proliferation","HDR through Homologous Recombination (HRR)","MyD88-independent TLR4 cascade","Centrosome maturation","Post NMDA receptor activation events","Activation of the pre-r
eplicative complex","Mitotic Anaphase","Peptide ligand-binding receptors","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma m
embrane","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK
 downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Chemokine receptors bind chemokines","MAP kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","IKK complex r
ecruitment mediated by RIP1","Loss of Nlp from mitotic centrosomes","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{c18-erythro-sphingenine,c18erythrosphingenine,"4-Octadecene-1,3-diol, 2-amino-, (R-(R*,S*-(E)))-","4Octadecene1,3diol, 2amino, (R(R*,S*(E)))","(2S,3R)-2-Amino-4-octadecene-1,3-diol","(2S,3R)2Amino4oc
tadecene1,3diol",MLS-0412588.0001,MLS0412588.0001,sphingosin,(4E)-sphing-4-enine,(4E)sphing4enine,SMR000857107,CHEMBL67166,"D-erythro-Sphingosine, 99+, synthetical","DerythroSphingosine, 99+, syntheti
cal",(-)-D-erythr,()Derythr,EI-155,D-erythro-Sphingosine}

> <pdid>
PD019972

> <targets>
{PKC}

> <classes>
{}

> <pubchem_cids>
{5280335}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8716   -8.2615    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    1.2738   -8.2484    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 21 22  2  0
 12 23  1  0
M  END
> <name>
CCI_2022

> <id>
29215

> <plate>
HYCPK24637

> <well>
G5

> <supplier_cmpd_name>
NQ301

> <ctcr_id>
11800

> <supplier_cmpd_id>
HY-101054

> <smiles>
CC(=O)c1ccc(cc1)NC1=C(C(=O)c2ccccc2C1=O)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NQ301,130089-98-4,130089984,"2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione","2(4acetylanilino)3chloronaphthalene1,4dione","NQ 301",NQ-301,"2-((4-Acetylphenyl)amino)-3-chloro-1,4-naphthalenedione"
,"2((4Acetylphenyl)amino)3chloro1,4naphthalenedione","Compound 211",CBMicro_013906,CBMicro013906,CBMicro-013906,"CBMicro 013906",SCHEMBL6506775,CHEMBL3322530,AOB1669,ZINC275251,BCP24908,EX-A1233,EXA12
33,SMSF00045,T3757}

> <pdid>
PD039568

> <targets>
{arachidonic acid-challenged rabbit platelet aggregation,collagen-challenged rabbit platelet aggregation,U46619-challenged rabbit platelet aggregation,Thrombin}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{781109}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 C   0  0  2  0  0  0
   -9.1017    3.7333    0.0000 N   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -10.3942    1.4790    0.0000 O   0  0
  -11.7017    3.7246    0.0000 C   0  0  2  0  0  0
  -12.9541    2.8859    0.0000 C   0  0
  -14.3882    3.3257    0.0000 N   0  0
  -14.9385    4.7212    0.0000 C   0  0
  -14.1906    6.0214    0.0000 C   0  0
  -12.7077    6.2474    0.0000 C   0  0
  -11.6065    5.2289    0.0000 O   0  0
   -7.7943    1.4868    0.0000 C   0  0
   -7.7893   -0.0132    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 17 28  1  0
 28 29  3  0
 15 30  1  0
 30 31  2  0
 31 12  1  0
M  END
> <name>
CCI_2022

> <id>
29216

> <plate>
HYCPK24633

> <well>
N20

> <supplier_cmpd_name>
Brensocatib

> <ctcr_id>
14021

> <supplier_cmpd_id>
HY-101056

> <smiles>
CN1C(=O)Oc2ccc(cc12)c3ccc(C[C@H](NC(=O)[C@@H]4CNCCCO4)C#N)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD7986,"INS 1007",HY-101056,Brensocatib,Brensocatib}

> <pdid>
PD053904

> <targets>
{Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    3.4983  -20.3490    0.0000 C   0  0
    2.6191  -19.1337    0.0000 C   0  0
    3.2315  -17.7635    0.0000 C   0  0
    2.3519  -16.5475    0.0000 C   0  0
    2.9643  -15.1773    0.0000 C   0  0
    2.0846  -13.9613    0.0000 C   0  0
    2.6971  -12.5911    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7527   -0.1510    0.0000 O   0  0
   -2.9539    2.3210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
CCI_2022

> <id>
29217

> <plate>
HYCPK24645

> <well>
L5

> <supplier_cmpd_name>
TOFA

> <ctcr_id>
11819

> <supplier_cmpd_id>
HY-101068

> <smiles>
CCCCCCCCCCCCCCOc1ccc(o1)C(=O)O

> <pd_targets>
{TDP1,FTL,ACACA,ACACB,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator",Hydrolase,Ligase,Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Carboxylases and decarboxylases",Carboxylases}

> <pathway_reactome>
{"DNA Repair","Vesicle-mediated transport",Disease,Metabolism,"DNA Double-Strand Break Repair","Membrane Trafficking","Diseases of metabolism","Metabolism of lipids","Nonhomologous End-Joining (NHEJ)"
,"trans-Golgi Network Vesicle Budding","Defects in vitamin and cofactor metabolism","Metabolism of steroids","Golgi Associated Vesicle Biogenesis","Defects in biotin (Btn) metabolism","Regulation of c
holesterol biosynthesis by SREBP (SREBF)","Defective HLCS causes multiple carboxylase deficiency","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{ACACA,ACACB}

> <broad_moa>
{"ACAT inhibitor"}

> <synonyms>
{TOFA,54857-86-2,54857862,"5-(Tetradecyloxy)-2-furoic acid","5(Tetradecyloxy)2furoic acid",Olumacostat,"5-(Tetradecyloxy)-2-furancarboxylic acid","5(Tetradecyloxy)2furancarboxylic acid","5-Tetradecylo
xy-2-furonic acid","5Tetradecyloxy2furonic acid","2-Furancarboxylic acid, 5-(tetradecyloxy)-","2Furancarboxylic acid, 5(tetradecyloxy)",UNII-BI12FRY055,UNIIBI12FRY055,RMI-14514,RMI14514,"5-tetradecoxy
furan-2-carboxylic acid","5tetradecoxyfuran2carboxylic acid",AC,T3988}

> <pdid>
PD020497

> <targets>
{ACC1,Acetyl-CoA Carboxylase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{115175}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5933   -6.0050    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 15 19  1  0
  7 20  1  0
M  END
> <name>
CCI_2022

> <id>
29218

> <plate>
HYCPK24642

> <well>
B20

> <supplier_cmpd_name>
Monastrol

> <ctcr_id>
13456

> <supplier_cmpd_id>
HY-101071A

> <smiles>
CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C

> <pd_targets>
{KIF11,CYP2C9,CYP3A4,ALOX15,CYP2C19,ALDH1A1,MAPK1,HPGD,CYP1A2}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Cytochrome P450",Oxidoreductase,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1","Cytochrome P450 family 2C",
"Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2C19","CMGC protein kinase MAPK family","Cytochrome P45
0 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Kinesins,"Cytochrome P450","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","CYP3 family",Lipoxygenases,"CMGC: Containing CDK",MAPK
,GSK3,"CLK families","Prostaglandin synthases","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport",Metabolism,"Immune System","Membrane Trafficking","Biological oxidations","Metabolism of lipids","Innate Immune System","Intra-Golgi and retrograde Golgi-to-ER traffic","
Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Golgi-to-ER retrograde transport","Cytochrome P450 - arranged by su
bstrate type","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","COPI-dependent Golgi-to-ER retrograde traffic",Xenobiotic
s,"Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Bio
synthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases",
"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{KIF11}

> <broad_moa>
{"kinesin inhibitor"}

> <synonyms>
{monastrol,329689-23-8,329689238,254753-54-3,254753543,(+/-)-Monastrol,(+/)Monastrol,"( inverted exclamation markA)-Monastrol","( inverted exclamation markA)Monastrol",CHEBI:75382,(4R)-MONASTROL,(4R)M
ONASTROL,SR-01000357662,SR01000357662,MFCD00813077,Probes1_000001,Probes1000001,Probes1-000001,"Probes1 000001",Probes1_000042,Probes1000042,Probes1-000042,"Probes1 000042",Probes1_000312,Probes100031
2,Probes1-000312,"Probes1 000312",Probes2_000257,Probes2000257,Probes2-000257,"Probes2 000257",Probes2_000376,Probes2000376,Probes2-000376,"Probes2 000376",Lopac0_000821,Lopac0000821,Lopac0-000821,"Lo
pac0 000821",Oprea1_48,Oprea148,Oprea1-48,"Oprea1 48",T4048,Monastrol}

> <pdid>
PD006300

> <targets>
{Eg5,Apoptosis,Kinesin}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{2987927}

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    7.6943   -1.8787    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    7.8011    1.4852    0.0000 O   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    3.8933   -3.7570    0.0000 P   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1912   -4.5090    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    1.2704   -2.2385    0.0000 P   0  0
   -0.0294   -2.9873    0.0000 O   0  0
   -0.0281   -1.4875    0.0000 O   0  0
    1.2713   -0.7385    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
29219

> <plate>
HYCPK24633

> <well>
G21

> <supplier_cmpd_name>
L-690330 (hydrate)

> <ctcr_id>
13957

> <supplier_cmpd_id>
HY-101075A

> <smiles>
O.CC(Oc1ccc(O)cc1)(P(=O)(O)O)P(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101075A,"L-690330 (hydrate)","L-690330 (hydrate)"}

> <pdid>
PD021955

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
29220

> <plate>
HYCPK24643

> <well>
N18

> <supplier_cmpd_name>
LY294002

> <ctcr_id>
4842

> <supplier_cmpd_id>
HY-10108

> <smiles>
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4

> <pd_targets>
{BLM,LMNA,GMNN,ALDH1A1,SMN1,PMP22,KDM4E,PIK3CD,PIK3CB,PRKDC,PIK3CA,MTOR,PIK3CG,PLK1,PIK3R1,PIK3R2,PIK3C2B,PIM3,CYP2D6,CYP1A2,PIM1,NFKB1,CYP2C19,CYP3A4,PLK3,PDE2A,TSHR,BRD3,PLK2,HIF1A,ALOX15,THPO,CYP2C
9,BRD4,BRD2,PIK3C2A,HSD17B10,CDK8,PDE3A,PDE3B,GSK3B,CSNK2A1,CSNK2A2,CSNK2B,HTR2B,PDE5A,HTR2A,CACNA1C,CACNB2,HTR2C}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Transcription factor","Ion channel",Oxidoreductase,Reader,Eraser,Transferas
e,Kinase,Protease,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Lysine demethylase","Protein Kinase","
Cysteine protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Phosphodiesterase 2","Peptide receptor (family A GPCR)",Bromodomain,"Phosphodiesterase 3","Small mo
lecule receptor (family A GPCR)","Phosphodiesterase 5","Voltage-gated calcium channel","Tudor domain","Jumonji domain-containing","Atypical protein kinase group","Other protein kinase group","CAMK pro
tein kinase group","Cysteine protease CA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Phosphodiesterase 2A","Glycohormone rece
ptor","CMGC protein kinase group","Phosphodiesterase 3A","Monoamine receptor","Phosphodiesterase 5A","Atypical protein kinase PIKK family","Other protein kinase PLK family","CAMK protein kinase PIM fa
mily","Cysteine protease C1A family","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2C9","CMGC protein kinase CDK family","CMGC protein kinas
e GSK family","Other protein kinase CK2 family","Serotonin receptor","Atypical protein kinase FRAP subfamily","Other protein kinase PLK2","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Catalytic receptors","Glycerophospholipid turnover","Cytochrome P450","Cyclic nucleotide turnover/signalling","G protein-couple
d receptors","Eicosanoid turnover","1.14.11.- Histone demethylases","Lipid modifying kinases",Atypical,"Receptor kinases","Phosphatidylinositol kinases","CAMK: Calcium/calmodulin-dependent protein kin
ases","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Glycoprotein hormone receptors","Enzymatic bromodomain-containing protein
s",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinase
s (PIKK) family","Other protein kinases","Phosphatidylinositol-4-phosphate 3-kinase family","PIM family","Bromodomain kinase (BRDK) family","Cyclin-dependent kinase (CDK) family","Glycogen synthase ki
nase (GSK) family","Other PIKK family kinases","FRAP subfamily","Polo-like kinase (PLK) family","CDK8 subfamily","GSK subfamily"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle",Metabolism,"Metabolism of RNA","Developmental Biology","Immune System","Signal Transduction",Disease,"Gene expression (Transcription)",Hemostasis,"Cellular responses to exte
rnal stimuli","DNA Double-Strand Break Repair",Mitotic,"Biological oxidations","Metabolism of non-coding RNA","Nervous system development","Cytokine Signaling in Immune system","Signaling by Receptor 
Tyrosine Kinases","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Metabolism of lipids","Platelet homeostas
is","Infectious disease","Cellular responses to stress","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Signaling by GPCR","Homology Directed Repair","M 
Phase","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","snRNP Assembly","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","
Signaling by Insulin receptor","Cytosolic sensors of pathogen-associated DNA","Signaling by FGFR in disease","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","FLT3 si
gnaling in disease","Biosynthesis of specialized proresolving mediators (SPMs)","Nitric oxide stimulates guanylate cyclase","Leishmania infection","Cellular response to hypoxia","Platelet Aggregation 
(Plug Formation)","SARS-CoV Infections","Branched-chain amino acid catabolism","Signaling by NOTCH1 in Cancer","GPCR ligand binding","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","Mitotic Metaphase and Anaphase","G1/S Transition","Ethanol oxidation",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","STING mediated induction of 
host immune responses","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Cytochrome P450 - arranged by substrate type","Signaling by FLT3 ITD and 
TKD mutants","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","cGMP effects","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible F
actor Alpha","Biosynthesis of DPA-derived SPMs","Potential therapeutics for SARS","Transcriptional regulation by RUNX3","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-1 Infection","C
lass A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Interleukin receptor SHC signaling","IRS-mediated sign
alling","IRF3-mediated induction of type I IFN","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome maturation",Xenobiotics,"STAT5 a
ctivation downstream of FLT3 ITD mutants","Interleukin-1 signaling","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","RUNX3
 regulates p14-ARF","Synthesis of PIPs at the early endosome membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-1 Genome Replication and Transcription","Amine ligand-binding
 receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation"
,"Loss of proteins required for interphase microtubule organization from the centrosome","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent 
MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","ADORA2B mediated anti-inflammatory cytokines production","CD163 mediating an anti-inflamm
atory response","Biosynthesis of DPAn-3-derived protectins and resolvins","Replication of the SARS-CoV-1 genome","Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange"
,"Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{AKT1,CHEK1,GSK3B,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM1,PLK1,PRKCA,PRKDC,ROCK1,RPS6KB1,SGK1}

> <broad_moa>
{"DNA dependent protein kinase inhibitor","mTOR inhibitor","phosphodiesterase inhibitor","PI3K inhibitor","PLK inhibitor"}

> <synonyms>
{154447-36-6,154447366,LY294002,"LY 294002",LY-294002,2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one,2(4Morpholinyl)8phenyl4H1benzopyran4one,2-morpholino-8-phenyl-4H-chromen-4-one,2morpholino8phenyl
4Hchromen4one,2-morpholin-4-yl-8-phenyl-4H-chromen-4-one,2morpholin4yl8phenyl4Hchromen4one,UNII-31M2U1DVID,UNII31M2U1DVID,2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one,2(morpholin4yl)8phenyl4Hchromen4o
ne,31M2U1DV,T4079,T2008,"EMD 440202",S1105,ST-420,"LY-294002 hydrochloride",440202}

> <pdid>
PD007784

> <targets>
{PI3K,"PI 3-K",Apoptosis,Autophagy,"Casein Kinase",DNA-PK}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{3973}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 S   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 N   0  3
   -5.1932    3.0130    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 16  1  0
M  CHG  4   1  -1   2   1  14   1  15  -1
M  END
> <name>
CCI_2022

> <id>
29221

> <plate>
HYCPK24645

> <well>
A8

> <supplier_cmpd_name>
NSC 228155

> <ctcr_id>
2950

> <supplier_cmpd_id>
HY-101084

> <smiles>
[O-][N+](=O)c1ccc(Sc2cccc[n+]2[O-])c3nonc13

> <pd_targets>
{RGS7,RECQL,TGR,HTT,RORC,RGS19,MAPT,ALDOA,ALD,BLM,NSD2,REP,GLMU,DNAB,CYSH,GAPDH,ALDH1A1,L3MBTL1,NPSR1,IDO1,RGS16,RGS4,RECA,PYK,FFP,HSP90AA1,CASP6,RGS8,TLR9,KMT2A,MEN1,MAPK1,POLB,BLA(TEM-2)}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Other cytosolic protein","Epigenetic regulator","Membrane receptor","Nuclear receptor",Lyase,Writer,Transferase,Oxidoreductase,Reader,"Family A G
 protein-coupled receptor",Protease,"Toll-like and Il-1 receptors",Kinase,Hydrolase,"Nuclear hormone receptor subfamily 1","Protein methyltransferase","Methyl-lysine/arginine binding protein","Peptide
 receptor (family A GPCR)","Cysteine protease",Bromodomain,"Protein Kinase","Nuclear hormone receptor subfamily 1 group F","SET domain","MBT domain","Short peptide receptor (family A GPCR)","Cysteine 
protease CD clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cysteine protease C14 family","CMGC protein kinase MAPK family","CMGC pro
tein kinase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Regulators of G protein Signaling (RGS) proteins","Nuclear hormone receptors","Anti-infective targets","G protein-coupled receptors","1.13.11.- Dioxygenases
","Heat shock proteins","Peptidases and proteinases","Catalytic receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","R7 family","1F. Retinoic acid-related orphans","RZ family","Viral prote
in targets","Neuropeptide S receptor","R4 family","CD: Cysteine (C) Peptidases","Pattern recognition receptors","2.1.1.43 Histone methyltransferases (HMTs)","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Coronavirus (CoV) proteins","C14: Caspase","Toll-like receptor family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Neuronal System",Hemostasis,"DNA Repair",Disease,Metabolism,"Cell Cycle","Immune System","Protein folding","RNA Polym
erase II Transcription","Signaling by GPCR","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","DNA Double-Strand Break Repair","Infectious disease","Metabolism 
of carbohydrates","Biological oxidations","Metabolism of amino acids and derivatives",Mitotic,"Innate Immune System","Base Excision Repair","Chaperonin-mediated protein folding","Generic Transcription
 Pathway","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Response to elevated platelet cytosolic Ca2+","Homology Directed Repair","SARS-CoV Infections"
,"Glucose metabolism","Phase I - Functionalization of compounds","Leishmania infection","Tryptophan catabolism","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Resolution of Abasic Sites (AP s
ites)","Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","G alpha (i) signalling events","Activation of N
MDA receptors and postsynaptic events","Platelet degranulation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SARS-CoV-2 Infection",Gluconeogenesis,"Ethanol oxidation"
,"Transcriptional Regulation by TP53","Leishmania parasite growth and survival","G2/M Transition","Toll Like Receptor 7/8 (TLR7/8) Cascade","Transcriptional regulation by RUNX1","Toll Like Receptor 5 
(TLR5) Cascade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Post 
NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Processing of DNA double-strand break ends","SARS-CoV-2 Genome Replication and Transcription","Regulation of TP53 Activit
y","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","TP53 Regulates Transcription of Cell Death Genes","MyD88 dependent cascade initiated on endosome","RUNX
1 regulates genes involved in megakaryocyte differentiation and platelet function","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK dow
nstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Methylation","ADORA2B mediated anti-inflammatory cytokines p
roduction","Loss of proteins required for interphase microtubule organization from the centrosome","TP53 Regulates Transcription of Caspase Activators and Caspases","TRAF6 mediated induction of NFkB a
nd MAP kinases upon TLR7/8 or 9 activation","MAP kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear even
ts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC228155,113104-25-9,113104259,NSC-228155,"NSC 228155",MLS000756562,"2-((7-Nitrobenzo(c)(1,2,5)oxadiazol-4-yl)thio)pyridine 1-oxide","2((7Nitrobenzo(c)(1,2,5)oxadiazol4yl)thio)pyridine 1oxide",CHEMB
L505670,cid_313619,cid313619,cid-313619,"cid 313619",SCHEMBL22773985,BDBM25469,HMS2796J10,EX-A3226,EXA3226,ZINC1757986,7-nitro-4-(1-oxidopyridin-1-ium-2-y,7nitro4(1oxidopyridin1ium2y,T6908}

> <pdid>
PD060682

> <targets>
{EGFR,Epigenetic Reader Domain,Histone Acetyltransferase}

> <classes>
{Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{313619}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.6408    0.8580    0.0000 C   0  0
   -3.1909    2.2347    0.0000 C   0  0
   -4.6863    2.1174    0.0000 C   0  0
   -5.0368    0.6589    0.0000 N   0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.6614    3.2549    0.0000 C   0  0
   -5.1628    4.6696    0.0000 O   0  0
   -7.1368    2.9796    0.0000 N   0  0
   -8.1136    4.1190    0.0000 C   0  0
   -9.5889    3.8437    0.0000 C   0  0
  -10.5657    4.9832    0.0000 C   0  0
  -12.0411    4.7079    0.0000 N   0  0
  -13.1110    5.7409    0.0000 C   0  0
  -14.4269    5.0209    0.0000 C   0  0
  -14.1488    3.5469    0.0000 N   0  0
  -12.6610    3.3559    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
M  END
> <name>
CCI_2022

> <id>
29222

> <plate>
HYCPK24645

> <well>
D8

> <supplier_cmpd_name>
SKL2001

> <ctcr_id>
11686

> <supplier_cmpd_id>
HY-101085

> <smiles>
c1coc(c1)c1cc(no1)C(=O)NCCCn1ccnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SKL2001,909089-13-0,909089130,"SKL 2001","SKL2001 free base","5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide","5(furan2yl)N(3imidazol1ylpropyl)1,2oxazole3carboxamide",SKL-2001,N-(
3-(1H-imidazol-1-yl)propyl)-5-(furan-2-yl)isoxazole-3-carboxamide,N(3(1Himidazol1yl)propyl)5(furan2yl)isoxazole3carboxamide,"Wnt Agonist II",SCHEMBL1178443,BCP19782,EX-A1997,EXA1997,T6989}

> <pdid>
PD016449

> <targets>
{Wnt/¦Â-catenin,Wnt,²-catenin}

> <classes>
{Cytoskeletal Signaling,Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{16003447}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   16.8531   -1.9300    0.0000 K   0  3
    6.8386   -4.4700    0.0000 S   0  0
    8.0476   -5.3578    0.0000 C   0  0
    8.0400   -6.8578    0.0000 S   0  0
    9.2656   -4.4823    0.0000 N   0  0
    8.8094   -3.0534    0.0000 C   0  0
    9.6900   -1.8391    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
   10.6892   -4.9496    0.0000 C   0  0
   11.8081   -3.9494    0.0000 C   0  0
   13.2341   -4.4174    0.0000 C   0  0
   14.3525   -3.4178    0.0000 O   0  0
   13.5411   -5.8857    0.0000 O   0  5
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  CHG  4   1   1  21   1  23  -1  28  -1
M  END
> <name>
CCI_2022

> <id>
29223

> <plate>
HYCPK24645

> <well>
D12

> <supplier_cmpd_name>
KYA1797K

> <ctcr_id>
11682

> <supplier_cmpd_id>
HY-101090

> <smiles>
[K+].S1C(=S)N(C(=O)/C/1=C/c1oc(cc1)c1ccc(cc1)[N+](=O)[O-])CCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KYA1797K,1956356-56-1,1956356561,"KYA 1797K",EX-A2498,EXA2498,s8327,"KYA1797K potassium salt, >=98 (HPLC)",A16353,T6868}

> <pdid>

> <targets>
{Wnt/¦Â-catenin,Wnt,²-catenin}

> <classes>
{Cytoskeletal Signaling,Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{119057297}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0  2  0  0  0
   -6.4964   -0.7591    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6967    3.7417    0.0000 O   0  0
  -11.6946    5.2425    0.0000 C   0  0
  -12.9929    5.9956    0.0000 C   0  0
  -12.9908    7.4956    0.0000 F   0  0
  -14.2932    5.2478    0.0000 F   0  0
  -14.2907    6.7476    0.0000 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 17 24  1  0
 24 25  2  0
 25 14  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
M  END
> <name>
CCI_2022

> <id>
29224

> <plate>
HYCPK24641

> <well>
M4

> <supplier_cmpd_name>
MK-8998

> <ctcr_id>
15340

> <supplier_cmpd_id>
HY-101096

> <smiles>
CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MK-8998,HY-101096,Suvecaltamide,MK-8998}

> <pdid>
PD103155

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
CCI_2022

> <id>
29225

> <plate>
HYCPK24633

> <well>
F15

> <supplier_cmpd_name>
AR7

> <ctcr_id>
11812

> <supplier_cmpd_id>
HY-101106

> <smiles>
Cc1ccc(cc1)C1=Nc2c(cc(cc2)Cl)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{80306-38-3,80306383,AR-7,AR7,"7-Chloro-3-(p-tolyl)-2H-benzo(b)(1,4)oxazine","7Chloro3(ptolyl)2Hbenzo(b)(1,4)oxazine","7-chloro-3-p-tolyl-2H-benzo(b)(1,4)oxazine","7chloro3ptolyl2Hbenzo(b)(1,4)oxazine
","Atypical retinoid 7",CHEMBL554764,SCHEMBL12206685,BCP25687,EX-A1249,EXA1249,MFCD27978377,s6605,ZINC42963264,AKOS032946191,CS-6249,CS6249,NCGC00347937-01,NCGC0034793701,T3955}

> <pdid>
PD060852

> <targets>
{RAR¦Á,RAR/RXR}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{44250175}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0928    0.7442    0.0000 O   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18  6  1  0
 18 19  2  0
 19  2  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
29226

> <plate>
HYCPK24643

> <well>
N4

> <supplier_cmpd_name>
TG100-115

> <ctcr_id>
1500

> <supplier_cmpd_id>
HY-10111

> <smiles>
Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4

> <pd_targets>
{PIK3CA,PIK3CB,PIK3CD,AAK1,COQ8A,DYRK1A,MAP3K7,PIK3CG,EGFR,TNNI3K,ABL1,BRSK1,TYK2,STK16,PRKD3,MKNK2,CSNK1G1,TTK,MAP2K4,BRAF,CLK2,CSNK1A1,BRSK2,SRPK3,MAP3K19,CSNK1D,PTK6,RIOK1,CSNK1A1L,CLK1,ERBB2,LATS2
,GRK4,SRPK1,CSNK1G3,NEK1,PI4KB,PIK3C2G,MTOR,CSNK2A2,ERBB4,JAK1,MAP2K3,RPS6KA1,DYRK2,TAOK3,BMP2K,RIOK2,RIPK4,TAOK1,DYRK1B,RIPK2,MKNK1,CSNK1G2,PIP4K2B,LCK,CLK3,LATS1,RPS6KA6,CLK4,GAK,PIP4K2C,CSNK1E,PIP5
K1C,TRPM6,PIP5K1A,CSNK2A1,PIK3C2B,COQ8B,OXSR1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,Kinase,"Voltage-gated ion channel","Protein Kinase","Transient receptor potential channel","Other protein kinase group","Atypical protein kinase group","CMGC protein 
kinase group","TKL protein kinase group","TK protein kinase group","CAMK protein kinase group","CK1 protein kinase group","STE protein kinase group","AGC protein kinase group","Other protein kinase NA
K family","CMGC protein kinase DYRK family","TKL protein kinase MLK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Abl family","CAMK protein kinase CAMK1 family","Tyrosine prot
ein kinase JakA family","CAMK protein kinase PKD family","CAMK protein kinase MAPKAPK family","CK1 protein kinase CK1 family","Other protein kinase TTK family","STE protein kinase STE7 family","TKL pr
otein kinase RAF family","CMGC protein kinase CLK family","CMGC protein kinase SRPK family","STE protein kinase STE11 family","Tyrosine protein kinase Src family","Atypical protein kinase RIO family",
"AGC protein kinase NDR family","AGC protein kinase GRK family","Other protein kinase NEK family","Atypical protein kinase PIKK family","Other protein kinase CK2 family","AGC protein kinase RSK family
","STE protein kinase STE20 family","TKL protein kinase RIPK family","Atypical protein kinase ABC1 family","CMGC protein kinase Dyrk1 subfamily","TKL protein kinase TAK1 subfamily","TKL protein kinase
 HH498 subfamily","CAMK protein kinase BRSK subfamily","CAMK protein kinase MNK subfamily","Atypical protein kinase RIO1 subfamily","CK1 protein kinase CK1-a","AGC protein kinase GRK subfamily","CK1 p
rotein kinase CK1-g","Atypical protein kinase FRAP subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase TAO subfamily","Atypical protein kinase RIO2 
subfamily","Atypical protein kinase ABC1-A subfamily","STE protein kinase FRAY subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependen
t protein kinases","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Phosphatidylinositol-4,"5-bisphosphate 3-kinase 
family","Other protein kinases","ABC1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","CAMK-like (CAMKL) family
","Protein kinase D (PKD) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Casein kinase 1 (CK1) family","STE7 family","CLK family","SRPK family","STE20 family","RIO family","NDR family","G p
rotein-coupled receptor kinases (GRKs)","1-phosphatidylinositol 4-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","RSK
 family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Alpha kinase family","NAK family","ABC1-B
 subfamily","Dyrk1 subfamily","Mixed Lineage Kinase (MLK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","BRSK subfamily","MKN subfamily","TTK family","RAF family",
"STE20 subfamily","RIO1 subfamily","GRK4 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","FRAP subfamily","Casein kinase 2 (CK2) family","RSK subfamily","Dyrk2 subfamily","TAO
 subfamily","Numb-associated kinase (NAK) family","RIO2 subfamily","Receptor interacting protein kinase (RIPK) family","ChaK subfamily","FRAY subfamily","TAK1 subfamily","Type I RTKs: ErbB (epidermal 
growth factor) receptor family","HH498 subfamily","Abl family","Janus kinase (JakA) family","Src family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Vesicle-mediated transport","Cell Cycle",Metabolism,"Metabolism of RNA","Developmental Biology","Gene expression (Transcription)","Neuronal System","Tra
nsport of small molecules","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Membrane T
rafficking",Mitotic,"Innate Immune System","Metabolism of lipids","Signaling by GPCR","Infectious disease","rRNA processing","Nervous system development","Signaling by Hippo","RNA Polymerase II Transc
ription","Transmission across Chemical Synapses","Ion channel transport","Signaling by FGFR in disease","Signaling by Insulin receptor","Signaling by Interleukins","Clathrin-mediated endocytosis","Mit
otic G1 phase and G1/S transition","Toll-like Receptor Cascades","Phospholipid metabolism","GPCR downstream signalling","Leishmania infection","Interferon Signaling","Sphingolipid metabolism","Signali
ng by NTRKs","Signaling by WNT in cancer","Mitotic G2-G2/M phases","rRNA processing in the nucleus and cytosol","Axon guidance","Generic Transcription Pathway","Neurotransmitter receptors and postsyna
ptic signal transmission","M Phase","Signaling by FGFR","HIV Infection","trans-Golgi Network Vesicle Budding","Stimuli-sensing channels","Signaling by FGFR1 in disease","Insulin receptor signalling ca
scade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Cargo recognition for clathrin-mediated endocytosis","G0 and Early G1","Toll Like Receptor 4 (TLR4) Cascade","PI Metabolism","G alpha (q) sig
nalling events","Parasite infection","Interferon alpha/beta signaling","Sphingolipid de novo biosynthesis","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","Signaling by AMER1 mutants
","G2/M Transition","G1 Phase","Major pathway of rRNA processing in the nucleolus and cytosol","Semaphorin interactions","G alpha (i) signalling events","Transcriptional Regulation by TP53","Activatio
n of NMDA receptors and postsynaptic events","Antiviral mechanism by IFN-stimulated genes","Mitotic Metaphase and Anaphase","Signaling by FGFR4","Host Interactions of HIV factors","Golgi Associated Ve
sicle Biogenesis","TRP channels","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signaling","MyD88-independent TLR4 cascade","Synthesis of PIPs at the plasma mem
brane","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phagocytosis","Regulation of IFNA signaling","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","Truncations of AME
R1 destabilize the destruction complex","Centrosome maturation","Cyclin D associated events in G1","Sema4D in semaphorin signaling","Visual phototransduction","Synthesis of PIPs at the Golgi membrane"
,"Regulation of TP53 Activity","Post NMDA receptor activation events","ISG15 antiviral mechanism","Mitotic Anaphase","Negative regulation of FGFR4 signaling","The role of Nef in HIV-1 replication and 
disease pathogenesis","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","EGFR Tran
sactivation by Gastrin","FCGR3A-mediated phagocytosis","MAP kinase activation","Prolonged ERK activation events","Loss of proteins required for interphase microtubule organization from the centrosome"
,"Sema4D induced cell migration and growth-cone collapse","The phototransduction cascade","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","Long-te
rm potentiation","Separation of Sister Chromatids","Spry regulation of FGF signaling","Regulation of TP53 Activity through Acetylation","Nef-mediates down modulation of cell surface receptors by recru
iting them to clathrin adapters","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","JNK (c-Jun kinases) 
phosphorylation and  activation mediated by activated human TAK1","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototransduction casca
de","Regulation of TP53 Degradation","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated by MAP kinases","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regul
ation","RSK activation","CREB phosphorylation"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{G10011,TG100-115,TG100115,677297-51-7,677297517,TG-100115,"3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol","3,3'(2,4diaminopteridine6,7diyl)diphenol","3,3'-(2,4-DIAMINO-6,7-PTERIDINEDIYL)BISPHENOL","3,
3'(2,4DIAMINO6,7PTERIDINEDIYL)BISPHENOL","6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine","6,7Bis(3hydroxyphenyl)pteridine2,4diamine","3-(2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl)phenol","3(2,4diam
ino7(3hydroxyphenyl)pteridin6yl)phenol",TG-100-115,UN,T2672,S1352}

> <pdid>
PD003378

> <targets>
{NULL,PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{10427712}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.2632   -1.8991    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.5215   -0.3428    0.0000 C   0  0
   -3.0090    1.0669    0.0000 F   0  0
   -4.9987   -0.6035    0.0000 F   0  0
   -4.4860    0.8060    0.0000 F   0  0
   -3.8619   -2.2716    0.0000 C   0  0
   -5.1615   -1.5226    0.0000 F   0  0
   -5.1605   -3.0224    0.0000 F   0  0
   -3.8613   -3.7716    0.0000 F   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -1.3062   -9.7509    0.0000 Cl  0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
29227

> <plate>
HYCPK24637

> <well>
I22

> <supplier_cmpd_name>
GLP-1R Antagonist 1

> <ctcr_id>
14711

> <supplier_cmpd_id>
HY-101116

> <smiles>
CN1C(=O)N(C)C(=O)C2=C1NC(=NC2(C(F)(F)F)C(F)(F)F)c3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101116,"GLP-1R Antagonist 1","GLP-1R Antagonist 1"}

> <pdid>
PD124440

> <targets>
{Glucagon Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -5.7434   -5.3044    0.0000 F   0  0
   -4.6579   -4.2692    0.0000 C   0  0
   -5.0121   -2.8117    0.0000 F   0  0
   -6.0972   -3.8470    0.0000 F   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0  1  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -7.7834   -3.0185    0.0000 C   0  0
   -9.0852   -2.2736    0.0000 C   0  0
   -9.0912   -0.7738    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 11  1  0
 19 14  1  0
 17 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  1
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
29228

> <plate>
HYCPK24633

> <well>
H7

> <supplier_cmpd_name>
TP-3654

> <ctcr_id>
12798

> <supplier_cmpd_id>
HY-101126

> <smiles>
FC(F)(F)c1cccc(c1)c2cnc3ccc(nn23)N[C@H]4CC[C@@H](CC4)C(C)(C)O

> <pd_targets>
{PIM1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","FLT3 signaling in disease","Signaling by FLT3 ITD and TKD mutants","STAT5 activation downstream of FLT3 ITD
 mutants"}

> <broad_targets>
{}

> <broad_moa>
{1,4,"5-trisphosphate inhibitor"}

> <synonyms>
{P365,EOB0N7BOY4,SGI-9481,SGI9481,TP-3654,TP3654,1361951-15-6,1361951156,UNII-EOB0N7BOY4,UNIIEOB0N7BOY4,SCHEMBL102560,CHEMBL3975308,SCHEMBL19986953,SCHEMBL20794171,SCHEMBL22421478,BDBM242374,BCP30070,
EX-A1828,EXA1828,NSC805149,AKOS032960444,CS-6293,CS6293,NSC-805149,SB17245,"TP3654; TP 3654",BS-15262,BS15262,T4523}

> <pdid>
PD063652

> <targets>
{Pim 1,Pim 3,Pim}

> <classes>
{JAK/STAT signaling,JAK/STAT Signaling}

> <pubchem_cids>
{66598080}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   -1.9940    0.0787    0.0000 C   0  0
   -2.2573    1.5554    0.0000 C   0  0  2  0  0  0
   -2.5206    3.0321    0.0000 O   0  0
   -3.6687    2.0656    0.0000 C   0  0
   -4.8169    1.0991    0.0000 O   0  0
   -6.2284    1.6093    0.0000 C   0  0
   -6.4916    3.0860    0.0000 O   0  0
   -7.3765    0.6427    0.0000 C   0  0
   -8.7880    1.1506    0.0000 C   0  0
   -9.9335    0.1822    0.0000 C   0  0
   -9.6677   -1.2940    0.0000 C   0  0
   -8.2563   -1.8019    0.0000 C   0  0
   -7.1108   -0.8336    0.0000 C   0  0
   -1.1091    2.5219    0.0000 C   0  0  2  0  0  0
   -1.3724    3.9986    0.0000 O   0  0
    0.3100    2.0400    0.0000 C   0  0  1  0  0  0
   -1.4200    1.1200    0.0000 N   0  0
   -1.5500   -0.7600    0.0000 C   0  0
   -2.8957   -1.4227    0.0000 O   0  0
    0.0600   -1.8300    0.0000 C   0  0  1  0  0  0
   -1.2894   -2.4851    0.0000 O   0  0
    1.8500   -0.9800    0.0000 N   0  0
    1.9600    0.9700    0.0000 C   0  0
    3.2976    1.6488    0.0000 O   0  0
   -0.4800   -1.0900    0.0000 C   0  0
   -1.9773   -1.1806    0.0000 C   0  0
   -0.1000   -0.4100    0.0000 C   0  0
    0.0000    0.4300    0.0000 C   0  0
   -0.4000    1.1200    0.0000 O   0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 16  1  0
 23 24  2  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 16  1  0
M  END
> <name>
CCI_2022

> <id>
29229

> <plate>
HYCPK24645

> <well>
N13

> <supplier_cmpd_name>
Bicyclomycin benzoate

> <ctcr_id>
15840

> <supplier_cmpd_id>
HY-101128

> <smiles>
C[C@](O)(COC(=O)c1ccccc1)[C@H](O)[C@@]23NC(=O)[C@@](O)(NC2=O)C(=C)CCO3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FR2054,HY-101128,"Bicyclomycin benzoate","Bicyclomycin benzoate"}

> <pdid>
PD018878

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
   10.1969    0.3738    0.0000 H   0  3
    7.6969    0.3738    0.0000 Cl  0  5
    3.8919   -5.2525    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 N   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  1  0
 27 28  2  0
 28 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
29230

> <plate>
HYCPK24645

> <well>
N9

> <supplier_cmpd_name>
PI-103 (Hydrochloride)

> <ctcr_id>
8356

> <supplier_cmpd_id>
HY-10115A

> <smiles>
[H+].[Cl-].Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2

> <pd_targets>
{CLK4,CDK7,PIP4K2C,JAK1,MYLK,PIK3CA,BRAF,DAPK2,PIK3CD,PIK3R1,RIOK2,PIK3CG,MTOR,PIK3CB,PRKDC,FLT3,TYK2,DYRK1B,PIM3,MAP3K19,PIK3C2B,DAPK3,PIK3C2G,LIMK2,RAF1,CDC42BPA,DAPK1,HIPK2,CSNK2A2,CLK3,DYRK2,PIK3C
2A,CHUK,CLK1,CLK2,CSNK2A1,PI4KB,HIPK3,HIPK1,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","Atypical protein kinase group","STE protein ki
nase group","AGC protein kinase group","Other protein kinase group","CMGC protein kinase CLK family","CMGC protein kinase CDK family","Tyrosine protein kinase JakA family","CAMK protein kinase MLCK fa
mily","TKL protein kinase RAF family","CAMK protein kinase DAPK family","Atypical protein kinase RIO family","Atypical protein kinase PIKK family","Tyrosine protein kinase PDGFR family","CMGC protein 
kinase DYRK family","CAMK protein kinase PIM family","STE protein kinase STE11 family","TKL protein kinase LISK family","AGC protein kinase DMPK family","Other protein kinase CK2 family","Other protei
n kinase IKK family","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO2 subfamily","Atypical protein kinase FRAP subfamily","CMGC protein kinase Dyrk1 subfamily","TKL protein kinase LI
MK subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase Dyrk2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein
 kinases",Atypical,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CLK family","Cyclin-dependent kinase (CDK) family","Type II PIP kinase
s (1-phosphatidylinositol-5-phosphate 4-kinase family)","TK: Tyrosine kinase","Myosin Light Chain Kinase (MLCK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","TKL: Tyrosine kinase-li
ke","Death-associated kinase (DAPK) family","RIO family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family",
"PIM family","STE20 family","Phosphatidylinositol-4-phosphate 3-kinase family","DMPK family","Other protein kinases","1-phosphatidylinositol 4-kinase family","CDK7 subfamily","Non-receptor tyrosine ki
nases (nRTKs)","RAF family","RIO2 subfamily","FRAP subfamily","Other PIKK family kinases","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","STE20 subfamily","LIM domain kinase (LISK) family","GEK 
subfamily","HIPK subfamily","Casein kinase 2 (CK2) family","Dyrk2 subfamily","IKK family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","LIMK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Immune System","Signal Transduction","Programmed Cell Death","Metabolism of RNA",Metabolism,"Developmental Biology","Infectious disease","RNA Polymerase II 
Transcription","Cytokine Signaling in Immune system","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinas
es",Apoptosis,"rRNA processing","Metabolism of lipids","Innate Immune System","Nervous system development","MAPK family signaling cascades","HIV Infection","Generic Transcription Pathway","Interferon 
Signaling","RHO GTPase Effectors","Signaling by FGFR in disease","Signaling by NTRKs","Caspase activation via extrinsic apoptotic signalling pathway","rRNA processing in the nucleus and cytosol","Phos
pholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Cytosolic sensors of pathogen-associated DNA","Axon guidance","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","H
IV Life Cycle","Transcriptional Regulation by TP53","Antiviral mechanism by IFN-stimulated genes","RHO GTPases activate PAKs","Signaling by FGFR1 in disease","Signaling by NTRK1 (TRKA)","Caspase activ
ation via Dependence Receptors in the absence of ligand","Major pathway of rRNA processing in the nucleolus and cytosol","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin rec
eptor signalling cascade","STING mediated induction of host immune responses","Interferon alpha/beta signaling","Semaphorin interactions","RAF/MAP kinase cascade","Toll Like Receptor 4 (TLR4) Cascade"
,"Late Phase of HIV Life Cycle","Regulation of TP53 Activity","ISG15 antiviral mechanism","FGFR1 mutant receptor activation","Signalling to ERKs","Synthesis of PIPs at the plasma membrane","Interleuki
n receptor SHC signaling","IRS-mediated signalling","IRF3-mediated induction of type I IFN","Regulation of IFNA signaling","Synthesis of PIPs at the Golgi membrane","Sema4D in semaphorin signaling","N
egative regulation of MAPK pathway","Synthesis of PIPs at the early endosome membrane","MyD88-independent TLR4 cascade","Transcription of the HIV genome","Regulation of TP53 Activity through Acetylati
on","Signaling by cytosolic FGFR1 fusion mutants","Prolonged ERK activation events","Regulation of TP53 Expression and Degradation","PI3K Cascade","Sema4D induced cell migration and growth-cone collap
se","Negative feedback regulation of MAPK pathway","Regulation of TP53 Activity through Phosphorylation","TRIF(TICAM1)-mediated TLR4 signaling","HIV Transcription Elongation","PI5P Regulates TP53 Acet
ylation","ARMS-mediated activation","Regulation of TP53 Degradation","IKK complex recruitment mediated by RIP1","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex
 containing HIV-1 Tat"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{7193579,371935-79-4,371935794,"PI-103 (Hydrochloride)","PI103 (Hydrochloride)","PI-103 Hydrochloride","PI103 Hydrochloride","PI 103 HYDROCHLORIDE",CHEMBL538346,"PI103 hydrochloride",PubChem22442,C19H
16N4O3.ClH,C19H16N4O3.HCl,DTXSID30587490,3971AH,ABP000093,HY-10115A,HY10115A,LT0082,AKOS024457341,CS-0760,CS0760,SB10966,PI,2930,"PI 103 hydrochloride"}

> <pdid>
PD003364

> <targets>
{PI3K,Apoptosis,Autophagy,DNA-PK,mTOR}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{16739368}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 Br  0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 13  8  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
29231

> <plate>
HYCPK24645

> <well>
L17

> <supplier_cmpd_name>
3-Bromo-7-nitroindazole

> <ctcr_id>
3838

> <supplier_cmpd_id>
HY-101175

> <smiles>
[O-][N+](=O)c1cccc2c(Br)n[nH]c12

> <pd_targets>
{NOS2,ALOX15,MAPK1,NOS1,NOS3,KDM4E,MAPT,CYP3A4,CYP2D6,KMT2A,MEN1,ALDH1A1,CYP1A2,CYP2C19,CHRM1,TSHR,BLM}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Membrane receptor",Oxidoreductase,Kinase,Eraser,"Cytochrome P450",Reader,"Family A G protein-coupled receptor","Protein Kinase","Lysine demeth
ylase","Cytochrome P450 family 3","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","CMGC protein kinase gr
oup","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Monoamine receptor","Glycohormone receptor","CMGC prot
ein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Acetylcholine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Nitric oxide synthases",Lipoxygenas
es,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (muscarinic)","Glycopro
tein hormone receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System",Hemostasis,"Signal Transduction","Neuronal System","DNA Repair","Infectious disease","Metabolism of lipids","Innate Immune System","Platelet homeostasis","Signaling
 by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","DNA Double-Strand Break Repair","Infection with Mycobacterium tuberculosis","Biosynt
hesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Nitric oxide stimulates guanylate cyclase","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Phase I - Functionalization of compounds","GPCR ligand binding","Leishmania infection","Homology Directed Repair","Response of Mtb to phagocytosis","Biosynthesis of DPA-derived SPMs","Tol
l Like Receptor 5 (TLR5) Cascade","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Ethan
ol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Suppression of phagosomal 
maturation","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","VEGFR2 mediated vascular permeability","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobio
tics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Inhibition of nitric oxide production","Biosynt
hesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hyd
roxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","MAPK targets/ Nuclear
 events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BROMO7NITROINDAZOL,"BROMO 7 NITROINDAZOL",Lopac0_000161,Lopac0000161,Lopac0-000161,"Lopac0 000161",3-bromo-7-nitroindazole,3bromo7nitroindazole,"3 bromo 7 nitroindazole",3-Bromo-7-nitro-1H-indazole,3
Bromo7nitro1Hindazole,"3 Bromo 7",1505105,3-BROMO-7-NITROINDAZOLE}

> <pdid>
PD015402

> <targets>
{NO Synthase}

> <classes>
{NO synthetase inhibitor,Immunology/Inflammation}

> <pubchem_cids>
{1649}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    7.7876  -13.5143    0.0000 C   0  0
    7.0463  -12.2102    0.0000 C   0  0
    5.5455  -12.1992    0.0000 C   0  0
    4.8024  -10.8962    0.0000 C   0  0
    3.3024  -10.8881    0.0000 C   0  0
    2.5563   -9.5860    0.0000 C   0  0
    1.0555   -9.5801    0.0000 C   0  0
    0.2883   -8.3139    0.0000 C   0  0  2  0  0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4482   -4.4143    0.0000 O   0  0
   -0.4572   -7.0123    0.0000 O   0  0
    4.0428   -7.0280    0.0000 O   0  0
   -1.1919   -8.2725    0.0000 C   0  0
   -2.0853   -9.4615    0.0000 C   0  0
   -3.4983   -8.9583    0.0000 C   0  0
   -3.4564   -7.4588    0.0000 C   0  0
   -2.0174   -7.0354    0.0000 C   0  0
    2.5456  -12.1833    0.0000 C   0  0
    3.2887  -13.4863    0.0000 C   0  0
    2.5340  -14.7836    0.0000 C   0  0
    3.2790  -16.0855    0.0000 C   0  0
    4.7887  -13.4942    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 15  1  0
 22 23  1  0
 23 13  2  0
 11 24  1  0
 24 25  2  0
 24 26  1  0
 26  8  1  0
 10 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37  3  1  0
M  END
> <name>
CCI_2022

> <id>
29232

> <plate>
HYCPK24644

> <well>
L8

> <supplier_cmpd_name>
Filibuvir

> <ctcr_id>
15714

> <supplier_cmpd_id>
HY-10118

> <smiles>
CCc1cc(CC[C@@]2(CC(=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10118,Filibuvir,Filibuvir}

> <pdid>
PD058891

> <targets>
{DNA/RNA Synthesis,HCV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0  1  0  0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 C   0  0  2  0  0  0
   20.8029   -1.5008    0.0000 C   0  0
   22.1030   -2.2490    0.0000 O   0  0
   22.0998    0.7500    0.0000 N   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6991    0.7496    0.0000 O   0  0
   23.3998   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
29233

> <plate>
HYCPK24645

> <well>
L15

> <supplier_cmpd_name>
C2 Ceramide

> <ctcr_id>
15828

> <supplier_cmpd_id>
HY-101180

> <smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ceramide 2",HY-101180,"C2 Ceramide","C2 Ceramide"}

> <pdid>
PD005740

> <targets>
{Apoptosis,Mitochondrial Metabolism,Phosphatase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 F   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 N   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
29234

> <plate>
HYCPK24634

> <well>
P6

> <supplier_cmpd_name>
T807

> <ctcr_id>
14258

> <supplier_cmpd_id>
HY-101184

> <smiles>
Fc1ccc(cn1)c2ccc3c(c2)[nH]c4ccncc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AV-1451,HY-101184,T807,T807}

> <pdid>
PD103024

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6373    6.4981    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
29235

> <plate>
HYCPK24639

> <well>
N20

> <supplier_cmpd_name>
JNJ-39758979

> <ctcr_id>
15077

> <supplier_cmpd_id>
HY-101189

> <smiles>
CC(C)c1cc(nc(N)n1)N2CC[C@@H](N)C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101189,JNJ-39758979,JNJ-39758979}

> <pdid>
PD050062

> <targets>
{Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.3229    1.2135    0.0000 C   0  0  1  0  0  0
   -5.7863    2.6401    0.0000 C   0  0
   -6.2045    0.0000    0.0000 O   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -5.7862   -2.6402    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2041    6.0003    0.0000 C   0  0
   -5.2042    7.5003    0.0000 C   0  0
   -3.9052    8.2503    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -2.6061    6.0003    0.0000 N   0  0
   -3.9052    9.7510    0.0000 C   0  0
   -5.2031   10.5032    0.0000 C   0  0
   -5.2007   12.0032    0.0000 C   0  0
   -3.9005   12.7512    0.0000 C   0  0
   -2.6027   11.9991    0.0000 C   0  0
   -1.3025   12.7471    0.0000 F   0  0
   -2.6050   10.4991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12  7  1  0
 11 13  1  0
 14 13  1  1
 15 14  1  1
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 15 21  1  0
 21 10  1  0
 21 22  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 30  1  0
M  END
> <name>
CCI_2022

> <id>
29236

> <plate>
HYCPK24639

> <well>
H21

> <supplier_cmpd_name>
Vorapaxar

> <ctcr_id>
8192

> <supplier_cmpd_id>
HY-10119

> <smiles>
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5

> <pd_targets>
{F2R}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{F2R}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{Vorapaxar,618385-01-6,618385016,Zontivity,"Sch 530348",SCH-530348,SCH530348,"Vorapaxar free base",UNII-ZCE93644N2,UNIIZCE93644N2,MK-5348,MK5348,CHEMBL493982,CHEBI:82702,ZCE93644N2,"705260-08-8 (sulfa
te)","705260088 (sulfate)","618385-01-6 (free base)","618385016 (free base)","Vorapaxar (USAN:INN)",an-6-yl)carbamate,an6yl)carbamate,Vorap,T7013,T3098,1755,S8067,"Vorapaxar sulfate",vorapaxar,"SCH 53
0348"}

> <pdid>
PD003611

> <targets>
{Protease-activated Receptor,Protease-Activated Receptor (PAR)}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{10077130}

$$$$
CCI_2022
  SciTegic11012413012D

 55 63  0  0  1  0            999 V2000
   -4.6414   -3.7502    0.0000 C   0  0
   -4.6275   -5.2502    0.0000 O   0  0
   -3.3200   -5.9900    0.0000 C   0  0
   -2.1500   -5.2700    0.0000 C   0  0
   -0.9400   -5.9900    0.0000 C   0  0
   -0.9400   -7.3800    0.0000 C   0  0
    0.2500   -8.0900    0.0000 C   0  0
    1.4400   -7.3800    0.0000 C   0  0
    1.4400   -5.9900    0.0000 N   0  0
    0.2500   -5.2700    0.0000 C   0  0  2  0  0  0
   -2.6600   -2.6300    0.0000 C   0  0
   -0.2300    1.5800    0.0000 S   0  0
   -0.2500    2.8500    0.0000 C   0  0  1  0  0  0
    0.8500    2.2300    0.0000 C   0  0  1  0  0  0
    2.2500    2.9900    0.0000 C   0  0  2  0  0  0
    3.4800    2.2500    0.0000 N   0  0
    4.7857    2.9883    0.0000 C   0  0
    3.4800    1.1200    0.0000 C   0  0  1  0  0  0
    4.5000    1.7700    0.0000 C   0  0
    4.5000    3.0400    0.0000 C   0  0
    5.8700    3.7000    0.0000 C   0  0
    5.8700    5.2700    0.0000 C   0  0
    7.1753    6.0090    0.0000 C   0  0
    4.6200    6.0200    0.0000 C   0  0
    4.6049    7.5204    0.0000 O   0  0
    3.2989    8.2582    0.0000 C   0  0
    3.3700    5.2300    0.0000 C   0  0
    2.0562    5.9539    0.0000 O   0  0
    3.3700    3.6900    0.0000 C   0  0
    2.2300    0.3400    0.0000 C   0  0  2  0  0  0
    2.3468   -1.1573    0.0000 C   0  0
    2.4636   -2.6527    0.0000 N   0  0
    0.8500    0.9500    0.0000 N   0  0
   -0.2500    0.3400    0.0000 C   0  0  1  0  0  0
    1.2800   -1.7100    0.0000 C   0  0
    0.0000   -3.0100    0.0000 O   0  0
    1.3000   -4.3000    0.0000 C   0  0
    2.7998   -4.3268    0.0000 O   0  0
   -1.3600    0.9500    0.0000 C   0  0
   -2.4700    0.3400    0.0000 C   0  0
   -2.6800   -0.9900    0.0000 O   0  0
   -4.2100   -1.2700    0.0000 C   0  0
   -4.5300    0.0800    0.0000 O   0  0
   -3.5800    0.9500    0.0000 C   0  0
   -3.5800    2.2300    0.0000 C   0  0
   -4.8737    2.9892    0.0000 C   0  0
   -2.4700    2.8500    0.0000 C   0  0
   -2.4731    4.3534    0.0000 O   0  0
   -3.7739    5.1019    0.0000 C   0  0
   -3.7770    6.6019    0.0000 O   0  0
   -5.0716    4.3497    0.0000 C   0  0
   -1.3600    2.2300    0.0000 C   0  0
   -2.1200   -8.0900    0.0000 C   0  0
   -3.3200   -7.3800    0.0000 C   0  0
   -4.6230   -8.1231    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 29 15  1  0
 29 20  1  0
 18 30  1  0
 30 31  1  6
 31 32  3  0
 30 33  1  0
 14 33  1  1
 33 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 37 10  1  0
 37 38  2  0
 34 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 47 52  2  0
 52 13  1  0
 52 39  1  0
  6 53  1  0
 53 54  2  0
 54  3  1  0
 54 55  1  0
M  END
> <name>
CCI_2022

> <id>
29237

> <plate>
HYCPK24640

> <well>
N19

> <supplier_cmpd_name>
Ecteinascidin 770

> <ctcr_id>
15238

> <supplier_cmpd_id>
HY-101191

> <smiles>
COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](C#N)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ecteinascidine 770",Et-770,HY-101191,"Ecteinascidin 770","Ecteinascidin 770"}

> <pdid>
PD103020

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.2315    1.1941    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -1.0157    5.5663    0.0000 Cl  0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    9.0322    2.5802    0.0000 O   0  0
    9.0322    1.0802    0.0000 C   0  0
    7.7330    0.3306    0.0000 O   0  0
   10.3322    0.3302    0.0000 C   0  0
   11.6322    1.0802    0.0000 C   0  0
   12.9322    0.3302    0.0000 C   0  0
   14.2315    1.0797    0.0000 O   0  0
   12.9322   -1.1698    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
29238

> <plate>
HYCPK24640

> <well>
N17

> <supplier_cmpd_name>
Asenapine

> <ctcr_id>
3687

> <supplier_cmpd_id>
HY-10121

> <smiles>
CN1CC2C(C1)c3cc(Cl)ccc3Oc4ccccc24.OC(=O)C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3604F13,MCULE-8443823471,MCULE8443823471,FT-0686950,FT0686950,Z1583164916,1435938-33-2,1435938332,T1951,S1283,"Asenapine Maleate",Asenapine}

> <pdid>

> <targets>
{"Adrenergic Receptor","5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{73152420}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    3.8993   -2.7516    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    5.1995   -6.0025    0.0000 O   0  0
    2.6017   -6.0029    0.0000 O   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.4651   -2.0000    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2961    5.2539    0.0000 C   0  0
    2.5935    6.0066    0.0000 N   0  0
   -0.0043    6.0017    0.0000 N   0  0
   -3.8971    0.7500    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
M  END
> <name>
CCI_2022

> <id>
29239

> <plate>
HYCPK24640

> <well>
N11

> <supplier_cmpd_name>
UK-371804

> <ctcr_id>
11795

> <supplier_cmpd_id>
HY-101214

> <smiles>
CC(C)(C(=O)O)NS(=O)(=O)c1cc2c(cc1)c(cnc2NC(=N)N)Cl

> <pd_targets>
{PLAT,PLAU,PLG}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Innate Immune System","Platelet activation","signaling and aggregation","Signaling by PDGF","Neutrophil degr
anulation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K37180,UK-371804,UK371804,256477-09-5,256477095,"256477-09-5 (free base)","256477095 (free base)","substituted glycine deriv. 26",CHEMBL227421,SCHEMBL6434177,BDBM16152,BCP19928,EX-A1281,EXA1281,ZINC1
4960788,CS-6457,CS6457,HY-101214,HY101214,"2-((4-chloro-1-guanidinoisoquinoline)-7-sulfonamido)-2-methylpropanoic acid","2((4chloro1guanidinoisoquinoline)7sulfonamido)2methylpropanoic acid",T3442}

> <pdid>
PD063684

> <targets>
{uPA,PAI-1}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9952109}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5814   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 O   0  0
    3.8888   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
   -1.3035    3.7531    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19 10  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
29240

> <plate>
HYCPK24638

> <well>
H8

> <supplier_cmpd_name>
BI 689648

> <ctcr_id>
14858

> <supplier_cmpd_id>
HY-101217

> <smiles>
COCc1cncc(c1)c2cnc3N(CCCc3c2)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101217,"BI 689648","BI 689648"}

> <pdid>
PD103018

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.6074   12.9087    0.0000 O   0  0
    2.9485   11.4480    0.0000 C   0  0
    4.3841   11.0131    0.0000 C   0  0
    4.7253    9.5524    0.0000 C   0  0
    3.6309    8.5265    0.0000 N   0  0
    2.1953    8.9615    0.0000 C   0  0
    1.8541   10.4222    0.0000 C   0  0
    3.9699    7.0645    0.0000 C   0  0
    5.4048    6.6274    0.0000 C   0  0
    5.7436    5.1661    0.0000 C   0  0
    4.6476    4.1420    0.0000 C   0  0
    3.2127    4.5792    0.0000 C   0  0
    2.8739    6.0405    0.0000 C   0  0
    4.9837    2.6793    0.0000 N   0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 N   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 N   0  0
    2.4522    2.0983    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 18  1  0
 19 31  2  0
 31 15  1  0
M  END
> <name>
CCI_2022

> <id>
29241

> <plate>
HYCPK24633

> <well>
H13

> <supplier_cmpd_name>
XMD16-5

> <ctcr_id>
11783

> <supplier_cmpd_id>
HY-101243

> <smiles>
OC1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n(C)c3ccccc3c(=O)[nH]2)n1

> <pd_targets>
{AURKA,AURKB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MD16,XMD16-5,XMD165,1345098-78-3,1345098783,SCHEMBL16065780,BDBM86612,BCP19605,EX-A1297,EXA1297,s8273,ZINC87723473,AKOS030632026,CCG-268843,CCG268843,CS-6440,CS6440,AK684353,BS-15213,BS15213,HY-10124
3,HY101243,"Benzo(e)pyrimido(5,4-b)(1,4)diazepin-6(11H)-one, 18","Benzo(e)pyrimido(5,4b)(1,4)diazepin6(11H)one, 18",T3710}

> <pdid>
PD063658

> <targets>
{ACK,TNK2,Tyrosinase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{57340666}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -9.0636   -3.8690    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20  6  1  0
  4 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29242

> <plate>
HYCPK24639

> <well>
M17

> <supplier_cmpd_name>
RPI-1

> <ctcr_id>
11398

> <supplier_cmpd_id>
HY-101246

> <smiles>
COc1c(cc2c(c1)/C(=C/c1ccc(cc1)O)/C(=O)N2)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI,RPI-1,RPI1,269730-03-2,269730032,"1,3-Dihydro-3-((4-hydroxyphenyl)methylene)-5,6-dimethoxy-2H-indol-2-one","1,3Dihydro3((4hydroxyphenyl)methylene)5,6dimethoxy2Hindol2one","(3Z)-3-((4-hydroxyphenyl
)methylidene)-5,6-dimethoxy-1H-indol-2-one","(3Z)3((4hydroxyphenyl)methylidene)5,6dimethoxy1Hindol2one",SCHEMBL4100999,AOB5026,BCP08977,EX-A2374,EXA2374,ZINC5958728,MFCD03852474,">=98 (HPL",T2282}

> <pdid>
PD039786

> <targets>
{Met,RET,CTND1,DCDB2,PLC¦Ã}

> <classes>
{Apoptosis,Metabolism,Others,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1749978}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    1.9345   -3.7470    0.0000 C   0  0
    2.2466   -4.6970    0.0000 C   0  0
    3.7150   -5.0036    0.0000 O   0  0
    1.2457   -5.8153    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2966  -11.7147    0.0000 C   0  0
   -1.8284  -13.1397    0.0000 C   0  0
   -0.3602  -13.4468    0.0000 C   0  0
    0.6399  -12.3288    0.0000 C   0  0
    0.1717  -10.9037    0.0000 C   0  0
    2.1089  -12.6360    0.0000 C   0  0
    2.5780  -14.0608    0.0000 F   0  0
    3.1086  -11.5177    0.0000 F   0  0
    3.5773  -12.9424    0.0000 F   0  0
   -2.8290  -14.2584    0.0000 C   0  0
   -4.2974  -13.9522    0.0000 F   0  0
   -2.3603  -15.6833    0.0000 F   0  0
   -3.8285  -15.3768    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
29243

> <plate>
HYCPK24637

> <well>
C21

> <supplier_cmpd_name>
L-732138

> <ctcr_id>
14646

> <supplier_cmpd_id>
HY-101249

> <smiles>
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101249,L-732138,L-732138}

> <pdid>
PD015485

> <targets>
{Neurokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  2  1  0
 14  5  1  0
M  END
> <name>
CCI_2022

> <id>
29244

> <plate>
HYCPK24640

> <well>
G5

> <supplier_cmpd_name>
ODQ

> <ctcr_id>
15175

> <supplier_cmpd_id>
HY-101255

> <smiles>
O=C1ON=C2C=Nc3ccccc3N12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101255,ODQ,ODQ}

> <pdid>
PD014917

> <targets>
{Apoptosis,Guanylate Cyclase}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    6.4894   -3.7601    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -4.0450    5.2297    0.0000 C   0  0
   -5.5133    5.5365    0.0000 C   0  0
   -6.1303    6.9018    0.0000 C   0  0
   -7.6237    7.0513    0.0000 C   0  0
   -8.4990    5.8332    0.0000 O   0  0
   -8.2418    8.4190    0.0000 N   0  0
   -9.7351    8.5685    0.0000 C   0  0
  -10.3548    9.9345    0.0000 C   0  0
  -11.8477   10.0809    0.0000 C   0  0
  -12.7209    8.8613    0.0000 C   0  0
  -12.1013    7.4953    0.0000 C   0  0
  -12.9745    6.2756    0.0000 F   0  0
  -10.6084    7.3488    0.0000 C   0  0
   -6.2588    4.2348    0.0000 N   0  0
   -5.2512    3.1236    0.0000 N   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
 19 31  1  0
 31 32  1  0
 32 17  2  0
 15 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 14  1  0
 36 37  2  0
 37 11  1  0
M  END
> <name>
CCI_2022

> <id>
29245

> <plate>
HYCPK24640

> <well>
M22

> <supplier_cmpd_name>
Barasertib-HQPA

> <ctcr_id>
5723

> <supplier_cmpd_id>
HY-10126

> <smiles>
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

> <pd_targets>
{MAP2K2,ABL1,KIT,RET,FLT1,CHEK2,ERBB4,CDK13,EGFR,LYN,CDK16,KDR,AURKA,FLT3,MAP3K20,CDK11B,MUSK,IRAK3,SRMS,STK36,AURKB,AURKC,AXL,BLK,ERBB2,LTK,PAK1,LCK,PDGFRB,RPS6KB1,CDK11A,PDGFRA,TEK,CIT,AAK1,YES1,MAP
3K7,BTK,TNIK,PLK4,HCK,RIPK2,DSTYK,CSK,FLT4,MET,MKNK2,TTK,CSF1R,CDK7,MAP2K1,ANKK1,STK10,CDKL2,HIPK3,EIF2AK1,HIPK2,TIE1,MAP4K4,MAP4K5,MAP3K19,DDR1,HIPK4,TUBA1A,EPHB6,MAP4K2,MAP2K5,CSNK1D,DDR2,MST1R,ZAP7
0}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Other protein 
kinase group","TKL protein kinase group","AGC protein kinase group","CK1 protein kinase group","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR fami
ly","Tyrosine protein kinase Ret family","Tyrosine protein kinase VEGFR family","CAMK protein kinase RAD53 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","CMGC prot
ein kinase CDK family","Other protein kinase AUR family","TKL protein kinase MLK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Other protein kinase ULK family","Tyros
ine protein kinase Axl family","Tyrosine protein kinase Alk family","STE protein kinase STE20 family","AGC protein kinase RSK family","Tyrosine protein kinase Tie family","AGC protein kinase DMPK fami
ly","Other protein kinase NAK family","Tyrosine protein kinase Tec family","Other protein kinase PLK family","TKL protein kinase RIPK family","Tyrosine protein kinase Csk family","Tyrosine protein kin
ase Met family","CAMK protein kinase MAPKAPK family","Other protein kinase TTK family","CMGC protein kinase CDKL family","CMGC protein kinase DYRK family","Other protein kinase PEK family","STE protei
n kinase STE11 family","Tyrosine protein kinase DDR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase TAIRE subfamily","TKL protein kinase MLK subfamily
","CMGC protein kinase PITSLRE subfamily","Tyrosine protein kinase Srm","STE protein kinase PAKA subfamily","AGC protein kinase p70 subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase T
AK1 subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase HIPK subfamily","Othe
r protein kinase HRI","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/
calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","STE7 family","TK: Tyrosine kinase","CAMK-like (CA
MKL) family","Cyclin-dependent kinase (CDK) family","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","RSK family","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Cycl
in-dependent kinase-like (CDKL) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Non-receptor tyrosine kinases (nRTKs)","Receptor 
tyrosine kinases (RTKs)","CHK1 subfamily","CRK7 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","PITSLRE subfamily","Interleukin-1 receptor-associated kin
ase (IRAK) family","Unc-51-like kinase (ULK) family","PAKA subfamily","p70 subfamily","Other DMPK family kinases","NAK family","MSN subfamily","Polo-like kinase (PLK) family","Receptor interacting pro
tein kinase (RIPK) family","Other-unique family","MKN subfamily","TTK family","CDK7 subfamily","SLK subfamily","HIPK subfamily","PEK family","KHS subfamily","STE20 subfamily","Abl family","Type III RT
Ks: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family",
"Src family","MLK subfamily","Type IX RTKs: MuSK","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XII RTKs: TIE fa
mily of angiopoietin receptors","TAK1 subfamily","Tec family","Csk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Other PEK family kinases","Type XVI RTKs: DDR (collagen recept
or) family","Type XIII RTKs: Ephrin receptor family","Syk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Gene expression (Transcription)","Neuronal System","Cell Cycle","Extracellular matrix organization","Immune System","Vesicle-mediated transport"
,"Cellular responses to external stimuli","Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Nervous syst
em development","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"ECM proteoglycans","Innate Immune System","Signaling by Non-Receptor Tyrosine Kin
ases","Intracellular signaling by second messengers","MTOR signalling","MAPK family signaling cascades","Signaling by Rho GTPases","Membrane Trafficking","Cellular responses to stress","Non-integrin m
embrane-ECM interactions","Adaptive Immune System","Signaling by NTRKs","Leishmania infection","Signaling by KIT in disease","Axon guidance","Signaling by VEGF","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Signaling by Insulin receptor","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by PTK6","M Ph
ase","HIV Infection","PIP3 activates AKT signaling","mTORC1-mediated signalling","Signaling by PDGFR in disease","MAPK1/MAPK3 signaling","RHO GTPase Effectors","Clathrin-mediated endocytosis","Cellula
r Senescence","Oncogenic MAPK signaling","Neutrophil degranulation","Response of EIF2AK1 (HRI) to heme deficiency","Signaling by MST1","TCR signaling","Signaling by NTRK1 (TRKA)","Parasite infection",
"Drug resistance of KIT mutants","RET signaling","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling
 events","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","G2/M Transition","Toll Like Receptor 2 (TLR2) Cascade","PTK6 Down-Regulation","Mitotic 
Metaphase and Anaphase","Transcriptional regulation by RUNX1","Semaphorin interactions","EPH-Ephrin signaling","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Drug re
sistance of PDGFR mutants","RAF/MAP kinase cascade","RHO GTPases activate CIT","Cargo recognition for clathrin-mediated endocytosis","Toll Like Receptor 4 (TLR4) Cascade","Oxidative Stress Induced Sen
escence","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Transcriptional Regulation by VENTX","HIV Life Cycle","Generation of second messenger molecules","Signalling to ERKs","Leishm
ania phagocytosis","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","Post NMDA receptor activation events","TP53 Regulates Transcr
iption of DNA Repair Genes","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","IRS-mediated s
ignalling","Centrosome maturation","Toll Like Receptor TLR6:TLR2 Cascade","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Sema4D in semaphorin signaling","EPHB-m
ediated forward signaling","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","MyD88-independent TLR4 c
ascade","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS mutants","Late Phase of HIV Life Cycle","Signalling to ERK5","Prolonged ERK activation events","FCGR3A-mediated phagoc
ytosis","Regulation of TP53 Expression and Degradation","Long-term potentiation","EGFR Transactivation by Gastrin","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Phosphorylation
","PI3K Cascade","Recruitment of mitotic centrosome proteins and complexes","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Separation of Sister Chromatids","Sema4D induced cell migration and
 growth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase
 microtubule organization from the centrosome","Nef and signal transduction","MAP kinase activation","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Fr
s2-mediated activation","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes","activ
ated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC799356,s1147,ZINC16697102,AKOS025404840,BDBM50466808,MFCD10687152,NSC757444,722544-51-6,722544516,AZD1152-HQPA,AZD1152HQPA,AZD-1152HQPA,"Barasertib (AZD1152-HQPA)","Barasertib (AZD1152HQPA)",baras
ertib-hQPA,barasertibhQPA,UNII-29P8LWS24N,UNII29P8LWS24N,AZD-1152-HQPA,"INH 34","AZD1152 HPQA",29P8LWS24N,CHEMBL215152,INH-34,INH34,Bar,T2602,S1147,Barasertib,barasertib,AZD1152-HQPA(Barasertib)}

> <pdid>
PD003227

> <targets>
{Aurora B,Aurora,Aurora Kinase,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{16007391}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 N   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 O   0  0
    6.4458    1.8433    0.0000 C   0  0
    7.1563    0.5279    0.0000 C   0  0
    8.6557    0.4862    0.0000 C   0  0
    9.4415    1.7639    0.0000 C   0  0
    8.7279    3.0833    0.0000 C   0  0
    7.2285    3.1250    0.0000 C   0  0
    9.5138    4.3609    0.0000 F   0  0
   10.9417    1.7190    0.0000 C   0  0
   11.6538    0.3979    0.0000 N   0  0
   13.0654    0.0101    0.0000 C   0  0
   12.6320   -1.4260    0.0000 C   0  0
   11.1959   -0.9926    0.0000 C   0  0
   13.3357   -2.7447    0.0000 C   0  0
   12.5435   -4.0185    0.0000 O   0  0
   14.8348   -2.7943    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
29246

> <plate>
HYCPK24640

> <well>
M9

> <supplier_cmpd_name>
S1p receptor agonist 1

> <ctcr_id>
12804

> <supplier_cmpd_id>
HY-101265

> <smiles>
c1c(ccc(c1)CC(C)C)c1nc(no1)c1ccc(c(c1)F)CN1CC(C1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1PRECEPTORAGONIST,"S1p receptor agonist 1",1514888-56-2,1514888562,YUN88562,S1p-receptor-agonist-1,S1preceptoragonist1,S1P-agonist-1,S1Pagonist1,CHEMBL4097139,SCHEMBL16591177,BCP31070,EX-A2486,EXA248
6,ZINC616573607,CS-6254,CS6254,HY-101265,HY101265,FC1=C(CN2CC(C2)C(=O)O)C=CC(=C1)C1=NOC(=N1)C1=CC=C(C=C1)CC(C)C,T4031}

> <pdid>
PD098942

> <targets>
{S1P,LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{117972004}

$$$$
CCI_2022
  SciTegic11012413012D

 54 58  0  0  1  0            999 V2000
   22.6506    0.7504    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.8124    2.1603    0.0000 S   0  0
   -0.8489    3.3100    0.0000 O   0  0
   -3.2897    2.4203    0.0000 O   0  0
   -2.3261    3.5696    0.0000 O   0  0
   20.1674   -0.2797    0.0000 C   0  0
   18.8865   -1.0601    0.0000 C   0  0
   18.8512   -2.5597    0.0000 C   0  0
   18.8865    0.4399    0.0000 C   0  0
   17.5874    1.1899    0.0000 C   0  0
   16.2884    0.4399    0.0000 C   0  0
   16.2884   -1.0601    0.0000 C   0  0
   17.5874   -1.8101    0.0000 C   0  0
   15.3371    1.6534    0.0000 N   0  0
   13.9106    1.1898    0.0000 C   0  0  2  0  0  0
   13.9106   -0.3102    0.0000 C   0  0  2  0  0  0
   12.4135   -0.2055    0.0000 C   0  0
   11.8630    1.1917    0.0000 C   0  0
   10.3787    1.4086    0.0000 C   0  0
    9.4488    0.2317    0.0000 N   0  0
   10.0030   -1.1621    0.0000 C   0  0
    9.0731   -2.3391    0.0000 Cl  0  0
   11.4873   -1.3791    0.0000 C   0  0
   12.0419   -2.7727    0.0000 F   0  0
   15.3372   -0.7737    0.0000 C   0  0  2  0  0  0
   16.2791   -1.9922    0.0000 C   0  0
   17.7775   -1.9213    0.0000 O   0  0
   15.4780   -3.2604    0.0000 N   0  0
   14.0243   -2.8903    0.0000 C   0  0
   12.7780   -3.7225    0.0000 C   0  0
   11.4331   -3.0583    0.0000 C   0  0
   10.1854   -3.8909    0.0000 Cl  0  0
   11.3358   -1.5614    0.0000 C   0  0
   12.5835   -0.7288    0.0000 C   0  0
   13.9271   -1.3934    0.0000 C   0  0
   13.0702    2.4302    0.0000 C   0  0
   13.7253    3.7796    0.0000 O   0  0
   11.5731    2.3233    0.0000 N   0  0
   10.7313    3.5658    0.0000 C   0  0  2  0  0  0
    9.2349    3.4612    0.0000 C   0  0
    8.3961    4.7047    0.0000 C   0  0
    9.0536    6.0530    0.0000 C   0  0  2  0  0  0
   10.5499    6.1577    0.0000 O   0  0
   11.3888    4.9141    0.0000 C   0  0
    8.2168    7.2989    0.0000 C   0  0
    8.8762    8.6462    0.0000 O   0  0
    6.7203    7.1968    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
 30 31  1  0
 32 23  1  1
 32 18  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 42 32  1  0
 42 36  1  0
 22 43  1  6
 43 44  2  0
 43 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 49 52  1  1
 52 53  2  0
 52 54  1  0
M  END
> <name>
CCI_2022

> <id>
29247

> <plate>
HYCPK24645

> <well>
B4

> <supplier_cmpd_name>
Milademetan (tosylate hydrate)

> <ctcr_id>
15768

> <supplier_cmpd_id>
HY-101266B

> <smiles>
O.Cc1ccc(cc1)S(=O)(=O)O.CC2(C)CCC3(CC2)N[C@H]([C@H](c4ccnc(Cl)c4F)[C@]35C(=O)Nc6cc(Cl)ccc56)C(=O)N[C@@H]7CC[C@H](OC7)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DS-3032b,"DS-3032 (tosylate hydrate)",HY-101266B,"Milademetan (tosylate hydrate)","Milademetan (tosylate hydrate)"}

> <pdid>
PD103016

> <targets>
{Apoptosis,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 49  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -2.5835   -2.9972    0.0000 O   0  0
   -3.8704   -5.2548    0.0000 C   0  0
   -2.5677   -5.9984    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    6.5026   -5.2441    0.0000 N   0  0
    7.8035   -5.9926    0.0000 C   0  0
    9.1012   -5.2403    0.0000 O   0  0
    7.8066   -7.4934    0.0000 C   0  0
    9.1057   -8.2434    0.0000 C   0  0
    9.1057   -9.7434    0.0000 C   0  0
   10.4071  -10.4911    0.0000 O   0  0
   11.7050   -9.7392    0.0000 C   0  0
    7.8067  -10.4935    0.0000 C   0  0
    7.8037  -11.9943    0.0000 O   0  0
    6.5037  -12.7426    0.0000 C   0  0
    6.5077   -9.7436    0.0000 C   0  0
    5.2064  -10.4914    0.0000 O   0  0
    3.9084   -9.7396    0.0000 C   0  0
    6.5076   -8.2436    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.4994    0.7568    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 13 19  2  0
 19  8  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 31  1  0
 27 43  2  0
 43 44  1  0
 44 45  2  0
 45 25  1  0
 45 46  1  0
M  END
> <name>
CCI_2022

> <id>
29248

> <plate>
HYCPK24639

> <well>
M7

> <supplier_cmpd_name>
CHMFL-BMX-078

> <ctcr_id>
13658

> <supplier_cmpd_id>
HY-101267

> <smiles>
O=C(c1cnc(Nc2ccc(C)c(NC(=O)C=C)c2)nc1NC)Nc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1C

> <pd_targets>
{BMX,BTK,DDR1,MAPK14}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Tec family","Tyrosine protein kinase DDR family","CMGC protein kinase MAPK family","CMGC 
protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases
)","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","p38 subfamily","Tec family","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{Metabolism,Disease,"Extracellular matrix organization","Immune System","Metabolism of lipids","Infectious disease","Non-integrin membrane-ECM interactions","Innate Immune System","Phospholipid metabo
lism","Leishmania infection","Toll-like Receptor Cascades","PI Metabolism","Parasite infection","Toll Like Receptor 5 (TLR5) Cascade","Synthesis of PIPs at the plasma membrane","Leishmania phagocytosi
s","MyD88 cascade initiated on plasma membrane","FCGR3A-mediated phagocytosis","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcri
ption factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMFLBMX07,CHMFL-BMX-078,CHMFLBMX078,1808288-51-8,1808288518,CHEMBL4066104,SCHEMBL18164409,BCP32786,EX-A3388,EXA3388,BDBM50236044,ZINC669678978,CS-6533,CS6533,HY-101267,HY101267,"CHMFL-BMX 078;CHMFL B
MX 078; CHMFLBMX078","CHMFLBMX 078;CHMFL BMX 078; CHMFLBMX078",T4268}

> <pdid>
PD098956

> <targets>
{Bmx,BMX Kinase}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{122633900}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    6.4894   -3.7601    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -4.0450    5.2297    0.0000 C   0  0
   -5.5133    5.5365    0.0000 C   0  0
   -6.1303    6.9018    0.0000 C   0  0
   -7.6237    7.0513    0.0000 C   0  0
   -8.4990    5.8332    0.0000 O   0  0
   -8.2418    8.4190    0.0000 N   0  0
   -9.7351    8.5685    0.0000 C   0  0
  -10.3548    9.9345    0.0000 C   0  0
  -11.8477   10.0809    0.0000 C   0  0
  -12.7209    8.8613    0.0000 C   0  0
  -12.1013    7.4953    0.0000 C   0  0
  -12.9745    6.2756    0.0000 F   0  0
  -10.6084    7.3488    0.0000 C   0  0
   -6.2588    4.2348    0.0000 N   0  0
   -5.2512    3.1236    0.0000 N   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
 19 31  1  0
 31 32  1  0
 32 17  2  0
 15 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 14  1  0
 36 37  2  0
 37 11  1  0
M  END
> <name>
CCI_2022

> <id>
29249

> <plate>
HYCPK24641

> <well>
J6

> <supplier_cmpd_name>
Barasertib

> <ctcr_id>
5723

> <supplier_cmpd_id>
HY-10127

> <smiles>
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

> <pd_targets>
{MAP2K2,ABL1,KIT,RET,FLT1,CHEK2,ERBB4,CDK13,EGFR,LYN,CDK16,KDR,AURKA,FLT3,MAP3K20,CDK11B,MUSK,IRAK3,SRMS,STK36,AURKB,AURKC,AXL,BLK,ERBB2,LTK,PAK1,LCK,PDGFRB,RPS6KB1,CDK11A,PDGFRA,TEK,CIT,AAK1,YES1,MAP
3K7,BTK,TNIK,PLK4,HCK,RIPK2,DSTYK,CSK,FLT4,MET,MKNK2,TTK,CSF1R,CDK7,MAP2K1,ANKK1,STK10,CDKL2,HIPK3,EIF2AK1,HIPK2,TIE1,MAP4K4,MAP4K5,MAP3K19,DDR1,HIPK4,TUBA1A,EPHB6,MAP4K2,MAP2K5,CSNK1D,DDR2,MST1R,ZAP7
0}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Other protein 
kinase group","TKL protein kinase group","AGC protein kinase group","CK1 protein kinase group","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR fami
ly","Tyrosine protein kinase Ret family","Tyrosine protein kinase VEGFR family","CAMK protein kinase RAD53 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","CMGC prot
ein kinase CDK family","Other protein kinase AUR family","TKL protein kinase MLK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Other protein kinase ULK family","Tyros
ine protein kinase Axl family","Tyrosine protein kinase Alk family","STE protein kinase STE20 family","AGC protein kinase RSK family","Tyrosine protein kinase Tie family","AGC protein kinase DMPK fami
ly","Other protein kinase NAK family","Tyrosine protein kinase Tec family","Other protein kinase PLK family","TKL protein kinase RIPK family","Tyrosine protein kinase Csk family","Tyrosine protein kin
ase Met family","CAMK protein kinase MAPKAPK family","Other protein kinase TTK family","CMGC protein kinase CDKL family","CMGC protein kinase DYRK family","Other protein kinase PEK family","STE protei
n kinase STE11 family","Tyrosine protein kinase DDR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase TAIRE subfamily","TKL protein kinase MLK subfamily
","CMGC protein kinase PITSLRE subfamily","Tyrosine protein kinase Srm","STE protein kinase PAKA subfamily","AGC protein kinase p70 subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase T
AK1 subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase HIPK subfamily","Othe
r protein kinase HRI","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/
calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","STE7 family","TK: Tyrosine kinase","CAMK-like (CA
MKL) family","Cyclin-dependent kinase (CDK) family","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","RSK family","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Cycl
in-dependent kinase-like (CDKL) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Non-receptor tyrosine kinases (nRTKs)","Receptor 
tyrosine kinases (RTKs)","CHK1 subfamily","CRK7 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","PITSLRE subfamily","Interleukin-1 receptor-associated kin
ase (IRAK) family","Unc-51-like kinase (ULK) family","PAKA subfamily","p70 subfamily","Other DMPK family kinases","NAK family","MSN subfamily","Polo-like kinase (PLK) family","Receptor interacting pro
tein kinase (RIPK) family","Other-unique family","MKN subfamily","TTK family","CDK7 subfamily","SLK subfamily","HIPK subfamily","PEK family","KHS subfamily","STE20 subfamily","Abl family","Type III RT
Ks: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family",
"Src family","MLK subfamily","Type IX RTKs: MuSK","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XII RTKs: TIE fa
mily of angiopoietin receptors","TAK1 subfamily","Tec family","Csk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Other PEK family kinases","Type XVI RTKs: DDR (collagen recept
or) family","Type XIII RTKs: Ephrin receptor family","Syk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Gene expression (Transcription)","Neuronal System","Cell Cycle","Extracellular matrix organization","Immune System","Vesicle-mediated transport"
,"Cellular responses to external stimuli","Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Nervous syst
em development","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"ECM proteoglycans","Innate Immune System","Signaling by Non-Receptor Tyrosine Kin
ases","Intracellular signaling by second messengers","MTOR signalling","MAPK family signaling cascades","Signaling by Rho GTPases","Membrane Trafficking","Cellular responses to stress","Non-integrin m
embrane-ECM interactions","Adaptive Immune System","Signaling by NTRKs","Leishmania infection","Signaling by KIT in disease","Axon guidance","Signaling by VEGF","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Signaling by Insulin receptor","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by PTK6","M Ph
ase","HIV Infection","PIP3 activates AKT signaling","mTORC1-mediated signalling","Signaling by PDGFR in disease","MAPK1/MAPK3 signaling","RHO GTPase Effectors","Clathrin-mediated endocytosis","Cellula
r Senescence","Oncogenic MAPK signaling","Neutrophil degranulation","Response of EIF2AK1 (HRI) to heme deficiency","Signaling by MST1","TCR signaling","Signaling by NTRK1 (TRKA)","Parasite infection",
"Drug resistance of KIT mutants","RET signaling","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling
 events","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","G2/M Transition","Toll Like Receptor 2 (TLR2) Cascade","PTK6 Down-Regulation","Mitotic 
Metaphase and Anaphase","Transcriptional regulation by RUNX1","Semaphorin interactions","EPH-Ephrin signaling","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Drug re
sistance of PDGFR mutants","RAF/MAP kinase cascade","RHO GTPases activate CIT","Cargo recognition for clathrin-mediated endocytosis","Toll Like Receptor 4 (TLR4) Cascade","Oxidative Stress Induced Sen
escence","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Transcriptional Regulation by VENTX","HIV Life Cycle","Generation of second messenger molecules","Signalling to ERKs","Leishm
ania phagocytosis","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","Post NMDA receptor activation events","TP53 Regulates Transcr
iption of DNA Repair Genes","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","IRS-mediated s
ignalling","Centrosome maturation","Toll Like Receptor TLR6:TLR2 Cascade","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Sema4D in semaphorin signaling","EPHB-m
ediated forward signaling","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","MyD88-independent TLR4 c
ascade","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS mutants","Late Phase of HIV Life Cycle","Signalling to ERK5","Prolonged ERK activation events","FCGR3A-mediated phagoc
ytosis","Regulation of TP53 Expression and Degradation","Long-term potentiation","EGFR Transactivation by Gastrin","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Phosphorylation
","PI3K Cascade","Recruitment of mitotic centrosome proteins and complexes","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Separation of Sister Chromatids","Sema4D induced cell migration and
 growth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase
 microtubule organization from the centrosome","Nef and signal transduction","MAP kinase activation","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Fr
s2-mediated activation","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes","activ
ated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC799356,s1147,ZINC16697102,AKOS025404840,BDBM50466808,MFCD10687152,NSC757444,722544-51-6,722544516,AZD1152-HQPA,AZD1152HQPA,AZD-1152HQPA,"Barasertib (AZD1152-HQPA)","Barasertib (AZD1152HQPA)",baras
ertib-hQPA,barasertibhQPA,UNII-29P8LWS24N,UNII29P8LWS24N,AZD-1152-HQPA,"INH 34","AZD1152 HPQA",29P8LWS24N,CHEMBL215152,INH-34,INH34,Bar,T2602,S1147,Barasertib,barasertib,AZD1152-HQPA(Barasertib)}

> <pdid>
PD003227

> <targets>
{Aurora B,Aurora,Aurora Kinase,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{16007391}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.4991   -8.4771    0.0000 O   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
 14 17  1  0
 12 18  1  0
M  END
> <name>
CCI_2022

> <id>
29250

> <plate>
HYCPK24635

> <well>
A18

> <supplier_cmpd_name>
WAY-200070

> <ctcr_id>
12261

> <supplier_cmpd_id>
HY-101271

> <smiles>
c1cc(O)ccc1c1nc2cc(cc(c2o1)Br)O

> <pd_targets>
{ESR2,ESR1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormon
e receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Intracellular signaling by second messengers","RNA Polymerase II Transcription","PIP3 activates AKT signaling","Generic Transcription Pathway"
,"Negative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX1",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
{ERBB2,ERBB3,ERBB4,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{WAY-200070,WAY200070,440122-66-7,440122667,"WAY 200070","7-BROMO-2-(4-HYDROXYPHENYL)-1,3-BENZOXAZOL-5-OL","7BROMO2(4HYDROXYPHENYL)1,3BENZOXAZOL5OL",CHEMBL188528,"4-(7-bromo-5-hydroxy-3H-1,3-benzoxazo
l-2-ylidene)cyclohexa-2,5-dien-1-one","4(7bromo5hydroxy3H1,3benzoxazol2ylidene)cyclohexa2,5dien1one",7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol,7Bromo2(4hydroxyphenyl)benzooxazol5ol,7-bromo-2-(,7br
omo2(,T3958}

> <pdid>
PD021747

> <targets>
{ERR¦Á,ERR¦Â,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{135418373}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    9.1437    4.9349    0.0000 O   0  0
    7.7193    4.4647    0.0000 C   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 C   0  0
    5.6819    1.0557    0.0000 C   0  0
    4.2567    0.5852    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 S   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
M  END
> <name>
CCI_2022

> <id>
29251

> <plate>
HYCPK24642

> <well>
J8

> <supplier_cmpd_name>
EMT inhibitor-1

> <ctcr_id>
15442

> <supplier_cmpd_id>
HY-101275

> <smiles>
OCCCCOc1nsnc1c2ccc(Cl)c(Cl)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101275,"EMT inhibitor-1","EMT inhibitor-1"}

> <pdid>
PD103014

> <targets>
{Hippo (MST),TGF-beta/Smad,Wnt}

> <classes>
{Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4988    0.0000 O   0  0
   -3.9055   -5.2465    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6029    5.9967    0.0000 Cl  0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
M  END
> <name>
CCI_2022

> <id>
29252

> <plate>
HYCPK24633

> <well>
D7

> <supplier_cmpd_name>
Vadadustat

> <ctcr_id>
12678

> <supplier_cmpd_id>
HY-101277

> <smiles>
Oc1cc(cnc1C(=O)NCC(=O)O)c2cccc(Cl)c2

> <pd_targets>
{EGLN1,HIF1AN,EGLN3,OGFOD1,VEGFA,A085R,EGLN2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia","Generic Transcription Pathw
ay","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","TFAP2 (AP-2) family regulates transcrip
tion of growth factors and their receptors"}

> <broad_targets>
{}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{Vadadustat,1000025-07-9,1000025079,AKB-6548,AKB6548,PG-1016548,PG1016548,UNII-I60W9520VV,UNIII60W9520VV,N-(5-(3-Chlorophenyl)-3-hydroxypyridine-2-carbonyl)glycine,N(5(3Chlorophenyl)3hydroxypyridine2c
arbonyl)glycine,B506,B-506,(5-(3-chlorophenyl)-3-hydroxypicolinoyl)glycine,(5(3chlorophenyl)3hydroxypicolinoyl)glycine,I60W9520VV,2-((5-(3-chlorophenyl)-3-hydroxypyridine-2-c,2((5(3chlorophenyl)3hydro
xypyridine2c,T4651}

> <pdid>
PD058840

> <targets>
{HIF-PH,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{23634441}

$$$$
CCI_2022
  SciTegic11012413012D

 41 42  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1895   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4890   -5.2601    0.0000 C   0  0
    6.4895   -3.7593    0.0000 C   0  0
    7.7891   -3.0085    0.0000 C   0  0
    7.7896   -1.5076    0.0000 C   0  0
    9.0891   -0.7568    0.0000 N   0  0
    9.0896    0.7440    0.0000 C   0  0
   10.3892    1.4948    0.0000 C   0  0
   10.3897    2.9956    0.0000 C   0  0
   11.6892    3.7464    0.0000 C   0  0
   11.6897    5.2472    0.0000 C   0  0
   12.9892    5.9980    0.0000 C   0  0
   12.9897    7.4988    0.0000 C   0  0
   14.2893    8.2496    0.0000 C   0  0
   14.2898    9.7505    0.0000 C   0  0
   15.5893   10.5013    0.0000 C   0  0
   15.5898   12.0021    0.0000 C   0  0
   16.8894   12.7529    0.0000 C   0  0
   16.8899   14.2537    0.0000 C   0  0
   18.1887   15.0041    0.0000 C   0  0
    7.7906    1.4940    0.0000 S   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
    3.8869   -8.2594    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  2 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 32  2  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 35  1  0
 33 41  2  0
M  END
> <name>
CCI_2022

> <id>
29253

> <plate>
HYCPK24633

> <well>
D9

> <supplier_cmpd_name>
Thiomyristoyl

> <ctcr_id>
11622

> <supplier_cmpd_id>
HY-101278

> <smiles>
O=C(OCC1=CC=CC=C1)N[C@@H](CCCCNC(CCCCCCCCCCCCC)=S)C(NC2=CC=CC=C2)=O

> <pd_targets>
{SIRT2,SIRT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mito
tic Anaphase","Regulation of FOXO transcriptional activity by acetylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Thiomyristoyl,1429749-41-6,1429749416,CHEMBL4129995,EX-A4227,EXA4227,BDBM50276140,MFCD30738003,NSC773409,s8245,ZINC616570764,CCG-270137,CCG270137,CS-6258,CS6258,NSC-773409,BS-15398,BS15398,HY-101278,
HY101278,T3447}

> <pdid>
PD064063

> <targets>
{SIRT1,SIRT2,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{126843233}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1969    1.5004    0.0000 C   0  0
   -5.1978    3.0004    0.0000 Cl  0  0
   -6.4957    0.7500    0.0000 Cl  0  0
   -6.4963    2.2498    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
CCI_2022

> <id>
29254

> <plate>
HYCPK24640

> <well>
E11

> <supplier_cmpd_name>
ST034307

> <ctcr_id>
15144

> <supplier_cmpd_id>
HY-101279

> <smiles>
Clc1ccc2OC(=CC(=O)c2c1)C(Cl)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101279,ST034307,ST034307}

> <pdid>
PD057557

> <targets>
{Adenylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    1.7999   -5.7187    0.0000 C   0  0
    2.5525   -4.4212    0.0000 C   0  0  2  0  0  0
    3.3694   -5.6356    0.0000 C   0  0
    4.7965   -5.1735    0.0000 C   0  0
    4.7981   -3.6735    0.0000 C   0  0
    3.3720   -3.2085    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 N   0  0
   -3.8983   -0.7459    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  2  0
 17  9  1  0
 17 18  1  0
 18  7  2  0
M  END
> <name>
CCI_2022

> <id>
29255

> <plate>
HYCPK24641

> <well>
J12

> <supplier_cmpd_name>
Veliparib

> <ctcr_id>
3738

> <supplier_cmpd_id>
HY-10129

> <smiles>
C[C@@]1(CCCN1)c2[nH]c3cccc(C(N)=O)c3n2

> <pd_targets>
{PARP12,PARP3,PARP10,TNKS2,PARP1,PARP2,TNKS,PARP14,PARP4}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","SARS-CoV Infections","PIP3 activates AKT signaling","Influenza I
nfection","Resolution of Abasic Sites (AP sites)","SARS-CoV-1 Infection","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Translation of structural proteins","Regulation of PTEN stability and activity","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BT88,Veliparib,912444-00-9,912444009,ABT-888,ABT888,"ABT 888","ABT-888 (Veliparib)","ABT888 (Veliparib)",(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo(d)imidazole-4-carboxamide,(R)2(2methylpyrrolidin2yl)1
Hbenzo(d)imidazole4carboxamide,"Veliparib free base",UNII-01O4K0631N,UNII01O4K0631N,2-((2R)-2-Methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide,2((2R)2Methylpyrrolidin2yl)1Hbenzimidazole4carboxami
de,2-((2R)-2,2((2R)2,T2591,S1004,veliparib}

> <pdid>
PD003637

> <targets>
{PARP,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11960529}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7927    6.0049    0.0000 C   0  0
    9.0914    5.2527    0.0000 N   0  0
   10.3931    5.9982    0.0000 C   0  0
   11.6895    5.2437    0.0000 C   0  0
   11.6844    3.7437    0.0000 O   0  0
   10.3828    2.9982    0.0000 C   0  0
    9.0863    3.7526    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.8897   -3.2954    0.0000 O   0  0
    4.6946   -5.8864    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 15 23  1  0
 23 24  2  0
 24 12  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  8  1  0
 28 29  1  0
 29  6  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
M  END
> <name>
CCI_2022

> <id>
29256

> <plate>
HYCPK24646

> <well>
F14

> <supplier_cmpd_name>
Iberdomide

> <ctcr_id>
15911

> <supplier_cmpd_id>
HY-101291

> <smiles>
O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CC-220,HY-101291,Iberdomide,Iberdomide}

> <pdid>
PD058680

> <targets>
{Apoptosis,Ligand for E3 Ligase}

> <classes>
{Apoptosis,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1912   -4.5090    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -9.0636   -3.8690    0.0000 Cl  0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -4.1271   -5.4909    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
 19 29  1  0
 29 15  1  0
 29 30  2  0
 30 12  1  0
M  END
> <name>
CCI_2022

> <id>
29257

> <plate>
HYCPK24638

> <well>
A9

> <supplier_cmpd_name>
FK614

> <ctcr_id>
14799

> <supplier_cmpd_id>
HY-101292

> <smiles>
CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101292,FK614,FK614}

> <pdid>
PD058561

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    7.5987    0.3746    0.0000 *   0  0
    5.0987    0.3746    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 17  1  1
 18  9  1  0
 18 19  1  0
 19  6  2  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 21 22  1  0
A    1
relative stereochemistry
M  END
> <name>
CCI_2022

> <id>
29258

> <plate>
HYCPK24637

> <well>
O17

> <supplier_cmpd_name>
Dihydrexidine (hydrochloride)

> <ctcr_id>
16050

> <supplier_cmpd_id>
HY-101299B

> <smiles>
['relative stereochemistry'].Cl.Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DAR-0100 (hydrochloride)",HY-101299B,"Dihydrexidine (hydrochloride)","Dihydrexidine (hydrochloride)"}

> <pdid>
PD047361

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  1  0            999 V2000
    9.7981   -2.1097    0.0000 Cl  0  0
    7.2981   -2.1097    0.0000 Cl  0  0
    1.7999   -5.7187    0.0000 C   0  0
    2.5525   -4.4212    0.0000 C   0  0  2  0  0  0
    3.3694   -5.6356    0.0000 C   0  0
    4.7965   -5.1735    0.0000 C   0  0
    4.7981   -3.6735    0.0000 C   0  0
    3.3720   -3.2085    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 11  1  0
 19 20  1  0
 20  9  1  0
M  END
> <name>
CCI_2022

> <id>
29259

> <plate>
HYCPK24642

> <well>
A12

> <supplier_cmpd_name>
Veliparib (dihydrochloride)

> <ctcr_id>
16136

> <supplier_cmpd_id>
HY-10130

> <smiles>
Cl.Cl.C[C@@]1(CCCN1)c2nc3cccc(C(=O)N)c3[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ABT-888 dihydrochloride",HY-10130,"Veliparib (dihydrochloride)","Veliparib (dihydrochloride)"}

> <pdid>

> <targets>
{Autophagy,PARP}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
29260

> <plate>
HYCPK24637

> <well>
I9

> <supplier_cmpd_name>
Phenylbiguanide

> <ctcr_id>
16040

> <supplier_cmpd_id>
HY-101331

> <smiles>
NC(=N)NC(=N)Nc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-Phenylbiguanide,PBG,1-Phenylbiguanide,HY-101331,Phenylbiguanide,Phenylbiguanide}

> <pdid>
PD014900

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9992    1.4996    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  2  0
M  END
> <name>
CCI_2022

> <id>
29261

> <plate>
HYCPK24643

> <well>
A4

> <supplier_cmpd_name>
Hesperin

> <ctcr_id>
15508

> <supplier_cmpd_id>
HY-101371

> <smiles>
CS(=O)CCCCCCN=C=S

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101371,Hesperin,Hesperin}

> <pdid>
PD019133

> <targets>
{Keap1-Nrf2}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4948    0.7442    0.0000 Cl  0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9038    5.2484    0.0000 Cl  0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
29262

> <plate>
HYCPK24644

> <well>
C4

> <supplier_cmpd_name>
PF-01247324

> <ctcr_id>
12294

> <supplier_cmpd_id>
HY-101383

> <smiles>
CNC(=O)c1ccc(c(N)n1)-c1cc(Cl)cc(Cl)c1Cl

> <pd_targets>
{SCN10A,KCNH2,SCN2A,SCN9A,SCN1A,SCN5A,SCN3A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Muscle contraction","Nervous system development","Cardiac conduction","Axon guidance","Phase 3 - rapid repolarisation","L1CAM interactions","Interaction between L1 and Ankyri
ns"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F0124732,875051-72-2,875051722,PF-01247324,PF01247324,"6-amino-N-methyl-5-(2,3,5-trichlorophenyl)pyridine-2-carboxamide","6aminoNmethyl5(2,3,5trichlorophenyl)pyridine2carboxamide","6-amino-N-methyl-5
-(2,3,5-trichlorophenyl)picolinamide","6aminoNmethyl5(2,3,5trichlorophenyl)picolinamide","2-Pyridinecarboxamide, 6-amino-N-methyl-5-(2,3,5-trichlorophenyl)-","2Pyridinecarboxamide, 6aminoNmethyl5(2,3,
5trichlorophenyl)",CHEMBL3589894,GTPL8521,SCH,T4490}

> <pdid>
PD050121

> <targets>
{Na(V1.8) channel,Sodium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{11659955}

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
29263

> <plate>
HYCPK24637

> <well>
I4

> <supplier_cmpd_name>
Harmane

> <ctcr_id>
6762

> <supplier_cmpd_id>
HY-101392

> <smiles>
Cc1nccc2c1[nH]c3ccccc23

> <pd_targets>
{CYP2D6,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,HSD17B10,KDM4E,ALDH1A1,HPGD,NFKB1,LEF,CHRM1,ACHE,CYP1A2,TSHR,NPSR1,CYP3A4,APEX1,MAPT
}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450","Ligand-gated ion channel",Oxidoreductase,Protease,Eraser,"Family A G protein-coupled recep
tor",Hydrolase,"Cytochrome P450 family 2","GABA-A receptor","Cysteine protease","Lysine demethylase","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Peptide re
ceptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cysteine protease CA clan","Jumonji domain-containing","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450
 family 1A","Glycohormone receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cysteine protease C1A family","Metallo protease M34 family","Acetylcholi
ne receptor","Cytochrome P450 1A1","Neuropeptide receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","G protein-coupled receptors","Acetylcholine turnover","CYP2 family: drug metabolising subset","1.14.11.- Histo
ne demethylases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","CYP1 family","Glycoprotein hormone receptors","Neuropeptide S receptor","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Signal Transduction","DNA Repair","Neuronal System","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling 
in Immune system","Infectious disease","Signaling by GPCR","Base Excision Repair","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Branched-chain amino acid cataboli
sm","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","GPCR ligand binding","Phospholipid metabolism","Leishmania infecti
on","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Biosynthesis of DHA-de
rived SPMs","Interleukin-1 family signaling","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival"
,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Biosynthesis of D-series resolvins","Interleukin-1 s
ignaling","Amine ligand-binding receptors","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Re
pair","Post NMDA receptor activation events","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylate
d by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{HARMANE,486-84-0,486840,"1-Methyl-9H-pyrido(3,4-b)indole","1Methyl9Hpyrido(3,4b)indole",Aribine,Locuturine,1-Methyl-9H-beta-carboline,1Methyl9Hbetacarboline,Loturine,Aribin,Passiflorin,1-Methylnorhar
man,1Methylnorharman,Locuturin,3-Methyl-4-carboline,3Methyl4carboline,"9H-Pyrido(3,4-b)indole, 1-methyl-","9HPyrido(3,4b)indole, 1methyl","PYRIDOBINDOLE, L-METHYL-","PYRIDOBINDOLE, LMETHYL",1-m,1m,T31
58,1500866,Harmane}

> <pdid>
PD001546

> <targets>
{Adrenergic Receptor,Imidazoline Receptor,Monoamine Oxidase}

> <classes>
{sedative,intercalating agent,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{5281404}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 13  2  0
M  END
> <name>
CCI_2022

> <id>
29264

> <plate>
HYCPK24646

> <well>
A18

> <supplier_cmpd_name>
Allopurinol riboside

> <ctcr_id>
15876

> <supplier_cmpd_id>
HY-101397

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc3C(=O)N=CNc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101397,"Allopurinol riboside","Allopurinol riboside"}

> <pdid>
PD103006

> <targets>
{Drug Metabolite,Endogenous Metabolite,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 52  0  0  0  0            999 V2000
   -1.2769   -5.8600    0.0000 C   0  0
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    2.0398   -5.5752    0.0000 C   0  0
    1.5760   -7.0025    0.0000 C   0  0
    2.5796   -8.1185    0.0000 C   0  0
    2.1160   -9.5451    0.0000 O   0  0
    4.0469   -7.8071    0.0000 O   0  0
    1.3219   -2.9979    0.0000 C   0  0
    2.6438   -2.3134    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6202    1.5580    0.0000 C   0  0
    2.3134    2.6202    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  0
   -1.2275    2.9507    0.0000 C   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  0
   -4.5559   -1.0150    0.0000 C   0  0
   -5.7543   -1.9171    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -5.7906    1.3683    0.0000 C   0  0
   -7.1457    0.7234    0.0000 C   0  0
   -8.3824    1.5738    0.0000 C   0  0
   -9.7368    0.9292    0.0000 O   0  0
   -8.2639    3.0691    0.0000 O   0  0
   -0.7554    4.4143    0.0000 C   0  0
   -1.6377    5.6245    0.0000 C   0  0
   -1.0305    6.9970    0.0000 C   0  0
   -1.9147    8.2096    0.0000 C   0  0
   -1.3079    9.5814    0.0000 O   0  0
   -3.4062    8.0498    0.0000 O   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.6856    5.6269    0.0000 C   0  0
    4.1310    1.2983    0.0000 C   0  0
    5.2310    2.3170    0.0000 C   0  0
    6.6647    1.8731    0.0000 C   0  0
    7.7666    2.8920    0.0000 C   0  0
    9.1995    2.4483    0.0000 O   0  0
    7.4349    4.3549    0.0000 O   0  0
    4.3434    0.0000    0.0000 C   0  0
    5.7153   -0.6067    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
 24  9  1  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 19  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 17 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 15  2  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 41 47  2  0
 47 11  1  0
 47 48  1  0
M  END
> <name>
CCI_2022

> <id>
29265

> <plate>
HYCPK24633

> <well>
F3

> <supplier_cmpd_name>
Coproporphyrin III

> <ctcr_id>
13947

> <supplier_cmpd_id>
HY-101398

> <smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Zincphyrin,HY-101398,"Coproporphyrin III","Coproporphyrin III"}

> <pdid>
PD059497

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16  6  1  0
 16 17  1  0
 17  3  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
CCI_2022

> <id>
29266

> <plate>
HYCPK24634

> <well>
G5

> <supplier_cmpd_name>
Gestrinone

> <ctcr_id>
4855

> <supplier_cmpd_id>
HY-101405

> <smiles>
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C

> <pd_targets>
{SHBG,PGR,NR3C1,AR,GNRHR,ESR1}

> <pathway_gtopdb>
{"Secreted protein","Transcription factor","Membrane receptor","Nuclear receptor","Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Nucle
ar hormone receptor subfamily 3 group C","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 4","GnRH receptor","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","Steroid hormone receptors","Gonadotrophin-releasing hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Post-translational protein modification","RNA Polymerase II Transcription","Signaling by GPCR",SUMOylation,"Generic T
ranscription Pathway","GPCR ligand binding","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription","Transcriptional regulation by RUNX2","Class A/1 (Rhodopsin-like receptors)","Tran
scriptional regulation by RUNX1","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Hormone l
igand-binding receptors","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR,ESR1,PGR}

> <broad_moa>
{"progesterone receptor antagonist"}

> <synonyms>
{RESTW126,"RESTW 126","13-Ethyl-17a-ethynyl-17b-hydroxygona-4,9,11-trien-3-one","13Ethyl17aethynyl17bhydroxygona4,9,11trien3one","13 Ethyl 17a ethynyl 17b hydroxygona 4,9,11 trien 3 one",Gestrinone,Di
metriose,Nemestran,16320-04-0,16320040,1632,Prestw-1267}

> <pdid>
PD013103

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
{27812}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
    0.0000    3.0000    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
M  CHG  2   6   1   7  -1
M  END
> <name>
CCI_2022

> <id>
29267

> <plate>
HYCPK24638

> <well>
A15

> <supplier_cmpd_name>
Nicotinamide N-oxide

> <ctcr_id>
13517

> <supplier_cmpd_id>
HY-101407

> <smiles>
NC(=O)c1c[n+]([O-])ccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ICOTINAMIDENOXID,"Nicotinamide N-oxide","Nicotinamide Noxide",1986-81-8,1986818,nicotinamide-n-oxide,nicotinamidenoxide,"nicotinamide 1-oxide","nicotinamide 1oxide",1-oxynicotinamide,1oxynicotinamide
,"3-Pyridinecarboxamide, 1-oxide","3Pyridinecarboxamide, 1oxide",1-Oxy-nicotinamide,1Oxynicotinamide,1-oxidopyridin-1-ium-3-carboxamide,1oxidopyridin1ium3carboxamide,3-carbamoylpyridin-1-ium-1-olate,3
carbamoylpyridin1ium1olate,niacinamide-n-oxide,niacinamidenoxide,T0617,Nicotinamide-N-oxide}

> <pdid>
PD055426

> <targets>
{c-Myc,CXCR,Drug Metabolite,Endogenous Metabolite}

> <classes>
{Cell Cycle/Checkpoint,GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72661}

$$$$
CCI_2022
  SciTegic11012413012D

 58 58  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -15.6028    2.9750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -19.4989    0.7182    0.0000 C   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -20.8028    2.9660    0.0000 C   0  0
  -22.0989    0.7137    0.0000 C   0  0
  -23.4002    1.4614    0.0000 C   0  0
  -24.6988    0.7092    0.0000 C   0  0
  -26.0001    1.4569    0.0000 C   0  0
  -26.0028    2.9569    0.0000 C   0  0
  -27.2988    0.7046    0.0000 C   0  0
  -28.6001    1.4523    0.0000 C   0  0
  -29.8988    0.7001    0.0000 C   0  0
  -31.2001    1.4478    0.0000 C   0  0
  -31.2027    2.9478    0.0000 C   0  0
  -32.4988    0.6955    0.0000 C   0  0
  -33.8001    1.4433    0.0000 C   0  0
  -35.0987    0.6910    0.0000 C   0  0
  -36.4000    1.4387    0.0000 C   0  0
  -36.4027    2.9387    0.0000 C   0  0
  -37.6987    0.6865    0.0000 C   0  0
  -39.0000    1.4342    0.0000 C   0  0
  -40.2987    0.6819    0.0000 C   0  0
  -41.6000    1.4297    0.0000 C   0  0
  -41.6026    2.9297    0.0000 C   0  0
  -42.8987    0.6774    0.0000 C   0  0
  -44.2000    1.4251    0.0000 C   0  0
  -45.4986    0.6728    0.0000 C   0  0
  -46.7999    1.4206    0.0000 C   0  0
  -48.0979    0.6687    0.0000 C   0  0
  -46.8026    2.9206    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 56 58  1  0
M  END
> <name>
CCI_2022

> <id>
29268

> <plate>
HYCPK24645

> <well>
O16

> <supplier_cmpd_name>
Coenzyme Q9

> <ctcr_id>
16213

> <supplier_cmpd_id>
HY-101415

> <smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ubiquinone Q9",CoQ9,"Ubiquinone 9",HY-101415,"Coenzyme Q9","Coenzyme Q9"}

> <pdid>
PD000769

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
29269

> <plate>
HYCPK24640

> <well>
L4

> <supplier_cmpd_name>
Vanilpyruvic acid

> <ctcr_id>
15223

> <supplier_cmpd_id>
HY-101416

> <smiles>
COc1cc(CC(=O)C(=O)O)ccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vanylpyruvic acid",HY-101416,"Vanilpyruvic acid","Vanilpyruvic acid"}

> <pdid>
PD102997

> <targets>
{Adrenergic Receptor,Drug Metabolite,Endogenous Metabolite,Monoamine Transporter,Opioid Receptor}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 P   0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6011    1.5002    0.0000 O   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <name>
CCI_2022

> <id>
29270

> <plate>
HYCPK24633

> <well>
F7

> <supplier_cmpd_name>
Diethyl phosphate

> <ctcr_id>
13950

> <supplier_cmpd_id>
HY-101417

> <smiles>
CCOP(=O)(O)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diethyl phosphoric acid",HY-101417,"Diethyl phosphate","Diethyl phosphate"}

> <pdid>
PD005564

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 N   0  0
   -7.5554    1.9869    0.0000 O   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -7.4158    4.6569    0.0000 C   0  0
   -8.5131    5.5545    0.0000 C   0  0
   -7.0938    6.0398    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
M  END
> <name>
CCI_2022

> <id>
29271

> <plate>
HYCPK24640

> <well>
I13

> <supplier_cmpd_name>
CYM-5541

> <ctcr_id>
12812

> <supplier_cmpd_id>
HY-101419

> <smiles>
C1CCC(CC1)N(C1CCCCC1)C(=O)c1noc(c1)C1CC1

> <pd_targets>
{S1PR3,S1PR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR3}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{945128-26-7,945128267,"CYM 5541",CYM-5541,CYM5541,ML249,ML-249,"N,N-Dicyclohexyl-5-cyclopropyl-3-isoxazolecarboxamide","N,NDicyclohexyl5cyclopropyl3isoxazolecarboxamide","N,N-dicyclohexyl-5-cycloprop
yl-1,2-oxazole-3-carboxamide","N,Ndicyclohexyl5cyclopropyl1,2oxazole3carboxamide",CHEMBL1970071,MLS003675929,GTPL9494,AOB1281,"CYM 554",BDBM50494318,MFCD09782,T3961}

> <pdid>
PD015905

> <targets>
{S1P3,LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{17253208}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9038    5.2491    0.0000 C   0  0
   -2.6072    6.0033    0.0000 C   0  0
   -2.6120    7.5033    0.0000 C   0  0
   -3.9134    8.2492    0.0000 C   0  0
   -5.2100    7.4951    0.0000 C   0  0
   -5.2053    5.9951    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  8  1  0
M  END
> <name>
CCI_2022

> <id>
29272

> <plate>
HYCPK24640

> <well>
E3

> <supplier_cmpd_name>
VUF10460

> <ctcr_id>
12262

> <supplier_cmpd_id>
HY-101420

> <smiles>
CN1CCN(CC1)c1cc(c2ccccc2)nc(N)n1

> <pd_targets>
{HRH4,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","5HT3 receptor","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","Histamine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by GPCR","Transmission across Chemical Synapses","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Class A/1 
(Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH4}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{VUF10460,"VUF 10460",1028327-66-3,1028327663,4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine,4(4methylpiperazin1yl)6phenylpyrimidin2amine,4-(4-Methyl-1-piperazinyl)-6-phenyl-2-Pyrimidinamine,4(4
Methyl1piperazinyl)6phenyl2Pyrimidinamine,"6-aryl-2-aminopyrimidine, 3","6aryl2aminopyrimidine, 3",CHEMBL492884,SCHEMBL2167865,BDBM26390,BCP28979,MFCD13187037,s6569,ZINC361395,T3963}

> <pdid>
PD016426

> <targets>
{H4 receptor,Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{25129523}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2494    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2570    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
29273

> <plate>
HYCPK24644

> <well>
M22

> <supplier_cmpd_name>
GAL-021

> <ctcr_id>
12287

> <supplier_cmpd_id>
HY-101422

> <smiles>
n1c(nc(nc1N(OC)C)NCCC)NCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{AL02,GAL-021,GAL021,1380341-99-0,1380341990,"6-(Methoxy(methyl)amino)-N2,N4-dipropyl-1,3,5-triazine-2,4-diamine","6(Methoxy(methyl)amino)N2,N4dipropyl1,3,5triazine2,4diamine",UNII-4RZ4OGT40Z,UNII4RZ4
OGT40Z,4RZ4OGT40Z,SCHEMBL9105353,"GAL 021",BCP20772,EX-A2726,EXA2726,AKOS030629509,CS-6340,CS6340,HY-101422,HY101422,Q20707338,C000593146,1,3,5-Triazine-2,5Triazine2,4,6-triam,6triam,T3557}

> <pdid>
PD063864

> <targets>
{BKCa-channel,Potassium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{57340959}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    2.5909   -6.0056    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
29274

> <plate>
HYCPK24644

> <well>
N6

> <supplier_cmpd_name>
Ralfinamide

> <ctcr_id>
15730

> <supplier_cmpd_id>
HY-101437

> <smiles>
C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FCE-26742A,HY-101437,Ralfinamide,Ralfinamide}

> <pdid>
PD070135

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6532    3.1236    0.0000 S   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -0.3298    6.2307    0.0000 O   0  0
   -5.1520    4.0729    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    7.6990    3.1150    0.0000 C   0  0
    7.6990    1.6150    0.0000 S   0  0
    6.3997    0.8654    0.0000 O   0  0
    8.9983    0.8654    0.0000 O   0  0
    7.6990    0.1150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
 13 14  2  0
 11 15  1  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
29275

> <plate>
HYCPK24640

> <well>
G3

> <supplier_cmpd_name>
Darbufelone (mesylate)

> <ctcr_id>
15174

> <supplier_cmpd_id>
HY-101438A

> <smiles>
CC(C)(C)c1cc(\C=C\2/SC(=NC2=O)N)cc(c1O)C(C)(C)C.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CI-1004 (mesylate)",HY-101438A,"Darbufelone (mesylate)","Darbufelone (mesylate)"}

> <pdid>
PD068630

> <targets>
{Leukotriene Receptor,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0180    4.4680    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5990    4.4584    0.0000 C   0  0
   -2.5989    5.9584    0.0000 O   0  0
   -3.8984    3.7090    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
CCI_2022

> <id>
29276

> <plate>
HYCPK24638

> <well>
D20

> <supplier_cmpd_name>
Trolox

> <ctcr_id>
3478

> <supplier_cmpd_id>
HY-101445

> <smiles>
Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O

> <pd_targets>
{PTGS2,AMPC,PTGS1,CYP3A4,TSHR,CYP1A2,ALD}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","C
ytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors",Cyclooxygenase,"CYP3 family","Glycoprotein hormone receptors","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Leishmania infection","Phas
e I - Functionalization of compounds","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Cytochrome P450 - a
rranged by substrate type","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite i
nfection",Xenobiotics,"Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{trolox,53188-07-1,53188071,"6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid","6Hydroxy2,5,7,8tetramethylchroman2carboxylic acid","TROLOX C","3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benz
opyran-2-carboxylic acid","3,4Dihydro6hydroxy2,5,7,8tetramethyl2H1benzopyran2carboxylic acid","6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid","6Hydroxy2,5,7,8tetramethylchromane2carboxylic a
cid",MFCD00006846,56305-04-,5630504,T1710,Prestw-530,Trolox}

> <pdid>
PD000212

> <targets>
{Apoptosis,Ferroptosis,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{40634}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
    0.0180    4.4680    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5990    4.4584    0.0000 C   0  0
   -3.8984    3.7090    0.0000 O   0  0
   -2.5989    5.9584    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <name>
CCI_2022

> <id>
29277

> <plate>
HYCPK24633

> <well>
L21

> <supplier_cmpd_name>
(R)-Trolox

> <ctcr_id>
15966

> <supplier_cmpd_id>
HY-101445A

> <smiles>
Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101445A,(R)-Trolox,(R)-Trolox}

> <pdid>
PD000212

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
29278

> <plate>
HYCPK24642

> <well>
G3

> <supplier_cmpd_name>
PBIT

> <ctcr_id>
15409

> <supplier_cmpd_id>
HY-101451

> <smiles>
Cc1ccc(cc1)N2Sc3ccccc3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101451,PBIT,PBIT}

> <pdid>
PD018380

> <targets>
{Histone Demethylase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    0.4550   -8.6768    0.0000 C   0  0
    1.9240   -8.3737    0.0000 N   0  0
    3.0387   -9.3774    0.0000 C   0  0
    2.8819  -10.8692    0.0000 S   0  0
    4.3378   -8.6275    0.0000 N   0  0
    4.0260   -7.1602    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 10  1  0
M  END
> <name>
CCI_2022

> <id>
29279

> <plate>
HYCPK24635

> <well>
I13

> <supplier_cmpd_name>
Ceefourin 1

> <ctcr_id>
14356

> <supplier_cmpd_id>
HY-101453

> <smiles>
CN1C(=S)NN=C1CSc2nc3ccccc3s2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101453,"Ceefourin 1","Ceefourin 1"}

> <pdid>
PD080266

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    7.6943   -2.2553    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  END
> <name>
CCI_2022

> <id>
29280

> <plate>
HYCPK24637

> <well>
K5

> <supplier_cmpd_name>
PCPA methyl ester (hydrochloride)

> <ctcr_id>
14734

> <supplier_cmpd_id>
HY-101456

> <smiles>
Cl.COC(=O)C(N)Cc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4-Chloro-DL-phenylalanine methyl ester (hydrochloride)",HY-101456,"PCPA methyl ester (hydrochloride)","PCPA methyl ester (hydrochloride)"}

> <pdid>
PD034409

> <targets>
{5-HT Receptor,Tryptophan Hydroxylase}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    4.2164    1.2947    0.0000 C   0  0
    3.4641   -0.0030    0.0000 N   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    4.2127   -1.3038    0.0000 C   0  0
    3.4605   -2.6016    0.0000 O   0  0
    5.7135   -1.3069    0.0000 O   0  0
    6.4621   -2.6077    0.0000 C   0  0
    5.8364   -3.9570    0.0000 N   0  0
    6.9477   -4.9645    0.0000 S   0  0
    8.2493   -4.2190    0.0000 N   0  0
    7.9425   -2.7507    0.0000 C   0  0
    8.9439   -1.6329    0.0000 N   0  0
    8.5918   -0.1802    0.0000 C   0  0
    9.6783    0.8540    0.0000 C   0  0
   11.1172    0.4302    0.0000 O   0  0
   11.4696   -1.0278    0.0000 C   0  0
   10.3831   -2.0620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
29281

> <plate>
HYCPK24633

> <well>
J7

> <supplier_cmpd_name>
JZP-430

> <ctcr_id>
13992

> <supplier_cmpd_id>
HY-101457

> <smiles>
CN(C1CCCCCCC1)C(=O)Oc2nsnc2N3CCOCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101457,JZP-430,JZP-430}

> <pdid>
PD064353

> <targets>
{MAGL}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   10.4254    4.6440    0.0000 Cl  0  0
    7.9254    4.6440    0.0000 Cl  0  0
    2.2393   -0.8531    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    0.1196   -2.3934    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    0.4164    3.9144    0.0000 C   0  0
   -0.1953    5.2849    0.0000 S   0  0
    0.6849    6.5005    0.0000 C   0  0
    0.0732    7.8709    0.0000 N   0  0
   -1.4195    8.0274    0.0000 C   0  0
   -2.0329    9.3962    0.0000 C   0  0
   -3.5250    9.5495    0.0000 C   0  0
   -4.4039    8.3339    0.0000 C   0  0
   -3.7905    6.9650    0.0000 C   0  0
   -2.2984    6.8117    0.0000 C   0  0
    2.1780    6.3485    0.0000 N   0  0
    3.0569    7.5651    0.0000 C   0  0
    4.5495    7.4154    0.0000 C   0  0
    5.4254    8.6331    0.0000 C   0  0
    4.8088   10.0005    0.0000 C   0  0
    3.3163   10.1503    0.0000 C   0  0
    2.4404    8.9326    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  3
 12  4  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
29282

> <plate>
HYCPK24637

> <well>
D18

> <supplier_cmpd_name>
IT1t (dihydrochloride)

> <ctcr_id>
14656

> <supplier_cmpd_id>
HY-101458A

> <smiles>
Cl.Cl.CC1(C)CN2C(=CSC2=N1)CS\C(=N/C3CCCCC3)\NC4CCCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101458A,"IT1t (dihydrochloride)","IT1t (dihydrochloride)"}

> <pdid>
PD048861

> <targets>
{CXCR,HIV}

> <classes>
{Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 N   0  0
   -0.0080    6.0003    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
29283

> <plate>
HYCPK24638

> <well>
B6

> <supplier_cmpd_name>
RAD51 Inhibitor B02

> <ctcr_id>
8241

> <supplier_cmpd_id>
HY-101462

> <smiles>
O=C1N(Cc2ccccc2)C(=Nc3ccccc13)/C=C/c4cccnc4

> <pd_targets>
{HKDC1,DNAB,RAD1,MAPT,L3MBTL1,RAD51,APEX1,RECA,ALDH1A1,CFTR,GOPC,CASP6,KDM4E,TDP1,EIF4G1,KMT2A,FFP}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator","Ion channel",Transferase,Reader,Oxidoreductase,"Other ion channel",Protease,Eraser,Hydrolase,"Methyl-lysine/arginine bi
nding protein","Chloride channel","Cysteine protease","Lysine demethylase",Bromodomain,"MBT domain","Cystic fibrosis transmembrane conductance regulator","Cysteine protease CD clan","Jumonji domain-co
ntaining","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Chromatin modifying enzymes","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","C14: Caspase"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Gene expression (Transcription)",Metabolism,"Metabolism of proteins","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","RNA Polymerase II Transc
ription","Base Excision Repair","Biological oxidations",Translation,"Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Resolu
tion of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Eukaryotic Translation Initiation","HDR through Homologous Recombination (HRR) or Single
 Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Eth
anol oxidation","Cap-dependent Translation Initiation","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Regulation of TP53 Act
ivity","PCNA-Dependent Long Patch Base Excision Repair","TP53 Regulates Transcription of Cell Death Genes","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent bin
ding to 43S","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Regulation 
of TP53 Activity through Methylation","TP53 Regulates Transcription of Caspase Activators and Caspases","Translation initiation complex formation","Presynaptic phase of homologous DNA pairing and stra
nd exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RAD51 inhibitor B02",1290541-46-6,1290541466,(E)-3-Benzyl-2-(2-(pyridin-3-yl)vinyl)quinazolin-4(3H)-one,(E)3Benzyl2(2(pyridin3yl)vinyl)quinazolin4(3H)one,B02,MLS000709026,3-benzyl-2-((E)-2-pyridin-3
-ylethenyl)quinazolin-4-one,3benzyl2((E)2pyridin3ylethenyl)quinazolin4one,SMR000289793,3-Benzyl-2-((E)-2-(3-pyridinyl)ethenyl)-4(3H)-quinazol,3Benzyl2((E)2(3pyridinyl)ethenyl)4(3H)quinazol,T4656,1911}

> <pdid>
PD003539

> <targets>
{Apoptosis,RAD51}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5738263}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    4.3452   -0.0184    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8817   -2.5602    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 N   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
   -6.5018   -3.7420    0.0000 C   0  0
   -6.5067   -5.2420    0.0000 O   0  0
   -7.7992   -2.9877    0.0000 C   0  0
   -9.1010   -3.7330    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7504   -7.0088    0.0000 C   0  0
    4.2462   -6.8960    0.0000 C   0  0
    5.0948   -8.1338    0.0000 O   0  0
    6.5912   -8.0188    0.0000 C   0  0
    7.4412   -9.2547    0.0000 C   0  0
    8.9366   -9.1367    0.0000 C   0  0
    9.5820   -7.7827    0.0000 C   0  0
    8.7321   -6.5467    0.0000 C   0  0
    7.2368   -6.6647    0.0000 C   0  0
    4.8963   -5.5442    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
  9 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  4  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  2  0
 35 23  1  0
M  END
> <name>
CCI_2022

> <id>
29284

> <plate>
HYCPK24639

> <well>
K5

> <supplier_cmpd_name>
Zanubrutinib

> <ctcr_id>
15051

> <supplier_cmpd_id>
HY-101474A

> <smiles>
NC(=O)c1c2NCC[C@@H](C3CCN(CC3)C(=O)C=C)n2nc1c4ccc(Oc5ccccc5)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BGB-3111,HY-101474A,Zanubrutinib,Zanubrutinib}

> <pdid>
PD102989

> <targets>
{BTK,Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 80 84  0  0  1  0            999 V2000
   -1.9461    0.8271    0.0000 C   0  0
   -0.6486    0.0744    0.0000 C   0  0
    0.6517    0.8222    0.0000 C   0  0
   -0.6508   -1.4264    0.0000 C   0  0
    0.6474   -2.1795    0.0000 C   0  0  2  0  0  0
    1.1604   -3.5890    0.0000 N   0  0
   -0.1385   -4.3392    0.0000 C   0  0
    2.6386   -3.8492    0.0000 C   0  0
    3.6026   -2.6999    0.0000 O   0  0
    3.1516   -5.2587    0.0000 C   0  0  1  0  0  0
    2.1845   -6.4064    0.0000 C   0  0
    2.6941   -7.8181    0.0000 C   0  0
    1.7292   -8.9666    0.0000 C   0  0
    2.2413  -10.3765    0.0000 C   0  0
    3.7184  -10.6379    0.0000 C   0  0
    4.6833   -9.4895    0.0000 C   0  0
    4.1712   -8.0796    0.0000 C   0  0
    4.2307  -12.0485    0.0000 N   0  0
    3.2677  -13.1986    0.0000 C   0  0
    3.7820  -14.6076    0.0000 C   0  0
    5.2595  -14.8667    0.0000 O   0  0
    6.2226  -13.7168    0.0000 C   0  0
    5.7082  -12.3077    0.0000 C   0  0
    4.6297   -5.5189    0.0000 O   0  0
    5.5948   -4.3695    0.0000 C   0  0
    5.0818   -2.9599    0.0000 O   0  0
    7.0729   -4.6296    0.0000 C   0  0  2  0  0  0
    7.0698   -6.1304    0.0000 C   0  0
    5.7690   -6.8790    0.0000 C   0  0
    5.7659   -8.3790    0.0000 C   0  0
    4.4713   -6.1267    0.0000 C   0  0
    8.0380   -3.4802    0.0000 N   0  0
    9.0022   -2.3311    0.0000 C   0  0
    9.5161   -3.7403    0.0000 C   0  0
   10.0291   -5.1499    0.0000 O   0  0
   10.4812   -2.5910    0.0000 C   0  0  1  0  0  0
   11.9584   -2.8517    0.0000 C   0  0
    9.9682   -1.1814    0.0000 O   0  0
   10.9332   -0.0320    0.0000 C   0  0
   12.4104   -0.2927    0.0000 O   0  0
   10.4202    1.3775    0.0000 C   0  0  1  0  0  0
   11.7215    2.1253    0.0000 C   0  0
   13.0202    1.3730    0.0000 C   0  0
   14.3208    2.1204    0.0000 C   0  0
   13.0176   -0.1270    0.0000 C   0  0
    8.9421    1.6377    0.0000 N   0  0
    7.9781    0.4884    0.0000 C   0  0
    8.4291    3.0472    0.0000 C   0  0
    9.3931    4.1964    0.0000 O   0  0
    6.9510    3.3073    0.0000 C   0  0  1  0  0  0
    6.4406    1.8960    0.0000 C   0  0
    7.4069    0.7477    0.0000 C   0  0
    6.4468   -0.4048    0.0000 C   0  0
    6.9647   -1.8126    0.0000 C   0  0
    8.4428   -2.0679    0.0000 C   0  0
    9.4030   -0.9155    0.0000 C   0  0
    8.8851    0.4922    0.0000 C   0  0
    8.9610   -3.4764    0.0000 N   0  0
    8.0026   -4.6304    0.0000 C   0  0
    8.5228   -6.0373    0.0000 C   0  0
   10.0013   -6.2903    0.0000 O   0  0
   10.9597   -5.1364    0.0000 C   0  0
   10.4395   -3.7295    0.0000 C   0  0
    6.4379    4.7169    0.0000 O   0  0
    4.9598    4.9770    0.0000 C   0  0
    4.4468    6.3866    0.0000 O   0  0
    3.9947    3.8276    0.0000 C   0  0  2  0  0  0
    4.9618    2.6799    0.0000 C   0  0
    4.9658    1.1791    0.0000 C   0  0
    6.2664    0.4318    0.0000 C   0  0
    3.6686    0.4260    0.0000 C   0  0
    2.5166    4.0878    0.0000 N   0  0
    2.0036    5.4973    0.0000 C   0  0
    1.5515    2.9384    0.0000 C   0  0
    0.0743    3.1991    0.0000 O   0  0
    2.0646    1.5288    0.0000 C   0  0  1  0  0  0
    3.5417    1.2681    0.0000 C   0  0
    1.0995    0.3794    0.0000 O   0  0
    1.6125   -1.0301    0.0000 C   0  0
    3.0897   -1.2908    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 43 45  1  0
 41 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  1
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 55 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 50 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  6
 68 69  1  0
 69 70  1  0
 69 71  1  0
 67 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  1
 76 78  1  0
 78 79  1  0
 79  5  1  0
 79 80  2  0
M  END
> <name>
CCI_2022

> <id>
29285

> <plate>
HYCPK24636

> <well>
C22

> <supplier_cmpd_name>
Emodepside

> <ctcr_id>
14484

> <supplier_cmpd_id>
HY-101476

> <smiles>
CC(C)C[C@@H]1N(C)C(=O)[C@@H](Cc2ccc(cc2)N3CCOCC3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(cc4)N5CCOCC5)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bay 44-4400",HY-101476,Emodepside,Emodepside}

> <pdid>
PD063954

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    6.5271   -5.6548    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.2473   -8.7521    0.0000 O   0  0
    2.6747   -6.1134    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
M  END
> <name>
CCI_2022

> <id>
29286

> <plate>
HYCPK24639

> <well>
L12

> <supplier_cmpd_name>
Fenobam

> <ctcr_id>
15055

> <supplier_cmpd_id>
HY-101478

> <smiles>
CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101478,Fenobam,Fenobam}

> <pdid>
PD002668

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 C   0  0
  -10.3929    6.0001    0.0000 C   0  0
  -10.3908    7.5009    0.0000 C   0  0
  -11.6872    8.2555    0.0000 C   0  0
  -11.6821    9.7555    0.0000 C   0  0
  -10.3805   10.5010    0.0000 C   0  0
   -9.0840    9.7466    0.0000 C   0  0
   -9.0892    8.2466    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  0
 26 12  1  0
  8 27  1  0
 27 28  2  0
 28  5  1  0
M  END
> <name>
CCI_2022

> <id>
29287

> <plate>
HYCPK24645

> <well>
J8

> <supplier_cmpd_name>
LF3

> <ctcr_id>
15819

> <supplier_cmpd_id>
HY-101486

> <smiles>
NS(=O)(=O)c1ccc(NC(=S)N2CCN(C\C=C\c3ccccc3)CC2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101486,LF3,LF3}

> <pdid>
PD063654

> <targets>
{²-catenin}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   14.2691    8.2599    0.0000 C   0  0
   14.2743    6.7599    0.0000 N   0  0
   15.5760    6.0144    0.0000 C   0  0
   15.5812    4.5144    0.0000 C   0  0
   14.2848    3.7598    0.0000 N   0  0
   14.2870    2.2590    0.0000 C   0  0
   12.9888    1.5059    0.0000 C   0  0
   11.6897    2.2559    0.0000 C   0  0
   10.3907    1.5058    0.0000 C   0  0
   10.3906    0.0058    0.0000 C   0  0
    9.0924   -0.7473    0.0000 N   0  0
    9.0946   -2.2481    0.0000 C   0  0
   10.3949   -2.9959    0.0000 O   0  0
    7.7964   -3.0012    0.0000 C   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    3.8993   -5.2512    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.6898   -0.7442    0.0000 C   0  0
   12.9888    0.0059    0.0000 C   0  0
   14.2886   -0.7445    0.0000 C   0  0
   14.2896   -2.2445    0.0000 F   0  0
   15.5874    0.0060    0.0000 F   0  0
   15.5880   -1.4938    0.0000 F   0  0
   12.9831    4.5054    0.0000 C   0  0
   12.9779    6.0054    0.0000 C   0  0
   18.0894    1.1299    0.0000 O   0  0
   19.3886    1.8795    0.0000 C   0  0
   20.6879    1.1299    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 30 31  1  0
 31 23  2  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  1  0
 39  2  1  0
 40 41  1  0
 41 42  2  0
M  END
> <name>
CCI_2022

> <id>
29288

> <plate>
HYCPK24639

> <well>
I15

> <supplier_cmpd_name>
GZD856 (formic)

> <ctcr_id>
15029

> <supplier_cmpd_id>
HY-101489A

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5ccnn5c4)cc2C(F)(F)F)CC1.OC=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101489A,"GZD856 (formic)","GZD856 (formic)"}

> <pdid>
PD156733

> <targets>
{Apoptosis,Bcr-Abl,PDGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.4971   -2.6016    0.0000 O   0  0
    2.2493   -1.3039    0.0000 C   0  0
    3.7493   -1.3070    0.0000 O   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7526    1.2945    0.0000 C   0  0
   -2.2578    1.2945    0.0000 C   0  0
   -3.0105    0.0000    0.0000 C   0  0
   -2.2578   -1.2945    0.0000 C   0  0
   -0.7526   -1.2945    0.0000 C   0  0
   -3.7631   -1.2945    0.0000 C   0  0
   -5.2683   -1.2945    0.0000 C   0  0
   -6.0209    0.0000    0.0000 N   0  0
   -5.2683    1.2945    0.0000 C   0  0
   -3.7631    1.2945    0.0000 C   0  0
   -7.5217    0.0000    0.0000 C   0  0
   -8.2669   -1.3019    0.0000 C   0  0
   -9.7668   -1.3075    0.0000 C   0  0
  -10.5151   -2.6085    0.0000 O   0  0
  -12.0159   -2.6119    0.0000 C   0  0
  -12.7638   -3.9122    0.0000 F   0  0
  -12.7685   -1.3144    0.0000 F   0  0
  -13.5159   -2.6147    0.0000 F   0  0
  -10.5217   -0.0113    0.0000 C   0  0
   -9.7765    1.2906    0.0000 C   0  0
   -8.2765    1.2961    0.0000 C   0  0
   -7.5314    2.5980    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29289

> <plate>
HYCPK24639

> <well>
J14

> <supplier_cmpd_name>
GPR120 Agonist 3

> <ctcr_id>
15036

> <supplier_cmpd_id>
HY-101492

> <smiles>
OC(=O)CC1CCC2(CC1)CCN(CC2)c3cc(OC(F)(F)F)ccc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101492,"GPR120 Agonist 3","GPR120 Agonist 3"}

> <pdid>
PD017689

> <targets>
{GPR120}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3738    2.7955    0.0000 N   0  0
    4.6857    4.2627    0.0000 C   0  0
    6.1123    4.7263    0.0000 C   0  0
    7.2270    3.7227    0.0000 O   0  0
    6.9152    2.2554    0.0000 C   0  0
    5.4887    1.7919    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 S   0  0
   -3.1750   -1.0316    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -4.6023   -1.4954    0.0000 C   0  0
   -5.0215   -2.9305    0.0000 C   0  0
   -6.4789   -3.2854    0.0000 C   0  0
   -7.5149   -2.2006    0.0000 N   0  0
   -7.0935   -0.7610    0.0000 C   0  0
   -8.1279    0.3264    0.0000 N   0  0
   -7.7043    1.7662    0.0000 C   0  0
   -6.2964    2.2456    0.0000 C   0  0
   -6.3353    3.7451    0.0000 C   0  0
   -7.7734    4.1715    0.0000 N   0  0
   -8.6233    2.9355    0.0000 N   0  0
  -10.1225    2.8877    0.0000 C   0  0
   -5.6361   -0.4062    0.0000 N   0  0
    2.2393   -0.8534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15  2  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 29 30  1  0
 23 31  2  0
 31 19  1  0
  2 32  1  0
M  END
> <name>
CCI_2022

> <id>
29290

> <plate>
HYCPK24644

> <well>
D9

> <supplier_cmpd_name>
LY3214996

> <ctcr_id>
12498

> <supplier_cmpd_id>
HY-101494

> <smiles>
CC1(N(CCN2CCOCC2)C(=O)c2c1sc(c2)c1ccnc(Nc2ccnn2C)n1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ERK inhibitor"}

> <synonyms>
{LY3214996,1951483-29-6,1951483296,LY-3214996,GTPL9975,SCHEMBL17837273,BCP19982,EX-A2560,EXA2560,NSC803410,s8534,CCG-269274,CCG269274,CS-6974,CS6974,NSC-803410,AK689304,BS-15775,BS15775,HY-101494,HY10
1494,"LY 3214996",A16843,CC1(N(C(C2=C1SC(=C2)C1=NC(=NC=C1)NC1=CC=NN1C)=O)CCN1CCOCC1)C,KE8,T4091}

> <pdid>
PD064929

> <targets>
{ERK1,ERK2,ERK}

> <classes>
{MAPK,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{121408882}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
   -2.6127  -11.0823    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 S   0  0
   -0.6835   -9.3403    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0  1  0  0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.1979   -5.9466    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0  2  0  0  0
    2.4192   -8.3243    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 11  1  0
  6 18  1  0
 18 19  1  0
 19  4  1  0
 19 20  1  6
M  END
> <name>
CCI_2022

> <id>
29291

> <plate>
HYCPK24634

> <well>
A19

> <supplier_cmpd_name>
MT-DADMe-ImmA

> <ctcr_id>
14059

> <supplier_cmpd_id>
HY-101496

> <smiles>
CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MTDIA,"Methylthio-DADMe-Immucillin A",HY-101496,MT-DADMe-ImmA,MT-DADMe-ImmA}

> <pdid>
PD004286

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    4.0097   -3.2952    0.0000 C   0  0
    3.1255   -2.0835    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -3.7332   -0.7122    0.0000 O   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8788   -4.1903    0.0000 O   0  0
   -5.7796   -5.7206    0.0000 O   0  0
    0.0000    2.7767    0.0000 C   0  0
    1.1393    3.7252    0.0000 C   0  0
    0.5656    5.1112    0.0000 C   0  0
   -0.9298    4.9939    0.0000 C   0  0
   -1.2803    3.5354    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END
> <name>
CCI_2022

> <id>
29292

> <plate>
HYCPK24634

> <well>
A21

> <supplier_cmpd_name>
HTS01037

> <ctcr_id>
14061

> <supplier_cmpd_id>
HY-101503

> <smiles>
COC(=O)c1sc(cc1NC(=O)\C=C\C(=O)O)c2cccs2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101503,HTS01037,HTS01037}

> <pdid>
PD019578

> <targets>
{FABP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6047    4.4980    0.0000 C   0  0
    3.9055    5.2465    0.0000 C   0  0
    5.2035    4.4947    0.0000 C   0  0
    6.5036    5.2429    0.0000 C   0  0
    6.5057    6.7429    0.0000 C   0  0
    5.2077    7.4947    0.0000 C   0  0
    5.2099    8.9947    0.0000 O   0  0
    3.9076    6.7465    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1047    0.0000    0.0000 S   0  0
   -5.8555    1.2985    0.0000 O   0  0
   -5.8543   -1.2993    0.0000 O   0  0
   -6.6047   -0.0008    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 16  2  0
 21 22  1  0
 22  2  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
29293

> <plate>
HYCPK24634

> <well>
G17

> <supplier_cmpd_name>
TC13172

> <ctcr_id>
14132

> <supplier_cmpd_id>
HY-101524

> <smiles>
CN1C(=O)N(CC#Cc2cccc(O)c2)c3nc(n(C)c3C1=O)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101524,TC13172,TC13172}

> <pdid>
PD102925

> <targets>
{Mixed Lineage Kinase}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 22  0  0  0  0            999 V2000
   37.2998    1.1254    0.0000 n   0  0  0  0  0 15
   34.7998    1.1254    0.0000 n   0  0  0  0  0 15
   32.2998    1.1254    0.0000 =   0  0
   29.7998    1.1254    0.0000 10  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2991    0.7496    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
A    1
n
A    2
n
A    3
=
A    4
10
M  END
> <name>
CCI_2022

> <id>
29294

> <plate>
HYCPK24638

> <well>
H6

> <supplier_cmpd_name>
Polyoxyethylene stearate

> <ctcr_id>
14857

> <supplier_cmpd_id>
HY-101530

> <smiles>
['n'].['n'].['='].['10'].CCCCCCCCCCCCCCCCCC(=O)OCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{POES,HY-101530,"Polyoxyethylene stearate","Polyoxyethylene stearate"}

> <pdid>
PD013411

> <targets>
{Bacterial,P-glycoprotein}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 52  0  0  0  0            999 V2000
   -2.5689   -0.8570    0.0000 C   0  0
   -1.2255   -1.5243    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 S   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 C   0  0
    6.5000   -3.7500    0.0000 C   0  0
    7.8000   -4.5000    0.0000 C   0  0
    9.1000   -3.7500    0.0000 C   0  0
    9.1000   -2.2500    0.0000 S   0  0
   10.4000   -1.5000    0.0000 C   0  0
   10.4000    0.0000    0.0000 C   0  0
    9.1000    0.7500    0.0000 C   0  0
    9.1000    2.2500    0.0000 O   0  0
    7.8000    3.0000    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    3.3500    0.7795    0.0000 C   0  0
    4.1891   -0.4619    0.0000 C   0  0
    3.5334   -1.8110    0.0000 O   0  0
    5.6853   -0.3557    0.0000 O   0  0
    1.8500    0.7795    0.0000 N   0  0
    0.9951   -0.4530    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5988   -0.0002    0.0000 C   0  0
    2.5985   -1.5002    0.0000 Cl  0  0
    3.8981    0.7494    0.0000 C   0  0
    3.8985    2.2494    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    7.8015   -0.0006    0.0000 C   0  0
    6.5023    0.7491    0.0000 C   0  0
    5.2035   -0.0012    0.0000 C   0  0
    5.2038   -1.5012    0.0000 C   0  0
    6.5031   -2.2509    0.0000 C   0  0
    7.8019   -1.5006    0.0000 C   0  0
    9.1012   -2.2502    0.0000 C   0  0
    7.2500   -5.9705    0.0000 N   0  0
    8.1049   -7.2030    0.0000 C   0  0
    5.7500   -5.9705    0.0000 N   0  0
    0.3632   -3.3591    0.0000 N   0  0
   -1.0977   -3.0188    0.0000 N   0  0
   -2.2317   -4.0007    0.0000 C   0  0
   12.9000   -2.1018    0.0000 R   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28  3  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 20  1  0
 33 27  1  0
 15 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 34  1  0
 39 40  2  0
 40 13  1  0
 10 41  1  0
 41 42  1  0
 41 43  1  0
 43  8  2  0
  4 44  2  0
 44 45  1  0
 45  2  1  0
 45 46  1  0
M  END
> <name>
CCI_2022

> <id>
29295

> <plate>
HYCPK24640

> <well>
O4

> <supplier_cmpd_name>
AZD-5991

> <ctcr_id>
16242

> <supplier_cmpd_id>
HY-101533

> <smiles>
Cc1c2c(CSCc3cc(CSc4cc(OCCCc5c(C(=O)O)n(C)c6c2c(Cl)ccc56)c7ccccc7c4)n(C)n3)nn1C.[RH]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101533,AZD-5991,AZD-5991}

> <pdid>
PD118003

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1875   -2.6385    0.0000 C   0  0
   -3.6507   -4.0652    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 N   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -7.1991    1.6831    0.0000 C   0  0
   -7.8092    3.0535    0.0000 C   0  0
   -6.9275    4.2670    0.0000 C   0  0
   -5.4358    4.1102    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  0
  8 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22  7  1  0
 22 13  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
CCI_2022

> <id>
29296

> <plate>
HYCPK24638

> <well>
H20

> <supplier_cmpd_name>
HI-TOPK-032

> <ctcr_id>
14855

> <supplier_cmpd_id>
HY-101550

> <smiles>
O=C(Nc1ccn2c(c1)c(C#N)c3nc4ccccc4nc23)c5cccs5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101550,HI-TOPK-032,HI-TOPK-032}

> <pdid>
PD069975

> <targets>
{TOPK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992   -0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  3  0
M  END
> <name>
CCI_2022

> <id>
29297

> <plate>
HYCPK24634

> <well>
C15

> <supplier_cmpd_name>
Guancydine

> <ctcr_id>
14079

> <supplier_cmpd_id>
HY-101554

> <smiles>
CCC(C)(C)NC(=N)NC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Guancidine,HY-101554,Guancydine,Guancydine}

> <pdid>
PD073844

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    9.0250  -17.2867    0.0000 C   0  0
    7.7325  -16.5255    0.0000 C   0  0
    6.4273  -17.2646    0.0000 O   0  0
    7.7460  -15.0247    0.0000 N   0  0
    9.0502  -14.2837    0.0000 C   0  0
    9.0606  -12.7837    0.0000 C   0  0
    7.7668  -12.0247    0.0000 C   0  0
    6.4626  -12.7658    0.0000 C   0  0
    6.4522  -14.2657    0.0000 C   0  0
    7.7741  -10.5239    0.0000 N   0  0
    6.4785   -9.7663    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8856   -8.2573    0.0000 N   0  0
    3.8804   -9.7573    0.0000 C   0  0
    5.1769  -10.5118    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 24  1  0
M  END
> <name>
CCI_2022

> <id>
29298

> <plate>
HYCPK24642

> <well>
M15

> <supplier_cmpd_name>
GSK3326595

> <ctcr_id>
15466

> <supplier_cmpd_id>
HY-101563

> <smiles>
CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[C@H](O)CN3CCc4ccccc4C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EPZ015938,HY-101563,GSK3326595,GSK3326595}

> <pdid>
PD063629

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 C   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -2.6061    7.5002    0.0000 C   0  0  1  0  0  0
   -1.3926    8.3600    0.0000 C   0  0
   -1.8561    9.7866    0.0000 C   0  0  2  0  0  0
   -3.3561    9.7866    0.0000 C   0  0  2  0  0  0
   -4.2378   11.0001    0.0000 O   0  0
   -3.8196    8.3600    0.0000 C   0  0  2  0  0  0
   -5.2434    7.8880    0.0000 O   0  0
   -0.9740   11.0008    0.0000 N   0  0
    0.5077   10.8623    0.0000 C   0  0
    1.0812   12.2484    0.0000 C   0  0
   -0.0594   13.2213    0.0000 C   0  0
   -0.0993   14.7208    0.0000 C   0  0
    1.1794   15.5051    0.0000 N   0  0
   -1.4178   15.4360    0.0000 N   0  0
   -2.6964   14.6517    0.0000 C   0  0
   -2.6566   13.1523    0.0000 N   0  0
   -1.3380   12.4371    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14  9  1  0
 14 15  1  1
 11 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 19  1  0
  6 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29299

> <plate>
HYCPK24642

> <well>
E16

> <supplier_cmpd_name>
JNJ-64619178

> <ctcr_id>
15394

> <supplier_cmpd_id>
HY-101564

> <smiles>
Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5c(N)ncnc45)ccc2cc1Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101564,JNJ-64619178,JNJ-64619178}

> <pdid>
PD102914

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0  2  0  0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -0.7536    5.2860    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 N   0  0
    2.6367    3.3928    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8102   -3.8625    0.0000 C   0  0
   -3.3444   -5.2884    0.0000 C   0  0
   -1.8444   -5.2860    0.0000 N   0  0
   -1.3832   -3.8587    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 21 27  1  0
 27 17  1  0
 27 28  2  0
 28  8  1  0
M  END
> <name>
CCI_2022

> <id>
29300

> <plate>
HYCPK24643

> <well>
L7

> <supplier_cmpd_name>
Elimusertib

> <ctcr_id>
15584

> <supplier_cmpd_id>
HY-101566

> <smiles>
C[C@@H]1COCCN1c2cc(c3ccnn3C)c4ccnc(c5ccn[nH]5)c4n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BAY 1895344",HY-101566,Elimusertib,Elimusertib}

> <pdid>

> <targets>
{ATM/ATR}

> <classes>
{Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 42  0  0  1  0            999 V2000
    1.6120   -3.9767    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.7073    1.5263    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1856   -2.6392    0.0000 C   0  0  1  0  0  0
   -2.1793   -3.7526    0.0000 C   0  0
   -2.6381   -5.1808    0.0000 C   0  0
   -1.6308   -6.2922    0.0000 C   0  0
   -0.1646   -5.9756    0.0000 O   0  0
    0.2943   -4.5476    0.0000 C   0  0
   -0.7130   -3.4361    0.0000 C   0  0
   -4.6529   -2.9544    0.0000 C   0  0
   -5.1163   -4.3811    0.0000 C   0  0
   -6.5835   -4.6932    0.0000 C   0  0
   -7.5873   -3.5786    0.0000 C   0  0
   -7.1240   -2.1519    0.0000 C   0  0
   -5.6569   -1.8398    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.1999    1.6832    0.0000 C   0  0
   -8.0812    0.4694    0.0000 C   0  0
   -8.6918    1.8393    0.0000 C   0  0
   -7.8109    3.0531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 18 32  1  0
 32 11  1  0
 32 33  2  0
 33  8  1  0
 15 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
29301

> <plate>
HYCPK24642

> <well>
O16

> <supplier_cmpd_name>
BMS-986158

> <ctcr_id>
15484

> <supplier_cmpd_id>
HY-101567

> <smiles>
Cc1nnn(C)c1c2cnc3c4ccc(cc4n([C@@H](C5CCOCC5)c6ccccc6)c3c2)C(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101567,BMS-986158,BMS-986158}

> <pdid>
PD102909

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   11.6880    3.7674    0.0000 C   0  0
   10.3905    3.0147    0.0000 O   0  0
   10.3927    1.5139    0.0000 C   0  0
    9.0945    0.7607    0.0000 C   0  0
    9.0967   -0.7401    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0983   -3.7436    0.0000 C   0  0
   10.3973   -4.4936    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 C   0  0
   -5.1981   -2.9955    0.0000 N   0  0
   -5.1929   -1.4954    0.0000 C   0  0
   -6.4894   -0.7410    0.0000 C   0  0
   -7.7910   -1.4865    0.0000 N   0  0
   -7.7962   -2.9865    0.0000 C   0  0
   -6.4997   -3.7409    0.0000 C   0  0
   -6.5050   -5.2409    0.0000 O   0  0
   -9.0874   -0.7320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  3  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 33 37  1  0
M  END
> <name>
CCI_2022

> <id>
29302

> <plate>
HYCPK24639

> <well>
A18

> <supplier_cmpd_name>
Roblitinib

> <ctcr_id>
12560

> <supplier_cmpd_id>
HY-101568

> <smiles>
COCCNc1cc(ncc1C#N)NC(=O)N1CCCc2c1nc(C=O)c(c2)CN1CCN(CC1=O)C

> <pd_targets>
{FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR","Signaling by FGFR4","Downstream signaling of activated FGFR4","FRS-mediated FGFR4 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{FGF401,Roblitinib,1708971-55-4,1708971554,FGF-401,UNII-M64JF6WMSA,UNIIM64JF6WMSA,M64JF6WMSA,NVP-FGF401,NVPFGF401,"Roblitinib (INN)","Roblitinib; FGF-401","Roblitinib; FGF401",NVP-FGF-401,GTPL9768,CHE
MBL3908979,"FGF 401 (WHO-DD)","FGF 401 (WHODD)",SCHEMBL16668840,"FGF 401",BDBM209325,AMY39077,BCP25143,EX-A1341,EXA1341,Example,T4235}

> <pdid>
PD076559

> <targets>
{FGFR4,FGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{118036971}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 N   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -2.6104    6.0021    0.0000 O   0  0
   -0.0118    6.0116    0.0000 C   0  0
    1.2885    5.2638    0.0000 N   0  0
    2.5863    6.0160    0.0000 C   0  0
    2.5838    7.5160    0.0000 C   0  0
    1.2835    8.2638    0.0000 N   0  0
   -0.0142    7.5117    0.0000 C   0  0
   -1.3145    8.2596    0.0000 N   0  0
    3.8873    5.2678    0.0000 C   0  0
    5.1840    6.0219    0.0000 N   0  0
    6.4854    5.2761    0.0000 C   0  0
    6.4903    3.7762    0.0000 C   0  0
    5.1937    3.0219    0.0000 C   0  0
    3.8922    3.7677    0.0000 C   0  0
    2.5949    3.0130    0.0000 C   0  0
    2.5989    1.5130    0.0000 F   0  0
    1.2937    3.7592    0.0000 F   0  0
    1.2980    2.2594    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
29303

> <plate>
HYCPK24642

> <well>
H20

> <supplier_cmpd_name>
Darovasertib

> <ctcr_id>
15420

> <supplier_cmpd_id>
HY-101569

> <smiles>
CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LXS196,IDE196,HY-101569,Darovasertib,Darovasertib}

> <pdid>
PD102907

> <targets>
{PKC}

> <classes>
{Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7433    0.0000 C   0  0
   -7.7980   -2.9910    0.0000 C   0  0
   -9.0993   -3.7387    0.0000 N   0  0
  -10.3984   -2.9888    0.0000 C   0  0
  -11.6975   -3.7388    0.0000 C   0  0
  -11.6975   -5.2388    0.0000 N   0  0
  -12.9965   -5.9887    0.0000 C   0  0
  -10.3985   -5.9888    0.0000 C   0  0
   -9.0994   -5.2388    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 Cl  0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 13 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29  7  1  0
 29 11  1  0
  8 30  1  0
 30 31  3  0
  5 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
29304

> <plate>
HYCPK24639

> <well>
A5

> <supplier_cmpd_name>
Bosutinib

> <ctcr_id>
570

> <supplier_cmpd_id>
HY-10158

> <smiles>
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl

> <pd_targets>
{EPHA4,JAK2,MAP3K12,CDK14,SLK,SRC,FYN,ABL1,PAK1,CLK2,FLT3,ALK,MINK1,EGFR,MET,ROCK2,LRRK2,MAP3K19,MAP2K2,RIOK1,KIT,LCK,TAOK3,MYO3A,CIT,STK36,BMP2K,MAP4K4,TNK2,BMX,MAP2K1,BTK,FGR,PTK2B,STK4,ERBB4,STK32A
,RIOK3,WEE1,CDK7,DDR2,DDR1,PAK3,MAP2K3,TIE1,STK3,STK25,MAP3K2,SRPK3,ULK2,AXL,FES,IRAK4,SYK,MAP4K2,TEC,STK24,MERTK,NEK2,ERBB3,PAK2,RPS6KB1,MAP3K13,PKMYT1,CAMK1D,ABL2,LYN,PDGFRA,RIPK2,STK33,DCLK3,GRK7,H
IPK4,NIM1K,STK10,SIK1,YES1,HCK,TXK,NTRK3,TLK2,CHEK2,MAP2K5,DSTYK,PIP5K1A,CHEK1,MAP3K3,MST1R,CLK4,SRMS,STK35,MAP3K1,EIF2AK1,ANKK1,NEK11,HIPK1,WEE2,PLK1,MYO3B,BMPR2,MAP4K3,TNNI3K,EPHA6,MAPK7,TAOK2,PTK2,
LTK,DMPK,EPHA1,EPHA3,PRKCD,TYRO3,TLK1,IKBKE,RET,ERBB2,TEK,CLK3,CASK,PRKAA1,EPHB6,EPHB3,HIPK3,VRK2,STK39,NUAK1,TNIK,STK26,MAP3K4,EPHB2,EPHB4,JAK3,FRK,RPS6KA3,MAP4K5,PKNB,TSSK1B,TBK1,BLK,NTRK1,SIK3,TAOK
1,CAMK2G,CLK1,HIPK2,MAP3K7,CSNK1A1,ULK1,MYLK,NUAK2,GAK,PKN2,PRKD3,EPHA8,EPHA5,PKN1,CSK,EPHA2,EPHB1,CSF1R,PRKCE,ITK,CAMKK2,EIF2AK4,ULK3,MATK,TYK2,FER,NTRK2,AAK1,NLK,MAST1,SIK2,MAP2K7,GRK4,ROCK1,PHKG1,P
LK2,RPS6KA2,RPS6KA6,MAP4K1,PDGFRB,BCR,CSNK1E,MAP3K11,MAP2K6,MAP2K4,MAP3K20,HUNK,CDK16,PHKG2,MAP3K9,CSNK1A1L,ZAP70,CDK15,CAMK2A,IRAK1,PRKCQ,CSNK1D,NPM1,CDK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","AGC protein kinase group","Atypical 
protein kinase group","Other protein kinase group","CAMK protein kinase group","CK1 protein kinase group","Tyrosine protein kinase Eph family","Tyrosine protein kinase JakA family","CMGC protein kinas
e CDK family","STE protein kinase STE20 family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR family","TKL p
rotein kinase STKR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Met family","AGC protein kinase DMPK family","TKL protein kinase LRRK family","STE protein kinase STE11 family
","STE protein kinase STE7 family","Atypical protein kinase RIO family","Other protein kinase ULK family","Other protein kinase NAK family","Tyrosine protein kinase Ack family","Tyrosine protein kinas
e Tec family","Tyrosine protein kinase Fak family","AGC protein kinase YANK family","Other protein kinase WEE family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Tie family","CMGC pr
otein kinase SRPK family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Fer family","TKL protein kinase IRAK family","Tyrosine protein kinase Syk family","Other protein kinase NEK fami
ly","AGC protein kinase RSK family","TKL protein kinase MLK family","CAMK protein kinase CAMK1 family","TKL protein kinase RIPK family","CAMK protein kinase unique family","CAMK protein kinase DCAMK1 
family","AGC protein kinase GRK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Trk family","Other protein kinase TLK family","CAMK protein kinase RAD53 family","Other protein kinas
e NKF4 family","Other protein kinase PEK family","Other protein kinase PLK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Alk family","AGC protein kinase PKC family","Tyrosine prot
ein kinase Ret family","CAMK protein kinase TSSK family","Other protein kinase IKK family","CAMK protein kinase CAMK2 family","CK1 protein kinase CK1 family","CAMK protein kinase MLCK family","AGC pro
tein kinase PKN family","CAMK protein kinase PKD family","Tyrosine protein kinase Csk family","Other protein kinase CAMKK family","AGC protein kinase MAST family","CAMK protein kinase PHk family","Aty
pical protein kinase BCR family","CMGC protein kinase PFTAIRE","STE protein kinase SLK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKA subfamily","TKL protein kinase STKR Type 1 sub
family","STE protein kinase MSN subfamily","AGC protein kinase ROCK subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase TAO subfamily","STE protein kinase NinaC subfamily","AGC pro
tein kinase CRIK subfamily","STE protein kinase MST subfamily","Atypical protein kinase RIO3 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase YSK subfamily","STE protein kinase MEKK
2","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LZK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase
 NIM1 subfamily","CAMK protein kinase QIK subfamily","CAMK protein kinase CHK1 subfamily","Tyrosine protein kinase Srm","Other protein kinase HRI","Other protein kinase Nek11","Other protein kinase WE
E1","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase ERK5","AGC protein kinase GEK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein
 kinase AMPK subfamily","STE protein kinase FRAY subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase RSK subfamily","TKL protein kinase TAK1 subfamily","AGC protein kinase PKC eta subf
amily","Other protein kinase Meta subfamily","Other protein kinase GCN2 subfamily","CMGC protein kinase nmo subfamily","Other protein kinase PLK2","TKL protein kinase MLK subfamily","CMGC protein kina
se TAIRE subfamily","CK1 protein kinase CK1-a","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"AGC: Containing PKA",PKG,"PKC families",Atypical,"CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","CK1: Casein kinase 1","TK: Tyrosine kinase","TKL: Tyrosine kinase-like
","Cyclin-dependent kinase (CDK) family","STE20 family","CLK family","DMPK family","STE7 family","RIO family","Other protein kinases","YANK family","STE11 family","SRPK family","RSK family","CAMK1 fam
ily","CAMK-unique family","DCAMKL family","G protein-coupled receptor kinases (GRKs)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","Type I 
PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","CASK family","Vaccina related kinase (VRK) family",
"Testis specific kinase (TSSK) family","CAMK2 family","Casein kinase 1 (CK1) family","Myosin Light Chain Kinase (MLCK) family","Protein kinase N (PKN) family","Protein kinase D (PKD) family","MAST fam
ily","Phosphorylase kinase (PHK) family","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","TAIRE subfamily","SLK subfamily","
PAKA subfamily","MSN subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","STE20 subfamily","RIO1 subfamily","TAO subfamily","NinaC subfamily","Other DMPK family kinases","Unc-51-like ki
nase (ULK) family","Numb-associated kinase (NAK) family","MST subfamily","RIO3 subfamily","WEE family","CDK7 subfamily","YSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","KHS su
bfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","p70 subfamily","Receptor interacting protein kinase (RIPK) family","Opsin/rhodopsin kinases","HIPK subfamily","NIM1 subfamily","
QIK subfamily","Tousled-like kinase (TLK) family","CHK1 subfamily","Other-unique family","NKF4 family","PEK family","Polo-like kinase (PLK) family","Receptor serine/threonine kinase (RSTK) family","ER
K subfamily","GEK subfamily","Delta subfamily","IKK family","AMPK subfamily","FRAY subfamily","NuaK subfamily","RSK subfamily","Eta subfamily","CAMKK family","NAK family","nmo subfamily","GRK4 subfami
ly","HUNK subfamily","CDK1 subfamily","Type XIII RTKs: Ephrin receptor family","Janus kinase (JakA) family","LZK subfamily","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor fam
ily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Ack f
amily","Tec family","Fak family","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","F
er family","Syk family","Type VII RTKs: Neurotrophin receptor/Trk family","Other PEK family kinases","Type II receptor serine/threonine kinases","HH498 subfamily","Type XIV RTKs: RET","TAK1 subfamily"
,"Csk family","Meta subfamily","GCN2 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Signal Transduction",Disease,"Cellular responses to external stimuli","Metabolism of RNA",Metabolism,"Immune System","Neuronal System","Extracellular matrix orga
nization","Programmed Cell Death",Hemostasis,"Circadian Clock","Gene expression (Transcription)","DNA Repair","Muscle contraction",Autophagy,"Vesicle-mediated transport","Nervous system development",M
itotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","Cellular responses to stress","Signaling by GPCR","Signaling by Non-Receptor Tyrosine Kinases","rRNA processing","Diseases of sign
al transduction by growth factor receptors and second messengers","Signaling by Rho GTPases","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Hippo","Transmission across Chem
ical Synapses","Cell Cycle Checkpoints","Non-integrin membrane-ECM interactions","Innate Immune System",Apoptosis,"Cell surface interactions at the vascular wall","Intracellular signaling by second me
ssengers","MTOR signalling","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by TGFB family members","Cardiac conduction","MAPK family signaling cascades",Macroautophagy,"
Membrane Trafficking","Adaptive Immune System","Signaling by Hedgehog","Signaling by WNT","Metabolism of carbohydrates","Axon guidance","Mitotic G1 phase and G1/S transition","Signaling by NTRKs","HIV
 Infection","Leishmania infection","Signaling by Insulin receptor","Cellular Senescence","GPCR downstream signalling","Signaling by PTK6","rRNA processing in the nucleus and cytosol","Signaling by KIT
 in disease","RHO GTPase Effectors","Phospholipid metabolism","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","G2/M Checkpoints","Toll-like Receptor Casca
des","Signaling by VEGF","Apoptotic execution phase","Regulation of mitotic cell cycle","PIP3 activates AKT signaling","mTORC1-mediated signalling","Mitotic G2-G2/M phases","Signaling by PDGFR in dise
ase","Neutrophil degranulation","Fc epsilon receptor (FCERI) signaling","Generic Transcription Pathway","Homology Directed Repair","Signaling by MST1","Response of EIF2AK1 (HRI) to heme deficiency","S
ignaling by BMP","Ion homeostasis","DAG and IP3 signaling","MAPK1/MAPK3 signaling","M Phase","Signaling by WNT in cancer","Selective autophagy","trans-Golgi Network Vesicle Budding","Sphingolipid meta
bolism","Oncogenic MAPK signaling","Fcgamma receptor (FCGR) dependent phagocytosis","TCR signaling","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","Signaling by ERBB2","In
terferon Signaling","Signaling by SCF-KIT","Clathrin-mediated endocytosis","Beta-catenin independent WNT signaling","Glycogen metabolism","Signaling by FGFR in disease","EPH-Ephrin signaling","G1 Phas
e","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Parasite infection","Insulin receptor signalling cascade","Oxidative Stress Induced Senescence","G alpha (q) signalling events","Sema
phorin interactions","PTK6 promotes HIF1A stabilization","Major pathway of rRNA processing in the nucleolus and cytosol","Drug resistance of KIT mutants","RHO GTPases activate CIT","PI Metabolism","Le
ishmania parasite growth and survival","Interleukin-2 family signaling","Activation of NMDA receptors and postsynaptic events","G2/M DNA damage checkpoint","HIV Life Cycle","Toll Like Receptor 5 (TLR5
) Cascade","VEGFA-VEGFR2 Pathway","Toll Like Receptor 2 (TLR2) Cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Apoptotic cleavage of cellular proteins","APC/C-mediated degradation of cell
 cycle proteins","Negative regulation of the PI3K/AKT network","G2/M Transition","Signaling by ROBO receptors","Drug resistance of PDGFR mutants","G alpha (i) signalling events","FCERI mediated Ca+2 m
obilization","Signaling by NTRK3 (TRKC)","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","PTK6 Down-
Regulation","CaM pathway","Toll Like Receptor 4 (TLR4) Cascade","RET signaling","RAF/MAP kinase cascade","Mitotic Metaphase and Anaphase","PTEN Regulation","Transcriptional regulation by RUNX1","Signa
ling by AMER1 mutants",Mitophagy,"RHO GTPases activate PAKs","Golgi Associated Vesicle Biogenesis","RHO GTPases activate PKNs","Sphingolipid de novo biosynthesis","Signaling by RAS mutants","Transcrip
tional Regulation by VENTX","Role of phospholipids in phagocytosis","Generation of second messenger molecules","Downregulation of ERBB2 signaling","Interferon alpha/beta signaling","Cargo recognition 
for clathrin-mediated endocytosis","Ca2+ pathway","Glycogen breakdown (glycogenolysis)","Signaling by FGFR1 in disease","EPHA-mediated growth cone collapse","Cyclin D associated events in G1","Signall
ing to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","EPHB-mediated forward signaling","IRS-mediated signalling","Gastrin-CREB signalling pathway via 
PKC and MAPK","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","Synthesis of PIPs at the plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Interl
eukin-2 signaling","Post NMDA receptor activation events","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Late Phase of HIV Life Cycle","Ephrin signaling","MyD88 cascade initiated on
 plasma membrane","CRMPs in Sema3A signaling","Toll Like Receptor TLR6:TLR2 Cascade","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins",PI5P,"PP2A and IER3 Regulate PI3K/AK
T Signaling","Cyclin A/B1/B2 associated events during G2/M transition","Role of ABL in ROBO-SLIT signaling","Imatinib-resistant PDGFR mutants","Visual phototransduction","Activated NTRK3 signals throu
gh PI3K","Regulation of TP53 Activity","Signalling to ERK5","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Centrosome maturation","Calmodulin induced events","MyD88-independen
t TLR4 cascade","Assembly and cell surface presentation of NMDA receptors","Mitotic Anaphase","Interleukin-15 signaling","Regulation of PTEN stability and activity","RUNX1 regulates transcription of g
enes involved in BCR signaling","Truncations of AMER1 destabilize the destruction complex","Receptor Mediated Mitophagy","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated ge
nes KLK2 and KLK3","Signaling downstream of RAS mutants","Regulation of IFNA signaling","Activation of TRKA receptors","FGFR1 mutant receptor activation","Signalling to RAS","Nef and signal transducti
on","FCGR3A-mediated phagocytosis","PI3K Cascade","EGFR Transactivation by Gastrin","Sema4D mediated inhibition of cell attachment and migration","Sema4D induced cell migration and growth-cone collaps
e","Prolonged ERK activation events","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Long-term potentiation","Transcr
iption of the HIV genome","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","APC/C:Cdc20 mediated degradation of mitotic proteins","The phototransduction cascade","Regula
tion of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required for interphase microtubule organi
zation from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembly","Separation of Sister Chromatids","CREB1 phosphorylation through NMDA receptor-mediated activation
 of RAS signaling","Activation of AMPK downstream of NMDARs","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","Regulation of TP53 Activity through Acetylation","Signal
ing by cytosolic FGFR1 fusion mutants","p38MAPK events","Frs2-mediated activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation","activated TAK1 mediates p38 MAPK activation","APC:
Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","Regulation of TP53 Degrada
tion","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 mediated 
by TBK1/IKK epsilon","Initiation of Nuclear Envelope (NE) Reformation","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor","TRAF6-mediated induction of TAK1 complex with
in TLR4 complex","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","RSK activation","PI5P Regulates TP53 Acetylation","Tat-mediated elongation of the HIV-1 transcr
ipt","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{ABL1,BCR,CAMK1D,CAMK2G,CDK2,FRK,FYN,HCK,LYN,MAP2K1,MAP2K2,MAP3K2,MAP4K5,SRC,STK10,STK24,STK4,TNK2,TXK}

> <broad_moa>
{"Abl kinase inhibitor","Bcr-Abl kinase inhibitor","SRC inhibitor"}

> <synonyms>
{FT-0656231,FT0656231,S1014,Bosutinib,380843-75-4,380843754,SKI-606,SKI606,"Bosutinib (SKI-606)","Bosutinib (SKI606)","SKI 606",BOSULIF,UNII-5018V4AEZ0,UNII5018V4AEZ0,"BOSUTINIB ISOMER 1",CHEMBL288441
,CHEBI:39112,5018V4AEZ0,SKI-606),SKI606),MFCD07367846,SK-606,SK606,"Bosutinib (USAN)","Bosutinib (USAN:INN)",NCGC002,T0152,B1709,SY-Bosutinib,bosutinib,BOSUTINIB}

> <pdid>
PD004099

> <targets>
{Multi Kinase Inhibitors (Abl,Src),ABL,SRC,Autophagy,Bcr-Abl,Src}

> <classes>
{Bcr-Abl inhibitor,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5328940}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 N   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 N   0  0
   -5.2088   -5.9860    0.0000 N   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 N   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 14 18  1  0
  7 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
  6 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
29305

> <plate>
HYCPK24644

> <well>
E5

> <supplier_cmpd_name>
Gefapixant

> <ctcr_id>
12835

> <supplier_cmpd_id>
HY-101588

> <smiles>
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC

> <pd_targets>
{P2RX3,P2RX2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Platelet calcium homeostasis","Elevation of cytosolic Ca2+ levels"}

> <broad_targets>
{}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{"Gefapixant(AF-219,MK-7264)","Gefapixant(AF219,MK7264)",BDBM50533006,MK7264,s6664,Gefapixant,1015787-98-0,1015787980,AF-219,AF219,UNII-6K6L7E3F1L,UNII6K6L7E3F1L,RO4926219,6K6L7E3F1L,RG1646,MK-7264;AF
-219,MK7264;AF219,RG-1646,Ro-4926219,Ro4926219,R1646,R-1646,C14H19N5O4S,5-(2,5(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-,4diaminopyrimidin5yl)oxy2methoxy4propan2,T5099}

> <pdid>
PD057987

> <targets>
{P2X3,P2X Receptor}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{24764487}

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
    1.3071   -3.7516    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    3.9050   -3.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631    0.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952    3.7500    0.0000 C   0  0  1  0  0  0
   -6.8278    5.2071    0.0000 C   0  0  1  0  0  0
   -8.3205    5.3543    0.0000 C   0  0
   -8.9219    3.9801    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.5000    0.0000 C   0  0
   -8.2158    4.4428    0.0000 C   0  0
   -7.5253    5.1661    0.0000 O   0  0
   -9.6740    4.7980    0.0000 O   0  0
  -10.0963    6.2382    0.0000 C   0  0
  -11.5545    6.5934    0.0000 C   0  0
  -10.5187    7.6784    0.0000 N   0  0
  -11.9769    8.0336    0.0000 C   0  0
  -13.4343    8.3887    0.0000 O   0  0
  -12.5909    5.5080    0.0000 C   0  0
  -12.1701    4.0682    0.0000 O   0  0
   -5.8339    6.3285    0.0000 C   0  0
   -4.3641    6.0290    0.0000 C   0  0
   -6.3091    7.7512    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  1
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 13  1  0
 26 18  1  0
 26 27  1  1
 23 28  1  6
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 20 38  1  1
 38 39  2  0
 38 40  1  0
 10 41  1  0
 41  5  1  0
 41 42  1  0
 41 43  1  0
M  END
> <name>
CCI_2022

> <id>
29306

> <plate>
HYCPK24640

> <well>
E18

> <supplier_cmpd_name>
NVX-207

> <ctcr_id>
15148

> <supplier_cmpd_id>
HY-101597

> <smiles>
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)OCC(N)(CO)CO)C(=C)C)C1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101597,NVX-207,NVX-207}

> <pdid>
PD103074

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 43  0  0  0  0            999 V2000
   11.4458    3.2277    0.0000 O   0  0
    8.9458    3.2277    0.0000 Cl  0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
    1.2933    8.2481    0.0000 N   0  0
    2.5920    7.4959    0.0000 C   0  0
    3.8936    8.2414    0.0000 N   0  0
    5.1901    7.4869    0.0000 C   0  0
    5.1849    5.9869    0.0000 C   0  0
    3.8833    5.2414    0.0000 C   0  0
    2.5869    5.9958    0.0000 N   0  0
    3.8782    3.7406    0.0000 C   0  0
    5.1735    2.9840    0.0000 C   0  0
    5.1659    1.4840    0.0000 C   0  0
    3.8632    0.7406    0.0000 C   0  0
    2.5679    1.4971    0.0000 N   0  0
    2.5754    2.9971    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 20 34  2  0
 34 15  1  0
 11 35  2  0
 35 36  1  0
 36 37  2  0
 37  9  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
CCI_2022

> <id>
29307

> <plate>
HYCPK24639

> <well>
O9

> <supplier_cmpd_name>
Nilotinib (monohydrochloride monohydrate)

> <ctcr_id>
16076

> <supplier_cmpd_id>
HY-10159A

> <smiles>
O.Cl.Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMN107 (monohydrochloride monohydrate)",HY-10159A,"Nilotinib (monohydrochloride monohydrate)","Nilotinib (monohydrochloride monohydrate)"}

> <pdid>
PD003312

> <targets>
{Src-bcr-Abl,Autophagy,Bcr-Abl}

> <classes>
{Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.3543    7.4758    0.0000 C   0  0
   -6.8231    7.7802    0.0000 C   0  0
   -7.4401    9.1474    0.0000 C   0  0
   -7.5665    6.4774    0.0000 N   0  0
   -6.5572    5.3678    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 S   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -6.4636   -5.2605    0.0000 N   0  0
   -5.1590   -6.0025    0.0000 C   0  0
   -3.8651   -5.2437    0.0000 O   0  0
   -5.1483   -7.5033    0.0000 C   0  0
   -4.3923   -8.7072    0.0000 C   0  0
   -5.8923   -8.7147    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 12  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 24 31  1  0
 31 32  2  0
 32 21  1  0
 19 33  2  0
 33  8  1  0
M  END
> <name>
CCI_2022

> <id>
29308

> <plate>
HYCPK24642

> <well>
L22

> <supplier_cmpd_name>
Tozasertib

> <ctcr_id>
5907

> <supplier_cmpd_id>
HY-10161

> <smiles>
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2

> <pd_targets>
{MAPKAPK2,NTRK1,MAP4K4,MAP4K1,STK4,AAK1,LYN,SRC,KDR,KIT,PDGFRA,CAMK1,NUAK1,MAP4K3,CHEK1,BRSK1,TYRO3,ROS1,RPS6KA2,CDKL5,TBK1,RIOK2,TAOK1,DDR1,MERTK,MET,TIE1,ABL1,FGFR1,LCK,PRKAA1,CSK,PRPF4B,CDKL2,MAP2K
5,AURKC,FLT3,AURKAIP1,INSR,PRKAA2,CDK16,JAK2,RET,MYLK,IKBKE,STK11,MARK3,AURKA,AURKB,PLK4,ALK,AURKB-A,PAK4,PAK2,MST1R,EIF2AK4,INSRR,NTRK3,EPHA2,EPHA1,TYK2,LIMK1,TESK1,PHKG1,PIP5K1A,MAP3K10,MYLK2,JAK3,N
EK5,PKN1,WEE2,SBK3,MELK,SYK,TNK1,SIK1,BCR,YES1,MAP2K2,CSNK2A1,MAP3K9,RIOK1,MAP3K11,CAMK1D,PAK3,PAK1,LIMK2,EPHA3,STK10,STK26,IGF1R,EPHB1,EPHB4,MYLK4,BTK,TEC,TGFBR1,PKNB,MAPK10,TNIK,PTK2B,DCLK3,MYLK3,CS
NK2A2,FGFR3,MAP3K4,STK24,MAP2K1,SIK2,MAP3K13,FER,PKN2,ABL2,STK3,GAK,ACVR1,BLK,FYN,FLT1,RIOK3,DDR2,ACVRL1,LATS1,LATS2,PRKCQ,PRKD2,FGFR4,FGR,MAP3K12,RIPK1,MINK1,MAP3K3,EPHB6,SRPK3,RIPK4,CDK11A,CSF1R,FRK
,MAP3K19,EPHA4,FGFR2,ITK,CDKL3,ERBB3,SLK,TEK,TAOK3,BMPR2,RPS6KB1,PDGFRB,NTRK2,FES,MAPK14,SRPK1,PAK5,MAP2K6,BMX,MAP4K5,RPS6KA3,MARK2,MARK1,DAPK3,TXK,IRAK3,RPS6KA1,JAK1,PHKG2,STK16,CDK11B,STK25,MARK4,WE
E1,TLK1,MUSK,AXL,CDK19,MAP3K7,LRRK2,NUAK2,BMP2K,PIP4K2B,TAOK2,BMPR1B,ANKK1,ERN1,CDK17,CAMKK1,ULK3,SRPK2,HUNK,EPHA6,EGFR,FLT4,EPHA8,GRK4,LTK,TNK2,NEK7,MAP3K20,MKNK2,MAP3K2,TTK,PAK6,HCK,MAPK7,DLK1,CYP19
A1,MAP4K2,IRAK4,EPHB2,STK17A,P2RY14,PRKCZ,STK38L,PDPK1,CAMK1G}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Kinase,Transferase,"Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 19","Small molecule receptor (fam
ily A GPCR)","CAMK protein kinase group","TK protein kinase group","STE protein kinase group","Other protein kinase group","AGC protein kinase group","CMGC protein kinase group","Atypical protein kina
se group","TKL protein kinase group","Cytochrome P450 family 19A","Nucleotide-like receptor (family A GPCR)","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Trk family","STE protein kina
se STE20 family","Other protein kinase NAK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family"
,"Tyrosine protein kinase Axl family","Tyrosine protein kinase Sev family","AGC protein kinase RSK family","CMGC protein kinase CDKL family","Other protein kinase IKK family","Atypical protein kinase 
RIO family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","T
yrosine protein kinase Csk family","STE protein kinase STE7 family","Other protein kinase AUR family","Tyrosine protein kinase InsR family","CMGC protein kinase CDK family","Tyrosine protein kinase Ja
kA family","Tyrosine protein kinase Ret family","CAMK protein kinase MLCK family","Other protein kinase PLK family","TKL protein kinase STKR family","Other protein kinase PEK family","Tyrosine protein
 kinase Eph family","TKL protein kinase LISK family","CAMK protein kinase PHk family","TKL protein kinase MLK family","Other protein kinase NEK family","AGC protein kinase PKN family","Other protein k
inase WEE family","Other protein kinase NKF1 family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Ack family","Atypical protein kinase BCR family","Other protein kinase CK2 family","T
yrosine protein kinase Tec family","CMGC protein kinase MAPK family","Tyrosine protein kinase Fak family","CAMK protein kinase DCAMK1 family","STE protein kinase STE11 family","Tyrosine protein kinase
 Fer family","AGC protein kinase NDR family","AGC protein kinase PKC family","CAMK protein kinase PKD family","TKL protein kinase RIPK family","CMGC protein kinase SRPK family","Tyrosine protein kinas
e EGFR family","CAMK protein kinase DAPK family","TKL protein kinase IRAK family","Other protein kinase TLK family","Tyrosine protein kinase Musk family","TKL protein kinase LRRK family","Other protei
n kinase CAMKK family","Other protein kinase ULK family","AGC protein kinase GRK family","Tyrosine protein kinase Alk family","Other protein kinase TTK family","Cytochrome P450 19A1","Purine receptor"
,"AGC protein kinase PDK1 subfamily","CAMK protein kinase MAPKAPK subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily","STE protein kinase MST subfamily","CAMK protein kina
se NuaK subfamily","CAMK protein kinase CHK1 subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase RSK subfamily","Atypical protein kinase RIO2 subfamily","STE protein kinase TAO subfami
ly","CAMK protein kinase AMPK subfamily","CMGC protein kinase TAIRE subfamily","CAMK protein kinase LKB subfamily","CAMK protein kinase MARK subfamily","TKL protein kinase STKR Type 1 subfamily","STE 
protein kinase PAKB subfamily","STE protein kinase PAKA subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase LIMK subfamily","TKL protein kinase TESK subfamily","TKL protein kinase MLK
 subfamily","Other protein kinase WEE1","CAMK protein kinase MELK subfamily","CAMK protein kinase QIK subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase SLK subfamily","STE protei
n kinase YSK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase LZK subfamily","TKL protein kinase STKR1","Tyrosine protein kinase SrcA","Atypical protein kinase RIO3 subfamily","AGC p
rotein kinase PKC delta subfamily","STE protein kinase MEKK2","CMGC protein kinase PITSLRE subfamily","TKL protein kinase STKR Type 2 subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase
 p38 subfamily","CMGC protein kinase CDK8 subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase PCTAIRE","Other protein kinase Meta subfamily","AGC protein kinase GRK subfamily","CAMK pr
otein kinase MNK subfamily","CMGC protein kinase ERK5","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","G protein-coupled receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases",CYP11,CYP17,CYP19,"CYP2
0 and CYP21 families","P2Y receptors","MAPK-Activated Protein Kinase (MAPKAPK) family","TK: Tyrosine kinase","STE20 family","Other protein kinases","CAMK1 family","CAMK-like (CAMKL) family","RSK famil
y","Cyclin-dependent kinase-like (CDKL) family","RIO family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE7 family","Cyclin-dependent kinase (CDK) family","Myosin
 Light Chain Kinase (MLCK) family","TKL: Tyrosine kinase-like","Phosphorylase kinase (PHK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Protein kinase N (PKN) fam
ily","Mitogen-activated protein kinases (MAP kinases)","DCAMKL family","STE11 family","NDR family","Protein kinase C (PKC) family","Protein kinase D (PKD) family","SRPK family","Death-associated kinas
e (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","G protein-coupled receptor kinases (GRKs)","PDK1 family","MAPKAPK subfamily","Receptor tyrosine kinases (RT
Ks)","MSN subfamily","KHS subfamily","MST subfamily","NAK family","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","CHK1 subfamily","BRSK subfamily","RSK subfamily","IKK family","RIO2 subfamil
y","TAO subfamily","AMPK subfamily","PRP4 subfamily","Aurora kinase (Aur) family","TAIRE subfamily","LKB subfamily","MARK subfamily","Polo-like kinase (PLK) family","PAKB subfamily","PAKA subfamily","
PEK family","LIM domain kinase (LISK) family","Mixed Lineage Kinase (MLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","WEE family","NKF1 family","MELK subfamily","QIK subfami
ly","Casein kinase 2 (CK2) family","RIO1 subfamily","SLK subfamily","YSK subfamily","Receptor serine/threonine kinase (RSTK) family","JNK subfamily","Numb-associated kinase (NAK) family","RIO3 subfami
ly","Delta subfamily","Receptor interacting protein kinase (RIPK) family","PITSLRE subfamily","STE20 subfamily","p70 subfamily","p38 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family"
,"Tousled-like kinase (TLK) family","CDK8 subfamily","Leucine-rich repeat kinase (LRRK) family","IRE family","CAMKK family","Unc-51-like kinase (ULK) family","HUNK subfamily","GRK4 subfamily","MKN sub
family","TTK family","ERK subfamily","Iota subfamily","Type VII RTKs: Neurotrophin receptor/Trk family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III
 RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XVII RTKs: ROS receptors","Type XVI RTKs: DDR (collagen receptor) family","Type X RTK
s: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Csk family","Type I
I RTKs: Insulin receptor family","Janus kinase (JakA) family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","GCN2 subfamily","Type XIII RTKs: Ephrin receptor fa
mily","LIMK subfamily","TESK subfamily","MLK subfamily","Syk family","Ack family","Tec family","Type I receptor serine/threonine kinases","Fak family","LZK subfamily","Fer family","Type I RTKs: ErbB (
epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","Type IX RTKs: MuSK","TAK1 subfamily","Meta subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cellular responses to external stimuli","Vesicle-mediated transport",Disease,"Neuronal System","Gene expression (Transcription)","DNA Repair","Metabolism of RNA
","Cell Cycle","Extracellular matrix organization",Hemostasis,"Developmental Biology","Metabolism of proteins","Cell-Cell communication",Metabolism,"Circadian Clock","Programmed Cell Death","Organelle
 biogenesis and maintenance","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Cellular responses to stress","Signaling by Hippo","Membrane Trafficking","Infectious disease","Diseases o
f signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","rRNA processing",Mit
otic,"Non-integrin membrane-ECM interactions","Cell surface interactions at the vascular wall","Nervous system development",Translation,"Intracellular signaling by second messengers","Signaling by Rho
 GTPases","Cytokine Signaling in Immune system","Cell junction organization","Metabolism of carbohydrates","Metabolism of lipids",Apoptosis,"Signaling by TGFB family members","Signaling by GPCR","Adap
tive Immune System","MAPK family signaling cascades","MTOR signalling","Cilium Assembly","Cell Cycle Checkpoints","ECM proteoglycans","Signaling by Non-Receptor Tyrosine Kinases","Unfolded Protein Res
ponse (UPR)","Signaling by Hedgehog","Signaling by NOTCH","Biological oxidations","Signaling by Nuclear Receptors","Toll-like Receptor Cascades","Signaling by NTRKs","Cellular Senescence","Clathrin-me
diated endocytosis","Leishmania infection","Signaling by VEGF","Signaling by KIT in disease","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynaptic signal transmission","Generic 
Transcription Pathway","Homology Directed Repair","rRNA processing in the nucleus and cytosol","M Phase","Axon guidance","Signaling by FGFR in disease","HIV Infection","Oncogenic MAPK signaling","Sign
aling by Insulin receptor","Mitochondrial translation","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S transition","RHO GTPase Effectors","Mitotic G2-G2/M phases","Signaling by MST1","Respon
se of EIF2AK4 (GCN2) to amino acid deficiency","Interferon Signaling","Cell-extracellular matrix interactions","Glycogen metabolism","Phospholipid metabolism","Signaling by Interleukins","Neutrophil d
egranulation","Apoptotic execution phase","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by SCF-KIT","trans-Golgi Net
work Vesicle Budding","Signaling by BMP","GPCR downstream signalling","Sphingolipid metabolism","Signaling by FGFR","TCR signaling","MAPK1/MAPK3 signaling","mTORC1-mediated signalling","Caspase activa
tion via extrinsic apoptotic signalling pathway","Fc epsilon receptor (FCERI) signaling","Anchoring of the basal body to the plasma membrane","G2/M Checkpoints","Regulation of lipid metabolism by PPAR
alpha","Signaling by PTK6","IRE1alpha activates chaperones","Hedgehog 'on' state","Signaling by NOTCH1","Phase I - Functionalization of compounds","GPCR ligand binding","ESR-mediated signaling","Toll 
Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","Oxidative Stress Induced Senescence","Cargo recognition for clathrin-mediated endocytosis","Leishmania parasite growth and survival","VEGFA
-VEGFR2 Pathway","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","HDR through Homologous
 Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 4 (TLR4) Cascade","Major pathway of rRNA processing in the nucleolus and cytosol","Mitotic Metaphase and Anaphase","Semaphori
n interactions","Parasite infection","Signaling by FGFR1 in disease","Host Interactions of HIV factors","Signaling by RAS mutants","Insulin receptor signalling cascade","Mitochondrial translation elon
gation","Negative regulation of the PI3K/AKT network","G1 Phase","RET signaling","RHO GTPases activate PAKs","G2/M Transition","Signaling by ROBO receptors","Signaling by NTRK3 (TRKC)","EPH-Ephrin sig
naling","Interferon alpha/beta signaling","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Glycogen breakdown (glycogenolysis)","PI Metabolism","Interleukin-2 fami
ly signaling","RHO GTPases activate PKNs","Apoptotic cleavage of cellular proteins","IGF1R signaling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer"
,"Signaling by FGFR3 in disease","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX1","VEGF ligand-receptor interactions","G alpha (i) signalling events","Sphingolipid de novo b
iosynthesis","Signaling by FGFR4","Interleukin-1 family signaling","Transcriptional Regulation by VENTX","PTEN Regulation","Signaling by FGFR2 in disease","Generation of second messenger molecules","R
AF/MAP kinase cascade","Caspase activation via Dependence Receptors in the absence of ligand","FCERI mediated Ca+2 mobilization","Toll Like Receptor 2 (TLR2) Cascade","Antiviral mechanism by IFN-stimu
lated genes","G2/M DNA damage checkpoint","PPARA activates gene expression","PTK6 promotes HIF1A stabilization","G alpha (q) signalling events","Mitotic Prophase","Activated NOTCH1 Transmits Signal to
 the Nucleus","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Extra-nuclear estrogen signaling","MyD88 cascade initiated on plasma membrane","Signalling to ERKs"
,"Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","Post NMDA receptor acti
vation events","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","MyD88-independent TLR4 cascade","Mitotic Anaphase","Sema4D in semaphorin signaling","Leishmania phagocytosis"
,"FGFR1 mutant receptor activation","The role of Nef in HIV-1 replication and disease pathogenesis","Signaling downstream of RAS mutants","Signalling to ERK5","IRS-mediated signalling",PI5P,"PP2A and 
IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","Centrosome maturation","Activation of RAC1","Activated NTRK3 signals through PI3K","EPHA-mediated growth cone collapse","Regulatio
n of IFNA signaling","Synthesis of PIPs at the plasma membrane","Interleukin-15 signaling","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Ephrin sig
naling","EPHB-mediated forward signaling","IRS-related events triggered by IGF1R","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Interleukin-2 signaling","Signaling by FGFR3 point mutants in cance
r","Role of ABL in ROBO-SLIT signaling","RUNX1 regulates transcription of genes involved in BCR signaling","VEGF binds to VEGFR leading to receptor dimerization","Visual phototransduction","Downstream
 signaling of activated FGFR4","Interleukin-1 signaling","Regulation of PTEN stability and activity","FGFR2 mutant receptor activation","Activation of TRKA receptors","CRMPs in Sema3A signaling","Toll
 Like Receptor TLR6:TLR2 Cascade","ISG15 antiviral mechanism","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Gastrin-CREB signalling pathway via PKC and MAPK","Nuclear Envelope Brea
kdown","Endogenous sterols","Nucleotide-like (purinergic) receptors","Estrogen-stimulated signaling through PRKCZ","MAP kinase activation","Prolonged ERK activation events","FCGR3A-mediated IL10 synth
esis","Signalling to RAS","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signa
ling","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","Nef-mediates down 
modulation of cell surface receptors by recruiting them to clathrin adapters","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centrosome","Nef and signal tra
nsduction","Sema4D induced cell migration and growth-cone collapse","FGFR3 mutant receptor activation","The phototransduction cascade","FRS-mediated FGFR4 signaling","Recruitment of mitotic centrosome
 proteins and complexes","Activated point mutants of FGFR2","NGF-independant TRKA activation","Regulation of TP53 Activity through Acetylation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane",
"EGFR Transactivation by Gastrin","Activation of NIMA Kinases NEK9",NEK6,NEK7,"P2Y receptors","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","AR
MS-mediated activation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","Lo
ss of Nlp from mitotic centrosomes","Frs2-mediated activation","Signaling by activated point mutants of FGFR3",Inactivation,"recovery and regulation of the phototransduction cascade","IKK complex recr
uitment mediated by RIP1","PI5P Regulates TP53 Acetylation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Regulation of TP53 Degradation","CREB phosphorylation","Activation of the AP
-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X68,Tozasertib,639089-54-6,639089546,VX-680,VX680,MK-0457,MK0457,"MK 0457","VX 680","VX-680 (MK-0457,Tozasertib)","VX680 (MK0457,Tozasertib)",UNII-234335M86K,UNII234335M86K,VX-68,VX68,"Tozasertib (VX
-680)","Tozasertib (VX680)",MK-045,MK045,L-001281814,L001281814,CHEMBL572878,936915-58-1,936915581,VX6,234335M86K,"Tozasertib (USAN)","Tozasertib (USAN:INN)","VE 465",T2509,S1048,TOZASERTIB}

> <pdid>
PD003407

> <targets>
{Aurora,ABL,"AURORA KINASES",FLT3,"Aurora Kinase",Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5494449}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0  1  0  0  0
   -5.5610    2.8305    0.0000 C   0  0
   -4.5297    3.9126    0.0000 C   0  0
   -4.9536    5.3514    0.0000 C   0  0
   -6.4116    5.7038    0.0000 C   0  0
   -6.8355    7.1427    0.0000 Cl  0  0
   -7.4458    4.6173    0.0000 C   0  0
   -7.0219    3.1784    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
CCI_2022

> <id>
29309

> <plate>
HYCPK24638

> <well>
N17

> <supplier_cmpd_name>
MSC2530818

> <ctcr_id>
14908

> <supplier_cmpd_id>
HY-101611

> <smiles>
Cc1n[nH]c2ncc(cc12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101611,MSC2530818,MSC2530818}

> <pdid>
PD063773

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8787    3.7539    0.0000 N   0  0
    3.8682    5.2539    0.0000 C   0  0
    2.5640    5.9949    0.0000 C   0  0
    1.2702    5.2360    0.0000 N   0  0
    1.2806    3.7360    0.0000 C   0  0
    2.5847    2.9950    0.0000 C   0  0
   -0.0363    5.9747    0.0000 C   0  0
   -0.0493    7.4746    0.0000 O   0  0
   -1.3297    5.2135    0.0000 C   0  0
   -2.7509    5.2443    0.0000 C   0  0
   -1.9874    3.9532    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
CCI_2022

> <id>
29310

> <plate>
HYCPK24642

> <well>
L10

> <supplier_cmpd_name>
Olaparib

> <ctcr_id>
6030

> <supplier_cmpd_id>
HY-10162

> <smiles>
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5

> <pd_targets>
{PARP10,TNKS2,PARP16,PARP1,PARP3,PARP2,TNKS,PARP12,PARP15,PARP4,PARP6}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","SARS-CoV Infections","PIP3 activates AKT signaling","Influenza I
nfection","Resolution of Abasic Sites (AP sites)","SARS-CoV-1 Infection","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Translation of structural proteins","Regulation of PTEN stability and activity","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{Olaparib,763113-22-0,763113220,AZD2281,Lynparza,KU-0059436,KU0059436,"AZD 2281",AZD-2281,"Olaparib (AZD2281, Ku-0059436)","Olaparib (AZD2281, Ku0059436)",UNII-WOH1JD9AR8,UNIIWOH1JD9AR8,KU-59436,KU594
36,AZD2281(olaparib),MFCD13185161,WOH1JD9AR8,"Olaparib (AZD-2281)","Olaparib (AZD2281)",C24H23FN4O3,CHEBI:83766,AZ2281,937799-91-2,937799912,O,T3015,753686,S1060,olaparib}

> <pdid>
PD003576

> <targets>
{PARP,Autophagy,Mitophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{23725625}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7928   -6.0048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 C   0  0
   10.3927   -6.0004    0.0000 C   0  0
   10.3928   -7.5004    0.0000 C   0  0
   11.6918   -8.2504    0.0000 C   0  0
   12.9909   -7.5004    0.0000 C   0  0
   12.9909   -6.0004    0.0000 C   0  0
   11.6918   -5.2504    0.0000 C   0  0
   11.6950   -3.7496    0.0000 C   0  0
   12.9958   -3.0011    0.0000 C   0  0
   13.1389   -1.5207    0.0000 N   0  0
   14.6072   -1.2140    0.0000 N   0  0
   15.3526   -2.5157    0.0000 N   0  0
   14.3450   -3.6269    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
  1 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  1  0
 31 32  2  0
 32 23  1  0
M  END
> <name>
CCI_2022

> <id>
29311

> <plate>
HYCPK24640

> <well>
I11

> <supplier_cmpd_name>
RG-12525

> <ctcr_id>
15190

> <supplier_cmpd_id>
HY-101676

> <smiles>
C(Oc1ccc(OCc2ccccc2Cc3nnn[nH]3)cc1)c4ccc5ccccc5n4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NID 525",HY-101676,RG-12525,RG-12525}

> <pdid>
PD068414

> <targets>
{Cytochrome P450,Leukotriene Receptor,PPAR}

> <classes>
{Cell Cycle/DNA Damage,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    5.0973   -0.7568    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
   -2.5953   -3.0022    0.0000 C   0  0
   -3.8990   -0.7544    0.0000 N   0  0
   -5.1978   -1.5065    0.0000 C   0  0
   -6.4990   -0.7587    0.0000 C   0  0
   -7.7977   -1.5109    0.0000 C   0  0
   -9.0990   -0.7630    0.0000 C   0  0
   -9.0990    0.7370    0.0000 C   0  0
  -10.3980    1.4871    0.0000 C   0  0
  -11.6971    0.7371    0.0000 C   0  0
  -11.6971   -0.7629    0.0000 C   0  0
  -10.3981   -1.5129    0.0000 C   0  0
  -10.3982   -3.0129    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29312

> <plate>
HYCPK24640

> <well>
C21

> <supplier_cmpd_name>
Tecalcet (Hydrochloride)

> <ctcr_id>
15127

> <supplier_cmpd_id>
HY-10167A

> <smiles>
Cl.COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"R-568 (hydrochloride)",HY-10167A,"Tecalcet (Hydrochloride)","Tecalcet (Hydrochloride)"}

> <pdid>
PD050433

> <targets>
{CaSR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  1  0            999 V2000
   14.0836   -4.5074    0.0000 Cl  0  0
   11.5836   -4.5074    0.0000 Cl  0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 N   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
29313

> <plate>
HYCPK24637

> <well>
P19

> <supplier_cmpd_name>
Alniditan (dihydrochloride)

> <ctcr_id>
14782

> <supplier_cmpd_id>
HY-101698B

> <smiles>
Cl.Cl.C(CNC[C@H]1CCc2ccccc2O1)CNC3=NCCCN3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Alnitidan (dihydrochloride)",HY-101698B,"Alniditan (dihydrochloride)","Alniditan (dihydrochloride)"}

> <pdid>
PD048309

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.2566   -0.5870    0.0000 Cl  0  0
    4.9530    1.9978    0.0000 C   0  0
    6.4451    1.8434    0.0000 O   0  0
    4.2010    3.2957    0.0000 S   0  0
    2.7342    2.9815    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  3 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
M  END
> <name>
CCI_2022

> <id>
29314

> <plate>
HYCPK24638

> <well>
G15

> <supplier_cmpd_name>
RP-54745

> <ctcr_id>
14842

> <supplier_cmpd_id>
HY-101716

> <smiles>
CC1N(CCc2ccccc12)C3=C(Cl)C(=O)SS3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101716,RP-54745,RP-54745}

> <pdid>
PD102843

> <targets>
{Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.2568    0.5852    0.0000 C   0  0
   -5.6819    1.0556    0.0000 C   0  0
   -5.9901    2.5237    0.0000 C   0  0
   -7.4154    2.9909    0.0000 C   0  0
   -8.5328    1.9901    0.0000 C   0  0
   -9.9599    2.4547    0.0000 O   0  0
  -11.0764    1.4518    0.0000 C   0  0
  -10.7634   -0.0153    0.0000 C   0  0
  -11.8772   -1.0199    0.0000 C   0  0
  -13.3042   -0.5576    0.0000 C   0  0
  -13.6173    0.9094    0.0000 C   0  0
  -12.5034    1.9140    0.0000 C   0  0
  -12.8166    3.3810    0.0000 F   0  0
  -14.4208   -1.5605    0.0000 C   0  0
  -15.8471   -1.0961    0.0000 O   0  0
  -14.1102   -3.0280    0.0000 N   0  0
   -8.2247    0.5221    0.0000 C   0  0
   -6.7994    0.0548    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 18 30  1  0
 30 31  2  0
 31 15  1  0
M  END
> <name>
CCI_2022

> <id>
29315

> <plate>
HYCPK24637

> <well>
L16

> <supplier_cmpd_name>
Aticaprant

> <ctcr_id>
14738

> <supplier_cmpd_id>
HY-101718

> <smiles>
Cc1cc(C)cc(c1)[C@@H]2CCCN2Cc3ccc(Oc4ccc(cc4F)C(=O)N)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CERC-501,LY-2456302,HY-101718,Aticaprant,Aticaprant}

> <pdid>
PD050511

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    5.0987    2.2413    0.0000 Br  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9916    0.0000 C   0  0
   -3.9107    3.7483    0.0000 C   0  0
   -3.9183    5.2483    0.0000 C   0  0
   -5.2211    5.9917    0.0000 N   0  0
   -6.5164    5.2352    0.0000 C   0  0
   -6.5088    3.7352    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
M  END
> <name>
CCI_2022

> <id>
29316

> <plate>
HYCPK24637

> <well>
O6

> <supplier_cmpd_name>
Tedatioxetine (hydrobromide)

> <ctcr_id>
14772

> <supplier_cmpd_id>
HY-101755

> <smiles>
Br.Cc1ccc(Sc2ccccc2C3CCNCC3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lu AA24530 (hydrobromide)",HY-101755,"Tedatioxetine (hydrobromide)","Tedatioxetine (hydrobromide)"}

> <pdid>
PD058496

> <targets>
{5-HT Receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0  2  0  0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    0.0030    3.2314    0.0000 N   0  0
    1.3039    3.9799    0.0000 C   0  0
    2.6016    3.2277    0.0000 O   0  0
    1.3069    5.4808    0.0000 C   0  0
    2.5204    6.3406    0.0000 N   0  0
    2.0569    7.7672    0.0000 C   0  0
    2.9350    8.9811    0.0000 C   0  0
    2.3225   10.3513    0.0000 C   0  0
    3.1999   11.5680    0.0000 C   0  0
    2.5850   12.9362    0.0000 C   0  0
    1.0927   13.0877    0.0000 C   0  0
    0.2153   11.8712    0.0000 C   0  0
    0.8302   10.5030    0.0000 C   0  0
    0.5569    7.7672    0.0000 N   0  0
    0.0934    6.3406    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
  5 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 19 27  2  0
 27 28  1  0
 28 17  1  0
M  END
> <name>
CCI_2022

> <id>
29317

> <plate>
HYCPK24640

> <well>
C20

> <supplier_cmpd_name>
GSK2982772

> <ctcr_id>
15126

> <supplier_cmpd_id>
HY-101760

> <smiles>
CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3nc(Cc4ccccc4)n[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101760,GSK2982772,GSK2982772}

> <pdid>

> <targets>
{RIP kinase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2250   -6.6252    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8074   -5.7196    0.0000 O   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.2899   -5.8531    0.0000 N   0  0
    6.6018   -7.3203    0.0000 C   0  0
    5.3027   -8.0703    0.0000 C   0  0
    4.1880   -7.0667    0.0000 S   0  0
    7.9728   -7.9307    0.0000 C   0  0
    8.0122   -9.4319    0.0000 C   0  0
    9.3328  -10.1433    0.0000 C   0  0
   10.6092   -9.3554    0.0000 C   0  0
   10.5650   -7.8561    0.0000 C   0  0
    9.2445   -7.1446    0.0000 C   0  0
    9.1999   -5.6453    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
29318

> <plate>
HYCPK24637

> <well>
P12

> <supplier_cmpd_name>
Lintitript

> <ctcr_id>
14775

> <supplier_cmpd_id>
HY-101764

> <smiles>
OC(=O)Cn1c(cc2ccccc12)C(=O)Nc3nc(cs3)c4ccccc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SR 27897",HY-101764,Lintitript,Lintitript}

> <pdid>
PD008702

> <targets>
{Cholecystokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.2059   -5.9988    0.0000 N   0  0
   -5.2111   -7.4988    0.0000 C   0  0
   -6.5128   -8.2443    0.0000 C   0  0
   -7.8092   -7.4898    0.0000 N   0  0
   -7.8040   -5.9899    0.0000 C   0  0
   -6.5024   -5.2443    0.0000 C   0  0
   -9.1131   -8.2331    0.0000 C   0  0
   -9.1209   -9.7331    0.0000 O   0  0
  -10.4091   -7.4763    0.0000 C   0  0
  -11.7123   -8.2192    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 Cl  0  0
   -6.4995    3.7483    0.0000 C   0  0
   -6.5050    5.2492    0.0000 O   0  0
   -7.8063    5.9952    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0951    0.7464    0.0000 O   0  0
  -10.3943    1.4962    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -6.4924   -0.7517    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 11 25  1  0
 25  6  1  0
 25 26  2  0
 26  3  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 27  1  0
 37 38  1  0
M  END
> <name>
CCI_2022

> <id>
29319

> <plate>
HYCPK24639

> <well>
B19

> <supplier_cmpd_name>
PRN1371

> <ctcr_id>
14956

> <supplier_cmpd_id>
HY-101768

> <smiles>
CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101768,PRN1371,PRN1371}

> <pdid>
PD076543

> <targets>
{FGFR,c-Fms}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    1.2996   -2.2502    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  5
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2  11   1  13  -1
M  END
> <name>
CCI_2022

> <id>
29320

> <plate>
HYCPK24642

> <well>
J17

> <supplier_cmpd_name>
BTB-1

> <ctcr_id>
11661

> <supplier_cmpd_id>
HY-101770

> <smiles>
O=S(=O)(c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KIF18A}

> <broad_moa>
{"mitotic kinesin inhibitor"}

> <synonyms>
{TB,86030-08-2,86030082,4-Chloro-2-nitro-1-(phenylsulfonyl)benzene,4Chloro2nitro1(phenylsulfonyl)benzene,BTB-1,BTB1,1-(benzenesulfonyl)-4-chloro-2-nitrobenzene,1(benzenesulfonyl)4chloro2nitrobenzene,"
4-Chloro-2-nitrodiphenyl sulfone","4Chloro2nitrodiphenyl sulfone","BTB 1",NSC156750,4-Chloro-2-nitrodiphenylsulfone,4Chloro2nitrodiphenylsulfone,1-Benzenesulfonyl-4-chloro-2-nitro-benzene,1Benzenesulf
onyl4chloro2nitrobenzene,"NSC 156750",T4029}

> <pdid>
PD016479

> <targets>
{mitotic kinesin Kif18A,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{291461}

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    5.2521   -4.3116    0.0000 S   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.7489   -1.9359    0.0000 N   0  0
    7.0504   -2.6816    0.0000 C   0  0
    6.7434   -4.1499    0.0000 C   0  0
    7.7496   -5.2599    0.0000 C   0  0
    8.7569   -6.3713    0.0000 N   0  0
    8.4194   -2.0667    0.0000 C   0  0
    8.6813   -0.5948    0.0000 C   0  0
   10.0920   -0.0848    0.0000 C   0  0
   11.2390   -1.0515    0.0000 C   0  0
   10.9752   -2.5282    0.0000 C   0  0
    9.5646   -3.0381    0.0000 C   0  0
   12.6496   -0.5416    0.0000 F   0  0
    3.1905   -2.6376    0.0000 N   0  0
    2.1885   -3.7539    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1855   -6.0062    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 N   0  0
   -8.1252   -7.4393    0.0000 C   0  0
   -9.5747   -7.0533    0.0000 C   0  0
   -9.1888   -5.6038    0.0000 C   0  0
  -10.8726   -7.8054    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8528    1.3033    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 33  1  0
 35 37  1  0
 20 38  1  0
 19 39  2  0
 39 40  1  0
 40 17  2  0
 40 41  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
29321

> <plate>
HYCPK24633

> <well>
G8

> <supplier_cmpd_name>
Ziritaxestat

> <ctcr_id>
11830

> <supplier_cmpd_id>
HY-101772

> <smiles>
s1c(nc(c1C#N)c1ccc(cc1)F)N(C)c1n2c(c(cc(c2)N2CCN(CC2)CC(=O)N2CC(C2)O)C)nc1CC

> <pd_targets>
{ENPP2,GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","LPA synthesis","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Metabolism of vitamins and cofactors","Cardiac conduction","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapid repolarisation","Vitamin B5 (pantothe
nate) metabolism"}

> <broad_targets>
{}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{Ziritaxestat,GLPG-1690,GLPG1690,1628260-79-6,1628260796,CHEMBL3828074,UNII-I02418V13W,UNIII02418V13W,I02418V13W,Ziritaxestatn,"Ziritaxestat (USAN/INN)",GLPG-1690(Ziritaxestat),GLPG1690(Ziritaxestat),
"Ziritaxestat (GLPG1690)",GTPL9561,SCHEMBL16051264,BCP20895,EX-A1646,EXA1646,BDBM50187686,MFCD31544330,s,T4041}

> <pdid>
PD057961

> <targets>
{autotaxin,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{90420193}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   14.2964   -0.7142    0.0000 C   0  0
   13.0010   -1.4706    0.0000 O   0  0
   11.6971   -0.7274    0.0000 C   0  0
   10.4007   -1.4818    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0939    0.7636    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
   10.3882    3.0190    0.0000 O   0  0
   11.6857    3.7716    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 18  1  0
M  END
> <name>
CCI_2022

> <id>
29322

> <plate>
HYCPK24637

> <well>
O20

> <supplier_cmpd_name>
TC-O 9311

> <ctcr_id>
12734

> <supplier_cmpd_id>
HY-101777

> <smiles>
COc1cc(cc(OC)c1)C(=O)NNC(=O)Nc3cccc2ccccc23

> <pd_targets>
{GPR139}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{}

> <broad_targets>
{GPR139}

> <broad_moa>
{"G protein-coupled receptor agonist"}

> <synonyms>
{"CO 931","TC-O 9311","TCO 9311",444932-31-4,444932314,TC-O9311,TCO9311,CHEMBL3633893,"2-(3,5-Dimethoxybenzoyl)-N-(naphthalen-1-yl)hydrazinecarboxamide","2(3,5Dimethoxybenzoyl)N(naphthalen1yl)hydrazin
ecarboxamide","2-(3,5-dimethoxybenzoyl)-N-(1-naphthyl)hydrazinecarboxamide","2(3,5dimethoxybenzoyl)N(1naphthyl)hydrazinecarboxamide",3,"5-dimethoxy-benzoic acid","5dimethoxybenzoic acid",2-((1-naphtha
lenylamino)carbonyl)hydra,2((1naphthalenylamino)carbonyl)hydra,T4626}

> <pdid>
PD038343

> <targets>
{hGPR139,GPR139}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{3376937}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    5.4926   -3.1514    0.0000 C   0  0
    4.0006   -3.3060    0.0000 C   0  0
    3.3872   -4.6758    0.0000 C   0  0
    4.2689   -5.8893    0.0000 C   0  0
    3.6587   -7.2596    0.0000 C   0  0
    2.1669   -7.4164    0.0000 C   0  0
    1.2853   -6.2028    0.0000 C   0  0
   -0.2070   -6.3627    0.0000 C   0  0
   -0.8152   -7.7339    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 N   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -3.8515    0.8135    0.0000 N   0  0
   -4.9659    1.8188    0.0000 C   0  0
   -4.6522    3.2856    0.0000 O   0  0
   -6.3940    1.3573    0.0000 C   0  0
   -7.5092    2.3604    0.0000 C   0  0
   -8.9356    1.8962    0.0000 C   0  0
   -9.2468    0.4288    0.0000 C   0  0
   -8.1316   -0.5743    0.0000 C   0  0
   -6.7052   -0.1101    0.0000 C   0  0
  -10.6739   -0.0356    0.0000 N   0  0
  -11.7908    0.9658    0.0000 C   0  0
  -13.2164    0.4993    0.0000 C   0  0
  -13.5252   -0.9685    0.0000 N   0  0
  -14.9509   -1.4350    0.0000 C   0  0
  -12.4085   -1.9699    0.0000 C   0  0
  -10.9828   -1.5035    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 29  1  0
 19 36  1  0
 36 16  2  0
 36 37  1  0
 37 14  1  0
M  END
> <name>
CCI_2022

> <id>
29323

> <plate>
HYCPK24642

> <well>
C20

> <supplier_cmpd_name>
PHA-680632

> <ctcr_id>
3352

> <supplier_cmpd_id>
HY-10178

> <smiles>
CCc1cccc(CC)c1NC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3C2

> <pd_targets>
{AURKA,AURKB,AURKC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA68063,PHA-680632,PHA680632,398493-79-3,398493793,CHEMBL363160,"Pha 680632",cc-476,cc476,MLS006011048,SCHEMBL12582821,BDBM12110,DTXSID10460035,BCPP000111,C28H35N7O2,HMS3654D10,BCP02311,EX-A2893,EXA2
893,ZINC6718665,ABP000945,ANW-54326,ANW54326,BDBM50466806,s1454,AKOS015999833,CCG-2697,CCG2697,S1454}

> <pdid>
PD011187

> <targets>
{Aurora,"Aurora Kinase"}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11249084}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    0.2988  -10.9816    0.0000 O   0  0
    1.1864  -12.1908    0.0000 C   0  0
    2.6107  -11.7204    0.0000 N   0  0
    2.6034  -10.2204    0.0000 N   0  0
    0.7296  -13.6204    0.0000 C   0  0
   -0.7034  -14.0465    0.0000 C   0  0
   -1.0512  -15.5056    0.0000 C   0  0
    0.0386  -16.5364    0.0000 N   0  0
    1.4761  -16.1080    0.0000 C   0  0
    1.8239  -14.6489    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12  5  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
29324

> <plate>
HYCPK24635

> <well>
J5

> <supplier_cmpd_name>
NE 52-QQ57

> <ctcr_id>
14380

> <supplier_cmpd_id>
HY-101784

> <smiles>
CCc1nn2c(C)cc(C)nc2c1Cc3ccc(cc3)c4oc(nn4)C5CCNCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101784,"NE 52-QQ57","NE 52-QQ57"}

> <pdid>
PD098209

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
   -4.7612  -12.5196    0.0000 Cl  0  0
   -3.7594  -11.4032    0.0000 C   0  0
   -2.2917  -11.7126    0.0000 C   0  0
   -1.2899  -10.5962    0.0000 C   0  0
   -1.7557   -9.1703    0.0000 C   0  0
   -3.2236   -8.8610    0.0000 C   0  0
   -4.2254   -9.9774    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0  1  0  0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 N   0  0
    1.1844   -9.7837    0.0000 C   0  0
    0.1863  -10.9034    0.0000 O   0  0
    2.6539  -10.0888    0.0000 C   0  0
    3.1271  -11.5122    0.0000 C   0  0
    4.5964  -11.8142    0.0000 C   0  0
    5.5926  -10.6927    0.0000 C   0  0
    7.0619  -10.9947    0.0000 Br  0  0
    5.1194   -9.2693    0.0000 C   0  0
    3.6502   -8.9673    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 25  2  0
 34 28  1  0
M  END
> <name>
CCI_2022

> <id>
29325

> <plate>
HYCPK24638

> <well>
B20

> <supplier_cmpd_name>
eIF4A3-IN-2

> <ctcr_id>
14804

> <supplier_cmpd_id>
HY-101785

> <smiles>
Clc1ccc(cc1)[C@H]2CN(CCN2C(=O)c3ccc(Br)cc3)C(=O)c4cnn5cc(Br)ccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101785,eIF4A3-IN-2,eIF4A3-IN-2}

> <pdid>
PD121887

> <targets>
{Autophagy,Eukaryotic Initiation Factor (eIF)}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    3.9105    0.7424    0.0000 C   0  0
    3.9044   -0.7576    0.0000 C   0  0  2  0  0  0
    5.2893   -0.6965    0.0000 C   0  0
    4.5341   -1.9926    0.0000 O   0  0
    2.6018   -1.5031    0.0000 C   0  0
    1.3058   -0.7478    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8902   -3.7623    0.0000 C   0  0
    3.8819   -5.2632    0.0000 C   0  0
    5.1752   -6.0230    0.0000 C   0  0
    5.1638   -7.5230    0.0000 C   0  0
    3.8591   -8.2631    0.0000 C   0  0
    2.5658   -7.5032    0.0000 C   0  0
    2.5772   -6.0033    0.0000 C   0  0
    1.2925   -3.7494    0.0000 N   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    0.0004   -1.4949    0.0000 O   0  0
   -1.3074   -3.7403    0.0000 C   0  0  2  0  0  0
   -1.3157   -5.2412    0.0000 C   0  0
   -2.6184   -5.9848    0.0000 O   0  0
   -2.6048   -2.9858    0.0000 N   0  0
   -3.9074   -3.7313    0.0000 C   0  0
   -3.9126   -5.2313    0.0000 O   0  0
   -5.2048   -2.9768    0.0000 C   0  0
   -6.5078   -3.7200    0.0000 C   0  0
   -7.8029   -2.9632    0.0000 C   0  0
   -7.7951   -1.4632    0.0000 C   0  0
   -6.4922   -0.7200    0.0000 C   0  0
   -6.4844    0.7800    0.0000 O   0  0
   -5.1970   -1.4767    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  2  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 24  1  0
M  END
> <name>
CCI_2022

> <id>
29326

> <plate>
HYCPK24633

> <well>
E6

> <supplier_cmpd_name>
KZR-504

> <ctcr_id>
13936

> <supplier_cmpd_id>
HY-101786

> <smiles>
C[C@@]1(CO1)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)C3=CC=CC(=O)N3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101786,KZR-504,KZR-504}

> <pdid>
PD060562

> <targets>
{Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -0.7536    5.2860    0.0000 C   0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0235    7.8697    0.0000 C   0  0
   -1.9028    9.0850    0.0000 C   0  0
   -1.2901   10.4541    0.0000 C   0  0
   -2.1695   11.6693    0.0000 F   0  0
    0.2020   10.6081    0.0000 C   0  0
    1.0814    9.3929    0.0000 C   0  0
    0.4687    8.0237    0.0000 C   0  0
    2.5743    9.5470    0.0000 C   0  0
    3.1878   10.9157    0.0000 F   0  0
    3.4533    8.3315    0.0000 F   0  0
    4.0664    9.7002    0.0000 F   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6367    3.3928    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 13 26  1  0
 26 27  2  0
 27 11  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
29327

> <plate>
HYCPK24639

> <well>
D9

> <supplier_cmpd_name>
FTBMT

> <ctcr_id>
14986

> <supplier_cmpd_id>
HY-101787

> <smiles>
Cc1cc(ccc1C(=O)N)n2nc(Cc3cc(F)cc(c3)C(F)(F)F)nc2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101787,FTBMT,FTBMT}

> <pdid>
PD088847

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -1.3553   -2.5513    0.0000 C   0  0
   -0.4775   -3.7676    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 N   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -3.8515    0.8135    0.0000 N   0  0
   -4.9659    1.8188    0.0000 C   0  0
   -4.6522    3.2856    0.0000 O   0  0
   -6.3940    1.3573    0.0000 C   0  0
   -7.5092    2.3604    0.0000 C   0  0
   -8.9356    1.8962    0.0000 C   0  0
   -9.2468    0.4288    0.0000 C   0  0
   -8.1316   -0.5743    0.0000 C   0  0
   -6.7052   -0.1101    0.0000 C   0  0
  -10.6739   -0.0356    0.0000 N   0  0
  -11.7908    0.9658    0.0000 C   0  0
  -13.2164    0.4993    0.0000 C   0  0
  -13.5252   -0.9685    0.0000 N   0  0
  -14.9509   -1.4350    0.0000 C   0  0
  -12.4085   -1.9699    0.0000 C   0  0
  -10.9828   -1.5035    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.2853   -6.2028    0.0000 C   0  0
    2.1669   -7.4164    0.0000 C   0  0
    3.6587   -7.2596    0.0000 C   0  0
    4.2689   -5.8893    0.0000 C   0  0
    3.3872   -4.6758    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
 11 28  1  0
 28  8  2  0
 28 29  1  0
 29  6  1  0
  3 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
29328

> <plate>
HYCPK24642

> <well>
C16

> <supplier_cmpd_name>
Danusertib

> <ctcr_id>
1335

> <supplier_cmpd_id>
HY-10179

> <smiles>
COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5

> <pd_targets>
{AURKC,AURKA,AURKB,LCK,SLK,ABL1,FGFR1,FLT4,KDR,CDK2,FLT3,PLK1,NTRK1,RET,KIT,CAMK2G,MARK3,CAMK2B,MARK2,FLT1,EPHA2,NTRK2,SYK,FES,MAP4K2,ALK,PLK4,NTRK3,PRKAA1,PRKCD,LRRK2,EGFR,PTK6,ITK,PRKD3,FGFR3,CAMK2D
,CLK4,CLK2,CSF1R,BRSK1,PRKD2,FRK,MAP4K4,PHKG2,LIMK1,JAK2,DAPK3,PAK4,JAK3,TSSK1B,BTK,FYN,MAP4K5,DCLK1,STK3,SRC,ACVR1,CDK7,FER,LTK,TNK2,TAOK1,CDK5,ROS1,PTK2,MST1R,SRMS,LYN,BLK,MELK,PKN2,CDK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase
 Src family","STE protein kinase STE20 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Tyros
ine protein kinase PDGFR family","Other protein kinase PLK family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ret family","STE protein kinase SLK subfamily","CMGC protein kinase CDC
2 subfamily","CAMK protein kinase group","TKL protein kinase group","AGC protein kinase group","CAMK protein kinase CAMK2 family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Eph family
","Tyrosine protein kinase Syk family","Tyrosine protein kinase Fer family","TKL protein kinase STKR family","AGC protein kinase PKC family","TKL protein kinase LRRK family","Tyrosine protein kinase E
GFR family","Tyrosine protein kinase Tec family","CAMK protein kinase PKD family","CMGC protein kinase CLK family","CAMK protein kinase PHk family","TKL protein kinase LISK family","Tyrosine protein k
inase JakA family","CAMK protein kinase DAPK family","CAMK protein kinase TSSK family","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Ack family","Ty
rosine protein kinase Sev family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Met family","AGC protein kinase PKN family","CAMK protein kinase MARK subfamily","STE protein kinase KHS
 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein kinase BRSK subfamily","STE protein kinase MSN subfam
ily","TKL protein kinase LIMK subfamily","STE protein kinase PAKB subfamily","Tyrosine protein kinase SrcA","STE protein kinase MST subfamily","TKL protein kinase STKR1","CMGC protein kinase CDK7 subf
amily","STE protein kinase TAO subfamily","CMGC protein kinase CDK5 subfamily","Tyrosine protein kinase Srm","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Other protein kinases","TK: Tyrosine kinase","STE20 family","Cyclin-dependent kinase (CDK) family","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily","Receptor tyros
ine kinases (RTKs)","CDK1 subfamily","Polo-like kinase (PLK) family","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial g
rowth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIV RTKs: RET","CAMK: Calcium/calmodulin-dependent protein
 kinases","AGC: Containing PKA",PKG,"PKC families","CAMK2 family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","CLK family","P
hosphorylase kinase (PHK) family","Death-associated kinase (DAPK) family","Testis specific kinase (TSSK) family","DCAMKL family","Protein kinase N (PKN) family","MARK subfamily","KHS subfamily","AMPK 
subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","BRSK subfamily","MSN subfamily","LIM domain kinase (LISK) family","PAKB subfamily","MST subfamily","Receptor serine/threonine k
inase (RSTK) family","CDK7 subfamily","TAO subfamily","CDK5 subfamily","MELK subfamily","Type XIII RTKs: Ephrin receptor family","Syk family","Fer family","Type XIX RTKs: Leukocyte tyrosine kinase (LT
K) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","LIMK subfamily","Janus kinase (JakA) family","Type I receptor serine/threonine kinases","Ack family","Ty
pe XVII RTKs: ROS receptors","Fak family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Infectious disease","Diseases of signal transduction by
 growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Nervous system development","Generic Transcription Pathway","M Phase","HIV Infection","Leishmania infection","
Signaling by FGFR in disease","Signaling by VEGF","Signaling by Insulin receptor","Mitotic G2-G2/M phases","Signaling by NTRKs","Axon guidance","Signaling by KIT in disease","Transcriptional Regulatio
n by TP53","Mitotic Metaphase and Anaphase","Host Interactions of HIV factors","Parasite infection","Signaling by FGFR1 in disease","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Insulin 
receptor signalling cascade","G2/M Transition","Signaling by NTRK1 (TRKA)","RET signaling","Drug resistance of KIT mutants","Regulation of TP53 Activity","Mitotic Anaphase","The role of Nef in HIV-1 r
eplication and disease pathogenesis","Leishmania phagocytosis","FGFR1 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","VEGFR2 mediated cell proliferation","IRS-media
ted signalling","Centrosome maturation","Signalling to ERKs","Dasatinib-resistant KIT mutants","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","Regulation of TP53 Expression and Degrad
ation","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centrosome","Prolonged ERK activation events","Nef Mediated CD4 Down-regulation","Regulation of TP53 D
egradation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","Neuronal System","Immune System",Metabolism,"Cellular responses to external stimuli","Programmed Cell Death","Transmissio
n across Chemical Synapses","Intracellular signaling by second messengers","Signaling by Non-Receptor Tyrosine Kinases","Signaling by GPCR","Adaptive Immune System","Metabolism of lipids","Cellular re
sponses to stress","Metabolism of carbohydrates",Apoptosis,"Cytokine Signaling in Immune system","Signaling by Hippo","Signaling by Rho GTPases","Neurotransmitter receptors and postsynaptic signal tra
nsmission","Oncogenic MAPK signaling","DAG and IP3 signaling","Signaling by PTK6","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","TCR signaling","Sphingolipid metabolism","PIP3 ac
tivates AKT signaling","Cellular Senescence","Glycogen metabolism","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Interleukins","Signaling by SCF-KIT","Signaling by MST1
","RHO GTPase Effectors","Regulation of mitotic cell cycle","Activation of NMDA receptors and postsynaptic events","Signaling by RAS mutants","EPH-Ephrin signaling","Leishmania parasite growth and sur
vival","Semaphorin interactions","Signaling by NTRK3 (TRKC)","CaM pathway","PTK6 promotes HIF1A stabilization","G alpha (q) signalling events","G1 Phase","Generation of second messenger molecules","Sp
hingolipid de novo biosynthesis","Signaling by FGFR3 in disease","Transcriptional Regulation by VENTX","PTEN Regulation","Oxidative Stress Induced Senescence","Glycogen breakdown (glycogenolysis)","Ca
spase activation via Dependence Receptors in the absence of ligand","Signaling by ROBO receptors","Interleukin-2 family signaling","HIV Life Cycle","PTK6 Down-Regulation","Transcriptional regulation b
y RUNX1","RHO GTPases activate PKNs","APC/C-mediated degradation of cell cycle proteins","Post NMDA receptor activation events","Signaling downstream of RAS mutants","EPHA-mediated growth cone collaps
e","Activation of TRKA receptors","Anti-inflammatory response favouring Leishmania parasite infection","CRMPs in Sema3A signaling","Activated NTRK3 signals through PI3K","Calmodulin induced events","G
astrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","Signaling by FGFR3 point mutants in cancer","Regulation of PTEN stability and activity","Sema4D in semaphorin signa
ling","Activation of RAC1","Interleukin-15 signaling","Late Phase of HIV Life Cycle","RUNX1 regulates transcription of genes involved in BCR signaling","Activation of APC/C and APC/C:Cdc20 mediated de
gradation of mitotic proteins","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","NGF-independant TRKA activation","FCGR3A-mediated IL10 synthesis","EGFR Transactivati
on by Gastrin","FGFR3 mutant receptor activation","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","Signalling to RAS","Transcription of the HIV genome","APC/C:Cd
c20 mediated degradation of mitotic proteins","Ras activation upon Ca2+ influx through NMDA receptor","Signaling by activated point mutants of FGFR3","p38MAPK events","HIV Transcription Elongation","A
PC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of C
yclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA739358(DANUSERTIB,CHEMBL1981047,Kinome_3738,Kinome3738,Kinome-3738,"Kinome 3738",ACMC-20c501,ACMC20c501,SCHEMBL2685432,HMS3244O13,HMS3244O14,HMS3244P13,HMS3654A04,BDBM50466807,AKOS015851423,NCGC003
89696-01,NCGC0038969601,AK468661,DB-014747,DB014747,FT-0665468,FT0665468,136M937,T2094,S1107,Danusertib,PHA-739358(Danusertib),"Danusertib (PHA-739358)"}

> <pdid>
PD011133

> <targets>
{"Aurora | FGFR | Src-bcr-Abl","Aurora Kinase",c-RET,FGFR,Bcr-Abl}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{21874004}

$$$$
CCI_2022
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.1422   -7.0770    0.0000 C   0  0
   -1.2601   -8.2902    0.0000 C   0  0
   -2.7516   -8.4476    0.0000 C   0  0
   -3.6339   -7.2347    0.0000 O   0  0
    6.4978   -0.7562    0.0000 N   0  0
    7.7945   -1.5103    0.0000 C   0  0
    9.0959   -0.7644    0.0000 N   0  0
    9.1007    0.7356    0.0000 C   0  0
   10.4021    1.4815    0.0000 C   0  0
   10.4069    2.9815    0.0000 C   0  0
    9.1102    3.7356    0.0000 C   0  0
    7.8088    2.9897    0.0000 C   0  0
    7.8040    1.4897    0.0000 C   0  0
    6.5026    0.7438    0.0000 C   0  0
    5.2060    1.4980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23  8  1  0
 23 15  2  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  3 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 36 37  1  0
 37 28  1  0
 37 38  2  0
M  END
> <name>
CCI_2022

> <id>
29329

> <plate>
HYCPK24639

> <well>
M22

> <supplier_cmpd_name>
BMS-935177

> <ctcr_id>
15070

> <supplier_cmpd_id>
HY-101793

> <smiles>
Cc1c(cccc1c2ccc(C(=O)N)c3[nH]c4cc(ccc4c23)C(C)(C)O)N5C=Nc6ccccc6C5=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101793,BMS-935177,BMS-935177}

> <pdid>
PD088307

> <targets>
{Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7543    0.0000 N   0  0
    5.1978   -1.5065    0.0000 C   0  0
    5.1953   -3.0065    0.0000 O   0  0
    6.4990   -0.7587    0.0000 C   0  0  1  0  0  0
    6.6368    0.7222    0.0000 N   0  0
    8.1040    1.0342    0.0000 C   0  0
    8.8540   -0.2648    0.0000 C   0  0
    7.8504   -1.3796    0.0000 C   0  0  2  0  0  0
    8.1537   -2.8486    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -8.5424    0.2930    0.0000 C   0  0
   -9.2686   -1.0049    0.0000 C   0  0
  -10.7363   -0.6954    0.0000 C   0  0
  -10.8955    0.7961    0.0000 C   0  0
   -9.5261    1.4084    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  6
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 21 29  2  0
 29 18  1  0
M  END
> <name>
CCI_2022

> <id>
29330

> <plate>
HYCPK24638

> <well>
G9

> <supplier_cmpd_name>
SK1-IN-1

> <ctcr_id>
14848

> <supplier_cmpd_id>
HY-101805

> <smiles>
C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c2ccc(cc2)c3noc(CCC4CCCC4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101805,SK1-IN-1,SK1-IN-1}

> <pdid>
PD102803

> <targets>
{SphK}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 S   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -3.5322    6.9018    0.0000 C   0  0
   -2.6569    8.1199    0.0000 O   0  0
   -5.0256    7.0513    0.0000 N   0  0
   -5.6437    8.4190    0.0000 C   0  0
   -7.1360    8.5706    0.0000 C   0  0
   -8.0134    7.3540    0.0000 C   0  0
   -7.7509    9.9388    0.0000 C   0  0
   -6.8735   11.1554    0.0000 C   0  0
   -5.3812   11.0039    0.0000 C   0  0
   -4.7663    9.6357    0.0000 C   0  0
   -3.2739    9.4842    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7833   -6.0153    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
CCI_2022

> <id>
29331

> <plate>
HYCPK24639

> <well>
A11

> <supplier_cmpd_name>
Dasatinib

> <ctcr_id>
6468

> <supplier_cmpd_id>
HY-10181

> <smiles>
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4

> <pd_targets>
{EPHB6,ERBB4,LCK,SRC,ABL1,BCR,BTK,EPHA2,CSK,CSNK1E,EPHB1,EPHB4,TUBA1A,RAF1,RET,RIPK2,PDGFRA,MAP4K3,BLK,MAP4K4,BMX,MAP4K2,TESK1,EPHA1,EGFR,ERBB2,FGFR1,KIT,TYK2,BMPR1B,PLK4,LIMK1,LIMK2,MAP2K1,SIK2,ACVR2
A,GAK,DDR2,IRAK4,ACVRL1,COQ8A,TAOK2,TAOK3,CDPK1,DYRK3,MAPK14,MAP4K1,PDGFRB,SLK,HTR2A,BRAF,FGR,FGFR2,NLK,FLT3,KCNH2,NORA,EPHB3,WEE2,JAK2,STK4,STK10,DDR1,STK36,EPHA8,FLT1,SBK1,TNIK,TXK,EPHB2,MINK1,MAPK1
1,ACVR1B,ACVR1,MAP4K5,TEC,DMPK,REP,KDR,FRK,WEE1,MAP3K20,TGFBR1,PTK6,SIK3,YES1,MAP3K19,MAP3K7,NEK11,MAPK12,MAPK13,HCK,JAK3,CDC42BPA,AURKA,FGFR3,MAP3K3,CYP3A4,STK26,ABL2,SIK1,SRMS,SYK,EIF2AK4,MAP3K13,PI
K3CA,PKMYT1,CSF1R,EPHA4,STK25,LYN,MAP2K2,CDC42BPB,TGFBR2,CDC42BPG,ACVR2B,EPHA6,MAP2K5,TNK2,PIK3CD,MTOR,MAP3K4,ULK3,ERBB3,MYLK2,FYN,TNNI3K,TAOK1,EPHA5,NEK2,AXL,VRK2,HTT,AURKB,EPHA3,PKN2,FES,STK35,MAP3K
10,BMPR1A,MAP3K2,ITK,ABCB11,MYT1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCC4,SCN5A,STAT5B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Structural protein","Membrane receptor","Ion channel",Transporter,"Transcription factor",Kinase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytoc
hrome P450",Transferase,"Primary active transporter","Protein Kinase","Small molecule receptor (family A GPCR)","Potassium channels","Cytochrome P450 family 3","ATP-binding cassette","Voltage-gated ca
lcium channel","Voltage-gated sodium channel","TK protein kinase group","Atypical protein kinase group","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Other protein 
kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Voltage-gated potassium channel","AGC protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","AB
CC subfamily","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Tec family",
"Tyrosine protein kinase Eph family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase Ret family","TKL protein kinase RIPK 
family","Tyrosine protein kinase PDGFR family","STE protein kinase STE20 family","TKL protein kinase LISK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase JakA family","TKL prote
in kinase STKR family","Other protein kinase PLK family","STE protein kinase STE7 family","CAMK protein kinase CAMK1 family","Other protein kinase NAK family","Tyrosine protein kinase DDR family","TKL
 protein kinase IRAK family","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","Serotonin receptor","Other protein kinase WEE family","Other protein kinase ULK family","Tyrosine prot
ein kinase VEGFR family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","TKL protein kinase MLK family","STE protein kinase STE11 family","Other protein kinase NEK family","Other 
protein kinase AUR family","Cytochrome P450 3A4","Tyrosine protein kinase Syk family","Other protein kinase PEK family","Tyrosine protein kinase Ack family","Atypical protein kinase PIKK family","CAMK
 protein kinase MLCK family","Tyrosine protein kinase Axl family","AGC protein kinase PKN family","Tyrosine protein kinase Fer family","Other protein kinase NKF4 family","STE protein kinase KHS subfam
ily","STE protein kinase MSN subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase QIK subfamily","TKL prot
ein kinase STKR Type 2 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase p38 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase n
mo subfamily","Other protein kinase WEE1","STE protein kinase MST subfamily","TKL protein kinase STKR1","AGC protein kinase GEK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase TAK1 s
ubfamily","Other protein kinase Nek11","STE protein kinase MEKK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm","Other protein kinase GCN2 subfamily","TKL protein kinase LZK subfami
ly","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA","TKL protein kinase HH498 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"G protein-coupled receptors","Voltage-gated ion channels","Anti-infective 
targets","Cytochrome P450","ATP-binding cassette transporter family","Receptor kinases","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmo
dulin-dependent protein kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Potassium channels","AGC: Containing PKA",PKG,"PKC families","Viral protein t
argets","CYP3 family","Lipid modifying kinases","ABCB subfamily","ABCC subfamily","Voltage-gated sodium channels","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","TKL: Tyrosine kinase-like","STE2
0 family","Other protein kinases","STE7 family","CAMK-like (CAMKL) family","ABC1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinas
es (MAP kinases)","Voltage-gated potassium channels","DMPK family","Coronavirus (CoV) proteins","STE11 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family","Myosin Light Chain Kinase (MLCK) family","Vaccina related kinase (VRK) family","Protein kinase N (PKN) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine
 kinases (nRTKs)","RAF family","Receptor interacting protein kinase (RIPK) family","KHS subfamily","MSN subfamily","LIM domain kinase (LISK) family","Receptor serine/threonine kinase (RSTK) family","P
olo-like kinase (PLK) family","QIK subfamily","Numb-associated kinase (NAK) family","Interleukin-1 receptor-associated kinase (IRAK) family","ABC1-B subfamily","TAO subfamily","Dyrk2 subfamily","p38 s
ubfamily","SLK subfamily","nmo subfamily","WEE family","MST subfamily","Unc-51-like kinase (ULK) family","NKF1 family","GEK subfamily","Mixed Lineage Kinase (MLK) family","STE20 subfamily","NIMA (neve
r in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","YSK subfamily","PEK family","FRAP subfamily","NKF4 family","Type XIII RTKs: Ephrin receptor family","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family","Abl family","Tec family","Csk family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TESK subfamily","Type V RTKs
: FGF (fibroblast growth factor) receptor family","Janus kinase (JakA) family","Type I receptor serine/threonine kinases","LIMK subfamily","Type II receptor serine/threonine kinases","Type XVI RTKs: D
DR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamily","TAK1 subfamily","Syk family","GCN2 subfamily","LZK subfamily","Ack family","HH
498 subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fer family"}

> <pathway_reactome>
{"Developmental Biology","Neuronal System",Disease,"Signal Transduction","Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Cell-Cell c
ommunication","Vesicle-mediated transport","Extracellular matrix organization","Muscle contraction","Programmed Cell Death","Circadian Clock",Hemostasis,"Nervous system development","Transmission acro
ss Chemical Synapses","Infectious disease","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"MAPK family signaling ca
scades","Innate Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Metabolism of lipids","Cell junction organization","Signaling by GPCR","Cytokine Signaling in Immune sy
stem","Signaling by TGFB family members","Signaling by NODAL","Membrane Trafficking","Non-integrin membrane-ECM interactions","Intracellular signaling by second messengers","Signaling by WNT","Cardiac
 conduction","Signaling by Hippo","Cell Cycle Checkpoints",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hedgehog","Signaling by Rho GTPases","Adaptive Immune System","Platelet 
activation","signaling and aggregation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Signaling by NTRKs","Leishmania infection","Oncogenic MAPK si
gnaling","Mitotic G2-G2/M phases","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","Signaling by PDGFR in disease","Generic Transcription Pathway","Cellular Senescence","Phospholipid metabolism",
"Cell-extracellular matrix interactions","GPCR downstream signalling","Signaling by FGFR in disease","Signaling by KIT in disease","Interferon Signaling","Signaling by BMP","Regulation of signaling by
 NODAL","trans-Golgi Network Vesicle Budding","PIP3 activates AKT signaling","GPCR ligand binding","Beta-catenin independent WNT signaling","Signaling by Insulin receptor","Phase 3 - rapid repolarisat
ion","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","Ion homeostasis","SARS-CoV Infections","
G2/M Checkpoints","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of specialized proresolving mediators (SPMs)","Apoptotic execution phase","Signaling by PTK6","Response of EIF2AK4 (G
CN2) to amino acid deficiency","Hedgehog 'on' state","M Phase","Regulation of mitotic cell cycle","RHO GTPase Effectors","TCR signaling","Metabolism of steroids","Response to elevated platelet cytosol
ic Ca2+","EPH-Ephrin signaling","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Parasite infection","Signaling by RAS mutants","G
2/M Transition","RAF/MAP kinase cascade","RET signaling","Toll Like Receptor 5 (TLR5) Cascade","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX1","Oxidative Stress Induced Senesc
ence","PI Metabolism","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","G alpha (q) signalling events","Semaphorin interactions","Signaling by FGFR1 in disease","Dr
ug resistance of KIT mutants","Interferon alpha/beta signaling","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 2 (TLR2) Cascade","Negative regulation of the PI3K/AKT network","Class A/1 (Rh
odopsin-like receptors)","Leishmania parasite growth and survival","Signaling by FGFR2 in disease","Ca2+ pathway","Insulin receptor signalling cascade","G1 Phase","VEGF ligand-receptor interactions","
FCERI mediated Ca+2 mobilization",Interleukin-3,"Interleukin-5 and GM-CSF signaling","SARS-CoV-1 Infection","VEGFA-VEGFR2 Pathway","PTEN Regulation","G2/M DNA damage checkpoint","Loss of Function of S
MAD2/3 in Cancer","Toll Like Receptor 4 (TLR4) Cascade","Interleukin-2 family signaling","Transcriptional Regulation by TP53","Signaling by FGFR3 in disease","Interleukin-1 family signaling","Biosynth
esis of DHA-derived SPMs","Apoptotic cleavage of cellular proteins","Signaling by ROBO receptors","PTK6 Down-Regulation","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anaphase","APC/C-m
ediated degradation of cell cycle proteins","Transcriptional Regulation by MECP2","RHO GTPases activate PKNs","Generation of second messenger molecules","Bile acid and bile salt metabolism","Platelet 
degranulation","L1CAM interactions","EPHB-mediated forward signaling","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Leish
mania phagocytosis","EPHA-mediated growth cone collapse","Signaling downstream of RAS mutants","Centrosome maturation","Negative regulation of MAPK pathway","MyD88 cascade initiated on plasma membrane
","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","S
ema4D in semaphorin signaling","FGFR1 mutant receptor activation","Dasatinib-resistant KIT mutants","Regulation of IFNA signaling","Toll Like Receptor TLR6:TLR2 Cascade",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","FGFR2 mutant receptor activation","IRS-mediated signalling","Cyclin D associat
ed events in G1","VEGF binds to VEGFR leading to receptor dimerization","SARS-CoV-1 Genome Replication and Transcription","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activit
y","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88-independent TLR4 cascade","Interleukin-15 signaling","Regulation of TP53 Ac
tivity","Signaling by FGFR3 point mutants in cancer","Interleukin-1 signaling","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Cyclin A/B1/B2 associated events during G2/M transition"
,"Signalling to ERK5","Interleukin receptor SHC signaling","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of MECP2 expression and activit
y","CRMPs in Sema3A signaling","Synthesis of bile acids and bile salts","Interaction between L1 and Ankyrins","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recrui
ting them to clathrin adapters","Signalling to RAS","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organization from the centrosome","Negative feedback regulation
 of MAPK pathway","MAP kinase activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Signaling by activated point mutants of FGFR1","Prolonged ERK acti
vation events","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Serotonin receptors","FCGR3A-mediated IL10 synthesis","Activated point mutants of FGFR2","PI3K Cascade","Replication of the SARS
-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","Regulation of TP53 Activity through Phosphorylation","FGFR3 mutant receptor activation","Biosynthesis of maresin-li
ke SPMs","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclear
 Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nef Mediated CD4 Down-regulation","p38MAPK events","Loss of Nlp from mitotic centrosomes","activated 
TAK1 mediates p38 MAPK activation","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 co
mplex","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Initi
ation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{ABL1,ABL2,BLK,EPHA2,FGR,FRK,FYN,HCK,KIT,LCK,LYN,PDGFRB,SRC,SRMS,STAT5B,YES1}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","ephrin inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","SRC inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{Dasatinib,302962-49-8,302962498,Sprycel,BMS-354825,BMS354825,"BMS 354825","Dasatinib anhydrous","Dasatinib (anhydrous)","Dasatinib (BMS-354825)","Dasatinib (BMS354825)","anh. dasatinib",UNII-X78UG0A0
RN,UNIIX78UG0A0RN,"anhydrous dasatinib","dasatinib (anh.)",CHEMBL1421,X78UG0A0RN,CHEBI:49375,NSC732,T1448,T1448L,732517,S1021,"NSC 732517","Dasatinib monohydrate",dasatinib,DASATINIB}

> <pdid>
PD003446

> <targets>
{Abl/Src,c-Kit,Bcr-Abl,Src-bcr-Abl,SRC,Src,ABL,PDGFR,Apoptosis,Autophagy}

> <classes>
{BCR/ABL/Src inhibitor,Angiogenesis,Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{3062316}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -3.9056    5.2465    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.3609    8.7072    0.0000 C   0  0
   -1.8609    8.7072    0.0000 C   0  0
   -0.0086    6.0029    0.0000 C   0  0
    1.2891    6.7552    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
  8 14  1  0
 14 15  3  0
  4 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
> <name>
CCI_2022

> <id>
29332

> <plate>
HYCPK24640

> <well>
O5

> <supplier_cmpd_name>
Laflunimus

> <ctcr_id>
15248

> <supplier_cmpd_id>
HY-101813

> <smiles>
Cc1cc(NC(=O)\C(=C(/O)\C2CC2)\C#N)ccc1C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HR325,HY-101813,Laflunimus,Laflunimus}

> <pdid>
PD156739

> <targets>
{Dihydroorotate Dehydrogenase,DNA/RNA Synthesis,Prostaglandin Receptor}

> <classes>
{Cell Cycle/DNA Damage,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 35  0  0  0  0            999 V2000
   12.4531   -1.5061    0.0000 Cl  0  0
    9.9531   -1.5061    0.0000 Cl  0  0
    7.4531   -1.5061    0.0000 Cl  0  0
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 N   0  0
  -11.6983    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0071   -7.5009    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 Cl  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  3  0
 13 26  1  0
 26 27  2  0
 27 10  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
29333

> <plate>
HYCPK24643

> <well>
B12

> <supplier_cmpd_name>
CHIR-99021 (trihydrochloride)

> <ctcr_id>
16162

> <supplier_cmpd_id>
HY-10182B

> <smiles>
Cl.Cl.Cl.Cc1cnc([nH]1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CT99021 trihydrochloride",HY-10182B,"CHIR-99021 (trihydrochloride)","CHIR-99021 (trihydrochloride)"}

> <pdid>

> <targets>
{Autophagy,GSK-3,Wnt,²-catenin}

> <classes>
{Autophagy,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
   -8.6838  -13.0365    0.0000 C   0  0
   -9.1567  -11.6130    0.0000 O   0  0
   -8.1604  -10.4905    0.0000 C   0  0
   -8.6312   -9.0663    0.0000 C   0  0
   -7.6332   -7.9464    0.0000 C   0  0
   -6.1644   -8.2507    0.0000 C   0  0
   -5.6936   -9.6750    0.0000 C   0  0
   -6.6916  -10.7948    0.0000 C   0  0
   -5.1636   -7.1318    0.0000 C   0  0
   -6.6188   -6.8646    0.0000 C   0  0
   -7.0873   -5.4396    0.0000 C   0  0
   -6.0874   -4.3214    0.0000 C   0  0
   -4.6191   -4.6282    0.0000 C   0  0
   -4.1507   -6.0532    0.0000 C   0  0
   -3.6944   -7.4385    0.0000 C   0  0
   -2.6935   -6.3202    0.0000 N   0  0
   -1.2243   -6.6269    0.0000 C   0  0
   -0.7561   -8.0520    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2457   -5.8153    0.0000 N   0  0
    2.2466   -4.6970    0.0000 C   0  0
    1.9345   -3.7470    0.0000 O   0  0
    3.7158   -5.0037    0.0000 N   0  0
    4.7167   -3.8854    0.0000 C   0  0
    6.1855   -4.1898    0.0000 C   0  0
    7.1836   -3.0701    0.0000 C   0  0
    6.7129   -1.6458    0.0000 C   0  0
    5.2442   -1.3413    0.0000 C   0  0
    4.2461   -2.4611    0.0000 C   0  0
    7.7093   -0.5234    0.0000 N   0  3
    7.2366    0.9001    0.0000 O   0  0
    9.1786   -0.8254    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
 19 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
M  CHG  2  40   1  42  -1
M  END
> <name>
CCI_2022

> <id>
29334

> <plate>
HYCPK24640

> <well>
I5

> <supplier_cmpd_name>
ML-18

> <ctcr_id>
13663

> <supplier_cmpd_id>
HY-101844

> <smiles>
COc1ccc(cc1)C1(CCCCC1)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(cc1)[N+](=O)[O-]

> <pd_targets>
{BRS3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","GRP-related receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML-18,ML18,1422269-30-4,1422269304,"ML 18",GTPL8505,AKOS027470221,ZINC263621864,CS-6869,CS6869,BS-15094,BS15094,HY-101844,HY101844,Q27086987,T4540}

> <pdid>
PD049044

> <targets>
{BRS-3,Bombesin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{91827363}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 S   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -1.6387    6.4949    0.0000 N   0  0
   -1.0332    7.8672    0.0000 C   0  0
   -3.1309    6.3335    0.0000 C   0  0
   -3.7364    4.9611    0.0000 O   0  0
   -4.0175    7.5444    0.0000 C   0  0
   -5.5090    7.3853    0.0000 C   0  0
   -6.3927    8.5973    0.0000 C   0  0
   -5.7848    9.9687    0.0000 C   0  0
   -6.6685   11.1807    0.0000 F   0  0
   -4.2933   10.1279    0.0000 C   0  0
   -3.4096    8.9158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
29335

> <plate>
HYCPK24636

> <well>
F10

> <supplier_cmpd_name>
FITM

> <ctcr_id>
14509

> <supplier_cmpd_id>
HY-101845

> <smiles>
CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101845,FITM,FITM}

> <pdid>
PD046710

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END
> <name>
CCI_2022

> <id>
29336

> <plate>
HYCPK24644

> <well>
C5

> <supplier_cmpd_name>
Fasentin

> <ctcr_id>
15640

> <supplier_cmpd_id>
HY-101849

> <smiles>
CC(=O)CC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101849,Fasentin,Fasentin}

> <pdid>
PD041124

> <targets>
{GLUT}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
   12.6597   -1.1220    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    3.9121   -8.2336    0.0000 O   0  0
    5.2082   -7.4769    0.0000 C   0  0
    6.5121   -8.2201    0.0000 C   0  0
    7.8081   -7.4634    0.0000 N   0  0
    9.1638   -8.0750    0.0000 C   0  0
   10.1597   -6.9533    0.0000 C   0  0
    9.4007   -5.6595    0.0000 C   0  0
    7.9357   -5.9816    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6029    5.9967    0.0000 O   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 15 24  1  0
 24 25  2  0
 25 12  1  0
 10 26  1  0
 26 27  2  0
 27  3  1  0
 27  7  1  0
  5 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
29337

> <plate>
HYCPK24639

> <well>
N6

> <supplier_cmpd_name>
TG 100572 (Hydrochloride)

> <ctcr_id>
15082

> <supplier_cmpd_id>
HY-10185

> <smiles>
Cl.Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)c5cc(O)ccc5Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10185,"TG 100572 (Hydrochloride)","TG 100572 (Hydrochloride)"}

> <pdid>
PD062081

> <targets>
{FGFR,PDGFR,Src,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    9.5138   -4.3609    0.0000 Br  0  0
    8.7279   -3.0832    0.0000 C   0  0
    9.4415   -1.7638    0.0000 C   0  0
    8.6557   -0.4861    0.0000 C   0  0
    7.1563   -0.5278    0.0000 C   0  0
    6.4458   -1.8433    0.0000 C   0  0
    7.2285   -3.1249    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  2  0
 21 13  1  0
M  END
> <name>
CCI_2022

> <id>
29338

> <plate>
HYCPK24640

> <well>
M6

> <supplier_cmpd_name>
Anle138b

> <ctcr_id>
15235

> <supplier_cmpd_id>
HY-101855

> <smiles>
Brc1cccc(c1)c2cc(n[nH]2)c3ccc4OCOc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101855,Anle138b,Anle138b}

> <pdid>
PD039462

> <targets>
{Amyloid-²}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    3.9121   -8.2336    0.0000 O   0  0
    5.2082   -7.4769    0.0000 C   0  0
    6.5121   -8.2201    0.0000 C   0  0
    7.8081   -7.4634    0.0000 N   0  0
    9.1638   -8.0750    0.0000 C   0  0
   10.1597   -6.9533    0.0000 C   0  0
    9.4007   -5.6595    0.0000 C   0  0
    7.9357   -5.9816    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6020    5.9998    0.0000 O   0  0
   -2.6023    7.5007    0.0000 C   0  0
   -1.3031    8.2505    0.0000 O   0  0
   -3.9017    8.2517    0.0000 C   0  0
   -3.9041    9.7517    0.0000 C   0  0
   -5.2043   10.4997    0.0000 C   0  0
   -6.5022    9.7476    0.0000 C   0  0
   -6.4998    8.2476    0.0000 C   0  0
   -5.1996    7.4997    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
  9 25  1  0
 25 26  2  0
 26  2  1  0
 26  6  1  0
  4 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 29 39  2  0
 39 40  1  0
 40 41  2  0
 41 27  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
29339

> <plate>
HYCPK24639

> <well>
O16

> <supplier_cmpd_name>
TG 100801

> <ctcr_id>
15087

> <supplier_cmpd_id>
HY-10186

> <smiles>
Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)c5cc(OC(=O)c6ccccc6)ccc5Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10186,"TG 100801","TG 100801"}

> <pdid>
PD059193

> <targets>
{FGFR,PDGFR,Src,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2095   -5.9863    0.0000 C   0  0
   -5.2172   -7.4864    0.0000 N   0  0
   -6.5200   -8.2298    0.0000 C   0  0
   -7.8152   -7.4733    0.0000 C   0  0
   -7.8076   -5.9733    0.0000 C   0  0
   -6.5048   -5.2298    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
29340

> <plate>
HYCPK24638

> <well>
E19

> <supplier_cmpd_name>
GIBH-130

> <ctcr_id>
12719

> <supplier_cmpd_id>
HY-101860

> <smiles>
Cc1cc(nnc1C(=O)N1CCN(CC1)c1ncccn1)-c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IBH13,GIBH-130,GIBH130,1252608-59-5,1252608595,(4-methyl-6-phenylpyridazin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone,(4methyl6phenylpyridazin3yl)(4pyrimidin2ylpiperazin1yl)methanone,CHEMBL42124
18,SCHEMBL15256971,"GIBH 130; GIBH130",BCP32635,ZB0036,CS-7583,CS7583,BS-14756,BS14756,HY-101860,HY101860,AK00792994,T4450}

> <pdid>
PD063745

> <targets>
{IL-1¦Â,Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{50938773}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    1.0255   -3.6140    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.4873   -2.8188    0.0000 O   0  0
   -8.7643   -5.4026    0.0000 N   0  0
   -8.2880   -6.8115    0.0000 C   0  0
   -9.5015   -7.6932    0.0000 C   0  0
  -10.7150   -6.8114    0.0000 C   0  0
  -10.2515   -5.3849    0.0000 C   0  0  2  0  0  0
  -11.1202   -4.1643    0.0000 C   0  0
  -10.4975   -2.7996    0.0000 O   0  0
  -12.6134   -4.3069    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
29341

> <plate>
HYCPK24635

> <well>
G4

> <supplier_cmpd_name>
Miridesap

> <ctcr_id>
14335

> <supplier_cmpd_id>
HY-101861

> <smiles>
OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CPHPC,Ro63-8695,GSK2315698,HY-101861,Miridesap,Miridesap}

> <pdid>
PD017365

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 N   0  0
   -6.4965    5.2441    0.0000 C   0  0
   -5.1964    5.9922    0.0000 O   0  0
   -7.7942    5.9963    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
29342

> <plate>
HYCPK24639

> <well>
L10

> <supplier_cmpd_name>
CB-7921220

> <ctcr_id>
15053

> <supplier_cmpd_id>
HY-101862

> <smiles>
Nc1ccc(C=Cc2cccc(n2)C(=O)O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101862,CB-7921220,CB-7921220}

> <pdid>
PD063873

> <targets>
{Adenylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    7.4183   -1.3025    0.0000 Cl  0  0
    2.0138    3.8673    0.0000 C   0  0
    2.7434    2.5567    0.0000 N   0  0
    4.2432    2.5338    0.0000 C   0  0
    1.9736    1.2683    0.0000 C   0  0
    2.7022   -0.0406    0.0000 C   0  0
    4.1697    0.2696    0.0000 C   0  0
    4.9183   -1.0302    0.0000 C   0  0
    3.9134   -2.1439    0.0000 O   0  0
    2.5987   -1.5006    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5956   -3.0018    0.0000 C   0  0
    3.8931   -3.7545    0.0000 C   0  0
    3.8899   -5.2545    0.0000 C   0  0
    2.5893   -6.0018    0.0000 C   0  0
    1.2919   -5.2491    0.0000 C   0  0
    1.2950   -3.7491    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
29343

> <plate>
HYCPK24637

> <well>
N20

> <supplier_cmpd_name>
Blarcamesine (hydrochloride)

> <ctcr_id>
16048

> <supplier_cmpd_id>
HY-101864

> <smiles>
Cl.CN(C)CC1CCOC1(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101864,"Blarcamesine (hydrochloride)","Blarcamesine (hydrochloride)"}

> <pdid>
PD094634

> <targets>
{Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    5.6812    1.0554    0.0000 C   0  0
    4.2568    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    6.4458   -1.8433    0.0000 C   0  0
    6.9495   -0.4285    0.0000 C   0  0
    8.4256   -0.1623    0.0000 C   0  0
    9.3943   -1.3076    0.0000 C   0  0
    8.8868   -2.7191    0.0000 C   0  0
    7.4106   -2.9854    0.0000 C   0  0
    6.9024   -4.3974    0.0000 C   0  0
    5.4266   -4.6660    0.0000 C   0  0
    4.9212   -6.0783    0.0000 C   0  0
    5.8916   -7.2221    0.0000 C   0  0
    7.3674   -6.9537    0.0000 C   0  0
    8.3407   -8.0961    0.0000 O   0  0
    9.8169   -7.8254    0.0000 C   0  0
   10.7902   -8.9679    0.0000 C   0  0
   10.2872  -10.3811    0.0000 O   0  0
   12.2664   -8.6972    0.0000 O   0  0
   13.2391   -9.8390    0.0000 Na  0  0
    7.8728   -5.5414    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
   -0.8791   -4.6991    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
    2.0333   -5.4186    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 24 31  2  0
 31 20  1  0
 11 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
29344

> <plate>
HYCPK24633

> <well>
B13

> <supplier_cmpd_name>
BMS-309403 (sodium)

> <ctcr_id>
13902

> <supplier_cmpd_id>
HY-101903A

> <smiles>
CCc1c(c2ccccc2)c(nn1c3ccccc3c4cccc(OCC(=O)O[Na])c4)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101903A,"BMS-309403 (sodium)","BMS-309403 (sodium)"}

> <pdid>
PD156747

> <targets>
{FABP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -9.1021    3.7352    0.0000 F   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
M  END
> <name>
CCI_2022

> <id>
29345

> <plate>
HYCPK24639

> <well>
L14

> <supplier_cmpd_name>
DC260126

> <ctcr_id>
15056

> <supplier_cmpd_id>
HY-101906

> <smiles>
CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101906,DC260126,DC260126}

> <pdid>
PD038569

> <targets>
{Apoptosis,GPR40}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    5.0187   -7.7574    0.0000 C   0  0
    5.8033   -6.4790    0.0000 C   0  0
    7.3030   -6.5094    0.0000 O   0  0
    4.3640   -6.0568    0.0000 C   0  0
    4.8099   -4.6672    0.0000 C   0  0
    6.2255   -5.0396    0.0000 C   0  0
    4.2013   -3.2954    0.0000 C   0  0
    2.7345   -2.9814    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.4139    1.6603    0.0000 N   0  0
    5.8837    0.8539    0.0000 N   0  0
    6.8858   -0.2623    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    4.9525   -1.9980    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19 10  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  9 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  7  1  0
 32 26  1  0
M  END
> <name>
CCI_2022

> <id>
29346

> <plate>
HYCPK24639

> <well>
K3

> <supplier_cmpd_name>
Linsitinib

> <ctcr_id>
7414

> <supplier_cmpd_id>
HY-10191

> <smiles>
CC1(O)CC(C1)c2nc(c3ccc4ccc(nc4c3)c5ccccc5)c6c(N)nccn26

> <pd_targets>
{IGF1R,ROCK2,MAP4K5,CDC42BPA,LYN,FLT4,ERBB4,NEK2,MARK3,KDR,AURKB,LCK,ROCK1,FRK,INSR,MARK2,RET,FGFR1,MAPK9,NEK4,BLK,MAP4K2,INSRR,ABCG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","AGC protein kinase group","STE protein kinase group","Other protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Ty
rosine protein kinase InsR family","AGC protein kinase DMPK family","STE protein kinase STE20 family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kina
se EGFR family","Other protein kinase NEK family","CAMK protein kinase CAMK1 family","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase FGFR family","CMGC 
protein kinase MAPK family","AGC protein kinase ROCK subfamily","STE protein kinase KHS subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase JNK subf
amily",Transporter,"Primary active transporter","ATP-binding cassette","ABCG subfamily","ABCB subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: 
Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","DMPK family","STE20 family","Other protein kinases","CAMK-like (CAMKL) family","Mit
ogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTKs)","Rho kinase","KHS subfamily","GEK subfamily","Non-receptor tyrosine kinases (nRTKs)","NIMA (never in mitosis gene a)- r
elated kinase (NEK) family","MARK subfamily","Aurora kinase (Aur) family","JNK subfamily","Type II RTKs: Insulin receptor family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) 
receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family",Transporters,"ATP-binding cassette tra
nsporter family","ABCG subfamily","ABCB subfamily"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Neuronal System","Cell Cycle","Immune System","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Nervous system develop
ment","Infectious disease","Transmission across Chemical Synapses",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messeng
ers","Innate Immune System","RNA Polymerase II Transcription","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Axon guidance","Leishmania infection","Signaling by VEGF","Neurotrans
mitter receptors and postsynaptic signal transmission","Regulation of mitotic cell cycle","Oncogenic MAPK signaling","M Phase","HIV Infection","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","Toll-like Receptor Cascades","Generic Transcription Pathway","IGF1R signaling cascade","Semaphorin interactions","Leishmania parasite growth and survival","VEGF ligand-receptor interactions","Ac
tivation of NMDA receptors and postsynaptic events","APC/C-mediated degradation of cell cycle proteins","Signaling by RAS mutants","VEGFA-VEGFR2 Pathway","Mitotic Metaphase and Anaphase","Host Interac
tions of HIV factors","PTEN Regulation","Negative regulation of the PI3K/AKT network","RET signaling","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation 
by RUNX1","IRS-related events triggered by IGF1R","Sema4D in semaphorin signaling","Anti-inflammatory response favouring Leishmania parasite infection","VEGF binds to VEGFR leading to receptor dimeriz
ation","Post NMDA receptor activation events","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation",
"Mitotic Anaphase","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of PTEN stability and activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FGFR1 mutant receptor a
ctivation","MyD88 cascade initiated on plasma membrane","RUNX1 regulates transcription of genes involved in BCR signaling","Sema4D induced cell migration and growth-cone collapse","FCGR3A-mediated IL1
0 synthesis","Long-term potentiation","APC/C:Cdc20 mediated degradation of mitotic proteins","Separation of Sister Chromatids","Nef-mediates down modulation of cell surface receptors by recruiting the
m to clathrin adapters","Signaling by activated point mutants of FGFR1","MAP kinase activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint
","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","APC-Cdc20 mediated degradation of Nek2A","Activation of the AP-1 family of transcription factors",Metabolis
m,"Abacavir transport and metabolism","Abacavir transmembrane transport"}

> <broad_targets>
{IGF1R,INSR,INSRR}

> <broad_moa>
{"IGF-1 inhibitor"}

> <synonyms>
{"SI906 (LINSITINIB","SI 906 (LINSITINIB",Linsitinib,867160-71-2,867160712,"867160 71 2",OSI-906,OSI906,"OSI 906",Linsitinib(OSI-906),Linsitinib(OSI906),"Linsitinib(OSI 906)","OSI-906 (Linsitinib)","O
SI906 (Linsitinib)","OSI 906 (Lin",S1091}

> <pdid>
PD003549

> <targets>
{IGF-1R}

> <classes>
{}

> <pubchem_cids>
{11640390}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    4.2146   -6.5095    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 N   0  3
   -1.2737   -8.2485    0.0000 O   0  0
   -3.8715   -8.2616    0.0000 O   0  5
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 10 24  1  0
M  CHG  2  21   1  23  -1
M  END
> <name>
CCI_2022

> <id>
29347

> <plate>
HYCPK24643

> <well>
D15

> <supplier_cmpd_name>
Autophinib

> <ctcr_id>
11509

> <supplier_cmpd_id>
HY-101920

> <smiles>
Cc1cc(n[nH]1)Nc1cc(nc(n1)Oc1ccc(cc1)[N+](=O)[O-])Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Autophinib,1644443-47-9,1644443479,6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine,6chloroN(5methyl1Hpyrazol3yl)2(4nitrophenoxy)pyrimidin4amine,6-Chloro-N-(5-methyl-1H-pyraz
ol-3-yl)-2-(4-nitrophenoxy)-pyrimidinamine,6ChloroN(5methyl1Hpyrazol3yl)2(4nitrophenoxy)pyrimidinamine,BCP25844,EX-A1537,EXA1537,s8596,ZB1499,CCG-267994,CCG267994,CS-7665,CS7665,BS-16113,BS16113,HY-10
1920,HY101920,AK007,T4219}

> <pdid>
PD063771

> <targets>
{Autophagy,PI3K,"rapamycin-induced autophagy","starvation-induced autophagy",VPS34}

> <classes>
{Autophagy,PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{129626605}

$$$$
CCI_2022
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
   15.5868   -7.4980    0.0000 C   0  0
   14.2888   -8.2498    0.0000 C   0  0
   14.2914   -9.7498    0.0000 C   0  0
   12.9875   -7.5020    0.0000 C   0  0
   11.6888   -8.2543    0.0000 N   0  0
   10.3875   -7.5065    0.0000 C   0  0
    9.0888   -8.2588    0.0000 C   0  0
    9.0905   -9.2588    0.0000 O   0  0
    7.7875   -7.5110    0.0000 N   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1943   -3.0089    0.0000 C   0  0
    6.4911   -3.7628    0.0000 C   0  0
    7.7925   -3.0169    0.0000 C   0  0
    7.7971   -1.5169    0.0000 C   0  0
    9.0985   -0.7709    0.0000 Cl  0  0
    6.5004   -0.7628    0.0000 C   0  0
    5.1991   -1.5088    0.0000 C   0  0
    3.9024   -0.7547    0.0000 Cl  0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
   11.6883   -9.7551    0.0000 C   0  0
   10.3888  -10.5059    0.0000 C   0  0
   10.3883  -12.0059    0.0000 C   0  0
    9.5228  -10.0059    0.0000 C   0  0
   20.5875   -5.2534    0.0000 Cl  0  0
   18.0875   -5.2534    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  1  0
 33 34  2  0
 34 25  1  0
 12 35  1  0
 35 36  1  0
 36  9  1  0
  5 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <name>
CCI_2022

> <id>
29348

> <plate>
HYCPK24641

> <well>
G7

> <supplier_cmpd_name>
LYN-1604 (dihydrochloride)

> <ctcr_id>
11512

> <supplier_cmpd_id>
HY-101923B

> <smiles>
CC(C)CN(CC(=O)N1CCN(CC(c2ccc(Cl)cc2Cl)OCc2ccc3ccccc3c2)CC1)CC(C)C.Cl.Cl

> <pd_targets>
{ULK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase ULK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Unc-51-like kinase (ULK) family"}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Mitophagy,"Receptor Mediated Mitophagy"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YN160,"LYN-1604 (dihydrochloride)","LYN1604 (dihydrochloride)","LYN-1604 2HCl","LYN1604 2HCl","2088939-99-3(free base)","2088939993(free base)",s8597,CCG-270336,CCG270336,HY-101923B,HY101923B,CS-0120
326,CS0120326,2310109-38-5,2310109385,T4123,LYN-1604}

> <pdid>
PD078896

> <targets>
{ULK1,Apoptosis,Autophagy,ULK}

> <classes>
{Autophagy,Apoptosis}

> <pubchem_cids>
{131954512}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -3.3371   -5.2929    0.0000 C   0  0
   -4.2146   -6.5095    0.0000 C   0  0
   -1.8371   -5.2877    0.0000 N   0  0
   -1.3786   -3.8595    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1950   -3.0115    0.0000 N   0  0
    6.4915   -3.7659    0.0000 C   0  0
    6.4864   -5.2659    0.0000 C   0  0
    7.7828   -6.0204    0.0000 F   0  0
    5.1848   -6.0115    0.0000 C   0  0
    3.8883   -5.2570    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 11  2  0
  9 17  2  0
 17  4  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
CCI_2022

> <id>
29349

> <plate>
HYCPK24645

> <well>
L18

> <supplier_cmpd_name>
AZD-1480

> <ctcr_id>
7582

> <supplier_cmpd_id>
HY-10193

> <smiles>
C[C@H](Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3

> <pd_targets>
{NTRK1,JAK1,JAK2,JAK3,STAT5A,STAT3,AURKA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Trk family","Tyrosine protein kinase JakA family","Other protein kinase group","Other protein 
kinase AUR family"}

> <pathway_chembl>
{Receptors,"Other protein targets","Catalytic receptors","Transcription factors","Receptor kinases","STAT transcription factors","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor 
tyrosine kinases (nRTKs)","Type VII RTKs: Neurotrophin receptor/Trk family","Janus kinase (JakA) family","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Cell Cycle",Disease,"Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system",Mitotic,"Diseases of signal transduction by growth factor rec
eptors and second messengers","Signaling by NTRKs","Interferon Signaling","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Signaling by FGFR in disease","Signaling by NTRK1 (TRKA)",
"Antiviral mechanism by IFN-stimulated genes","G1 Phase","Interleukin-2 family signaling","Signaling by FGFR1 in disease","Signalling to ERKs","ISG15 antiviral mechanism","Cyclin D associated events i
n G1","Interleukin-15 signaling","FGFR1 mutant receptor activation","Prolonged ERK activation events","Signaling by cytosolic FGFR1 fusion mutants","ARMS-mediated activation","Gene expression (Transcr
iption)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD1480,AZD-1480,935666-88-9,935666889,"AZD 1480",UNII-KL2Z2TLF01,UNIIKL2Z2TLF01,C14H14ClFN8,KL2Z2TLF01,CHEMBL1231124,2xa4,cc-358,cc358,MLS006011153,GTPL5933,QCR-23,QCR23,SCHEMBL3345019,AMMD00048,DTX
SID50239469,EX-A450,EXA450,BCPP000361,AOB87317,BCP02413,"AZD1480,AZD 1480",AZD1480/AZD-1480,AZD1480/AZD1480,T3069,S2162}

> <pdid>
PD003374

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{16659841}

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
   -0.4368   -8.6452    0.0000 O   0  0
   -0.5066   -7.1468    0.0000 C   0  0
    0.5036   -6.0379    0.0000 C   0  0
   -0.6028   -5.0794    0.0000 N   0  0
   -1.6154   -6.1366    0.0000 C   0  0
   -0.6757   -3.5803    0.0000 C   0  0
    0.5856   -2.7685    0.0000 O   0  0
   -2.0100   -2.8931    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    3.0311    2.0366    0.0000 O   0  0
   -3.4177   -0.7070    0.0000 C   0  0
   -4.6630   -1.5433    0.0000 C   0  0
   -6.0098   -0.8830    0.0000 C   0  0
   -6.1114    0.6136    0.0000 C   0  0
   -4.8661    1.4498    0.0000 C   0  0
   -3.5192    0.7895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
29350

> <plate>
HYCPK24635

> <well>
I8

> <supplier_cmpd_name>
BMS-816336

> <ctcr_id>
14366

> <supplier_cmpd_id>
HY-101930

> <smiles>
OC1CN(C1)C(=O)CC2(C3CC4CC2CC(C3)C4O)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101930,BMS-816336,BMS-816336}

> <pdid>
PD127618

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
   -0.7569    3.8938    0.0000 C   0  0
   -0.0050    2.5959    0.0000 O   0  0
   -0.7526    1.2945    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
   -0.7526   -1.2945    0.0000 C   0  0
   -2.2578   -1.2945    0.0000 C   0  0
   -3.0105    0.0000    0.0000 C   0  0  1  0  0  0
   -4.3050    0.7526    0.0000 C   0  0
   -4.3050   -0.7526    0.0000 O   0  0
   -2.2578    1.2945    0.0000 C   0  0  1  0  0  0
   -3.0083    2.5943    0.0000 C   0  0  1  0  0  0
   -4.5083    2.5912    0.0000 C   0  0
   -1.7764    3.2303    0.0000 O   0  0
   -3.0762    3.9790    0.0000 C   0  0  2  0  0  0
   -3.8483    5.2542    0.0000 C   0  0
   -3.1264    6.5700    0.0000 C   0  0
   -3.9042    7.8536    0.0000 C   0  0
   -3.1827    9.1687    0.0000 C   0  0
   -5.4038    7.8213    0.0000 C   0  0
    1.5008    0.0031    0.0000 O   0  0
    2.2493    1.3039    0.0000 C   0  0
    1.4971    2.6016    0.0000 O   0  0
    3.7502    1.3070    0.0000 N   0  0
    4.4987    2.6078    0.0000 C   0  0
    3.7465    3.9055    0.0000 O   0  0
    5.9995    2.6109    0.0000 C   0  0
    6.7477    3.9110    0.0000 Cl  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9  7  1  0
 10  7  1  1
 10  3  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 11  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  4 20  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29351

> <plate>
HYCPK24633

> <well>
N6

> <supplier_cmpd_name>
TNP-470

> <ctcr_id>
14022

> <supplier_cmpd_id>
HY-101932

> <smiles>
CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]3(C)O[C@@H]3CC=C(C)C)OC(=O)NC(=O)CCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AGM-1470,HY-101932,TNP-470,TNP-470}

> <pdid>
PD004263

> <targets>
{Aminopeptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    9.8506   -2.1513    0.0000 Br  0  5
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  3
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 N   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28  6  1  0
 28 17  2  0
M  CHG  2   1  -1   9   1
M  END
> <name>
CCI_2022

> <id>
29352

> <plate>
HYCPK24641

> <well>
I9

> <supplier_cmpd_name>
Sepantronium (bromide)

> <ctcr_id>
8254

> <supplier_cmpd_id>
HY-10194

> <smiles>
[Br-].COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)c4ccccc4C(=O)c13

> <pd_targets>
{REP,PAK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Coronavirus (CoV) protein
s","STE20 family","PAKA subfamily"}

> <pathway_reactome>
{Disease,"Developmental Biology","Infectious disease","Nervous system development","SARS-CoV Infections","Axon guidance","SARS-CoV-2 Infection","EPH-Ephrin signaling","SARS-CoV-2 Genome Replication an
d Transcription","EPHB-mediated forward signaling","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{BIRC5}

> <broad_moa>
{"survivin inhibitor"}

> <synonyms>
{8166194,781661-94-7,781661947,"Sepantronium bromide",YM155,YM-155,"Ym 155","YM155 (Sepantronium Bromide)",UNII-7H5Q4J1CM5,UNII7H5Q4J1CM5,7H5Q4J1CM5,"Sepantronium bromide (USAN:INN)","sepantronii brom
idum","bromuro de sepantronio","bromure de sepantronium",MLS006010288,SCHEMBL,T2111,S1130,11490,"YM155 (Sepantronium Bromide)","Sepantronium (bromide)"}

> <pdid>
PD003332

> <targets>
{Autophagy,Survivin}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{11178236}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    9.0868   -3.7678    0.0000 C   0  0
    9.0844   -5.2678    0.0000 C   0  0
   10.3822   -6.0199    0.0000 C   0  0
   10.3798   -7.5199    0.0000 C   0  0
    9.0795   -8.2678    0.0000 C   0  0
    7.7817   -7.5157    0.0000 C   0  0
    6.4815   -8.2636    0.0000 F   0  0
    7.7840   -6.0157    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 O   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -1.0339    4.4109    0.0000 F   0  0
   -3.3031    3.1010    0.0000 F   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 20  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
29353

> <plate>
HYCPK24641

> <well>
D16

> <supplier_cmpd_name>
CM-4620

> <ctcr_id>
15285

> <supplier_cmpd_id>
HY-101942

> <smiles>
Cc1cccc(F)c1C(=O)Nc2cnc(cn2)c3cc4OC(F)(F)Oc4cc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CM-4620,HY-101942,Zegocractin,CM-4620}

> <pdid>
PD096333

> <targets>
{CRAC Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -2.8161   -2.7592    0.0000 C   0  0
   -4.1721   -3.4005    0.0000 O   0  0
   -1.6025   -3.6408    0.0000 C   0  0
   -0.2322   -3.0307    0.0000 C   0  0
    0.9817   -3.9122    0.0000 C   0  0  1  0  0  0
    0.8249   -5.4040    0.0000 C   0  0
   -0.5454   -6.0141    0.0000 C   0  0  1  0  0  0
    0.5781   -7.0080    0.0000 C   0  0
   -1.7589   -5.1324    0.0000 C   0  0
   -2.9548   -6.0289    0.0000 C   0  0
   -2.4822   -7.4525    0.0000 C   0  0
   -0.9822   -7.4429    0.0000 C   0  0
   -0.0861   -8.6458    0.0000 O   0  0
    2.3515   -3.2988    0.0000 O   0  0
    3.5681   -4.1775    0.0000 C   0  0
    3.4150   -5.6697    0.0000 C   0  0
    4.9371   -3.5645    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2390   -2.3456    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 14  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 16 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29  4  1  0
 29 30  1  1
 29 31  1  0
 31  8  1  0
 31 11  2  0
M  END
> <name>
CCI_2022

> <id>
29354

> <plate>
HYCPK24641

> <well>
D10

> <supplier_cmpd_name>
Wortmannin

> <ctcr_id>
7691

> <supplier_cmpd_id>
HY-10197

> <smiles>
COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)C4CCC5=O)OC(C)=O)[C@]1(C)c23

> <pd_targets>
{THRB,PRKDC,PIK3CA,PIK3CD,PLK1,PIK3CB,PIK3CG,MAPT,ALDH1A1,ABCB11,MYLK,MTOR,PIK3R1,IMPA1,PI4KA,PI4KB,PLK3,FFP,RECQL,HSP90AA1,ABCC2,ABCC4,LMNA,RORC,KMT2A,MEN1,PMP22,GAA,NPSR1,NFO,GMNN,HPGD}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein",Transporter,"Unclassified protein","Nuclear receptor",Kinase,Transferase,Oxidoreductase,"Primary active transporter",Hydrolase,"Nuclear hormone
 receptor subfamily 1","Protein Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group A","Atypical protein kinase group","Other protein kinase group","ABCB subfamily","CAMK protei
n kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Other protein kinase PLK family","CAMK protein kinase MLCK family","Atyp
ical protein kinase FRAP subfamily","Other nuclear protein","Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Bromodomain,"Peptide receptor (family A GPCR)","Nucl
ear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Catalytic receptors","ATP-binding cassette transporter family","Inositol phosphate turnover"
,"Heat shock proteins","1A. Thyroid hormone receptors",Atypical,"Lipid modifying kinases","Receptor kinases","ABCB subfamily","CAMK: Calcium/calmodulin-dependent protein kinases","Inositol monophospha
tase","ABCC subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Other protein kinases","Myosin Light Chain Kinase (MLCK)
 family","1-phosphatidylinositol 4-kinase family","Other PIKK family kinases","Polo-like kinase (PLK) family","FRAP subfamily","Chromatin modifying enzymes","3.2.1.- Glycosidases","G protein-coupled r
eceptors","Eicosanoid turnover","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor","Prostaglandin synthases"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System",Disease,"Cell Cycle","Signal Transduction",Metabolism,"Neuronal System","Gene expression (Transcription)",Hemostasis,"Post-translational protein modification"
,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system",Mitotic,"Signaling by Receptor Tyrosine Kinases","Metab
olism of lipids","Transmission across Chemical Synapses","Biological oxidations","Signaling by Rho GTPases","RNA Polymerase II Transcription","Inositol phosphate metabolism","Disorders of transmembran
e transporters","Platelet activation","signaling and aggregation",SUMOylation,"Cytosolic sensors of pathogen-associated DNA","Signaling by FGFR in disease","Signaling by Interleukins","Mitotic G2-G2/M
 phases","Signaling by Insulin receptor","Phospholipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Metabolism of steroids"
,"RHO GTPase Effectors","Generic Transcription Pathway","Synthesis of IP2",IP,"and Ins in the cytosol","ABC transporter disorders","Response to elevated platelet cytosolic Ca2+","SUMO E3 ligases SUMOy
late target proteins","STING mediated induction of host immune responses","Signaling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","G2/M Transition","Insulin receptor signall
ing cascade","PI Metabolism","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bile acid and bile salt metabolism","RHO GTPases activate PAKs","Transcriptional Regulation by 
TP53","Defective ABCC2 causes DJS","Platelet degranulation","SUMOylation of intracellular receptors","IRF3-mediated induction of type I IFN","FGFR1 mutant receptor activation","Interleukin receptor SH
C signaling","Centrosome maturation","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","Regulation of
 TP53 Activity","Synthesis of PIPs at the ER membrane","Synthesis of PIPs at the Golgi membrane","Signaling by cytosolic FGFR1 fusion mutants","Loss of proteins required for interphase microtubule org
anization from the centrosome","PI3K Cascade","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Expression and Degrad
ation","Regulation of TP53 Activity through Phosphorylation","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","Developmental Biology","Nervous system development","Diseases of m
etabolism","Infectious disease","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Diseases of carbohydrate metabolism","Leishmania infection","Mitotic G1 phase and G1/S trans
ition","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Transcriptional regulation by RUNX1","Glycogen storage diseas
es","Leishmania parasite growth and survival","G1/S Transition","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicat
ive complex","Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PI4KA,PI4KB,PIK3CA,PIK3CD,PIK3CG,PIK3R1,PLK1,PRKDC}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{SM131,"Wortmannin from Penicillium funiculosum",LSM-1318,LSM1318,SR-01000076198,SR01000076198,C23H24O8,NSC627609,"17_-hydroxy Wortmannin","17_hydroxy Wortmannin","17-hydroxy Wortmannin","17--hydroxy 
Wortmannin","17 -hydroxy Wortmannin",BiomolKI_000030,BiomolKI000030,BiomolKI-000030,"BiomolKI 000030",BiomolKI2_000038,BiomolKI2000038,BiomolKI2-000038,"BiomolKI2 000038",MolMap_000053,MolMap000053,Mo
lMap-000053,"MolMap 000053",UPCMLD-DP070,UPCMLDDP070,SCHEMBL4530,CBiol_002018,CBiol002018,CBiol-002018,"CBiol 002018",Lopac0_001248,Lopac0001248,Lopac0-001248,"Lopac0 001248",BMK1-D6,BMK1D6,KBioGR_000
572,KBioGR000572,KBioGR-000572,"KBioGR 000572",KBioGR_002525,KBioGR002525,KBioGR-002525,"KBioGR 002525",K,T6283,"EMD 681675",ST-415,Wortmannin,681675}

> <pdid>
PD004827

> <targets>
{"PI 3-K"}

> <classes>
{}

> <pubchem_cids>
{3003565}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    7.5623    0.1274    0.0000 C   0  0
    8.3010   -1.1780    0.0000 C   0  0
    7.5402   -2.4718    0.0000 C   0  0  1  0  0  0
    6.0395   -2.4562    0.0000 N   0  0
    5.3046   -1.1546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.1996   -1.4928    0.0000 C   0  0
   -3.8964    0.7545    0.0000 C   0  0
    4.2375    0.6788    0.0000 C   0  0
    3.4668    1.9657    0.0000 O   0  0
    5.6877    0.2956    0.0000 C   0  0
    6.9841    1.0502    0.0000 O   0  0
    8.2780   -3.7788    0.0000 C   0  0
    9.7571   -3.9341    0.0000 O   0  0
   10.0516   -5.4049    0.0000 C   0  0
   11.4147   -6.0311    0.0000 C   0  0
    8.7439   -6.1395    0.0000 C   0  0
    7.6410   -5.1227    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 22  5  1  0
 22 23  2  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 24  2  0
M  END
> <name>
CCI_2022

> <id>
29355

> <plate>
HYCPK24638

> <well>
E3

> <supplier_cmpd_name>
Navarixin

> <ctcr_id>
7660

> <supplier_cmpd_id>
HY-10198

> <smiles>
CC[C@@H](NC1=C(Nc2cccc(c2O)C(=O)N(C)C)C(=O)C1=O)c3oc(C)cc3

> <pd_targets>
{CXCR2,CXCR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Chemokine receptor","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR1,CXCR2}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{Navarixin,473727-83-2,473727832,Sch527123,SCH-527123,SCH527123,"SCH 527123",MK-7123,MK7123,CHEMBL216981,SCHEMBL184744,GTPL8497,EX-A4879,EXA4879,ANW-61143,ANW61143,BDBM50200880,s8506,AKOS016003539,ZIN
C100033051,CS-0609,CS0609,NCGC00390675-01,NCGC0039067501,BS-17324,BS17324,HY-10198,HY10198,A11555,W-5650,W5650,Q27087854,"SCH 5",S7219}

> <pdid>
PD012970

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{9865554}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    6.4451   -1.8434    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9195   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  0
    5.1307   -8.6237    0.0000 O   0  0
    3.6396   -8.4623    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  5 14  1  1
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
29356

> <plate>
HYCPK24639

> <well>
C11

> <supplier_cmpd_name>
Uridine 5'-monophosphate

> <ctcr_id>
13833

> <supplier_cmpd_id>
HY-101981

> <smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RIDINE 5'MONOPHOSPHAT","Uridine 5'-monophosphate","Uridine 5'monophosphate","5'-URIDYLIC ACID","5'URIDYLIC ACID","Uridine monophosphate","Uridylic acid",uridine-5'-monophosphate,uridine5'monophospha
te,58-97-9,58979,"Uridine 5'-phosphate","Uridine 5'phosphate","Uridine phosphate",5'-UMP,5'UMP,"Uridine 5'-phosphoric acid","Uridine 5'phosphoric acid",UMP,"Uridine 5'-(dihydrogen ph","Uridine 5'(dihy
drogen ph",T4718}

> <pdid>
PD051725

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6030}

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    2.8168    0.1000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 C   0  0
    2.9152    5.5365    0.0000 C   0  0
    3.6607    4.2349    0.0000 N   0  0
    2.6531    3.1237    0.0000 N   0  0
    3.5304    6.9054    0.0000 C   0  0
    3.4681    8.3217    0.0000 C   0  0
    4.7759    7.5871    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.3712   -0.4376    0.0000 C   0  0
    5.6766    1.0310    0.0000 O   0  0
    6.4913   -1.4365    0.0000 N   0  0
    7.9168   -0.9668    0.0000 C   0  0
    9.0377   -1.9636    0.0000 C   0  0
   10.4614   -1.4913    0.0000 C   0  0
   10.7643   -0.0222    0.0000 C   0  0
   12.1880    0.4501    0.0000 F   0  0
    9.6434    0.9746    0.0000 N   0  0
    8.2197    0.5023    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 23 24  1  0
 24  7  2  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
CCI_2022

> <id>
29357

> <plate>
HYCPK24638

> <well>
N14

> <supplier_cmpd_name>
BMS-754807

> <ctcr_id>
7787

> <supplier_cmpd_id>
HY-10200

> <smiles>
C[C@@]1(CCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5cccn5n2)C(=O)Nc6ccc(F)nc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3654M06,ZINC145213336,NCGC00482864-01,NCGC0048286401,SW219953-1,SW2199531,S1124,BMS-754807}

> <pdid>
PD063338

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{124584014}

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
   -8.8958   -6.2970    0.0000 C   0  0
   -7.4377   -5.9450    0.0000 N   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    5.1520   -2.3564    0.0000 F   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   11.8463    0.4864    0.0000 C   0  0
   10.8475   -0.6327    0.0000 C   0  0
    9.3926   -0.2677    0.0000 C   0  0
   10.8475   -2.9686    0.0000 C   0  0  2  0  0  0
    9.5158   -3.3398    0.0000 C   0  0
   10.2144   -2.1390    0.0000 C   0  0
   11.6334   -1.7897    0.0000 C   0  0  2  0  0  0
   10.4718   -0.8230    0.0000 C   0  0
    9.0636   -1.3420    0.0000 S   0  0
    7.9100   -0.3832    0.0000 O   0  0
    8.8942   -2.3276    0.0000 O   0  0
    7.6564   -1.8614    0.0000 O   0  0
   12.8560   -2.1390    0.0000 C   0  0
   14.2436   -1.5693    0.0000 O   0  0
   12.1792   -3.3398    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 10  2  0
 23 24  1  0
 24 12  1  0
 24 17  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  1
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31 37  1  0
 37 38  2  0
 37 39  1  0
 39 28  1  0
M  END
> <name>
CCI_2022

> <id>
29358

> <plate>
HYCPK24642

> <well>
C6

> <supplier_cmpd_name>
Rucaparib (Camsylate)

> <ctcr_id>
15379

> <supplier_cmpd_id>
HY-102003

> <smiles>
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34.CC5(C)[C@@H]6CC[C@@]5(CS(=O)(=O)O)C(=O)C6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-102003,"Rucaparib (Camsylate)","Rucaparib (Camsylate)"}

> <pdid>

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 52 57  0  0  0  0            999 V2000
    7.8333  -10.4843    0.0000 C   0  0
    6.5309   -9.7402    0.0000 O   0  0
    6.5231   -8.2394    0.0000 C   0  0
    5.2200   -7.4949    0.0000 C   0  0
    5.2122   -5.9941    0.0000 N   0  0
    3.9109   -5.2481    0.0000 C   0  0
    3.9062   -3.7481    0.0000 C   0  0
    5.2029   -2.9940    0.0000 C   0  0
    6.5043   -3.7400    0.0000 C   0  0
    6.5089   -5.2400    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8004   -2.9887    0.0000 C   0  0
   11.6982   -3.7390    0.0000 C   0  0
   12.9985   -2.9911    0.0000 C   0  0
   14.2964   -3.7431    0.0000 C   0  0
   14.2940   -5.2431    0.0000 C   0  0
   12.9938   -5.9911    0.0000 C   0  0
   11.6959   -5.2391    0.0000 C   0  0
   15.5926   -5.9956    0.0000 C   0  0
   16.8933   -5.2484    0.0000 F   0  0
   15.5898   -7.4956    0.0000 F   0  0
   16.8901   -6.7482    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 S   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    5.1923    7.5071    0.0000 F   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5943    6.0070    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 11 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 32  1  0
 42 37  1  0
 33 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 45  1  0
 51 52  1  0
M  END
> <name>
CCI_2022

> <id>
29359

> <plate>
HYCPK24633

> <well>
M8

> <supplier_cmpd_name>
Rilapladib

> <ctcr_id>
14013

> <supplier_cmpd_id>
HY-102004

> <smiles>
COCCN1CCC(CC1)N(Cc2ccc(cc2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=CC(=O)c5ccccc45)SCc6cccc(F)c6F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SB 659032",HY-102004,Rilapladib,Rilapladib}

> <pdid>
PD052157

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9887    2.9364    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
CCI_2022

> <id>
29360

> <plate>
HYCPK24636

> <well>
B6

> <supplier_cmpd_name>
Sorafenib

> <ctcr_id>
6031

> <supplier_cmpd_id>
HY-10201

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

> <pd_targets>
{EPHA6,RAF1,MKNK2,EPHA5,FLT4,FLT3,MAPK12,HTR7,BRAF,CSF1R,CDK17,CDK14,AURKA,AXL,CAMK2B,RET,FGR,MAP2K5,ARAF,KDR,CDK8,KIT,MAPK14,FRK,EPHA8,ABL2,EPHA4,SLK,FGFR1,RIPK2,NTRK1,STK36,LCK,MAPK13,STK33,TNNI3K,D
DR2,LYN,AURKC,TAOK3,PDGFRB,MYLK3,ABL1,STK10,CLK1,TTK,MAPK15,CIT,TEK,HTR6,CDK7,SRMS,MINK1,KMT2A,MEN1,FGFR2,EPHA2,FGFR3,TAOK1,CDK19,DDR1,EPHB4,FLT1,MYLK2,CDK2,HIPK2,MAPK11,EPHA7,MAP4K5,LIMK1,MAPK9,HIPK4
,EPHA3,MKNK1,SRPK1,TNK1,AURKB,CDKL2,CDKL3,HIPK1,CCNC,MAPK1,EGFR,TGFBR2,HTR2B,CDK5,MAP3K20,MAP4K4,PDGFRA,TIE1,RPS6KA6,FYN,EPHB1,EPHB2,NTRK2,TNIK,NTRK3,MUSK,HIPK3,EPHA1,IRAK1,RORC,MERTK,EPHB6,NLK,MAPK3,
DYRK3,CDK3,NTSR1,RPS6KB1,PLK2,MAP3K7,LIMK2,HCK,HTR2C,CDK15,HTR2A,EPHX2,PLK4,MAP4K1,CDPK1,HTR5A,MYO3B,ABCB11,CSNK1A1,MAP3K19,MET,TAOK2,CSK,JAK3,BLK,RIPK1,CCNA2,HTR1A,SRC,GSK3B,INSR,CA7,CYP19A1,MAP2K1,R
IPK3,PAX8,LMP1,MC4R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor",Protease,"Primary ac
tive transporter",Lyase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Serine prote
ase","ATP-binding cassette","Cytochrome P450 family 19","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Other protein
 kinase group","STE protein kinase group","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","ABCB subfamily",
"CK1 protein kinase group","Cytochrome P450 family 19A","Tyrosine protein kinase Eph family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase VEGFR family"
,"Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase CDK family","Other protein kinase AUR family","Tyrosine protein kinase Axl family","
CAMK protein kinase CAMK2 family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","STE protein kinase ST
E20 family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Trk family","Other protein kinase ULK family","CAMK protein kinase unique family","TKL prote
in kinase MLK family","Tyrosine protein kinase DDR family","CAMK protein kinase MLCK family","CMGC protein kinase CLK family","Other protein kinase TTK family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Tie family","CMGC protein kinase DYRK family","TKL protein kinase LISK family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ack family","CMGC protein kinase CDKL family
","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","AGC protein kinase RSK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Nuclear hormone recepto
r subfamily 1 group F member 3","Neurotensin receptor","Other protein kinase PLK family","Serine protease S33 family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protei
n kinase Met family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Melanocor
tin receptor","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","STE protein kina
se SLK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE pr
otein kinase MSN subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase JNK su
bfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","Tyrosine prot
ein kinase SrcA","CMGC protein kinase nmo subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase p70 subfamily","Other protein kinase PLK2","TKL protein kinase TAK1 subfamily","STE prote
in kinase NinaC subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"ATP-binding cassette transporter family","Carbonic an
hydrases","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","STE: Homologs of ye
ast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Neurotensin receptors","ABCB subfamily","CK1: Casein kinase 1",CYP11,CYP1
7,CYP19,"CYP20 and CYP21 families","Melanocortin receptors","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP k
inases)","Cyclin-dependent kinase (CDK) family","Other protein kinases","CAMK2 family","STE7 family","STE20 family","CAMK-unique family","Myosin Light Chain Kinase (MLCK) family","CLK family","DMPK fa
mily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","SRPK family","Cyclin-dependent kinase-like (CDKL) family","RSK family","Casein kinase 1 (CK1) family","Glycogen sy
nthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","RAF family","MKN subfamily","p38 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","CDK8
 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Unc-51-like kinase (ULK) family","Mixed Lineage Kinase (MLK) family","TAO subfamily","TTK family","Erk7 subfamily","Oth
er DMPK family kinases","CDK7 subfamily","MSN subfamily","CDK1 subfamily","HIPK subfamily","KHS subfamily","LIM domain kinase (LISK) family","JNK subfamily","ERK subfamily","Receptor serine/threonine 
kinase (RSTK) family","CDK5 subfamily","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Dyrk2 subfamily","p70 subfamily","Polo-like kinase (PLK) family","NinaC
 subfamily","STE20 subfamily","GSK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 r
eceptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RT
Ks: Neurotrophin receptor/Trk family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","LIMK subfamily","Ack family","Type I RTKs
: ErbB (epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","MLK subfamily","Type IX RTKs: MuSK","TAK1 subfamily","Type X RTKs: HGF (hepatocyte growth factor) recepto
r family","Csk family","Janus kinase (JakA) family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Immune System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle",Metabolism,Hemostasis,"Nervous system development","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Transm
ission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Intracellular signaling by second messengers","Non-integrin 
membrane-ECM interactions","Signaling by Rho GTPases","Signaling by Non-Receptor Tyrosine Kinases","Cellular responses to stress",Mitotic,"Metabolism of lipids","Signaling by GPCR","ECM proteoglycans"
,"Cell surface interactions at the vascular wall","Signaling by WNT","MTOR signalling","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Biological oxidations","Axon guid
ance","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by Insulin receptor","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynapt
ic signal transmission","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by KIT in disease","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","HIV Infection","Neutrophil degranulation","RHO GTPase Effectors","Signaling by PTK6","Cellular Senescence","M Phase","Regulation of lipid metabolism by PPARalpha","Signaling by FGFR","GPCR downs
tream signalling","Signaling by TGF-beta Receptor Complex in Cancer","GPCR ligand binding","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","mTORC1-mediated signalling","Biosyn
thesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Metabolism of steroids","Signaling by WNT in cancer","Signaling by Interleukins","SARS-CoV Infections","Phase I - Functio
nalization of compounds","EPH-Ephrin signaling","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Leishmania parasite grow
th and survival","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","RET signaling","Signaling by 
RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","Signaling by ROBO receptors","Signaling by
 FGFR1 in disease","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Parasite infection","RHO GTPases activate CIT","HIV Life Cycle","PTK6 Down-Regulation","Oxidative S
tress Induced Senescence","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","PPARA activates gene expression","Semaphorin interactions","Signaling by FGF
R4","G alpha (q) signalling events","Loss of Function of SMAD2/3 in Cancer","Class A/1 (Rhodopsin-like receptors)","Drug resistance of PDGFR mutants","Signaling by NTRK3 (TRKC)","Transcriptional regul
ation by RUNX3","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Biosynthesis of DHA-derived SPMs","G2/M Transition","Bile acid and bile salt metabolism","Signaling by AMER1 mutants","Interleukin
-2 family signaling","Transcriptional regulation by RUNX1","SARS-CoV-1 Infection","Cytochrome P450 - arranged by substrate type","EPHA-mediated growth cone collapse","Negative regulation of MAPK pathw
ay","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activ
ity","Post NMDA receptor activation events","Signalling to ERK5","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","D
asatinib-resistant KIT mutants","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Role of ABL in ROBO-SLIT signaling","FGFR1 mutant receptor activation","The ro
le of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","S
ignaling by FGFR3 point mutants in cancer","Mitotic Anaphase","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Negative regulation of FGFR4 signaling","Gastrin-CREB signalling pathw
ay via PKC and MAPK","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Amine ligand-binding receptors","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Activated NTRK3 signals throu
gh PI3K","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Centrosome maturation","Synthesis of bile 
acids and bile salts","Truncations of AMER1 destabilize the destruction complex","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","SARS-CoV-1 Genome Replic
ation and Transcription","Endogenous sterols","Negative feedback regulation of MAPK pathway","PI3K Cascade","Signalling to RAS","ADORA2B mediated anti-inflammatory cytokines production","Prolonged ERK
 activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","MAP kinas
e activation","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Transcrip
tion of the HIV genome","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Sema4D induced cell mig
ration and growth-cone collapse","Spry regulation of FGF signaling","EGFR Transactivation by Gastrin","Serotonin receptors","Nef and signal transduction","NGF-independant TRKA activation","CD163 media
ting an anti-inflammatory response","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","p38MAPK events","ARMS-mediated activation","Ras activation upon 
Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation
","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","RSK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes
","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongatio
n complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRAF,DDR2,FGFR1,FLT1,FLT3,FLT4,KDR,KIT,PDGFRB,RAF1,RET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"AY 43900",Sorafenib,284461-73-0,284461730,Nexavar,"BAY 43-9006","BAY 439006",UNII-9ZOQ3TZI87,UNII9ZOQ3TZI87,"Sorafenib free base","284461-73-0 (free base)","284461730 (free base)",100012-18-8,100012
188,BAY-43-9006,BAY439006,9ZOQ3TZI87,CHEMBL1336,DTXSID7041128,CHEBI:50924,MFCD06411450,"Sorafenib (Nexavar)","Donafenib (Sorafenib D3)",T0093L,747971,10009644,S7397,"NSC 747971",sorafenib,"Sorafenib T
osylate",SORAFENIB,"Sorafenib tosylate"}

> <pdid>
PD003493

> <targets>
{B-Raf,PDGFR,Raf,RAF,KIT,VEGFR2/3,Apoptosis,Autophagy,Ferroptosis,FLT3,VEGFR}

> <classes>
{Raf/PDGF/VEGFR inhibitor,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{216239}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1962    1.5000    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 11 17  1  0
M  END
> <name>
CCI_2022

> <id>
29361

> <plate>
HYCPK24638

> <well>
C15

> <supplier_cmpd_name>
6-Biopterin

> <ctcr_id>
14811

> <supplier_cmpd_id>
HY-102015

> <smiles>
C[C@H](O)[C@H](O)c1cnc2NC(=NC(=O)c2n1)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-Biopterin,HY-102015,6-Biopterin,6-Biopterin}

> <pdid>
PD118183

> <targets>
{Endogenous Metabolite,NO Synthase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.5920   -2.1525    0.0000 O   0  0
    3.1503   -0.7190    0.0000 S   0  0
    2.1299   -1.8185    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5264    2.0147    0.0000 S   0  0
   -3.9225    1.4662    0.0000 O   0  0
   -2.7497    0.5314    0.0000 O   0  0
   -2.3036    3.4989    0.0000 C   0  0
   -0.9077    4.0478    0.0000 C   0  0
   -0.6851    5.5312    0.0000 C   0  0
   -1.8584    6.4657    0.0000 C   0  0
   -1.6326    7.9494    0.0000 O   0  0
   -0.2359    8.4964    0.0000 C   0  0
   -3.2544    5.9168    0.0000 C   0  0
   -4.4303    6.8494    0.0000 O   0  0
   -5.8255    6.2985    0.0000 C   0  0
   -3.4770    4.4334    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    4.1718    0.3805    0.0000 C   0  0
    5.6340    0.0458    0.0000 C   0  0
    6.6550    1.1447    0.0000 C   0  0
    6.2138    2.5784    0.0000 C   0  0
    7.2375    3.6758    0.0000 O   0  0
    8.6992    3.3390    0.0000 C   0  0
    4.7516    2.9131    0.0000 C   0  0
    4.3072    4.3466    0.0000 O   0  0
    2.8445    4.6792    0.0000 C   0  0
    3.7306    1.8141    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 11  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 24  1  0
M  END
> <name>
CCI_2022

> <id>
29362

> <plate>
HYCPK24640

> <well>
K5

> <supplier_cmpd_name>
SB756050

> <ctcr_id>
13565

> <supplier_cmpd_id>
HY-102016

> <smiles>
O=S(=O)(N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CCC1)c1ccc(OC)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GPBAR1}

> <broad_moa>
{"G protein-coupled receptor agonist"}

> <synonyms>
{B75605,447410-57-3,447410573,SB-756050,SB756050,"1,4-bis((3,4-dimethoxyphenyl)sulfonyl)-1,4-diazepane","1,4bis((3,4dimethoxyphenyl)sulfonyl)1,4diazepane",ChemDiv1_023869,ChemDiv1023869,ChemDiv1-02386
9,"ChemDiv1 023869",Oprea1_447981,Oprea1447981,Oprea1-447981,"Oprea1 447981",SCHEMBL4174350,CHEMBL4303545,HMS654M21,BCP32623,ZINC1444052,s6741,STK354135,AKOS002288258,CS-6960,CS6960,MCULE-6040550004,M
CULE6040550004,AC-33169,AC33169,HY-10,HY10,T4352}

> <pdid>
PD062178

> <targets>
{TGR5,GPCR19}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{1520267}

$$$$
CCI_2022
  SciTegic11012413012D

 43 45  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9887    2.9364    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   12.8952   -1.1315    0.0000 C   0  0
   11.5961   -0.3815    0.0000 C   0  0
   11.5961    1.1185    0.0000 C   0  0
   10.2971    1.8685    0.0000 C   0  0
    8.9981    1.1185    0.0000 C   0  0
    8.9981   -0.3815    0.0000 C   0  0
   10.2971   -1.1315    0.0000 C   0  0
    7.6983    1.8689    0.0000 S   0  0
    6.3995    1.1185    0.0000 O   0  0
    7.6973    3.3689    0.0000 O   0  0
    6.3989    2.6183    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  1  0
 40 42  2  0
 40 43  2  0
M  END
> <name>
CCI_2022

> <id>
29363

> <plate>
HYCPK24644

> <well>
M14

> <supplier_cmpd_name>
Sorafenib (Tosylate)

> <ctcr_id>
2895

> <supplier_cmpd_id>
HY-10201A

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1.Cc4ccc(cc4)[S](O)(=O)=O

> <pd_targets>
{EPHA6,RAF1,MKNK2,EPHA5,FLT4,FLT3,MAPK12,HTR7,BRAF,CSF1R,CDK17,CDK14,AURKA,AXL,CAMK2B,RET,FGR,MAP2K5,ARAF,KDR,CDK8,KIT,MAPK14,FRK,EPHA8,ABL2,EPHA4,SLK,FGFR1,RIPK2,NTRK1,STK36,LCK,MAPK13,STK33,TNNI3K,D
DR2,LYN,AURKC,TAOK3,PDGFRB,MYLK3,ABL1,STK10,CLK1,TTK,MAPK15,CIT,TEK,HTR6,CDK7,SRMS,MINK1,KMT2A,MEN1,FGFR2,EPHA2,FGFR3,TAOK1,CDK19,DDR1,EPHB4,FLT1,MYLK2,CDK2,HIPK2,MAPK11,EPHA7,MAP4K5,LIMK1,MAPK9,HIPK4
,EPHA3,MKNK1,SRPK1,TNK1,AURKB,CDKL2,CDKL3,HIPK1,CCNC,MAPK1,EGFR,TGFBR2,HTR2B,CDK5,MAP3K20,MAP4K4,PDGFRA,TIE1,RPS6KA6,FYN,EPHB1,EPHB2,NTRK2,TNIK,NTRK3,MUSK,HIPK3,EPHA1,IRAK1,RORC,MERTK,EPHB6,NLK,MAPK3,
DYRK3,CDK3,NTSR1,RPS6KB1,PLK2,MAP3K7,LIMK2,HCK,HTR2C,CDK15,HTR2A,EPHX2,PLK4,MAP4K1,CDPK1,HTR5A,MYO3B,ABCB11,CSNK1A1,MAP3K19,MET,TAOK2,CSK,JAK3,BLK,RIPK1,CCNA2,HTR1A,SRC,GSK3B,INSR,CA7,CYP19A1,MAP2K1,R
IPK3,PAX8,LMP1,MC4R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor",Protease,"Primary ac
tive transporter",Lyase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Serine prote
ase","ATP-binding cassette","Cytochrome P450 family 19","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Other protein
 kinase group","STE protein kinase group","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","ABCB subfamily",
"CK1 protein kinase group","Cytochrome P450 family 19A","Tyrosine protein kinase Eph family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase VEGFR family"
,"Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase CDK family","Other protein kinase AUR family","Tyrosine protein kinase Axl family","
CAMK protein kinase CAMK2 family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","STE protein kinase ST
E20 family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Trk family","Other protein kinase ULK family","CAMK protein kinase unique family","TKL prote
in kinase MLK family","Tyrosine protein kinase DDR family","CAMK protein kinase MLCK family","CMGC protein kinase CLK family","Other protein kinase TTK family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Tie family","CMGC protein kinase DYRK family","TKL protein kinase LISK family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ack family","CMGC protein kinase CDKL family
","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","AGC protein kinase RSK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Nuclear hormone recepto
r subfamily 1 group F member 3","Neurotensin receptor","Other protein kinase PLK family","Serine protease S33 family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protei
n kinase Met family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Melanocor
tin receptor","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","STE protein kina
se SLK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE pr
otein kinase MSN subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase JNK su
bfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","Tyrosine prot
ein kinase SrcA","CMGC protein kinase nmo subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase p70 subfamily","Other protein kinase PLK2","TKL protein kinase TAK1 subfamily","STE prote
in kinase NinaC subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"ATP-binding cassette transporter family","Carbonic an
hydrases","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","STE: Homologs of ye
ast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Neurotensin receptors","ABCB subfamily","CK1: Casein kinase 1",CYP11,CYP1
7,CYP19,"CYP20 and CYP21 families","Melanocortin receptors","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP k
inases)","Cyclin-dependent kinase (CDK) family","Other protein kinases","CAMK2 family","STE7 family","STE20 family","CAMK-unique family","Myosin Light Chain Kinase (MLCK) family","CLK family","DMPK fa
mily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","SRPK family","Cyclin-dependent kinase-like (CDKL) family","RSK family","Casein kinase 1 (CK1) family","Glycogen sy
nthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","RAF family","MKN subfamily","p38 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","CDK8
 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Unc-51-like kinase (ULK) family","Mixed Lineage Kinase (MLK) family","TAO subfamily","TTK family","Erk7 subfamily","Oth
er DMPK family kinases","CDK7 subfamily","MSN subfamily","CDK1 subfamily","HIPK subfamily","KHS subfamily","LIM domain kinase (LISK) family","JNK subfamily","ERK subfamily","Receptor serine/threonine 
kinase (RSTK) family","CDK5 subfamily","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Dyrk2 subfamily","p70 subfamily","Polo-like kinase (PLK) family","NinaC
 subfamily","STE20 subfamily","GSK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 r
eceptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RT
Ks: Neurotrophin receptor/Trk family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","LIMK subfamily","Ack family","Type I RTKs
: ErbB (epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","MLK subfamily","Type IX RTKs: MuSK","TAK1 subfamily","Type X RTKs: HGF (hepatocyte growth factor) recepto
r family","Csk family","Janus kinase (JakA) family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Immune System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle",Metabolism,Hemostasis,"Nervous system development","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Transm
ission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Intracellular signaling by second messengers","Non-integrin 
membrane-ECM interactions","Signaling by Rho GTPases","Signaling by Non-Receptor Tyrosine Kinases","Cellular responses to stress",Mitotic,"Metabolism of lipids","Signaling by GPCR","ECM proteoglycans"
,"Cell surface interactions at the vascular wall","Signaling by WNT","MTOR signalling","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Biological oxidations","Axon guid
ance","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by Insulin receptor","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynapt
ic signal transmission","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by KIT in disease","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","HIV Infection","Neutrophil degranulation","RHO GTPase Effectors","Signaling by PTK6","Cellular Senescence","M Phase","Regulation of lipid metabolism by PPARalpha","Signaling by FGFR","GPCR downs
tream signalling","Signaling by TGF-beta Receptor Complex in Cancer","GPCR ligand binding","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","mTORC1-mediated signalling","Biosyn
thesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Metabolism of steroids","Signaling by WNT in cancer","Signaling by Interleukins","SARS-CoV Infections","Phase I - Functio
nalization of compounds","EPH-Ephrin signaling","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Leishmania parasite grow
th and survival","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","RET signaling","Signaling by 
RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","Signaling by ROBO receptors","Signaling by
 FGFR1 in disease","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Parasite infection","RHO GTPases activate CIT","HIV Life Cycle","PTK6 Down-Regulation","Oxidative S
tress Induced Senescence","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","PPARA activates gene expression","Semaphorin interactions","Signaling by FGF
R4","G alpha (q) signalling events","Loss of Function of SMAD2/3 in Cancer","Class A/1 (Rhodopsin-like receptors)","Drug resistance of PDGFR mutants","Signaling by NTRK3 (TRKC)","Transcriptional regul
ation by RUNX3","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Biosynthesis of DHA-derived SPMs","G2/M Transition","Bile acid and bile salt metabolism","Signaling by AMER1 mutants","Interleukin
-2 family signaling","Transcriptional regulation by RUNX1","SARS-CoV-1 Infection","Cytochrome P450 - arranged by substrate type","EPHA-mediated growth cone collapse","Negative regulation of MAPK pathw
ay","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activ
ity","Post NMDA receptor activation events","Signalling to ERK5","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","D
asatinib-resistant KIT mutants","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Role of ABL in ROBO-SLIT signaling","FGFR1 mutant receptor activation","The ro
le of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","S
ignaling by FGFR3 point mutants in cancer","Mitotic Anaphase","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Negative regulation of FGFR4 signaling","Gastrin-CREB signalling pathw
ay via PKC and MAPK","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Amine ligand-binding receptors","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Activated NTRK3 signals throu
gh PI3K","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Centrosome maturation","Synthesis of bile 
acids and bile salts","Truncations of AMER1 destabilize the destruction complex","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","SARS-CoV-1 Genome Replic
ation and Transcription","Endogenous sterols","Negative feedback regulation of MAPK pathway","PI3K Cascade","Signalling to RAS","ADORA2B mediated anti-inflammatory cytokines production","Prolonged ERK
 activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","MAP kinas
e activation","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Transcrip
tion of the HIV genome","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Sema4D induced cell mig
ration and growth-cone collapse","Spry regulation of FGF signaling","EGFR Transactivation by Gastrin","Serotonin receptors","Nef and signal transduction","NGF-independant TRKA activation","CD163 media
ting an anti-inflammatory response","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","p38MAPK events","ARMS-mediated activation","Ras activation upon 
Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation
","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","RSK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes
","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongatio
n complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRAF,DDR2,FGFR1,FLT1,FLT3,FLT4,KDR,KIT,PDGFRB,RAF1,RET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"Sorafenib tosylate",475207-59-1,475207591,Nexavar,"Sorafenib (Tosylate)","Sorafenib tosylate (USAN)",UNII-5T62Q3B36J,UNII5T62Q3B36J,"475207-59-1 (tosylate)","475207591 (tosylate)","BAY 54-9085","BAY
 549085",CHEBI:50928,5T62Q3B36J,MFCD08235032,"Sorafenib (Nexavar)",Nexavar(R),DSSTox_CID_27817,DSSToxCID27817,DSSTox-CID-27817,"DSSTox CID 27817",D,T0093,S1040,"Sorafenib Tosylate"}

> <pdid>
PD003493

> <targets>
{B-Raf,VEGFR,Raf,PDGFR,Apoptosis,Autophagy,Ferroptosis,FLT3}

> <classes>
{MAPK,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{406563,25058195}

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2997    3.7504    0.0000 N   0  0
    1.3021    5.2504    0.0000 C   0  0
    2.6024    5.9984    0.0000 C   0  0
    3.9002    5.2463    0.0000 N   0  0
    3.8978    3.7463    0.0000 C   0  0
    2.5976    2.9984    0.0000 C   0  0
    5.2027    5.9920    0.0000 C   0  0
    5.2077    7.4920    0.0000 O   0  0
    6.5002    5.2377    0.0000 N   0  0
    7.8027    5.9834    0.0000 C   0  0
    9.1006    5.2313    0.0000 C   0  0
   10.4008    5.9793    0.0000 C   0  0
   10.4032    7.4793    0.0000 C   0  0
   11.7026    8.2303    0.0000 O   0  0
   11.7029    9.7311    0.0000 C   0  0
   13.0016   10.4817    0.0000 C   0  0
   10.4038   10.4809    0.0000 C   0  0
    9.1054    8.2313    0.0000 C   0  0
    7.8051    7.4834    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 41 32  1  0
M  END
> <name>
CCI_2022

> <id>
29364

> <plate>
HYCPK24639

> <well>
C6

> <supplier_cmpd_name>
Tandutinib

> <ctcr_id>
4148

> <supplier_cmpd_id>
HY-10202

> <smiles>
COc1cc2c(cc1OCCCN3CCCCC3)ncnc2N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5

> <pd_targets>
{EGFR,CDK16,CLK1,NTRK1,PDGFRA,AURKC,PDGFRB,KIT,FLT3,ACVR1,STK10,HIPK4,PLK4,SRC,IRAK1,EPHB6,IRAK3,GAK,CDK7,KDR,SLK,CLK3,MERTK,MAP4K5,FLT4,FLT1,DDR1,AURKB,NTRK2,NTRK3,CLK4,CSF1R,LCK,DDR2,MAP2K5,CDKL2,AX
L,FGFR1,FGFR2,FGFR3,FGFR4,CLK2,MAP3K19,ITK,PDGFD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Other protein kinase group","TKL protein kinase group","STE protein kinase group","Tyrosin
e protein kinase EGFR family","CMGC protein kinase CDK family","CMGC protein kinase CLK family","Tyrosine protein kinase Trk family","Tyrosine protein kinase PDGFR family","Other protein kinase AUR fa
mily","TKL protein kinase STKR family","STE protein kinase STE20 family","CMGC protein kinase DYRK family","Other protein kinase PLK family","Tyrosine protein kinase Src family","TKL protein kinase IR
AK family","Other protein kinase NAK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase DDR family","STE protein kinase STE7 family","CMGC pro
tein kinase CDKL family","Tyrosine protein kinase FGFR family","STE protein kinase STE11 family","Tyrosine protein kinase Tec family","CMGC protein kinase TAIRE subfamily","TKL protein kinase STKR1","
STE protein kinase SLK subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","CLK family","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated ki
nase (DYRK) family","STE7 family","Cyclin-dependent kinase-like (CDKL) family","Receptor tyrosine kinases (RTKs)","TAIRE subfamily","Aurora kinase (Aur) family","Receptor serine/threonine kinase (RSTK
) family","SLK subfamily","HIPK subfamily","Polo-like kinase (PLK) family","Non-receptor tyrosine kinases (nRTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","Numb-associated kinase (NAK
) family","CDK7 subfamily","KHS subfamily","STE20 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Type I receptor serine/threonine kinases","Src family","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","
Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Tec family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Cell Cycle","Developmental Biology","Vesicle-mediated transport",Hemostasis,"Extracellular matrix organization","Gene expression (Transcription)","Signa
ling by GPCR","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","Innate Immune 
System",Mitotic,"Nervous system development","Membrane Trafficking","Infectious disease","Cell surface interactions at the vascular wall","Non-integrin membrane-ECM interactions","RNA Polymerase II Tr
anscription","Adaptive Immune System","GPCR downstream signalling","Signaling by NTRKs","Signaling by PDGFR in disease","PIP3 activates AKT signaling","Signaling by KIT in disease","Signaling by Insul
in receptor","Neutrophil degranulation","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Axon guidance","trans-Golgi Network Vesicle Budding","HIV Infection","Signaling by VEGF","M Phase","Gene
ric Transcription Pathway","TCR signaling","Signaling by PDGF","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT netwo
rk","Drug resistance of KIT mutants","Insulin receptor signalling cascade","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","EPH-Ephrin signaling","Toll Like Receptor 2 (TLR2) Cascade","Golgi A
ssociated Vesicle Biogenesis","HIV Life Cycle","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Mitotic Metaphase and Anaphase","Signaling by NTRK3 (TRKC)","Transcriptional Regulation by VE
NTX","Host Interactions of HIV factors","Generation of second messenger molecules","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","Imatinib-resistant PDGFR mutants",PI5P,"PP2A
 and IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants","IRS-mediated signalling","Centrosome maturation","MyD88 cascade initiated on plasma membrane","EPHB-mediated forward signaling
","Toll Like Receptor TLR6:TLR2 Cascade","Late Phase of HIV Life Cycle","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Mitotic Anaphase","Activation of TR
KA receptors","Activated NTRK3 signals through PI3K","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERK5","EGFR Transactivation by Gastrin","Prolonged ERK activation ev
ents","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centrosome","Signalling to RAS","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma m
embrane","Transcription of the HIV genome","Separation of Sister Chromatids","NGF-independant TRKA activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin ad
apters","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes","p38MAPK events","activated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Nef Mediated CD4 Down-regulatio
n","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,FLT3,KIT,PDGFD,PDGFRB}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{Tandutinib,387867-13-2,387867132,MLN-518,MLN518,CT53518,"Tandutinib (MLN518)","MLN 518","CT 53518",UNII-E1IO3ICJ9A,UNIIE1IO3ICJ9A,CT-53518,E1IO3ICJ9A,CHEMBL124660,CHEBI:90237,MLN-0518,MLN0518,MFCD099
54147,NCGC00241097-01,NCGC0024109701,D06005,DSSTox_CID_28873,DSSToxCID28873,DSSTox-CID-28873,"DSSTox CID 28873",DSSTox_RID_83142,DSSToxRID83142,DSSTox-RID-83142,"DSSTox RID 83142",DSST,T1667,S1043,tan
dutinib,TANDUTINIB}

> <pdid>
PD003630

> <targets>
{FLT-3,KIT,PDGFR,FLT3,Apoptosis,c-Kit}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{3038522}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -4.1271   -5.4909    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 13 22  1  0
 22 10  1  0
 22 23  2  0
 23  2  1  0
M  END
> <name>
CCI_2022

> <id>
29365

> <plate>
HYCPK24640

> <well>
K21

> <supplier_cmpd_name>
A2A receptor antagonist 1

> <ctcr_id>
15209

> <supplier_cmpd_id>
HY-102024

> <smiles>
Nc1nc(c2occc2)c3cnn(Cc4ccccc4F)c3n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CPI-444 analog",HY-102024,"A2A receptor antagonist 1","A2A receptor antagonist 1"}

> <pdid>
PD088280

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   15.4807    0.0101    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
    1.2997    3.7504    0.0000 N   0  0
    2.6000    3.0025    0.0000 C   0  0
    3.8978    3.7546    0.0000 C   0  0
    3.8954    5.2546    0.0000 N   0  0
    2.5952    6.0025    0.0000 C   0  0
    1.2974    5.2504    0.0000 C   0  0
    5.1925    6.0098    0.0000 C   0  0
    6.4940    5.2641    0.0000 O   0  0
    5.1879    7.5106    0.0000 N   0  0
    6.4849    8.2657    0.0000 C   0  0
    6.4826    9.7658    0.0000 C   0  0
    7.7804   10.5179    0.0000 C   0  0
    9.0807    9.7700    0.0000 C   0  0
   10.3808   10.5198    0.0000 O   0  0
   11.6806    9.7697    0.0000 C   0  0
   12.9800   10.5191    0.0000 C   0  0
   11.6805    8.2697    0.0000 C   0  0
    9.0831    8.2700    0.0000 C   0  0
    7.7853    7.5179    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 36 41  1  0
 41 42  2  0
 42 33  1  0
M  END
> <name>
CCI_2022

> <id>
29366

> <plate>
HYCPK24639

> <well>
G14

> <supplier_cmpd_name>
Tandutinib (hydrochloride)

> <ctcr_id>
16069

> <supplier_cmpd_id>
HY-10202A

> <smiles>
Cl.COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MLN518 (hydrochloride)","CT53518 (hydrochloride)",HY-10202A,"Tandutinib (hydrochloride)","Tandutinib (hydrochloride)"}

> <pdid>
PD003630

> <targets>
{FLT-3,Apoptosis,c-Kit,FLT3,PDGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    2.5868   -5.9998    0.0000 S   0  0
    2.5814   -7.4998    0.0000 O   0  0
    1.2903   -5.2455    0.0000 O   0  0
    1.2852   -6.7453    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 C   0  0
   -5.1981   -1.5046    0.0000 N   0  0
   -6.4998   -0.7591    0.0000 C   0  0
   -7.7962   -1.5136    0.0000 C   0  0
   -7.7910   -3.0136    0.0000 C   0  0
   -6.4894   -3.7591    0.0000 C   0  0
   -5.1929   -3.0046    0.0000 C   0  0
   -9.0881   -3.7685    0.0000 C   0  0
   -9.0825   -5.2685    0.0000 C   0  0
  -10.3842   -4.5236    0.0000 C   0  0
  -10.3902   -3.0239    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 F   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 19 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 14  1  0
 35 18  1  0
 16 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
29367

> <plate>
HYCPK24643

> <well>
N20

> <supplier_cmpd_name>
Linperlisib

> <ctcr_id>
15601

> <supplier_cmpd_id>
HY-102031

> <smiles>
COc1ncc(cc1NS(=O)(=O)C)c2nc(nc3c(CN4CCC(CC4)C(C)(C)O)cc(F)cc23)N5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YY-20394,HY-102031,Linperlisib,Linperlisib}

> <pdid>
PD102679

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
   12.7125    1.8763    0.0000 C   0  0
   11.2817    1.4262    0.0000 C   0  0
   10.9549   -0.0387    0.0000 O   0  0
    9.5233   -0.4890    0.0000 C   0  0
    8.4201    0.5273    0.0000 C   0  0
    6.9883    0.0802    0.0000 C   0  0
    5.8825    1.0950    0.0000 C   0  0
    4.4565    0.6474    0.0000 N   0  0
    3.1015    1.3400    0.0000 C   0  0
    2.4240    0.0000    0.0000 C   0  0
    3.7640   -0.6775    0.0000 C   0  0
    1.2045    0.8582    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.4517   -1.4303    0.0000 N   0  0
    1.9573   -1.4303    0.0000 O   0  0
   -1.4232    0.4763    0.0000 N   0  0
   -2.6133   -0.4287    0.0000 C   0  0
   -3.9962    0.1522    0.0000 C   0  0
   -4.1846    1.6404    0.0000 C   0  0
   -2.9900    2.5476    0.0000 C   0  0
   -1.6071    1.9666    0.0000 C   0  0
   -5.5671    2.2245    0.0000 C   0  0
   -5.7533    3.7129    0.0000 O   0  0
   -6.7632    1.3194    0.0000 O   0  0
    6.6597   -1.3834    0.0000 C   0  0
    7.7629   -2.3998    0.0000 C   0  0
    7.4310   -3.8635    0.0000 O   0  0
    5.9978   -4.3089    0.0000 C   0  0
    5.6662   -5.7717    0.0000 C   0  0
    9.1947   -1.9526    0.0000 C   0  0
   10.2984   -2.9695    0.0000 C   0  0
    9.9722   -4.4336    0.0000 C   0  0
   11.0769   -5.4483    0.0000 C   0  0
   12.5080   -4.9988    0.0000 C   0  0
   13.6128   -6.0134    0.0000 F   0  0
   12.8343   -3.5347    0.0000 C   0  0
   11.7295   -2.5201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  2  0
 30  4  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 31  1  0
M  END
> <name>
CCI_2022

> <id>
29368

> <plate>
HYCPK24636

> <well>
J8

> <supplier_cmpd_name>
SSTR5 antagonist 1

> <ctcr_id>
14557

> <supplier_cmpd_id>
HY-102037

> <smiles>
CCOc1cc(CN2CC3(C2)CC(=NO3)N4CCC(CC4)C(=O)O)cc(OCC)c1c5ccc(F)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-102037,"SSTR5 antagonist 1","SSTR5 antagonist 1"}

> <pdid>
PD126327

> <targets>
{Somatostatin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    8.6552    9.4120    0.0000 F   0  0
    8.3576    7.9418    0.0000 C   0  0
    6.9355    7.4648    0.0000 F   0  0
    7.2333    8.9348    0.0000 F   0  0
    9.4820    6.9477    0.0000 O   0  0
    9.1843    5.4767    0.0000 C   0  0
   10.3067    4.4816    0.0000 C   0  0
   10.0061    3.0121    0.0000 C   0  0
    8.5831    2.5375    0.0000 C   0  0
    8.2794    1.0677    0.0000 N   0  0
    6.8550    0.5950    0.0000 C   0  0
    5.7343    1.5920    0.0000 O   0  0
    6.5517   -0.8722    0.0000 C   0  0
    7.5554   -1.9869    0.0000 S   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.4607    3.5327    0.0000 C   0  0
    7.7613    5.0023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
CCI_2022

> <id>
29369

> <plate>
HYCPK24639

> <well>
M4

> <supplier_cmpd_name>
OSI-930

> <ctcr_id>
6873

> <supplier_cmpd_id>
HY-10204

> <smiles>
FC(F)(F)Oc1ccc(NC(=O)c2sccc2NCc3ccnc4ccccc34)cc1

> <pd_targets>
{KIT,CYP3A4,RAF1,KDR,LCK,CSF1R,FLT1,FLT4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","TK protein kinase group","Cytochrome P450 family 3A","TKL protein kinase group","Tyrosine protein kinase PDGFR family","Cy
tochrome P450 3A4","TKL protein kinase RAF family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP3 family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Receptor tyrosine kinases (RTKs)","RAF family","Non-recep
tor tyrosine kinases (nRTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","MAPK family signa
ling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Signaling by KIT in disease","Biosynthesis of specialized proresolving mediators (SPMs)"
,"MAPK1/MAPK3 signaling","Signaling by VEGF","HIV Infection","Generic Transcription Pathway","Drug resistance of KIT mutants","Biosynthesis of DHA-derived SPMs","RAF/MAP kinase cascade","VEGFA-VEGFR2 
Pathway","Host Interactions of HIV factors","Transcriptional Regulation by VENTX","VEGF ligand-receptor interactions","Dasatinib-resistant KIT mutants","Biosynthesis of maresins","Negative regulation 
of MAPK pathway","VEGFR2 mediated cell proliferation","The role of Nef in HIV-1 replication and disease pathogenesis","VEGF binds to VEGFR leading to receptor dimerization","Biosynthesis of maresin-li
ke SPMs","Negative feedback regulation of MAPK pathway","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{FLT1,KDR,KIT}

> <broad_moa>
{"KIT inhibitor","VEGFR inhibitor"}

> <synonyms>
{SI93,G1PEG5Q9Y2,CHEMBL1614710,C22H16F3N3O2S,cc-339,cc339,MLS006010277,SCHEMBL633719,GTPL9383,CHEBI:91433,DTXSID60993606,HMS3295O11,HMS3654H03,AOB87749,BCP02118,EX-A2118,EXA2118,ZINC3962535,BDBM503568
77,NSC766887,NSC800811,s1220,AKOS026750567,BCP9001037,CCG-264867,CCG264867,CS,T2624,S1220,"OSI 930",OSI-930}

> <pdid>
PD003487

> <targets>
{"c-Kit | VEGFR-PDGFR",CSF-1R,VEGFR,c-Kit,Apoptosis,c-Fms}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9868037}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
    7.3442    3.9074    0.0000 C   0  0
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    8.0897    5.2090    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
  3 19  1  0
M  END
> <name>
CCI_2022

> <id>
29370

> <plate>
HYCPK24640

> <well>
M10

> <supplier_cmpd_name>
Hispidol

> <ctcr_id>
11984

> <supplier_cmpd_id>
HY-102040

> <smiles>
c1cc(ccc1/C=C\1/C(=O)c2c(O1)cc(cc2)O)O

> <pd_targets>
{MAOA,MAOB,ADORA1,TYR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Adenosine receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","GPCR ligand binding","Melanin bios
ynthesis","Amine Oxidase reactions","Class A/1 (Rhodopsin-like receptors)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Nucleotide-like (purinergic) receptors","Adenosin
e P1 receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Hispidol,5786-54-9,5786549,UNII-CS1235I0WT,UNIICS1235I0WT,"(Z)-4',6-Dihydroxyaurone","(Z)4',6Dihydroxyaurone",CHEBI:5731,CHEMBL426110,CS1235I0WT,NSC356828,(2Z)-6-hydroxy-2-((4-hydroxyphenyl)methylide
ne)-1-benzofuran-3-one,(2Z)6hydroxy2((4hydroxyphenyl)methylidene)1benzofuran3one,"3(2H)-Benzofuranone, 6-hydroxy-2-((4-hydroxyphenyl)methylene)-, (2Z)-","3(2H)Benzofuranone, 6hydroxy2((4hydroxyphenyl)
methylene), (2Z)",T4319}

> <pdid>
PD087518

> <targets>
{TNF-¦Á,TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5281254}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.5643    9.7233    0.0000 N   0  0
   -2.0720    9.8749    0.0000 C   0  0
   -1.4666    8.5025    0.0000 C   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 N   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18 10  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
29371

> <plate>
HYCPK24645

> <well>
K22

> <supplier_cmpd_name>
STAT5-IN-2

> <ctcr_id>
15824

> <supplier_cmpd_id>
HY-102048

> <smiles>
CC1(C)CCN(CCOc2ccc3[nH]ccc3c2)c4ccc(cc14)c5cccnc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-102048,STAT5-IN-2,STAT5-IN-2}

> <pdid>
PD156756

> <targets>
{Apoptosis,STAT}

> <classes>
{Apoptosis,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    7.7931   -3.0140    0.0000 S   0  0
    6.4915   -3.7597    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    7.7840   -6.0157    0.0000 C   0  0
    7.7795   -7.5165    0.0000 C   0  0
    9.0747   -8.2731    0.0000 C   0  0
    9.0672   -9.7731    0.0000 C   0  0
    7.7644  -10.5165    0.0000 C   0  0
    7.4455  -11.9814    0.0000 O   0  0
    5.9530  -12.1307    0.0000 C   0  0
    5.3498  -10.7573    0.0000 O   0  0
    6.4691   -9.7600    0.0000 C   0  0
    6.4767   -8.2600    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 13  5  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 24  1  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29372

> <plate>
HYCPK24639

> <well>
I4

> <supplier_cmpd_name>
Amuvatinib

> <ctcr_id>
532

> <supplier_cmpd_id>
HY-10206

> <smiles>
S=C(NCc1ccc2OCOc2c1)N3CCN(CC3)c4ncnc5c4oc6ccccc56

> <pd_targets>
{KIT,FLT3,PDGFRA,MET,RET,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growth
 factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Nervous system devel
opment","Intracellular signaling by second messengers","Signaling by KIT in disease","Signaling by Insulin receptor","Signaling by PDGFR in disease","Axon guidance","PIP3 activates AKT signaling","Dru
g resistance of KIT mutants","Insulin receptor signalling cascade","Drug resistance of PDGFR mutants","Semaphorin interactions","Negative regulation of the PI3K/AKT network","Dasatinib-resistant KIT m
utants","IRS-mediated signalling","Imatinib-resistant PDGFR mutants","Sema4D in semaphorin signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","PI3K Cascade","Sema4D mediated inhibition of cel
l attachment and migration"}

> <broad_targets>
{KIT,MET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAD51 inhibitor","RET tyrosine kinase inhibitor"}

> <synonyms>
{"MUVATINIB (MP470",Amuvatinib,850879-09-3,850879093,MP-470,MP470,"Amuvatinib (MP-470)","Amuvatinib (MP470)","MP 470",HPK56,"HPK 56",UNII-SO9S6QZB4R,UNIISO9S6QZB4R,"Amuvatinib (MP-470, HPK 56)","Amuva
tinib (MP470, HPK 56)",SO9S6QZB4R,HPK-56,"Amuvatinib (USAN:INN)",Amuvatinib(MP470),PubChem22479,"Amuvatinib (USAN/INN)",SCHEMBL9,T2516,S1244}

> <pdid>
PD011043

> <targets>
{"c-Kit | VEGFR-PDGFR",c-Met,Flt,c-Kit,FLT3,c-RET,PDGFR,Apoptosis,c-Met/HGFR,RAD51,RET}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Cell Cycle/DNA Damage,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11282283}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 O   0  0
    6.4990   -0.7409    0.0000 S   0  0
    5.1988    0.0070    0.0000 O   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8034   -2.9887    0.0000 C   0  0
    9.1040   -3.7360    0.0000 C   0  0
   10.4015   -2.9833    0.0000 C   0  0
   10.3984   -1.4833    0.0000 C   0  0
    9.0978   -0.7360    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
29373

> <plate>
HYCPK24642

> <well>
A20

> <supplier_cmpd_name>
WM-8014

> <ctcr_id>
13494

> <supplier_cmpd_id>
HY-102060

> <smiles>
O=S(=O)(NNC(=O)c1cc(cc(C)c1F)c2ccccc2)c3ccccc3

> <pd_targets>
{KAT6A,KAT6B}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.3.1.48 Histone acetyltransferases (HATs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Chromatin organization","RNA Polymerase II Transcription","Chromatin modifying enzymes","Generic Transcription Pathway","HATs acetylate histones","Transcriptional R
egulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OZIN,MOZ-IN-3,MOZIN3,WM-8014,WM8014,2055397-18-5,2055397185,CHEMBL4455897,"4-fluoro-5-methyl-N'-(phenylsulfonyl)(1,1'-biphenyl)-3-carbohydrazide","4fluoro5methylN'(phenylsulfonyl)(1,1'biphenyl)3carbo
hydrazide","WM 8014",SCHEMBL20233020,BCP29114,EX-A3385,EXA3385,BDBM50518832,MFCD31630714,s6655,BS-16426,BS16426,SY273942,HY-102060,HY102060,CS-0022886,CS0022886,N'-(benz,N'(benz,T4362}

> <pdid>
PD087022

> <targets>
{MOZ,Histone Acetyltransferase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{133053564}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    7.6994    4.5206    0.0000 C   0  0
    6.1994    4.5163    0.0000 N   0  0
    5.3212    3.3003    0.0000 N   0  0
    3.8941    3.7597    0.0000 C   0  0
    2.5972    3.0060    0.0000 C   0  0
    1.2961    3.7523    0.0000 C   0  0
    1.2918    5.2523    0.0000 C   0  0
    2.5887    6.0060    0.0000 C   0  0
    3.8898    5.2597    0.0000 C   0  0
    5.3143    5.7273    0.0000 C   0  0
    5.7736    7.1552    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -0.0014    1.5008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -5.1592   -3.0180    0.0000 C   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -3.8861    0.7409    0.0000 C   0  0
   -2.5708   -1.5004    0.0000 S   0  0
   -1.2773   -0.7410    0.0000 N   0  0
   -2.5595   -3.0004    0.0000 O   0  0
   -1.2663   -2.2408    0.0000 O   0  0
   -2.6005    2.9949    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
 18 31  2  0
 31 14  1  0
M  END
> <name>
CCI_2022

> <id>
29374

> <plate>
HYCPK24639

> <well>
L20

> <supplier_cmpd_name>
Pazopanib

> <ctcr_id>
2306

> <supplier_cmpd_id>
HY-10208

> <smiles>
Cn1nc2cc(ccc2c1C)N(C)c3ccnc(Nc4ccc(C)c(c4)[S](N)(=O)=O)n3

> <pd_targets>
{RET,ABL1,ABL2,JAK3,MAPK10,DDR2,LCK,EIF2AK2,PTK6,RAF1,MAP4K2,FGR,FYN,MYLK2,ROS1,STK36,PLK4,MAP2K4,EPHB6,FGFR3,MAP3K11,TXK,LIMK1,MAP3K10,CAMK1G,LIMK2,STK10,KIT,FLT4,FGFR1,FLT1,CDK16,PDGFRB,FRK,TNIK,MAP
K8,NEK2,DDR1,TGFBR2,KDR,MAP4K1,MAP4K3,BMP2K,MAP2K6,CDK11A,MAP3K9,LYN,FLT3,PI4KB,RIPK1,BLK,AURKC,SIK1,TIE1,ACHE,IGF1R,JAK2,GAK,RIOK2,ALK,FER,FGFR2,RIPK2,BRAF,CAMK1,NLK,TTK,PDGFRA,AAK1,ACVR2B,FGFR4,YES1
,MAP3K2,SYK,PTK2,EGFR,CSF1R,CDPK1,MERTK,STK16,MAP4K4,MAP4K5,CDK11B,PIP5K1C,PIP4K2C,MAP3K19,IRAK3,MET,BMPR1B,CDK7,TNK1,TAOK3,TAOK2,MAPK9,FES,HCK,TAOK1,LTK,IRAK1,TYK2,AURKA,TEK,MARK3,AURKB,MAP3K1,MAP2K5
,SRC,SRMS,SIK2,SLK,TNK2,NEK5,ABCB11,ABCC4,ITK,FGF1,SH2B3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Secreted protein",Kinase,Transferase,Hydrolase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","CMGC protein 
kinase group","Other protein kinase group","TKL protein kinase group","STE protein kinase group","CAMK protein kinase group","Atypical protein kinase group","ABCB subfamily","ABCC subfamily","Tyrosine
 protein kinase Ret family","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase S
rc family","Other protein kinase PEK family","TKL protein kinase RAF family","STE protein kinase STE20 family","CAMK protein kinase MLCK family","Tyrosine protein kinase Sev family","Other protein kin
ase ULK family","Other protein kinase PLK family","STE protein kinase STE7 family","Tyrosine protein kinase FGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Tec family","TKL prote
in kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other protein kinase NEK famil
y","TKL protein kinase STKR family","Other protein kinase NAK family","TKL protein kinase RIPK family","Other protein kinase AUR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase I
nsR family","Atypical protein kinase RIO family","Tyrosine protein kinase Fer family","Other protein kinase TTK family","STE protein kinase STE11 family","Tyrosine protein kinase Syk family","Tyrosine
 protein kinase Fak family","Tyrosine protein kinase Axl family","TKL protein kinase IRAK family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Alk
 family","CMGC protein kinase JNK subfamily","Other protein kinase PKR","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","TKL protein kinase MLK subfamily","TKL protein kinase LIMK su
bfamily","STE protein kinase SLK subfamily","CMGC protein kinase TAIRE subfamily","STE protein kinase MSN subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase PITSLRE subfamily",
"CAMK protein kinase QIK subfamily","Atypical protein kinase RIO2 subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","STE protein kinase MEKK2","CMGC protein kin
ase CDK7 subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MARK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Acetylcholine turnover","ATP-binding cassette transporter family","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases",Atypical,"ABCB subfamily","ABCC subfamily
","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","Myosin Light Chain Kinase (MLCK) family","STE7 family","CA
MK1 family","Cyclin-dependent kinase (CDK) family","1-phosphatidylinositol 4-kinase family","CAMK-like (CAMKL) family","RIO family","STE11 family","Type I PIP kinases (1-phosphatidylinositol-4-phospha
te 5-kinase family)","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","PEK family",
"RAF family","KHS subfamily","Unc-51-like kinase (ULK) family","Polo-like kinase (PLK) family","Mixed Lineage Kinase (MLK) family","LIM domain kinase (LISK) family","SLK subfamily","TAIRE subfamily","
MSN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor serine/threonine kinase (RSTK) family","Numb-associated kinase (NAK) family","PITSLRE subfamily","Receptor intera
cting protein kinase (RIPK) family","Aurora kinase (Aur) family","QIK subfamily","RIO2 subfamily","nmo subfamily","TTK family","NAK family","STE20 subfamily","Interleukin-1 receptor-associated kinase 
(IRAK) family","CDK7 subfamily","TAO subfamily","MARK subfamily","Type XIV RTKs: RET","Abl family","Janus kinase (JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Other PEK 
family kinases","Type XVII RTKs: ROS receptors","Type XIII RTKs: Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","Tec family","LIMK subfamily","Ty
pe III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II receptor serine/threonine kinases","Type XII RTKs: TIE family of 
angiopoietin receptors","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fer family","Syk family","Fak family","Type XI RTKs: TAM (TYRO3-","AXL
- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I receptor serine/threonine kinases","Ack family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Immune System","Extracellular matrix organization","Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Gene expression (Transcription)",Metab
olism,"Circadian Clock","Vesicle-mediated transport","Metabolism of RNA","Neuronal System",Hemostasis,"Nervous system development","Infectious disease","Cytokine Signaling in Immune system","Innate Im
mune System","Non-integrin membrane-ECM interactions",Mitotic,"MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor
 Tyrosine Kinases","Intracellular signaling by second messengers","Cellular responses to stress","RNA Polymerase II Transcription","Metabolism of lipids","Membrane Trafficking","rRNA processing","Tran
smission across Chemical Synapses","Signaling by WNT","Signaling by NODAL","Cell surface interactions at the vascular wall","Signaling by TGFB family members","Signaling by Non-Receptor Tyrosine Kinas
es","Platelet activation","signaling and aggregation","Adaptive Immune System","Axon guidance","Leishmania infection","Signaling by Interleukins","Toll-like Receptor Cascades","HIV Infection","Influen
za Infection","Mitotic G1 phase and G1/S transition","MAPK1/MAPK3 signaling","Mitotic G2-G2/M phases","Signaling by FGFR in disease","Oncogenic MAPK signaling","Fc epsilon receptor (FCERI) signaling",
"Neutrophil degranulation","Signaling by KIT in disease","Signaling by VEGF","PIP3 activates AKT signaling","Cellular Senescence","Regulation of mitotic cell cycle","Signaling by TGF-beta Receptor Com
plex in Cancer","Generic Transcription Pathway","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","trans-Golgi Network Vesic
le Budding","rRNA processing in the nucleus and cytosol","Signaling by SCF-KIT","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Beta-catenin independent WNT sig
naling","Signaling by PDGFR in disease","Clathrin-mediated endocytosis","Regulation of signaling by NODAL","Signaling by FGFR","Signaling by BMP","M Phase","Interferon Signaling","Signaling by PTK6","
Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","TCR signaling","FLT3 Signaling","RET signaling","Parasite infection","Signaling by ROBO receptors","Interleukin-2 family signali
ng","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","NS1 Mediated Effects on Host Pathways","G1 Phase","RAF/MAP kinase cascade","Leishmania parasite growth and survival","G2/M
 Transition","EPH-Ephrin signaling","Signaling by FGFR3 in disease","Signaling by RAS mutants","FCERI mediated Ca+2 mobilization","Semaphorin interactions","Drug resistance of KIT mutants","VEGF ligan
d-receptor interactions","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","PTEN Regulation","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle
 proteins","Loss of Function of SMAD2/3 in Cancer","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","PI Metabolism","Toll Like Receptor 4 (TLR4) Cascad
e","Transcriptional regulation by RUNX1","Glycerophospholipid biosynthesis","IGF1R signaling cascade","Golgi Associated Vesicle Biogenesis","Major pathway of rRNA processing in the nucleolus and cytos
ol","Signaling by FGFR2 in disease","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","Ca2+ pathway","Drug resistance of PDGFR mutants","Cargo recognition for clathrin
-mediated endocytosis","Signaling by FGFR4","Transcriptional Regulation by VENTX","Toll Like Receptor 2 (TLR2) Cascade","HIV Life Cycle","Mitotic Metaphase and Anaphase","Interferon alpha/beta signali
ng","PTK6 Down-Regulation","Bile acid and bile salt metabolism","Platelet degranulation","Generation of second messenger molecules","Negative regulation of FLT3","Leishmania phagocytosis","Role of ABL
 in ROBO-SLIT signaling","Interleukin-15 signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Inhibition of PKR","Cyclin D associate
d events in G1","Negative regulation of MAPK pathway","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","EPHB-mediated forward signaling","Signaling by FGFR3
 point mutants in cancer","Signaling downstream of RAS mutants","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant 
receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SMAD2/
3 Phosphorylation Motif Mutants in Cancer","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-mediated signalling","Synthesis of PIPs at the Golgi membrane","MyD88-independent TLR
4 cascade","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PC","IRS-related events triggered by IGF1R","FGFR2 mutant receptor activation","Signalling to ERKs","Post NM
DA receptor activation events","Imatinib-resistant PDGFR mutants","Downstream signaling of activated FGFR4","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Toll Like Receptor TLR6
:TLR2 Cascade","Late Phase of HIV Life Cycle","CRMPs in Sema3A signaling","Mitotic Anaphase","Regulation of IFNA signaling","Signalling to ERK5","Synthesis of bile acids and bile salts","FCGR3A-mediat
ed phagocytosis","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Negative feedback regulation of MAPK pathway","FCGR3A-mediate
d IL10 synthesis","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","FGFR3 mutant receptor activation","Sema4D induced cell migratio
n and growth-cone collapse","Signaling by activated point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","Recruitment of mit
otic centrosome proteins and complexes","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activated point mutants of FGFR2","Prolonged ERK activation events","Activation of RAC1 downstream of NMD
ARs","FRS-mediated FGFR4 signaling","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Separation 
of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events med
iated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Signaling by act
ivated point mutants of FGFR3","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","PI5P Regulates TP53 Acetylation","IKK complex recruitment medi
ated by RIP1","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation","HIV Transcription Elongation","p38MAPK events","Activation of the AP-1 family of transcription factors","APC-Cdc
20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,FGF1,FGFR1,FGFR3,FLT1,FLT4,ITK,KDR,KIT,PDGFRA,PDGFRB,SH2B3}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Pazopanib,444731-52-6,444731526,GW786034,UNII-7RN5DR86CK,UNII7RN5DR86CK,"Pazopanib (GW-786034)","Pazopanib (GW786034)","GW 786034",790713-33-6,790713336,7RN5DR86CK,"GW 78603",CHEBI:71219,MFCD11616589
,NCGC00188865-01,NCGC0018886501,DSSTox_CID_28659,DSSToxCID28659,DSSTox-CID-28659,"DSSTox CID 28659",DSSTox_RID_82929,DSSToxRID82929,DSSTox-RID-82929,"DSSTox RID 82929",DSSTox_GSID_48733,DSSToxGSID4873
3,DSSTox-GSID-48733,"DSSTox GSID 48733",GW-786034,C21H23N7O2S,CAS-444731-52,CAS44473152,T0097L,SY-Pazopanib,"Pazopanib (GW786034, Votrient)",PAZOPANIB}

> <pdid>
PD003339

> <targets>
{VEGFR,"VEGFR KIT PDGFR"}

> <classes>
{}

> <pubchem_cids>
{10113978}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    2.6966  -12.5904    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  1  0  0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0  2  0  0  0
   -0.4763   -3.7706    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7527   -0.1510    0.0000 C   0  0
    2.9538    2.3210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
 15 20  1  6
 20 21  1  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
29375

> <plate>
HYCPK24638

> <well>
M7

> <supplier_cmpd_name>
LMT-28

> <ctcr_id>
14902

> <supplier_cmpd_id>
HY-102084

> <smiles>
CCCCCC(=C)[C@@H](O)[C@H](C)C(=O)N1[C@H](COC1=O)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-102084,LMT-28,LMT-28}

> <pdid>
PD156760

> <targets>
{Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9652   -6.0432    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.1914   -0.6794    0.0000 S   0  0
  -13.7279    0.7471    0.0000 C   0  0
  -12.2279    0.7472    0.0000 C   0  0
  -11.7644   -0.6794    0.0000 N   0  0
  -11.3458    1.9613    0.0000 C   0  0
  -11.8503    3.3687    0.0000 C   0  0
  -10.8798    4.5124    0.0000 C   0  0
   -9.4040    4.2438    0.0000 C   0  0
   -8.8987    2.8315    0.0000 N   0  0
   -9.8692    1.6877    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 23 36  2  0
 36 18  1  0
M  END
> <name>
CCI_2022

> <id>
29376

> <plate>
HYCPK24639

> <well>
I20

> <supplier_cmpd_name>
Masitinib

> <ctcr_id>
1175

> <supplier_cmpd_id>
HY-10209

> <smiles>
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3

> <pd_targets>
{EPHA8,LYN,ABL1,PDGFRA,KIT,FYN,DDR1,YES1,CSF1R,FGR,EGFR,PDGFRB,EPHA3,SRC,BLK,ERBB2,DDR2,LCK,BRAF,PIM3,HCK,PIM1,MAP3K20,ABL2,RIOK2,FRK,FGFR3,FGFR1,FGFR2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Eph family","Tyrosine protein 
kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family
","CAMK protein kinase PIM family","TKL protein kinase MLK family","Atypical protein kinase RIO family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase SrcA","TKL protein kinase MLK sub
family","Atypical protein kinase RIO2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases",Atypical,"TK: Tyrosine kinase","TKL: Tyrosine kinase-like","PIM 
family","RIO family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","RAF family","Mixed Lineage Kinase (MLK) family","RIO2 subfamily","Type XIII RTKs: Ephrin receptor famil
y","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","MLK s
ubfamily","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Extracellular matrix organization","Gene expression (Transcription)","Signal Transduction","Metabolism of RNA","Nervous system development","Infectious disease","Dise
ases of signal transduction by growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","RNA Polymerase II Transcription","Signaling by GPCR","Intracellular signaling by
 second messengers","Signaling by Receptor Tyrosine Kinases","rRNA processing","Axon guidance","Leishmania infection","Signaling by PDGFR in disease","Signaling by KIT in disease","HIV Infection","Gen
eric Transcription Pathway","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by NTRKs","FLT3 signaling in disease","rRNA processing in the nucleus and cytosol","Signaling by FGFR
 in disease","EPH-Ephrin signaling","Leishmania parasite growth and survival","Parasite infection","Drug resistance of PDGFR mutants","Drug resistance of KIT mutants","Host Interactions of HIV factors
","Transcriptional Regulation by VENTX","G alpha (q) signalling events","Negative regulation of the PI3K/AKT network","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Semaphorin inte
ractions","Signaling by FLT3 ITD and TKD mutants","Signaling by ROBO receptors","Major pathway of rRNA processing in the nucleolus and cytosol","PTEN Regulation","Signaling by FGFR3 in disease","Signa
ling by FGFR1 in disease","Signaling by FGFR2 in disease","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Leishmania phagocytosis","Imatinib-
resistant PDGFR mutants","Dasatinib-resistant KIT mutants","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regula
te PI3K/AKT Signaling","Signalling to ERKs","RUNX1 regulates transcription of genes involved in BCR signaling","Sema4D in semaphorin signaling","STAT5 activation downstream of FLT3 ITD mutants","Role 
of ABL in ROBO-SLIT signaling","Regulation of PTEN stability and activity","Signaling by FGFR3 point mutants in cancer","FGFR1 mutant receptor activation","FGFR2 mutant receptor activation","FCGR3A-me
diated IL10 synthesis","FCGR3A-mediated phagocytosis","Nef and signal transduction","EGFR Transactivation by Gastrin","Signalling to RAS","Sema4D induced cell migration and growth-cone collapse","Nef-
mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Prolonged ERK activation events","FGFR3 mutant receptor activation","Signaling by activated point mutants o
f FGFR1","Activated point mutants of FGFR2","p38MAPK events","Nef Mediated CD4 Down-regulation","ARMS-mediated activation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FGFR3,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","SRC inhibitor"}

> <synonyms>
{s1064,ZINC34177219,AKOS005146325,Masitinib,790299-79-5,790299795,"790299 79 5",AB1010,Masatinib,"Masitinib (AB1010)",AB-1010,"AB 1010",Masivet,UNII-M59NC4E26P,UNIIM59NC4E26P,"UNII M59NC4E26P","Masiti
nib (INN)",M59NC4E26P,CHEMBL1908391,CHEBI:63450,MFCD09954132,C28H30N6OS,"Kinavet CA-1","Kinavet CA1","Kinavet CA 1",Mastinib,G65,Mas,T2609,S1064,masitinib,Masitinib(AB1010),MASITINIB}

> <pdid>
PD003354

> <targets>
{"c-Kit | VEGFR-PDGFR",c-Kit,FGFR,PDGFR,Apoptosis,FAK,Src}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10074640}

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9652   -6.0432    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.1914   -0.6794    0.0000 N   0  0
  -13.7279    0.7471    0.0000 C   0  0
  -12.2279    0.7472    0.0000 C   0  0
  -11.7644   -0.6794    0.0000 S   0  0
  -14.6100    1.9613    0.0000 C   0  0
  -16.1044    1.9164    0.0000 C   0  0
  -16.8923    3.1928    0.0000 C   0  0
  -16.1808    4.5134    0.0000 C   0  0
  -14.6815    4.5575    0.0000 N   0  0
  -13.8936    3.2811    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3987    0.7570    0.0000 C   0  0
    6.3987   -0.7430    0.0000 S   0  0
    5.0994   -1.4926    0.0000 O   0  0
    7.6980   -1.4926    0.0000 O   0  0
    6.3987   -2.2430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 21 34  2  0
 34 16  1  0
  5 35  1  0
 35 36  1  0
 36  2  1  0
 37 38  1  0
 38 39  2  0
 38 40  2  0
 38 41  1  0
M  END
> <name>
CCI_2022

> <id>
29377

> <plate>
HYCPK24639

> <well>
M8

> <supplier_cmpd_name>
Masitinib (mesylate)

> <ctcr_id>
16075

> <supplier_cmpd_id>
HY-10209A

> <smiles>
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nc(cs4)c5cccnc5)c3)CC1.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AB-1010 mesylate",HY-10209A,"Masitinib (mesylate)","Masitinib (mesylate)"}

> <pdid>
PD003354

> <targets>
{"c-Kit | VEGFR-PDGFR",Apoptosis,c-Kit,FGFR,PDGFR,Src}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 43  0  0  1  0            999 V2000
    9.2217    1.1035    0.0000 Cl  0  0
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  1  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -1.0900   -1.9100    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    0.1702   -4.1842    0.0000 C   0  0  2  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  1  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    1.4909   -6.4149    0.0000 O   0  0
    0.6354   -4.4107    0.0000 N   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  2  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  1  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 N   0  0
    0.2017    6.3663    0.0000 C   0  0
    1.4984    7.1219    0.0000 C   0  0
    1.4934    8.6219    0.0000 C   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32  4  1  0
 32 33  1  6
 28 34  1  0
 16 35  1  0
 12 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39  9  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <name>
CCI_2022

> <id>
29378

> <plate>
HYCPK24645

> <well>
F11

> <supplier_cmpd_name>
Retaspimycin (Hydrochloride)

> <ctcr_id>
15794

> <supplier_cmpd_id>
HY-10210

> <smiles>
Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)cc(O)c2NCC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IPI-504,HY-10210,"Retaspimycin (Hydrochloride)","Retaspimycin (Hydrochloride)"}

> <pdid>
PD062245

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 43  0  0  1  0            999 V2000
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  1  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 N   0  0
    0.2017    6.3663    0.0000 C   0  0
    1.4984    7.1219    0.0000 C   0  0
    1.4934    8.6219    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -5.2487   -2.9872    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    1.5100   -1.9100    0.0000 C   0  0  2  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  1  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    1.4909   -6.4149    0.0000 O   0  0
    0.2036   -4.1585    0.0000 N   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  2  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  1  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37  3  1  0
 37 38  1  6
 33 39  1  0
 21 40  1  0
 17 41  1  0
 41  8  1  0
 41 42  2  0
M  END
> <name>
CCI_2022

> <id>
29379

> <plate>
HYCPK24644

> <well>
H8

> <supplier_cmpd_name>
Tanespimycin

> <ctcr_id>
7841

> <supplier_cmpd_id>
HY-10211

> <smiles>
CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,LMNA,MAPT,HSP82,HSC82,HSP90B1,ABL1,BCR,ERBB2,MET}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Other nuclear protein","Other membrane protein",Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","TK protein kinase group","Atypical pr
otein kinase BCR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Heat shock proteins","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) 
receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Immune System","Developmental Biology",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Transmission across Chemical Synapses","Cyt
okine Signaling in Immune system","Nervous system development","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling pro
teins.","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Axon guidance","G2/M Transition","Mitotic Metaphase and Anaphase","Activation of NMDA r
eceptors and postsynaptic events","Interleukin-4 and Interleukin-13 signaling","Semaphorin interactions","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 checkpoint","Mitotic An
aphase","Post NMDA receptor activation events","Sema4D in semaphorin signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembl
y","Activation of AMPK downstream of NMDARs","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition of cell attachment and migration","Loss of Nlp from mitotic centrosome
s","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{SCHEMBL16226292,ZINC100208476,SW219302-1,SW2193021,T6290,S1141,Tanespimycin,"17-AAG (Tanespimycin)"}

> <pdid>
PD003314

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46907555}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
   -3.2259   -8.8591    0.0000 C   0  0
   -1.7581   -9.1683    0.0000 O   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 10  1  0
 20 13  1  0
  8 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29380

> <plate>
HYCPK24645

> <well>
F19

> <supplier_cmpd_name>
BIIB021

> <ctcr_id>
3524

> <supplier_cmpd_id>
HY-10212

> <smiles>
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1,CARM1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Heat shock proteins","L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System","Gene expression (Transcription)",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Cytokine Signaling in Immune system","RNA Polymeras
e II Transcription","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Signaling by Interleukins","Generi
c Transcription Pathway","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by TP53","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 che
ckpoint","TP53 Regulates Transcription of Cell Cycle Genes","Loss of proteins required for interphase microtubule organization from the centrosome","TP53 Regulates Transcription of Genes Involved in G
2 Cell Cycle Arrest","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{BIIB021,848695-25-0,848695250,"6-chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine","6chloro9((4methoxy3,5dimethylpyridin2yl)methyl)9Hpurin2amine",BIIB-021,CNF2024,"BIIB 021",UNI
I-851B9FQ7Q0,UNII851B9FQ7Q0,CNF-2024,"6-Chloro-9-((4-Methoxy-3,5-Dimethylpyridin-2-Yl)methyl)-9h-Purin-2-Amine","6Chloro9((4Methoxy3,5Dimethylpyridin2Yl)methyl)9hPurin2Amine",CHEMBL467399,CHEBI:90687,
8,T2286,S1175}

> <pdid>
PD011103

> <targets>
{HSP,HSP (e.g. HSP90),Autophagy}

> <classes>
{Cytoskeletal Signaling,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16736529}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    9.6933   -4.1283    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3222   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 C   0  0
    6.9849    5.2556    0.0000 N   0  0
    7.4111    6.6938    0.0000 C   0  0
    8.8697    7.0439    0.0000 C   0  0
    9.9022    5.9558    0.0000 O   0  0
    9.4761    4.5176    0.0000 C   0  0
    8.0175    4.1675    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
  9 21  2  0
 21  6  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 25 33  1  0
 33 34  2  0
 34 22  1  0
M  END
> <name>
CCI_2022

> <id>
29381

> <plate>
HYCPK24641

> <well>
C10

> <supplier_cmpd_name>
Luminespib

> <ctcr_id>
1991

> <supplier_cmpd_id>
HY-10215

> <smiles>
CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1,CCKA}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Cytokine Signaling in Immune system","Mitotic G2-G2/M phases","Respiratory electron t
ransport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Signaling by Interleukins","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{"Luminespib; NVP-AUY922","Luminespib; NVPAUY922",Luminespib,NVP-AUY922,NVPAUY922,747412-49-3,747412493,VER-52296,VER52296,AUY-922,AUY922,"Luminespib (AUY-922, NVP-AUY922)","Luminespib (AUY922, NVPAUY
922)","AUY922 (NVP-AUY922)","AUY922 (NVPAUY922)",UNII-C6V1DAR5EB,UNIIC6V1DAR5EB,"VER 52296","Luminespib (NVP-AUY922)","Luminespib (NVPAUY922)","NVP-AUY 922","NVPAUY 922",C6V1DAR5EB,"Luminespib (AUY-92
2 )","Luminespib (AUY922 )",CHEMBL390079,T1989,S1069}

> <pdid>
PD011154

> <targets>
{HSP,HSP (e.g. HSP90),Apoptosis,Autophagy}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135539077}

$$$$
CCI_2022
  SciTegic11012413012D

 68 71  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1455    9.0106    0.0000 O   0  0
    7.5532    8.4901    0.0000 C   0  0
    8.7084    9.4481    0.0000 C   0  0
   10.1153    8.9279    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 46  1  0
 51 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 16  1  0
 44 67  1  0
 67 68  1  0
M  END
> <name>
CCI_2022

> <id>
29382

> <plate>
HYCPK24643

> <well>
F9

> <supplier_cmpd_name>
Everolimus

> <ctcr_id>
1570

> <supplier_cmpd_id>
HY-10218

> <smiles>
COC1CC(CCC1OCCO)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{MTOR,ABCC3,ABCB11,ABCC2,ABCC4,KCNE1,KCNQ1,FKBP1A}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel",Kinase,"Primary active transporter","Voltage-gated ion channel",Isomerase,"Protein Kinase","ATP-binding cassette","Potassium channels","Atypical protein kinase group"
,"ABCC subfamily","ABCB subfamily","Voltage-gated potassium channel","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Peptidyl-prolyl cis/trans isomerases",Atypical,"ABCC subfamily","ABCB subfamily","Phosphatidyl inositol 3' kinas
e-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,Hemostasis,"RNA Polymerase II Transcription","Metabolism of lipids","Disorders of transmembrane transporters","Platelet activation","signaling and
 aggregation","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Metabolism of steroids","ABC transporter disorders","Response to eleva
ted platelet cytosolic Ca2+","Signaling by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Platelet degranu
lation","Loss of Function of TGFBR1 in Cancer","Regulation of TP53 Activity","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","TGFBR1 LBD Mutants in Cancer","Regulation of 
TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{Everolimus-d4,Everolimusd4,LSM-4258,LSM4258,159351-69-6,159351696,1338452-54-2,1338452542,HMS3672G03,CE0109,FT-0654851,FT0654851,Q27165445,T1784,S1120,Everolimus,Everolimus(RAD001),"Everolimus (RAD00
1)"}

> <pdid>
PD004083

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{53398658}

$$$$
CCI_2022
  SciTegic11012413012D

 65 68  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1429    9.0124    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 43  1  0
 48 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 13  1  0
 41 64  1  0
 64 65  1  0
M  END
> <name>
CCI_2022

> <id>
29383

> <plate>
HYCPK24643

> <well>
F3

> <supplier_cmpd_name>
Rapamycin

> <ctcr_id>
3116

> <supplier_cmpd_id>
HY-10219

> <smiles>
COC1CC(CCC1O)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{FKBP1B,MAPT,FFP,FTL,TGR,RORC,FKBP1A,MTOR,NR1I2,FKBP5,EIF4E,ATP2A1,PDCD4,CYP2C9,CYP3A4,SLCO1B1,ABCB1,CYP2C19,FGF2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Secreted protein",Isomerase,Transferase,"Nuclear receptor",Kinase,"Primary active t
ransporter","Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase","P-type ATPase","Cytochrome P450 family 2","Cytochrome P450 family 3","SLC superfami
ly of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group I","Calcium ATPase","Cytochrome
 P450 family 2C","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein k
inase PIKK family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2C19","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Peptidyl-prolyl cis/trans isomerases","Kinases (EC 2.7.x.x)","P-type ATPases","Cytochrome P450","SLC superfamily of solute carriers","ATP-b
inding cassette transporter family","1F. Retinoic acid-related orphans",Atypical,"1I. Vitamin D receptor-like receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","CYP2 family: drug metabolising s
ubset","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCB subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,"Metabolism of proteins",Hemostasis,"Immune System",Metabolism,"Cardiac conduction","Tran
smission across Chemical Synapses","Membrane Trafficking","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Post-translational prote
in modification",Translation,"Platelet homeostasis","Cytokine Signaling in Immune system","Biological oxidations","Metabolism of lipids","Abacavir transport and metabolism","Ion homeostasis","Neurotra
nsmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Signaling by TGF-beta Receptor Complex in Cancer",SUMOylation,"Eukaryoti
c Translation Initiation","Platelet calcium homeostasis","Signaling by Interleukins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism 
of steroids","Abacavir transmembrane transport","Signaling by FGFR in disease","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation 
by RUNX3","Loss of Function of TGFBR1 in Cancer","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by MECP2","Cap-dependent Translation Initi
ation","Reduction of cytosolic Ca++ levels","Interleukin-12 family signaling","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Si
gnaling by FGFR3 in disease","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","TGFBR1 LBD Mutants in Cancer","Regulation of TP53 Activity","SUMOylation of in
tracellular receptors","MECP2 regulates neuronal receptors and channels","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Interleukin-12 signa
ling",Xenobiotics,"Biosynthesis of maresins","Recycling of bile acids and salts","Signaling by FGFR3 point mutants in cancer","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression a
nd Degradation","Translation initiation complex formation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","
FGFR3 mutant receptor activation","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FKBP1A,MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{(RS)-rapamycin,(RS)rapamycin,"Rapamycin (Sirolimus)",28-epi-Rapamycin,28epiRapamycin,253431-35-5,253431355,SpecPlus_000840,SpecPlus000840,SpecPlus-000840,"SpecPlus 000840",DivK1c_006936,DivK1c006936,
DivK1c-006936,"DivK1c 006936","Rapamycin-d3 (Sirolimus-d3)","Rapamycind3 (Sirolimusd3)",CHEMBL3560003,KBio1_001880,KBio1001880,KBio1-001880,"KBio1 001880",HMS3265I15,HMS3265I16,HMS3265J15,HMS3265J16,3
92711-19-2,392711192,MCULE-7980881185,MCULE7980881185,Q27163,"EMD 553210",S1039,A-275,553210,Rapamycin(Sirolimus),Rapamycin}

> <pdid>
PD003274

> <targets>
{mTOR}

> <classes>
{}

> <pubchem_cids>
{5040}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
29384

> <plate>
HYCPK24642

> <well>
G21

> <supplier_cmpd_name>
Vorinostat

> <ctcr_id>
1952

> <supplier_cmpd_id>
HY-10221

> <smiles>
ONC(=O)CCCCCCC(=O)Nc1ccccc1

> <pd_targets>
{GLI1,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,BRD4,HDA106,NCOR2,NCOR1,HDAH,LTA4H,KDM4E,NR0B1,NR1I2,HD1B,RCOR3,CYP3A4,CFTR,PAX8}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Ion channel","Unclassified protein",Eraser,Reader,Hydrolase,Protease,"Nuclear receptor","Cytochrome P450","Other ion channel","Histone deacetylas
e",Bromodomain,"Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Chloride channel","HDAC class I","HDAC 
class IV","HDAC class IIb","HDAC class IIa","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group I","Cytoc
hrome P450 family 3A","Cystic fibrosis transmembrane conductance regulator","Metallo protease M1 family","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 g
roup I member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets","Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","Other ion channels","Anti-infective 
targets","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","MA: Metallo (M) Peptidases","1.14.11.- Histone demethylases","0B. DAX-like receptors","1I. Vitamin D recept
or-like receptors","CYP3 family","Chloride channels","Antimalarial targets","Bromodomain kinase (BRDK) family","M1: Aminopeptidase N",CFTR,"Histone deacetylases (HDACs) (<i>Plasmodium</i> spp.)"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,Metabolism,"Metabolism of proteins",Autophagy,"Signaling by Hedgehog","RNA Polymerase II Transcription",Mitotic,"Disorders
 of Developmental Biology","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Post-translational protein modification",Macr
oautophagy,"Hedgehog 'off' state","Generic Transcription Pathway","M Phase","Disorders of Nervous System Development","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized
 proresolving mediators (SPMs)",SUMOylation,"Selective autophagy","Degradation of GLI1 by the proteasome","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Pervasive developmental
 disorders","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcri
ption pathway","SUMO E3 ligases SUMOylate target proteins",Aggrephagy,"Regulation of TP53 Activity","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","Constitutive Signaling by NOTCH1 HD
+PEST Domain Mutants","RUNX2 regulates bone development","Biosynthesis of aspirin-triggered D-series resolvins","SUMOylation of intracellular receptors","Biosynthesis of maresins","Regulation of TP53 
Activity through Acetylation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differen
tiation","RUNX2 regulates chondrocyte maturation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC5,HDAC6,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Vorinostat,149647-78-9,149647789,SAHA,"suberoylanilide hydroxamic acid",Zolinza,N-hydroxy-N'-phenyloctanediamide,NhydroxyN'phenyloctanediamide,"Suberanilohydroxamic acid",N1-hydroxy-N8-phenyloctanedi
amide,N1hydroxyN8phenyloctanediamide,MK-0683,MK0683,"Vorinostat (SAHA, MK0683)","Octanediamide, N-hydroxy-N'-phenyl-","Octanediamide, NhydroxyN'phenyl",N,T1583,701852,10009929,S1047,Prestw-1362,"NSC 7
01852",vorinostat,VORINOSTAT,"SAHA, Zolinza, Vorinostat"}

> <pdid>
PD001323

> <targets>
{HDAC Inhibitors,Autophagy,HDAC,Apoptosis,Filovirus,Mitophagy}

> <classes>
{Epigenetics,HDAC inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5311}

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.3053    4.8144    0.0000 C   0  0
    0.0000    4.0753    0.0000 C   0  0  1  0  0  0
   -1.2735    4.8394    0.0000 C   0  0
   -2.5641    4.0923    0.0000 C   0  0
   -3.8206    4.8394    0.0000 C   0  0
   -5.1281    4.0923    0.0000 C   0  0  1  0  0  0
   -5.8234    5.4214    0.0000 C   0  0
   -6.5884    3.3961    0.0000 O   0  0
   -5.1451    2.6150    0.0000 C   0  0  1  0  0  0
   -3.8206    1.8679    0.0000 C   0  0
   -3.8546    0.3736    0.0000 C   0  0  2  0  0  0
   -2.5810   -0.3566    0.0000 N   0  0
   -2.5810   -1.8339    0.0000 C   0  0
   -3.8805   -2.5831    0.0000 O   0  0
   -1.2905   -2.5810    0.0000 C   0  0
    0.0000   -1.8339    0.0000 C   0  0  2  0  0  0
    1.2995   -2.5831    0.0000 O   0  0
    0.0000   -0.3566    0.0000 C   0  0
    0.0375    1.1429    0.0000 C   0  0
   -1.2823   -1.1348    0.0000 C   0  0
    1.2735    0.3736    0.0000 C   0  0
    2.5714   -0.3784    0.0000 O   0  0
    1.2735    1.8509    0.0000 C   0  0  2  0  0  0
    2.5752    2.5963    0.0000 C   0  0
    0.0000    2.5980    0.0000 C   0  0  1  0  0  0
   -1.3016    1.8525    0.0000 O   0  0
   -5.1565   -0.3728    0.0000 C   0  0
   -6.4531    0.3815    0.0000 C   0  0
   -5.1619   -1.8736    0.0000 C   0  0
   -6.4639   -2.6201    0.0000 C   0  0
   -6.6092   -4.1003    0.0000 C   0  0
   -8.0780   -4.4048    0.0000 S   0  0
   -8.8214   -3.1020    0.0000 C   0  0
  -10.3124   -2.9377    0.0000 C   0  0
   -7.8122   -1.9923    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  6
  9  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25  2  1  0
 25 26  1  1
 11 27  1  6
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
29385

> <plate>
HYCPK24642

> <well>
H8

> <supplier_cmpd_name>
Ixabepilone

> <ctcr_id>
5385

> <supplier_cmpd_id>
HY-10222

> <smiles>
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)/C(C)=C/c3csc(C)n3

> <pd_targets>
{TUBB5,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","M Phase","G2/M Transition","Mitotic Metaphase and Anaphase","Centrosome maturation","Mitotic Anaphase","Loss of proteins required for interphase microtu
bule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"microtubule stabilizing agent"}

> <synonyms>
{Ixabepilone,219989-84-1,219989841,"Azaepothilone B",Ixempra,BMS-247550,BMS247550,"Aza-epothilone B","BMS 247550-1","BMS 2475501","BMS 247550-01","BMS 24755001",UNII-K27005NP0A,UNIIK27005NP0A,CHEBI:63
605,K27005NP0A,NSC747973,BMS-247550-01,BMS24755001,"BMS 247550","Ixempra (TN)","Ixempra kit","Ixempra (TM)",16-Aza-epot,16Azaepot,T6864,747973,"NSC 747973"}

> <pdid>
PD004104

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Microtubule inhibitor,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{6445540}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2990  -10.5965    0.0000 C   0  0
   -2.3028  -11.7111    0.0000 C   0  0
   -3.7700  -11.3990    0.0000 C   0  0
   -4.7767  -12.5121    0.0000 C   0  0
   -6.2443  -12.1977    0.0000 C   0  0
   -7.2510  -13.3108    0.0000 C   0  0
   -6.7902  -14.7383    0.0000 O   0  0
   -8.7185  -12.9965    0.0000 N   0  0
   -9.7247  -14.1089    0.0000 O   0  0
   -4.2333   -9.9723    0.0000 C   0  0
   -3.2294   -8.8578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
 26 15  1  0
M  END
> <name>
CCI_2022

> <id>
29386

> <plate>
HYCPK24642

> <well>
L6

> <supplier_cmpd_name>
Panobinostat

> <ctcr_id>
7451

> <supplier_cmpd_id>
HY-10224

> <smiles>
Cc1[nH]c2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3

> <pd_targets>
{HDAC7,HDAC5,HDAC6,HDAC8,HDAC9,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,BRD4,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class IIa","HDAC class IIb","HDAC class I","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription",Mitotic,"Disorders of Devel
opmental Biology","Infectious disease","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Disorders of Nervous System Development","SARS-CoV Infections","Signaling by NOTCH1 HD
+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Pervasive developmental disorders","Transcriptional Regulation by TP53","Potential therapeutics 
for SARS","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RU
NX2 regulates osteoblast differentiation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability 
to the NCoR/SMRT complex","RUNX2 regulates chondrocyte maturation"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{AM808102,AS-17046,AS17046,HY-10224,HY10224,QC-10419,QC10419,SMR004702978,Panobinostat,404950-80-7,404950807,LBH589,LBH-589,Farydak,Faridak,"LBH 589","Panobinostat (LBH589)",NVP-LBH-589,NVPLBH589,UNII
-9647FM7Y3Z,UNII9647FM7Y3Z,LBH-589B,LBH589B,CHEBI:85990,9647FM7Y3Z,"404950-80-7 (free base)","404950807 (free base)",NVP-LBH589,"Farydak (TN)",T2383,761190,S1030}

> <pdid>
PD003575

> <targets>
{HDAC,Apoptosis,Autophagy,HIV}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6918837}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.1988   -1.5013    0.0000 C   0  0
   -6.4994   -0.7540    0.0000 C   0  0
   -7.7969   -1.5066    0.0000 C   0  0
   -7.7938   -3.0066    0.0000 C   0  0
   -6.4933   -3.7540    0.0000 C   0  0
   -5.1958   -3.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
29387

> <plate>
HYCPK24642

> <well>
G13

> <supplier_cmpd_name>
Belinostat

> <ctcr_id>
7095

> <supplier_cmpd_id>
HY-10225

> <smiles>
ONC(=O)/C=C/c1cccc(c1)[S](=O)(=O)Nc2ccccc2

> <pd_targets>
{HDAC6,HDAC8,HDAC9,HDAC1,HDAC4,HDAC3,HDAC11,HDAC2,HDAC7,BRD4,HDAC5,HDAC10}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class IIb","HDAC class I","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Devel
opmental Biology","Infectious disease","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","SARS-CoV Infections","Transcriptional regula
tion by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Potential therapeutics 
for SARS","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RU
NX2 regulates osteoblast differentiation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NC
oR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{SW219445-1,SW2194451,EC-000.2286,EC000.2286,Belinostat,414864-00-9,414864009,PXD101,"Belinostat (PXD101)",866323-14-0,866323140,PXD-101,Beleodaq,(E)-N-hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamid
e,(E)Nhydroxy3(3(Nphenylsulfamoyl)phenyl)acrylamide,NSC726630,N-HYDROXY-3-(3-PHENYLSULFAMOYLPHENYL)ACRYLAMIDE,NHYDROXY3(3PHENYLSULFAMOYLPHENYL)ACRYLAMIDE,"PXD 101",UNII-F4H96P17NZ,UNIIF4H96P17NZ,N-HYD
,NHYD,T1852,758774,S1085,belinostat}

> <pdid>
PD003512

> <targets>
{HDAC,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6918638}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
   -1.3047   -9.7581    0.0000 C   0  0
   -1.3042   -8.2581    0.0000 C   0  0
   -2.6033   -7.5081    0.0000 C   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -0.0043   -6.0064    0.0000 C   0  0  2  0  0  0
    1.2952   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0048    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8935   -3.7569    0.0000 N   0  0
    3.8914   -5.2577    0.0000 C   0  0
    2.5911   -6.0055    0.0000 O   0  0
    5.1896   -6.0107    0.0000 C   0  0
    5.1898   -7.5108    0.0000 C   0  0
    6.4888   -8.2607    0.0000 N   0  0
    7.7878   -7.5107    0.0000 C   0  0
    7.7878   -6.0107    0.0000 C   0  0
    6.4888   -5.2607    0.0000 N   0  0
   -1.3025   -5.2533    0.0000 B   0  0
   -1.3004   -3.7533    0.0000 O   0  0
   -2.6029   -6.0011    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
29388

> <plate>
HYCPK24643

> <well>
C9

> <supplier_cmpd_name>
Bortezomib

> <ctcr_id>
2910

> <supplier_cmpd_id>
HY-10227

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O

> <pd_targets>
{ELANE,CTSG,CMA1,PSMB8,PSMB1,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD1
3,PSMD14,PSMD2,PSMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1,CTSA,CA7,MTCA1,CA5A,CA1,CA3,CA5B,CA14,CA2,CA12,F2,CA4,CTRB1,CA9,CA13,CA6,CA15,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,Lyase,Hydrolase,"Serine protease","Threonine protease","Metallo protease","Serine protease PA clan","Threonine protease PBT clan","Metallo protease MP clan",
"Serine protease SC clan","Serine protease S1A subfamily","Threonine protease T1A subfamily","Metallo protease M67 family","Serine protease S10 family","Threonine protease T1B subfamily","Metallo prot
ease M67A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Carbonic anhydrases","Anti-infective targets","PA: Serine (S) Peptidases","PB: Threonine (T) Peptidases","SC: Serine (S) Peptidases","Ant
imalarial targets","S1: Chymotrypsin","T1: Proteasome","S10: Carboxypeptidase Y","Other antimalarial targets"}

> <pathway_reactome>
{"Immune System",Disease,"Extracellular matrix organization","Cell Cycle","Metabolism of proteins",Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Innate Immune Sys
tem","Infectious disease","Degradation of the extracellular matrix",Mitotic,"Post-translational protein modification","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","O2
/CO2 exchange in erythrocytes","Diseases of hemostasis","Metabolism of vitamins and cofactors","Cellular responses to stress","Complement cascade","Infection with Mycobacterium tuberculosis","Activati
on of Matrix Metalloproteinases","Regulation of mitotic cell cycle","Asparagine N-linked glycosylation","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Defects of
 contact activation system (CAS) and kallikrein/kinin system (KKS)","Metabolism of water-soluble vitamins and cofactors","Cellular response to hypoxia","Regulation of Complement cascade","Response of 
Mtb to phagocytosis","APC/C-mediated degradation of cell cycle proteins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Inter
leukin-12 family signaling","Defective factor VIII causes hemophilia A","Cobalamin (Cbl","vitamin B12) transport and metabolism","Regulation of gene expression by Hypoxia-inducible Factor","Suppressio
n of apoptosis","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Defective F8 cleavage by th
rombin","APC/C:Cdc20 mediated degradation of mitotic proteins","Sialic acid metabolism","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","APC:Cdc20 mediated degrada
tion of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9,PSMD1,PSMD2,RELA}

> <broad_moa>
{"NFkB pathway inhibitor","proteasome inhibitor"}

> <synonyms>
{Bortezomib,179324-69-7,179324697,Velcade,PS-341,PS341,LDP-341,LDP341,"Bortezomib (PS-341)","Bortezomib (PS341)","Ps 341",UNII-69G8BD63PP,UNII69G8BD63PP,"Bortezomib (Velcade)",MLN-341,MLN341,MG-341,MG
341,NSC-681239,NSC681239,69G8BD63PP,CHEMBL325041,"Peptide boronate",CHEBI:52717,MFCD09056737,NCGC00242506-02,NCGC0024250602,S1013,DS,T2399,10008822,681239,"NSC 681239",bortezomib,BORTEZOMIB}

> <pdid>
PD003632

> <targets>
{Proteasome Inhibitors,Apoptosis,Autophagy,NF-ºB,Proteasome}

> <classes>
{Proteasome inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{387447}

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
    1.7044    2.3130    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 N   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -2.5952   -6.0101    0.0000 N   0  0
   -2.5973   -7.5110    0.0000 C   0  0
   -1.2991   -8.2641    0.0000 C   0  0
   -1.2991   -9.7641    0.0000 C   0  0
   -0.0001  -10.5141    0.0000 C   0  0
    1.2990   -9.7642    0.0000 N   0  0
    1.2991   -8.2642    0.0000 C   0  0
    0.0000   -7.5141    0.0000 C   0  0
    4.1964    1.5037    0.0000 C   0  0
    6.6851   -4.8548    0.0000 O   0  0
    7.9844   -4.1052    0.0000 P   0  0
    9.2836   -4.8548    0.0000 O   0  0
    7.9844   -2.6052    0.0000 O   0  0
    7.9844   -5.6052    0.0000 O   0  0
   11.7851   -4.8548    0.0000 O   0  0
   13.0843   -4.1052    0.0000 P   0  0
   14.3836   -4.8548    0.0000 O   0  0
   13.0843   -2.6052    0.0000 O   0  0
   13.0843   -5.6052    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
  2 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
29389

> <plate>
HYCPK24639

> <well>
E18

> <supplier_cmpd_name>
Motesanib (Diphosphate)

> <ctcr_id>
6626

> <supplier_cmpd_id>
HY-10229

> <smiles>
CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C.OP(=O)(O)O.OP(=O)(O)O

> <pd_targets>
{KDR,ABL1,FGR,FLT1,FLT4,FLT3,EGFR,SLK,BLK,BRAF,MAP3K19,MAP3K7,MAP3K20,AURKC,RET,FRK,KIT,PDGFRB,YES1,LYN,PDGFRA,STK10,EPHA6,CIT,LCK,FYN,EIF2AK4,ABL2,CSF1R,RIPK2,JAK1,MAP3K2,HCK,PTK6,RAF1,FGFR1,MAP4K4,T
NNI3K,FGFR4,STK35,MAP3K3,DDR1,EPHA7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase group","AGC protein kinase group","Tyrosine protein kinase VEGFR f
amily","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase EGFR family","STE protein kinase STE20 family","TKL pro
tein kinase RAF family","STE protein kinase STE11 family","TKL protein kinase MLK family","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Eph family","A
GC protein kinase DMPK family","Other protein kinase PEK family","TKL protein kinase RIPK family","Tyrosine protein kinase JakA family","Tyrosine protein kinase FGFR family","Other protein kinase NKF4
 family","Tyrosine protein kinase DDR family","STE protein kinase SLK subfamily","TKL protein kinase TAK1 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase CRIK subfamily","Tyrosine pr
otein kinase SrcA","Other protein kinase GCN2 subfamily","STE protein kinase MEKK2","STE protein kinase MSN subfamily","TKL protein kinase HH498 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","TK: Ty
rosine kinase","STE20 family","TKL: Tyrosine kinase-like","Other protein kinases","DMPK family","STE11 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily
","RAF family","STE20 subfamily","Mixed Lineage Kinase (MLK) family","Aurora kinase (Aur) family","Other DMPK family kinases","PEK family","Receptor interacting protein kinase (RIPK) family","MSN subf
amily","NKF4 family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","TAK1 subfamily","MLK subfamily","Type XIV RTKs: RET","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","Janus kinase (JakA) family","Type V RTKs: FGF (fi
broblast growth factor) receptor family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Immune System","Developmental Biology","Cellular responses to external stimuli","Cell Cycle","Extracellular matrix organization","Sign
aling by Receptor Tyrosine Kinases","Infectious disease","Signaling by GPCR","RNA Polymerase II Transcription","Innate Immune System","Nervous system development","Intracellular signaling by second me
ssengers","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Rho GTPases","Cellular responses to stress","Cytokine Signaling in Immune system",Mitotic,"MA
PK family signaling cascades","Non-integrin membrane-ECM interactions","Signaling by VEGF","Leishmania infection","Signaling by Insulin receptor","GPCR downstream signalling","Generic Transcription Pa
thway","Signaling by NTRKs","Toll-like Receptor Cascades","Axon guidance","PIP3 activates AKT signaling","Signaling by KIT in disease","Signaling by PDGFR in disease","Neutrophil degranulation","RHO G
TPase Effectors","HIV Infection","Response of EIF2AK4 (GCN2) to amino acid deficiency","Interferon Signaling","Mitotic G1 phase and G1/S transition","MAPK1/MAPK3 signaling","Signaling by FGFR in disea
se","Cellular Senescence","Signaling by FGFR","Signaling by Interleukins","VEGFA-VEGFR2 Pathway","Parasite infection","Leishmania parasite growth and survival","VEGF ligand-receptor interactions","Ins
ulin receptor signalling cascade","G alpha (q) signalling events","Transcriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","Toll Like Receptor 4 (TLR4) Cascade","RET signaling","PTEN Regulati
on","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","Drug resistance of PDGFR mutants","EPH-Ephrin signaling","RHO GTPases activate CIT","Host Interactions of HIV factor
s","Signaling by ROBO receptors","Transcriptional Regulation by VENTX","Toll Like Receptor 5 (TLR5) Cascade","Antiviral mechanism by IFN-stimulated genes","G1 Phase","RAF/MAP kinase cascade","Signalin
g by FGFR1 in disease","Oxidative Stress Induced Senescence","Signaling by FGFR4","Interleukin-1 family signaling","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Anti-inflammatory res
ponse favouring Leishmania parasite infection","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX1 regulates tran
scription of genes involved in BCR signaling","Signalling to ERKs","MyD88-independent TLR4 cascade","Regulation of PTEN stability and activity","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Re
gulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","EPHA-mediated growth cone collapse","The role of Nef in HIV-1 replication and disease pathogenesis","Role of ABL in ROBO-SLIT signaling",
"MyD88 cascade initiated on plasma membrane","ISG15 antiviral mechanism","Cyclin D associated events in G1","Negative regulation of MAPK pathway","FGFR1 mutant receptor activation","Downstream signali
ng of activated FGFR4","Interleukin-1 signaling","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","PI3K Cascade","EGFR Transactivation by Gastrin","Prolonged ERK activation events","TRI
F(TICAM1)-mediated TLR4 signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signal transduction","MAP kinase activation","Negative feed
back regulation of MAPK pathway","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex
","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{FLT1,FLT4,KDR,KIT}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{DTXSID30235080,"Motesanib diphosphate",857876-30-3,857876303,AMG-706,AMG706,"Motesanib (Diphosphate)","Motesanib Diphosphate (AMG-706)","Motesanib Diphosphate (AMG706)",UNII-T6Q3060U91,UNIIT6Q3060U91
,"AMG 706 (Diphosphate)","Motesanib diphosphate (USAN)","AMG 706;",T6Q3060U91,"AMG-706 diphosphat","AMG706 diphosphat",S1032,"Motesanib Diphosphate"}

> <pdid>
PD012969

> <targets>
{VEGFR-PDGFR}

> <classes>
{}

> <pubchem_cids>
{16097729}

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
29390

> <plate>
HYCPK24640

> <well>
N4

> <supplier_cmpd_name>
THIP

> <ctcr_id>
16100

> <supplier_cmpd_id>
HY-10232

> <smiles>
O=C1NOC2=C1CCNC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gaboxadol,HY-10232,THIP,THIP}

> <pdid>
PD131897

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    3.8756   -9.7579    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -5.1934    1.4949    0.0000 Cl  0  0
   -6.5002    3.7404    0.0000 C   0  0
   -6.5054    5.2404    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -4.9026    7.4624    0.0000 O   0  0
   -3.4113    7.6244    0.0000 C   0  0
   -2.7965    6.2562    0.0000 O   0  0
   -3.9073    5.2494    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 22  1  0
 31 27  2  0
 20 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 19  1  0
 35 36  2  0
 36  9  1  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
M  END
> <name>
CCI_2022

> <id>
29391

> <plate>
HYCPK24642

> <well>
G5

> <supplier_cmpd_name>
Saracatinib

> <ctcr_id>
1479

> <supplier_cmpd_id>
HY-10234

> <smiles>
CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1

> <pd_targets>
{SRC,KDR,CSK,YES1,LCK,KIT,ABL1,PKMYT1,EGFR,CDK2,PDGFRA,MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","STE protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kin
ase VEGFR family","Tyrosine protein kinase Csk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Other protein kinase WEE family","Tyrosine protein kinase EGFR famil
y","CMGC protein kinase CDK family","STE protein kinase STE7 family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","Cyclin-dependent kinas
e (CDK) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","WEE family","CDK1 subfamily","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor 
family","Csk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers
","Infectious disease",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Signaling by NTRKs","Signaling by VEGF","Oncogenic MAPK signaling","Leishmania infection","HIV Infection","Signali
ng by KIT in disease","Mitotic G2-G2/M phases","GPCR downstream signalling","Generic Transcription Pathway","Signaling by PDGFR in disease","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Signalin
g by RAS mutants","Leishmania parasite growth and survival","Host Interactions of HIV factors","Drug resistance of KIT mutants","Parasite infection","G2/M Transition","G alpha (q) signalling events","
Transcriptional Regulation by TP53","Drug resistance of PDGFR mutants","Signalling to ERKs","VEGFR2 mediated cell proliferation","Signaling downstream of RAS mutants","Anti-inflammatory response favou
ring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease pathogenesis","Dasatinib-resistant KIT mutants","Leishmania phagocytosis","Cyclin A/B1/B2 associated events during
 G2/M transition","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","Imatinib-resistant PDGFR mutants","Signalling to RAS","FCGR3A-mediated IL10 synthesis","Nef-mediates
 down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Regulation of TP53 Expression and Degradation","p3
8MAPK events","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation"}

> <broad_targets>
{ABL1,LCK,SRC,YES1}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{Saracatinib,379231-04-6,379231046,"Saracatinib (AZD0530)",AZD0530,AZD-0530,"AZD 0530",UNII-9KD24QGH76,UNII9KD24QGH76,"SARACATINIB, FREE BASE",9KD24QGH76,CHEMBL217092,H8H,nchembio866-comp19,nchembio86
6comp19,"Saracatinib (USAN:INN)",2h8h,"Saracatinib,AZD0530","Saracatinib (USAN",T6078,S1006,saracatinib,AZD0530(Saracatinib),SARACATINIB}

> <pdid>
PD003218

> <targets>
{Src-bcr-Abl,"SRC/ABL Inhibitors",ABL,SRC,Autophagy,Src}

> <classes>
{Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10302451}

$$$$
CCI_2022
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    1.2902   -3.0897    0.0000 C   0  0
    0.0000   -2.3246    0.0000 C   0  0
   -1.2900   -3.0901    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    2.6394    0.8543    0.0000 C   0  0
    2.9538    2.3210    0.0000 O   0  0
    3.7533   -0.1515    0.0000 N   0  0
    5.1816    0.3093    0.0000 C   0  0
    6.2955   -0.6965    0.0000 C   0  0
    7.7238   -0.2357    0.0000 C   0  0
    9.0112   -0.9326    0.0000 C   0  0
    9.6922    0.4039    0.0000 C   0  0
    8.3556    1.0848    0.0000 C   0  0
    5.4992    1.7762    0.0000 C   0  0
    4.3880    2.7837    0.0000 O   0  0
    6.9281    2.2354    0.0000 C   0  0
    7.6689    1.5637    0.0000 N   0  0
    7.2455    3.7014    0.0000 O   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -0.0031    2.7742    0.0000 C   0  0
    1.2946    3.5265    0.0000 O   0  0
   -1.3040    3.5228    0.0000 C   0  0  1  0  0  0
   -1.3071    5.0236    0.0000 N   0  0
   -2.6079    5.7721    0.0000 C   0  0
   -3.9056    5.0198    0.0000 O   0  0
   -2.6111    7.2729    0.0000 N   0  0
   -3.9119    8.0215    0.0000 C   0  0
   -3.9150    9.5215    0.0000 C   0  0
   -5.2096    7.2692    0.0000 C   0  0
   -5.2124    8.7690    0.0000 C   0  0
   -2.6039    2.7727    0.0000 C   0  0
   -3.9032    3.5223    0.0000 C   0  0
   -3.9028    2.0225    0.0000 C   0  0
   -2.6039    1.2727    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  6
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 11  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  5 20  1  0
 20 21  1  0
 22 21  1  1
 22  4  1  0
 22  2  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
29392

> <plate>
HYCPK24636

> <well>
B8

> <supplier_cmpd_name>
Boceprevir

> <ctcr_id>
13544

> <supplier_cmpd_id>
HY-10237

> <smiles>
CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C[C@@H]21)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C

> <pd_targets>
{CTSL,CTSK,NS3,ELANE,CTSA,CTSV,CTSB,CMA1,CTSF,CTSS,NS4A,NS3/4A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Cysteine protease","Serine protease","Cysteine protease CA clan","Serine protease PA clan","Serine protease SC clan","Cysteine protease C1A family","Serine pro
tease S29 family","Serine protease S1A subfamily","Serine protease S10 family","Serine protease S29 regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","PA: Serine (S) Peptidases","SC: Serine (S) Peptidases","C1: Papain","S1: Chymotrypsin","S10: Carboxypeptidase Y"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Immune System","Metabolism of proteins","Extracellular matrix organization","Infectious disease","RNA Polymerase II Transcription","Innate Immune System","P
ost-translational protein modification","Degradation of the extracellular matrix","Adaptive Immune System","SARS-CoV Infections","Generic Transcription Pathway","Complement cascade","Asparagine N-link
ed glycosylation","Toll-like Receptor Cascades","Activation of Matrix Metalloproteinases","MHC class II antigen presentation","Class I MHC mediated antigen processing & presentation","SARS-CoV-1 Infec
tion","Transcriptional regulation by RUNX1","Regulation of Complement cascade","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein",
"Trafficking and processing of endosomal TLR","Antigen processing-Cross presentation","Attachment and Entry","RUNX1 regulates transcription of genes involved in differentiation of keratinocytes","Synt
hesis of substrates in N-glycan biosythesis","Endosomal/Vacuolar pathway","Sialic acid metabolism"}

> <broad_targets>
{CMA1,CTSA,CTSF,CTSK,CTSL,CTSS}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{Boceprevir,Victrelis,394730-60-0,394730600,"SCH 503034","EBP 520",UNII-89BT58KELH,UNII89BT58KELH,SCH503034,SCH-503034,89BT58KELH,CHEBI:68621,EBP-520,EBP520,"Boceprevir (USAN:INN)","HSDB 8081",Victrel
is(TM),"Victrelis (TN)","Boceprevir & NM107","Boceprevir (INN/USAN)",SCHEMBL6,T4988}

> <pdid>
PD008951

> <targets>
{HCV NS3 protease,HCV,HCV Protease,SARS-CoV}

> <classes>
{Microbiology&virology,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10324367}

$$$$
CCI_2022
  SciTegic11012413012D

 51 56  0  0  0  0            999 V2000
   -5.9879   -3.3611    0.0000 C   0  0
   -4.4879   -3.3580    0.0000 C   0  0
   -3.7356   -4.6557    0.0000 C   0  0
   -5.2354   -4.6584    0.0000 C   0  0
   -3.7394   -2.0571    0.0000 O   0  0
   -2.2386   -2.0540    0.0000 C   0  0
   -1.4863   -3.3517    0.0000 O   0  0
   -1.4900   -0.7531    0.0000 N   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.8082    1.6027    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 N   0  0
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    2.2887    4.4664    0.0000 C   0  0
    0.7969    4.6237    0.0000 C   0  0
    0.1864    3.2535    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    0.0455    5.9199    0.0000 O   0  0
   -1.4553    5.9182    0.0000 C   0  0
   -2.2034    4.6181    0.0000 O   0  0
   -2.2080    7.2166    0.0000 N   0  0
   -3.6888    7.3549    0.0000 C   0  0
   -3.9998    8.8215    0.0000 C   0  0
   -5.2986    9.5719    0.0000 C   0  0
   -5.2982   11.0719    0.0000 C   0  0
   -3.9989   11.8215    0.0000 C   0  0
   -2.7001   11.0711    0.0000 C   0  0
   -1.4008   11.8207    0.0000 F   0  0
   -2.7006    9.5711    0.0000 C   0  0
   -1.5866    8.5678    0.0000 C   0  0
    6.9565    3.6662    0.0000 C   0  0
    5.9468    4.7754    0.0000 O   0  0
    8.4227    3.9866    0.0000 N   0  0
    8.8792    5.4164    0.0000 S   0  0
    7.4137    5.0968    0.0000 O   0  0
    7.8695    6.5256    0.0000 O   0  0
   10.3454    5.7369    0.0000 C   0  0
   11.6852    5.2620    0.0000 C   0  0
   11.3649    6.7274    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 27 28  1  0
 28  9  1  0
 28 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 35  1  0
 41 42  1  0
 42 33  1  0
 19 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 49  1  0
M  END
> <name>
CCI_2022

> <id>
29393

> <plate>
HYCPK24636

> <well>
I4

> <supplier_cmpd_name>
Danoprevir

> <ctcr_id>
4251

> <supplier_cmpd_id>
HY-10238

> <smiles>
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4Cc5cccc(F)c5C4)C(=O)N[S](=O)(=O)C6CC6

> <pd_targets>
{NS3,NS4A}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S29 family","Serine protease S29 regulatory subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{"ANOPREVIR (ITMN191",DANOPREVIR,850876-88-9,850876889,S1183,"Danoprevir (ITMN-191)"}

> <pdid>
PD011100

> <targets>
{HCV Protease,HCV,SARS-CoV}

> <classes>
{Proteases,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{67036325}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    4.2442   -9.8355    0.0000 C   0  0
    3.6392   -8.4629    0.0000 C   0  0
    2.1479   -8.3011    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    2.8177    0.1010    0.0000 C   0  0
    5.3823   -0.4323    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4430   -1.8404    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    6.1718    0.7439    0.0000 O   0  0
    8.5462   -0.3118    0.0000 C   0  0
    9.1565    1.0584    0.0000 C   0  0
    9.4281   -1.5252    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 11  1  0
 16 17  2  0
 14 18  1  0
 10 19  1  0
 19 20  1  1
 19 21  1  0
 19 22  1  0
 22  8  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
29394

> <plate>
HYCPK24636

> <well>
B19

> <supplier_cmpd_name>
Mericitabine

> <ctcr_id>
14471

> <supplier_cmpd_id>
HY-10240

> <smiles>
CC(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@](C)(F)[C@@H]1OC(=O)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RG 7128",R-7128,"PSI 6130 diisobutyrate",HY-10240,Mericitabine,Mericitabine}

> <pdid>
PD012966

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 52 58  0  0  1  0            999 V2000
    2.6046    5.6210    0.0000 O   0  0
    1.1605    6.0266    0.0000 S   0  0
    1.5316    4.5732    0.0000 O   0  0
    0.0869    4.9778    0.0000 N   0  0
    0.4575    3.5235    0.0000 C   0  0
    1.9017    3.1179    0.0000 O   0  0
   -0.6000    2.4800    0.0000 C   0  0  1  0  0  0
   -1.8600    3.3500    0.0000 C   0  0
   -2.0200    1.8400    0.0000 C   0  0  1  0  0  0
   -3.4300    2.4800    0.0000 C   0  0
   -4.6500    1.5500    0.0000 C   0  0
   -3.7100    0.3100    0.0000 C   0  0
   -4.6300   -0.9600    0.0000 C   0  0
   -3.5200   -2.0400    0.0000 C   0  0
   -1.9200   -2.0400    0.0000 C   0  0
   -0.6000   -2.8300    0.0000 N   0  0
   -0.4536   -4.3228    0.0000 C   0  0
    0.5400   -1.8000    0.0000 C   0  0
   -0.1530   -0.4697    0.0000 O   0  0
    2.0200   -1.4600    0.0000 C   0  0  2  0  0  0
    3.3300   -2.3100    0.0000 C   0  0
    4.5100   -1.3200    0.0000 C   0  0  1  0  0  0
    4.0400    0.0000    0.0000 C   0  0
    2.4100    0.0000    0.0000 C   0  0  1  0  0  0
    2.1500    1.5600    0.0000 C   0  0
    3.1652    2.6642    0.0000 O   0  0
    0.4300    1.7000    0.0000 N   0  0
    5.9637   -1.6862    0.0000 O   0  0
    6.3755   -3.1294    0.0000 C   0  0
    5.3296   -4.2047    0.0000 C   0  0
    5.7377   -5.6480    0.0000 C   0  0
    7.1918   -6.0163    0.0000 N   0  0
    8.2378   -4.9411    0.0000 C   0  0
    9.6919   -5.3093    0.0000 C   0  0
   10.1001   -6.7527    0.0000 C   0  0
   10.7378   -4.2341    0.0000 C   0  0
   12.1935   -4.5995    0.0000 O   0  0
   13.2379   -3.5228    0.0000 C   0  0
   10.3296   -2.7907    0.0000 C   0  0
    8.8755   -2.4225    0.0000 C   0  0
    7.8296   -3.4977    0.0000 C   0  0
    4.6913   -6.7238    0.0000 C   0  0
    3.2215   -6.4963    0.0000 N   0  0
    2.5612   -7.8431    0.0000 C   0  0
    3.6380   -8.8873    0.0000 C   0  0
    4.9639   -8.1859    0.0000 S   0  0
    1.0857   -8.1033    0.0000 C   0  0
    0.5718   -9.5125    0.0000 C   0  0
    0.1219   -6.9539    0.0000 C   0  0
    0.7899    7.4809    0.0000 C   0  0
   -0.2350    8.4659    0.0000 C   0  0
    1.2185    8.8363    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  6
  7  8  1  0
  9  8  1  1
  9  7  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 24 23  1  6
 24 20  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  7  1  0
 22 28  1  1
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 39 40  1  0
 40 41  2  0
 41 33  1  0
 41 29  1  0
 31 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 42  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
  2 50  1  0
 50 51  1  0
 51 52  1  0
 52 50  1  0
M  END
> <name>
CCI_2022

> <id>
29395

> <plate>
HYCPK24646

> <well>
D5

> <supplier_cmpd_name>
Simeprevir

> <ctcr_id>
11389

> <supplier_cmpd_id>
HY-10241

> <smiles>
O=S(=O)(NC(=O)[C@]16C[C@H]6C=CCCCCN(C)C(=O)[C@@H]2C[C@@H](C[C@H]2C(=O)N1)Oc4cc(nc3c(C)c(OC)ccc34)c5nc(cs5)C(C)C)C7CC7

> <pd_targets>
{NS3,NS4A,CTSS}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Serine protease","Cysteine protease","Serine protease PA clan","Cysteine protease CA clan","Serine protease S29 family","Cysteine protease C1A family","Serine 
protease S29 regulatory subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Peptidases and proteinases","Viral protein targets","CA: Cysteine (C) Peptidases","Other viral proteins","C1: Papain"}

> <pathway_reactome>
{"Immune System","Adaptive Immune System","Class I MHC mediated antigen processing & presentation","Antigen processing-Cross presentation","Endosomal/Vacuolar pathway"}

> <broad_targets>
{CYP1A2,CYP3A4}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{923604-59-5,923604595,SCHEMBL17714640,DTXSID20919221,T4686,Simeprevir}

> <pdid>
PD039117

> <targets>
{HCV NS3/4A protease,HCV,HCV Protease,SARS-CoV}

> <classes>
{Microbiology&virology,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{74787539}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    6.3105   -5.7082    0.0000 C   0  0
    7.0560   -4.4066    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
    4.8015   -3.1154    0.0000 C   0  0
    8.5568   -4.4014    0.0000 C   0  0
    9.3121   -5.6973    0.0000 F   0  0
    9.3018   -3.0995    0.0000 F   0  0
   10.0568   -4.3954    0.0000 F   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.1992    2.9855    0.0000 C   0  0
   -6.5537    3.5997    0.0000 N   0  0
   -7.5517    2.4800    0.0000 C   0  0
   -6.7952    1.1847    0.0000 C   0  0
   -5.3296    1.5040    0.0000 N   0  0
   -9.0426    2.6290    0.0000 C   0  0
   -9.6604    3.9959    0.0000 F   0  0
   -9.9177    1.4108    0.0000 F   0  0
  -10.5352    2.7776    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 18 35  2  0
 35 36  1  0
 36 37  2  0
 37  2  1  0
 37 16  1  0
M  END
> <name>
CCI_2022

> <id>
29396

> <plate>
HYCPK24644

> <well>
B18

> <supplier_cmpd_name>
RAF265

> <ctcr_id>
5714

> <supplier_cmpd_id>
HY-10248

> <smiles>
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F)ccc13

> <pd_targets>
{STK25,TYK2,SLK,KDR,DDR1,EPHA2,EPHA4,EPHA8,TIE1,HCK,NEK5,TNIK,KIT,MET,EPHA6,EIF2AK4,DDR2,PDGFRB,BLK,BRAF,MAP3K11,MAP3K7,ABL1,ABL2,TNK1,FLT1,FRK,CIT,FGFR1,LCK,LYN,TNNI3K,MAP3K20,RIPK1,MAP2K5,FLT3,MAP4K
4,MAP4K5,CDK19,CSF1R,FLT4,TEK,HIPK4,FER,YES1,EIF2AK2,RET,EPHA1,EPHB6,PTK6,PRKAA1,STK10,RAF1,TAOK2,SYK,PDGFRA,TAOK1,FYN,SRC,MAP4K2,RIPK2,MAP4K3,EPHA7,STK36,PAK3,MAP3K19,TAOK3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","Other protein kinase group","TKL protein kinase group","AGC protein kinase group","CMGC pro
tein kinase group","CAMK protein kinase group","STE protein kinase STE20 family","Tyrosine protein kinase JakA family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase DDR family","Tyro
sine protein kinase Eph family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Src family","Other protein kinase NEK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kin
ase Met family","Other protein kinase PEK family","TKL protein kinase RAF family","TKL protein kinase MLK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Ack family","AGC protein
 kinase DMPK family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","STE protein kinase STE7 family","CMGC protein kinase CDK family","CMGC protein kinase DYRK family","Tyrosin
e protein kinase Fer family","Tyrosine protein kinase Ret family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Syk family","Other protein kinase ULK family","STE protein kinase STE11 fa
mily","STE protein kinase YSK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase MLK subfamily","TKL protein kin
ase TAK1 subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase KHS subfamily","CMGC protein kinase CDK8 subfamily","CMGC protein kinase HIPK subfamily
","Other protein kinase PKR","CAMK protein kinase AMPK subfamily","STE protein kinase TAO subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","STE20 family","TK: Tyrosine kinase","Other protein kinases","TKL: Tyrosine kinase-like","DMPK family","ST
E7 family","Cyclin-dependent kinase (CDK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","YSK subfamily","Non-receptor tyrosine kinas
es (nRTKs)","SLK subfamily","Receptor tyrosine kinases (RTKs)","NIMA (never in mitosis gene a)- related kinase (NEK) family","MSN subfamily","PEK family","RAF family","Mixed Lineage Kinase (MLK) famil
y","Other DMPK family kinases","Receptor interacting protein kinase (RIPK) family","KHS subfamily","CDK8 subfamily","HIPK subfamily","AMPK subfamily","TAO subfamily","Unc-51-like kinase (ULK) family",
"PAKA subfamily","STE20 subfamily","Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type XIII RTK
s: Ephrin receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growth factor) recept
or family","GCN2 subfamily","MLK subfamily","TAK1 subfamily","Abl family","Ack family","Type V RTKs: FGF (fibroblast growth factor) receptor family","HH498 subfamily","Fer family","Other PEK family ki
nases","Type XIV RTKs: RET","Syk family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Extracellular matrix organization","Developmental Biology",Disease,"Cellular responses to external stimuli","Gene expression (Transcription)",Metabolism,"Cell C
ycle","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Nervous system development","Infectious disease","Cellular responses to s
tress","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Innate Immune System","Signa
ling by Rho GTPases","Metabolism of lipids","MAPK family signaling cascades",Mitotic,"Interferon Signaling","Signaling by VEGF","Axon guidance","HIV Infection","Cellular Senescence","Signaling by KIT 
in disease","Response of EIF2AK4 (GCN2) to amino acid deficiency","PIP3 activates AKT signaling","Generic Transcription Pathway","Signaling by NTRKs","Oncogenic MAPK signaling","Toll-like Receptor Cas
cades","Leishmania infection","RHO GTPase Effectors","Signaling by FGFR in disease","Signaling by Insulin receptor","Regulation of lipid metabolism by PPARalpha","MAPK1/MAPK3 signaling","Signaling by 
SCF-KIT","Influenza Infection","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Signaling by PDGFR in disease","M Phase","Interferon alpha/beta signaling","VEGFA-VEGFR2 Pathway","EPH
-Ephrin signaling","Host Interactions of HIV factors","Oxidative Stress Induced Senescence","Drug resistance of KIT mutants","Semaphorin interactions","Negative regulation of the PI3K/AKT network","Tr
anscriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","Signaling by RAS mutants","Toll Like Receptor 4 (TLR4) Cascade","Parasite infection","Signaling by ROBO receptors","VEGF ligand-receptor
 interactions","PTEN Regulation","RHO GTPases activate CIT","Signaling by FGFR1 in disease","Leishmania parasite growth and survival","Insulin receptor signalling cascade","PPARA activates gene expres
sion","Transcriptional Regulation by VENTX","RAF/MAP kinase cascade","NS1 Mediated Effects on Host Pathways","RET signaling","G1 Phase","Transcriptional Regulation by TP53","Drug resistance of PDGFR m
utants","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Regulation of IFNA signaling","VEGFR2 mediated cell proliferation","EPHA-mediated growth cone collapse","The role of Nef
 in HIV-1 replication and disease pathogenesis","Dasatinib-resistant KIT mutants","Sema4D in semaphorin signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates transcription of ge
nes involved in BCR signaling","Signalling to ERKs","Signaling downstream of RAS mutants","MyD88-independent TLR4 cascade","Leishmania phagocytosis","Role of ABL in ROBO-SLIT signaling","VEGF binds to
 VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","FGFR1 mutant receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Signalling
 to ERK5","IRS-mediated signalling","Inhibition of PKR","EPHB-mediated forward signaling","Cyclin D associated events in G1","Regulation of TP53 Activity","Negative regulation of MAPK pathway","Imatin
ib-resistant PDGFR mutants","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Ephrin signaling","Nef and signal transduction","Sema4D mediated inhibition of cell attachment and migratio
n","Prolonged ERK activation events","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface
 receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Negative feedback regulation of MAPK pathway"
,"Separation of Sister Chromatids","Signalling to RAS","MAP kinase activation","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Nef Mediated CD4 Down-regulati
on","IKK complex recruitment mediated by RIP1","p38MAPK events","activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor","VEGFR inhibitor"}

> <synonyms>
{RAF265,927880-90-8,927880908,CHIR-265,CHIR265,"RAF 265",RAF-265,RAF265(CHIR-265),RAF265(CHIR265),"CHIR 265","RAF265 (CHIR-265)","RAF265 (CHIR265)",UNII-8O434L3768,UNII8O434L3768,"RAF-265 (CHIR-265)",
8O434L3768,PubChem22594,NVP-RAF265,NVPRAF265,cc-117,cc117,SCHEMBL686452,CHEMBL558752,GTPL5674,BDBM31088,C24H16F6N6O,CHEBI:9145,S2161}

> <pdid>
PD003613

> <targets>
{VEGFR-PDGFR,Raf,VEGFR,Apoptosis,Autophagy}

> <classes>
{MAPK,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11656518}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 N   0  0
   -5.2004   -2.9933    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8985    2.2508    0.0000 C   0  0
    5.1983    3.0013    0.0000 C   0  0
    5.1978    4.5013    0.0000 C   0  0
    6.4970    3.7519    0.0000 C   0  0
    6.4978    2.2521    0.0000 O   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4398    0.0000 N   0  0
    4.4674   -5.8782    0.0000 O   0  0
    3.2310   -6.7275    0.0000 N   0  0
    2.0412   -5.8141    0.0000 C   0  0
    0.6003   -6.2309    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 10 19  2  0
 19  3  1  0
 19  6  1  0
  7 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29397

> <plate>
HYCPK24644

> <well>
O15

> <supplier_cmpd_name>
GSK-690693

> <ctcr_id>
7090

> <supplier_cmpd_id>
HY-10249

> <smiles>
CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N

> <pd_targets>
{PRKACB,ULK1,KIT,RPS6KA4,PRKD1,PKNB,PKN2,ULK2,PRKG2,MAP3K19,PRKACA,PRKD3,TAOK3,NUAK2,PIM2,MELK,LATS2,HIPK1,PAK5,AKT1,PRKCH,PRKCE,PRKAA2,DAPK3,ROCK1,AKT2,ROCK2,AKT3,GSK3B,DAPK1,HIPK3,RET,PRKCI,PAK1,PDG
FRB,PRKG1,PAK4,PRKX,EIF2AK2,CLK2,CAMK4,MAP3K3,PIM1,SGK3,CAMK1D,HIPK2,STK36,NLK,PAK6,TAOK1,PIM3,PIP5K1C,CIT,TAOK2,STK26,GSK3A,GRK7,PKN1,PRKCD,RPS6KA5,RPS6KA1,GRK1,DCLK1,PAK2,DCLK3,CHEK2,MAP3K2,NUAK1,PR
KCQ,MARK2,SIK2,PRKCB,PRKCA,PRKCG,PRKCZ,PRKACG}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","AGC protein kinase group","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","STE protein kinase group","CMGC protein kinas
e group","AGC protein kinase PKA family","Other protein kinase ULK family","Tyrosine protein kinase PDGFR family","AGC protein kinase RSK family","CAMK protein kinase PKD family","AGC protein kinase P
KN family","AGC protein kinase PKG family","STE protein kinase STE11 family","STE protein kinase STE20 family","CAMK protein kinase CAMK1 family","CAMK protein kinase PIM family","AGC protein kinase N
DR family","CMGC protein kinase DYRK family","AGC protein kinase AKT family","AGC protein kinase PKC family","CAMK protein kinase DAPK family","AGC protein kinase DMPK family","CMGC protein kinase GSK
 family","Tyrosine protein kinase Ret family","Other protein kinase PEK family","CMGC protein kinase CLK family","AGC protein kinase SGK family","CMGC protein kinase MAPK family","AGC protein kinase G
RK family","CAMK protein kinase DCAMK1 family","CAMK protein kinase RAD53 family","AGC protein kinase MSK subfamily","STE protein kinase TAO subfamily","CAMK protein kinase NuaK subfamily","CAMK prote
in kinase MELK subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase PAKB subfamily","AGC protein kinase PKC eta subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase ROCK 
subfamily","AGC protein kinase PKC iota subfamily","STE protein kinase PAKA subfamily","Other protein kinase PKR","STE protein kinase MEKK2","CMGC protein kinase nmo subfamily","AGC protein kinase CRI
K subfamily","STE protein kinase YSK subfamily","AGC protein kinase GRK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MARK subfamily","CAM
K protein kinase QIK subfamily","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","Protein kinase A (PKA) family","Other protein kinases","TK: Tyrosine kinase","R
SK family","Protein kinase D (PKD) family","Protein kinase N (PKN) family","Protein kinase G (PKG) family","STE20 family","CAMK-like (CAMKL) family","PIM family","NDR family","Dual-specificity tyrosin
e-(Y)-phosphorylation regulated kinase (DYRK) family","Akt (Protein kinase B","PKB) family","Protein kinase C (PKC) family","Death-associated kinase (DAPK) family","DMPK family","Glycogen synthase kin
ase (GSK) family","CLK family","CAMK1 family","STE11 family","SGK family","Mitogen-activated protein kinases (MAP kinases)","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","G
 protein-coupled receptor kinases (GRKs)","DCAMKL family","Unc-51-like kinase (ULK) family","Receptor tyrosine kinases (RTKs)","MSK subfamily","STE20 subfamily","TAO subfamily","NuaK subfamily","MELK 
subfamily","HIPK subfamily","PAKB subfamily","Eta subfamily","AMPK subfamily","Rho kinase","GSK subfamily","Iota subfamily","PAKA subfamily","PEK family","nmo subfamily","Other DMPK family kinases","Y
SK subfamily","Opsin/rhodopsin kinases","Delta subfamily","RSK subfamily","CHK1 subfamily","MARK subfamily","QIK subfamily","Alpha subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ty
pe XIV RTKs: RET","Other PEK family kinases"}

> <pathway_reactome>
{"Signal Transduction",Autophagy,Disease,"Developmental Biology",Metabolism,"Cell Cycle","Gene expression (Transcription)","Immune System","Programmed Cell Death",Hemostasis,"Transport of small molecu
les","Intracellular signaling by second messengers",Macroautophagy,"Diseases of signal transduction by growth factor receptors and second messengers","Nervous system development","Metabolism of lipids
","Signaling by Rho GTPases","MAPK family signaling cascades",Mitotic,"Signaling by Hippo","RNA Polymerase II Transcription","Signaling by GPCR","Innate Immune System",Apoptosis,"Signaling by Receptor
 Tyrosine Kinases","Infectious disease","Death Receptor Signalling","Platelet homeostasis","Disorders of Developmental Biology","Cytokine Signaling in Immune system","Ion channel transport","Signaling
 by WNT","DAG and IP3 signaling","Selective autophagy","Signaling by KIT in disease","Axon guidance","Sphingolipid metabolism","RHO GTPase Effectors","MAPK1/MAPK3 signaling","Mitotic G2-G2/M phases","
Generic Transcription Pathway","GPCR downstream signalling","Fcgamma receptor (FCGR) dependent phagocytosis","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Insulin recep
tor","SARS-CoV Infections","p75 NTR receptor-mediated signalling","PIP3 activates AKT signaling","Nitric oxide stimulates guanylate cyclase","Leishmania infection","Influenza Infection","Disorders of 
Nervous System Development","Signaling by Interleukins","FLT3 signaling in disease","Stimuli-sensing channels","Beta-catenin independent WNT signaling","M Phase","Apoptotic execution phase","Toll-like
 Receptor Cascades","HIV Infection","CaM pathway",Mitophagy,"Drug resistance of KIT mutants","L1CAM interactions","Sphingolipid de novo biosynthesis","RHO GTPases activate PKNs","RAF/MAP kinase cascad
e","G2/M Transition","Transcriptional Regulation by TP53","Signaling by ROBO receptors","G alpha (z) signalling events","Role of phospholipids in phagocytosis","Caspase activation via Dependence Recep
tors in the absence of ligand","Semaphorin interactions","Insulin receptor signalling cascade","SARS-CoV-1 Infection","RET signaling","p75NTR signals via NF-kB","EPH-Ephrin signaling","Negative regula
tion of the PI3K/AKT network","cGMP effects","Leishmania parasite growth and survival","NS1 Mediated Effects on Host Pathways","Pervasive developmental disorders","Interleukin-1 family signaling","Sig
naling by FLT3 ITD and TKD mutants","Ca2+ pathway","Mitotic Metaphase and Anaphase","RHO GTPases activate CIT","Apoptotic cleavage of cellular proteins","G alpha (i) signalling events","Toll Like Rece
ptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Mitotic Prophase","Calmodulin induced events","Receptor Mediated Mitophagy","Dasatinib-resistant KIT mutants","Recycling pathway of L1","RAS 
processing","Centrosome maturation","Regulation of TP53 Activity","Activation of RAC1","Sema4D in semaphorin signaling","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","p75
NTR recruits signalling complexes","EPHB-mediated forward signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favouring Leishmania parasite infection","Inhibition o
f PKR","Loss of function of MECP2 in Rett syndrome","Interleukin-1 signaling","STAT5 activation downstream of FLT3 ITD mutants","Mitotic Anaphase","SEMA3A-Plexin repulsion signaling by inhibiting Inte
grin adhesion","Visual phototransduction","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","MyD88 cascade initiated on plasma membrane","The role of Ne
f in HIV-1 replication and disease pathogenesis","Nuclear Envelope Breakdown","PKA-mediated phosphorylation of CREB","Loss of proteins required for interphase microtubule organization from the centros
ome","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Expression and Degradation","Sema4D induced cell migration and growth-cone collapse","PI3K Cascade","Replication of the S
ARS-CoV-1 genome","ADORA2B mediated anti-inflammatory cytokines production","Loss of phosphorylation of MECP2 at T308","Separation of Sister Chromatids","The phototransduction cascade","MAP kinase act
ivation","Nef and signal transduction","Depolymerisation of the Nuclear Lamina","PKA activation","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","PKB-mediated events",Inactivat
ion,"recovery and regulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","PDE3B signalling","CREB phosphorylation"}

> <broad_targets>
{AKT1,AKT2,AKT3,PAK4,PAK6,PAK7,PRKCQ,PRKG1,PRKX}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{937174-76-0,937174760,GSK690693,GSK-690693,"GSK 690693",UNII-GWH480321B,UNIIGWH480321B,CHEBI:90677,GWH480321B,C21H27N7O3,G93,"compound 3g (PMID 18800763)",SCHEMBL310452,CHEMBL494089,GTPL5196,"pan-Akt
 inhibitor GS690693","panAkt inhibitor GS690693",BDBM25013,AOB6674,DTXSID60239551,EX-A031,EXA031,SYN1043,B,SY-690693,S1113}

> <pdid>
PD011131

> <targets>
{AKT1,2,3,Akt,AMPK,Autophagy}

> <classes>
{Autophagy,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{16725726}

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 C   0  0
    2.8629   -6.1484    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    4.6570   -4.2662    0.0000 O   0  0
    5.0099   -2.8075    0.0000 C   0  0
    6.4493   -2.3827    0.0000 C   0  0
    6.8041   -0.9252    0.0000 C   0  0
    8.2436   -0.5037    0.0000 C   0  0
    9.3285   -1.5395    0.0000 C   0  0
    8.9738   -2.9970    0.0000 C   0  0
    7.5343   -3.4186    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -4.7449   -0.2644    0.0000 C   0  0
   -5.9313   -1.1822    0.0000 C   0  0  1  0  0  0
   -5.0135   -2.3686    0.0000 C   0  0
   -7.4136   -0.9899    0.0000 C   0  0
   -7.9915    0.3952    0.0000 N   0  0
   -9.4418    0.7246    0.0000 C   0  0
   -9.5602    2.2199    0.0000 C   0  0
   -8.1746    2.7945    0.0000 C   0  0
   -7.1999    1.6544    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  2  0
 23 10  1  0
  9 24  1  0
 24  2  1  0
 24  6  2  0
 25  7  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 27 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END
> <name>
CCI_2022

> <id>
29398

> <plate>
HYCPK24639

> <well>
K20

> <supplier_cmpd_name>
NVP-ADW742

> <ctcr_id>
7100

> <supplier_cmpd_id>
HY-10252

> <smiles>
Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[C@H]5C[C@@H](C5)CN6CCCC6

> <pd_targets>
{IGF1R,INSR,KIT,AURKA,FLT3,FLT1,CHEK2,PRKD2,RPS6KB1,MARK3,MARK2,CDC42BPA,LIMK1,KDR,LCK,FGFR1,ERBB4,BLK,SRC,STK3,CSNK1D,ROCK2,FLT4,LYN,ROCK1,PLK4,CSF1R,PRKCD,AURKB,NEK2,ACVR1,PDPK1,PIK3CG,FGFR4,EGFR,PD
GFRA,FGFR2,RET,GSC2,KCNH2,BTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family","Other protein kinase group","CAMK protein kinase group","AGC protein kinase group","TKL protein kinase 
group","STE protein kinase group","CK1 protein kinase group","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","Tyrosine protein kinase VEGFR family","CAMK protein kinase RAD53 
family","CAMK protein kinase PKD family","AGC protein kinase RSK family","CAMK protein kinase CAMK1 family","AGC protein kinase DMPK family","TKL protein kinase LISK family","Tyrosine protein kinase S
rc family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase EGFR family","STE protein kinase STE20 family","CK1 protein kinase CK1 family","Other protein kinase PLK family","AGC protein 
kinase PKC family","Other protein kinase NEK family","AGC protein kinase p70 subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase GEK subfamily","TKL protein kinase LIMK subfamily","STE
 protein kinase MST subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase PKC delta subfamily","Ion channel",Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated po
tassium channel","TKL protein kinase STKR family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Ret family","Tyrosine protein kinase Tec family","TKL protein kinase STKR1"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family",Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmo
dulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Other protein kinases","CAMK-like
 (CAMKL) family","Protein kinase D (PKD) family","RSK family","DMPK family","TKL: Tyrosine kinase-like","STE20 family","Casein kinase 1 (CK1) family","Protein kinase C (PKC) family","Aurora kinase (Au
r) family","CHK1 subfamily","p70 subfamily","MARK subfamily","GEK subfamily","LIM domain kinase (LISK) family","Non-receptor tyrosine kinases (nRTKs)","MST subfamily","Rho kinase","Polo-like kinase (P
LK) family","Delta subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth fact
or) receptor family","LIMK subfamily","Src family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Ion channels","Voltage-g
ated ion channels","Lipid modifying kinases","Potassium channels","PDK1 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Voltage-gated potassium channels","Receptor serine/threonine ki
nase (RSTK) family","Type I receptor serine/threonine kinases","Type XIV RTKs: RET","Tec family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","PIP3 activates AKT s
ignaling","IGF1R signaling cascade","Negative regulation of the PI3K/AKT network","IRS-related events triggered by IGF1R",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Disease,"Gene expression (Tra
nscription)",Metabolism,"Developmental Biology","Neuronal System","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Met
abolism of lipids","MTOR signalling","Nervous system development","Infectious disease","Transmission across Chemical Synapses","Signaling by Hippo",Mitotic,"Signaling by KIT in disease","Generic Trans
cription Pathway","Signaling by Insulin receptor","Signaling by VEGF","Sphingolipid metabolism","mTORC1-mediated signalling","Oncogenic MAPK signaling","Axon guidance","HIV Infection","Signaling by FG
FR in disease","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRKs","Mitotic G2-G2/M phases","Leishmania infection","DAG and IP3 signaling","M Phase","Regulation of m
itotic cell cycle","Drug resistance of KIT mutants","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","VEGF ligand-receptor interactions","Sphingolipid de novo biosynthesis","
Signaling by RAS mutants","Semaphorin interactions","VEGFA-VEGFR2 Pathway","Host Interactions of HIV factors","Signaling by FGFR1 in disease","Activation of NMDA receptors and postsynaptic events","Tr
anscriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","G2/M Transition","Leishmania parasite growth and survival","Transcriptional Regulation by VENTX","CaM pathway","Mitotic Metaphase and An
aphase","APC/C-mediated degradation of cell cycle proteins","Dasatinib-resistant KIT mutants","Regulation of TP53 Activity","IRS-mediated signalling","VEGF binds to VEGFR leading to receptor dimerizat
ion","Signaling downstream of RAS mutants","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","The role of Nef in HIV-1 replication and disease pathogenesis","FGFR1 mutant receptor 
activation","Post NMDA receptor activation events","RUNX1 regulates transcription of genes involved in BCR signaling","Signalling to ERKs","Centrosome maturation","Anti-inflammatory response favouring
 Leishmania parasite infection","Calmodulin induced events","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Phosp
horylation","PI3K Cascade","Regulation of TP53 Expression and Degradation","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruitin
g them to clathrin adapters","Signaling by activated point mutants of FGFR1","Long-term potentiation","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the ce
ntrosome","FCGR3A-mediated IL10 synthesis","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation",
"p38MAPK events","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","APC-Cdc20 mediated degradation of Nek
2A","Muscle contraction","Signaling by GPCR","Cardiac conduction","Phospholipid metabolism","Signaling by FGFR","GPCR downstream signalling","Signaling by PDGFR in disease","Phase 3 - rapid repolarisa
tion","PI Metabolism","Signaling by FGFR4","G alpha (q) signalling events","Drug resistance of PDGFR mutants","Signaling by FGFR2 in disease","RET signaling","Parasite infection","Synthesis of PIPs at
 the plasma membrane","Downstream signaling of activated FGFR4","Gastrin-CREB signalling pathway via PKC and MAPK","Imatinib-resistant PDGFR mutants","FGFR2 mutant receptor activation","Leishmania pha
gocytosis","FRS-mediated FGFR4 signaling","EGFR Transactivation by Gastrin","Activated point mutants of FGFR2","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{IGF1R,INSR}

> <broad_moa>
{"IGF-1 inhibitor"}

> <synonyms>
{NVP-ADW742,NVPADW742,475488-23-4,475488234,ADW-742,ADW742,475489-15-7,475489157,UNII-MXS2N5862L,UNIIMXS2N5862L,CHEMBL399021,cis-NVP-ADW742,cisNVPADW742,"GSK 621659A",MXS2N5862L,C28H31N5O,GSK-552602A,
GSK552602A,Kinome_2540,Kinome2540,Kinome-2540,"Kinome 2540",SCHEMBL95142,cc-532,cc532,"NVP ADW 742",NVP-ADW742/,NVPADW742/,SCHEMBL1983470,SCHEMBL1983472,CHEMBL1988370,DTXSI,S1088}

> <pdid>
PD003523

> <targets>
{NULL,IGF-1R}

> <classes>
{}

> <pubchem_cids>
{9825149}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -1.3101    6.7502    0.0000 N   0  0
   -2.6024    2.9967    0.0000 C   0  0
   -3.9001    2.2444    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  3  0
M  END
> <name>
CCI_2022

> <id>
29399

> <plate>
HYCPK24639

> <well>
K8

> <supplier_cmpd_name>
AG1024

> <ctcr_id>
6612

> <supplier_cmpd_id>
HY-10253

> <smiles>
CC(C)(C)c1cc(cc(Br)c1O)C=C(C#N)C#N

> <pd_targets>
{IGF1R,CISD1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events triggered by IGF1R"}

> <broad_targets>
{IGF1R}

> <broad_moa>
{"insulin growth factor receptor inhibitor"}

> <synonyms>
{567807,65678-07-1,65678071,ag1024,AG-1024,AG1024,"Tyrphostin AG 1024","AG 1024",2-(3-bromo-5-tert-butyl-4-hydroxybenzylidene)malononitrile,2(3bromo5tertbutyl4hydroxybenzylidene)malononitrile,2-(3-Bro
mo-5-(tert-butyl)-4-hydroxybenzylidene)malononitrile,2(3Bromo5(tertbutyl)4hydroxybenzylidene)malononitrile,2-((3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene)propanedinitri,2((3bromo5tertbutyl4hydro
xyphenyl)methylidene)propanedinitri,T2693,"EMD 121767",121767}

> <pdid>
PD011045

> <targets>
{Apoptosis,IGF-1R,Insulin Receptor}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{2044}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -5.1904   -6.0073    0.0000 I   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
    0.0058   -6.0039    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
29400

> <plate>
HYCPK24644

> <well>
B12

> <supplier_cmpd_name>
PD0325901

> <ctcr_id>
2413

> <supplier_cmpd_id>
HY-10254

> <smiles>
OCC(O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F

> <pd_targets>
{MAP2K2,MAP2K1,BRAF,MAPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","STE protein kinase STE7 family","TKL protein kinase RAF family","CMGC protein kinase 
MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"STE7 family","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","RAF family","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by NTRK1 (TRKA)","Toll Like Recepto
r 5 (TLR5) Cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Prolonged ERK activation events","MAP kinase activation","Frs2-mediated activation","ARMS-mediated activation","M
APK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{"N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide","N(2,3dihydroxypropoxy)3,4difluoro2(2fluoro4iodoanilino)benzamide",391209-97-5,391209975,SCHEMBL453656,CHEMBL450775,CHEBI:9
4389,HMS3244G07,HMS3244G08,HMS3244H07,HMS3295C05,HMS3654C09,BCP01841,MFCD09909925,AKOS015896067,ES-0007,ES0007,NCGC00189075-02,NCGC0018907502,AC-,AC,S1036,PD0325901}

> <pdid>
PD006105

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{10206158}

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
   -6.4717  -14.5676    0.0000 C   0  0
   -6.0099  -13.1405    0.0000 C   0  0
   -4.5425  -12.8257    0.0000 N   0  0
   -3.5342  -13.9374    0.0000 C   0  0
   -2.0679  -13.6212    0.0000 C   0  0
   -4.0804  -11.3978    0.0000 C   0  0
   -2.6130  -11.0830    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 N   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
    8.9536   -4.6590    0.0000 O   0  0
    8.9536   -6.1590    0.0000 C   0  0  1  0  0  0
    7.6536   -6.9090    0.0000 C   0  0
    6.3536   -6.1590    0.0000 C   0  0
    6.3536   -4.6590    0.0000 O   0  0
    5.0543   -6.9086    0.0000 O   0  0
   10.2536   -6.9090    0.0000 C   0  0
   10.2536   -8.4090    0.0000 O   0  0
   11.5529   -6.1594    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 17  1  0
 27 21  1  0
 15 28  2  0
 28 11  1  0
 28 29  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
CCI_2022

> <id>
29401

> <plate>
HYCPK24639

> <well>
A3

> <supplier_cmpd_name>
Sunitinib

> <ctcr_id>
7456

> <supplier_cmpd_id>
HY-10255A

> <smiles>
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C.O[C@@H](CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sunitinib malate",341031-54-7,341031547,Sutent,"SU011248 L-malate salt","SU011248 Lmalate salt",PHA-290940AD,PHA290940AD,UNII-LVX8N1UT73,UNIILVX8N1UT73,SU010398,"SU 011248",SU-11248,SU11248,LVX8N1UT
73,"SU-011248 L-malate salt",SU011248,MFCD08282795,SU-010398,"SU 11248","Sunitinib malate (USAN)","PDGF TK antagonist",S1042,sunitinib,"Sunitinib Malate"}

> <pdid>

> <targets>
{VEGFR-PDGFR,c-Kit,Flt,VEGFR,PDGFR}

> <classes>
{}

> <pubchem_cids>
{6456015}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.3982    2.8054    0.0000 Cl  0  0
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -6.9619    8.6141    0.0000 F   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 N   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 13 21  2  0
 21 22  1  0
 22 11  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
29402

> <plate>
HYCPK24644

> <well>
B8

> <supplier_cmpd_name>
SB 203580 (hydrochloride)

> <ctcr_id>
1865

> <supplier_cmpd_id>
HY-10256A

> <smiles>
Cl.C[S](=O)c1ccc(cc1)c2[nH]c(c3ccc(F)cc3)c(n2)c4ccncc4

> <pd_targets>
{TNNI3K,GSK3B,RPS6KA6,MAPK14,MAPK11,MAPK12,MAPK13,TGFBR1,ACVR1B,LCK,TYK2,NLK,KMT2A,MEN1,HSD17B10,CSNK1A1,RAF1,MAPK9,EGFR,CYP2D6,TTK,RIPK2,GAK,CSNK1D,BRAF,MAP2K1,MAP2K2,CYP1A2,CYP3A4,HTR4,FRK,MAPK10,ST
K36,PTK6,SLK,TNIK,CDC42BPG,CDPK1,TXK,CDC42BPB,MAPK-1,RPS6KA1,EPHA6,SRC,MAPK1,STK32B,LEF,ERBB4,ALDH1A1,EPHB2,CSNK1E,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,CYP2C9,CYP2C19,MAPK
8,MAP4K4,MET,CIT,COQ8B,TGFBR2,PTGS1,ABL1,SIK2,KDM4E,SIK3,STK32A,ALOX5,TEK,DDR2,P2RX7,DDR1,ALOX15,HPGD,MAP2K5,FLT4,MAP3K20,CSNK1A1L,CDC42BPA,GCGR,PRKACA,PRKACB,PRKACG,TSHR,MINK1,BMPR1B,PIP5K1C,PRKD2,EP
HB6,TBXAS1,PDE5A,ADORA1,ADORA2A,CHRM1,ERBB2,TYR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Ion channel","Unclassified protein",Kinase,Reader,Oxidoreductase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,"Ligand-gat
ed ion channel","Family B G protein-coupled receptor",Transferase,Phosphodiesterase,"Protein Kinase",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Small
 molecule receptor (family A GPCR)","Metallo protease","Lysine demethylase","P2X receptor","Peptide receptor (family B GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 5","Phosphodies
terase 5","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","Cytochrome P450 family 2D","Other protein kinase group
","STE protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Atypical protein kinase group","CAMK 
protein kinase group","Jumonji domain-containing","Glucagon-like receptor","Glycohormone receptor","Cytochrome P450 family 5A","Phosphodiesterase 5A","Nucleotide-like receptor (family A GPCR)","TKL pr
otein kinase MLK family","CMGC protein kinase GSK family","AGC protein kinase RSK family","CMGC protein kinase MAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyros
ine protein kinase JakA family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase EGFR family","Cytochrome P450 2D6","Other protein kinase TTK family","TKL prote
in kinase RIPK family","Other protein kinase NAK family","STE protein kinase STE7 family","Cytochrome P450 1A1","Cytochrome P450 3A4","Serotonin receptor","Other protein kinase ULK family","STE protei
n kinase STE20 family","AGC protein kinase DMPK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","AGC protein kinase YANK family","Metallo protease M34 family","AGC pr
otein kinase PKC family","Cytochrome P450 2C9","Cytochrome P450 2C19","Tyrosine protein kinase Met family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Abl family","CAMK protein kina
se CAMK1 family","Tyrosine protein kinase Tie family","Tyrosine protein kinase DDR family","Tyrosine protein kinase VEGFR family","Glucagon receptor","AGC protein kinase PKA family","CAMK protein kina
se PKD family","Cytochrome P450 5A1","Adenosine receptor","Acetylcholine receptor","TKL protein kinase HH498 subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase p38 subfamily","TKL prot
ein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","CMGC protein kinase JNK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","AGC protein kinase GEK 
subfamily","CMGC protein kinase ERK1","AGC protein kinase PKC alpha subfamily","AGC protein kinase CRIK subfamily","Atypical protein kinase ABC1-A subfamily","TKL protein kinase STKR Type 2 subfamily"
,"CAMK protein kinase QIK subfamily","TKL protein kinase MLK subfamily","CK1 protein kinase CK1-a"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Ligand-gated ion cha
nnels","Cyclic nucleotide turnover/signalling","1.-.-.- Oxidoreductases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase
 1","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","5-Hydroxytryptamine receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,Cyclooxygenase,"CA
MK: Calcium/calmodulin-dependent protein kinases","1.14.11.- Histone demethylases",Lipoxygenases,"P2X receptors","Prostaglandin synthases","Glucagon receptor family","Glycoprotein hormone receptors","
Lipid modifying kinases",CYP5,"CYP7 and CYP8 families",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Adenosine receptors","Acetylcholine receptors (muscarinic)","TKL: Tyrosine kinase-like","Gly
cogen synthase kinase (GSK) family","RSK family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Other protein kinases","STE20 family","DMPK fam
ily","YANK family","STE7 family","ABC1 family","CAMK-like (CAMKL) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Protein kinase D (PKD) family","Mixed Lineage Kinas
e (MLK) family","GSK subfamily","RSK subfamily","p38 subfamily","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","nmo subfamily","RAF family","JNK subfamily","R
eceptor tyrosine kinases (RTKs)","TTK family","Receptor interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Unc-51-like kinase (ULK) family","SLK subfamily","MSN subfamily
","GEK subfamily","ERK subfamily","Other DMPK family kinases","ABC1-B subfamily","QIK subfamily","HH498 subfamily","Type I receptor serine/threonine kinases","Src family","Janus kinase (JakA) family",
"Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","Type XIII RTKs: Ephrin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II receptor seri
ne/threonine kinases","Abl family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVI RTKs: DDR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family","MLK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Immune System","Developmental Biology","Signal Transduction",Metabolism,"Vesicle-mediated transport","Cell Cycle","Cellular responses to external stimuli","Extracellular ma
trix organization",Hemostasis,"Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Si
gnaling by NODAL","Cytokine Signaling in Immune system","Signaling by WNT","Metabolism of amino acids and derivatives","MAPK family signaling cascades","Signaling by GPCR","Biological oxidations","Sig
naling by Receptor Tyrosine Kinases","Membrane Trafficking",Mitotic,"Metabolism of lipids","Intracellular signaling by second messengers","Cellular responses to stress","Nervous system development","S
ignaling by Rho GTPases","Non-integrin membrane-ECM interactions","Signaling by TGFB family members","Platelet homeostasis","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Toll-like Receptor Cascades","Signaling by TGF-beta Receptor Complex in Cancer","Regulation of signaling by NODAL","HIV Infection","Interferon Signaling","Beta-catenin independent WNT sig
naling","Branched-chain amino acid catabolism","Signaling by WNT in cancer","MAPK1/MAPK3 signaling","GPCR downstream signalling","Phase I - Functionalization of compounds","Signaling by NTRKs","trans-
Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tra
nsition","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Axon guidance","Uptake and actions of bacterial toxins","RHO GTPase Effectors","Fatty acid metabolism","Signaling by VEGF","Sign
aling by BMP","Sphingolipid metabolism","Nitric oxide stimulates guanylate cyclase","GPCR ligand binding","Melanin biosynthesis","SARS-CoV-1 Infection","Activation of NMDA receptors and postsynaptic e
vents","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer","Host Interactions of HIV factors","Interferon alpha/beta signaling","Ca2+ pathway","Signaling by AMER1 mutants","R
AF/MAP kinase cascade","G alpha (q) signalling events","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","Golgi Associated Vesicle Biogenesis","G2/M Transition","Biosynthesis 
of DHA-derived SPMs","Leishmania parasite growth and survival","PTEN Regulation","G1 Phase","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","EPH-Ephrin signaling","Uptake and 
function of anthrax toxins","Ethanol oxidation","Semaphorin interactions","RHO GTPases activate CIT","Arachidonic acid metabolism","Parasite infection","Biosynthesis of DPA-derived SPMs","Cell recruit
ment (pro-inflammatory response)","VEGF ligand-receptor interactions","Sphingolipid de novo biosynthesis","cGMP effects","Class A/1 (Rhodopsin-like receptors)","SARS-CoV-1 Genome Replication and Trans
cription","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","The role of Nef in HIV-1 replication and disease pathog
enesis","Regulation of IFNA signaling","Truncations of AMER1 destabilize the destruction complex","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK",Xenobiotics,"
Signalling to ERKs","Centrosome maturation","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of PTEN stability and activity","Cyclin D associ
ated events in G1","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Leishmania phagocyt
osis","Biosynthesis of DPAn-3 SPMs","Purinergic signaling in leishmaniasis infection","Biosynthesis of D-series resolvins","Signalling to ERK5","VEGF binds to VEGFR leading to receptor dimerization","
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion",Eicosanoids,"Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Replication of the SARS-CoV-1 genome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Neg
ative feedback regulation of MAPK pathway","EGFR Transactivation by Gastrin","CYP2E1 reactions","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the centroso
me","Prolonged ERK activation events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","
Long-term potentiation","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derive
d protectins and resolvins","Adenosine P1 receptors","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","RSK activation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","Frs2-mediated ac
tivation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,ALOX5,CHEK1,CYP2D6,CYP3A4,GAK,GSK3B,LCK,MAPK1,MAPK10,MAPK11,MAPK12,MAPK14,MAPK8,MAPK9,PRKCA,RAF1,RIPK2,ROCK1,RPS6KB1,SGK1,SRC,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"SB 203580 HYDROCHLORIDE",869185-85-3,869185853,"SB 203580 (hydrochloride)","SB203580 hydrochloride","RWJ 64809 hydrochloride","SB 2035850","SB 203580, Hydrochloride",SR-01000597367,SR01000597367,Pub
Chem24446,sb203580-hydrochloride,sb203580hydrochloride,C21H16FN3OS.ClH,SCHEM,1402,"SB 203580 hydrochloride"}

> <pdid>
PD004782

> <targets>
{"p38 MAPK",Autophagy,Mitophagy}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{16760644}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 F   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -1.3124    8.2450    0.0000 Cl  0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 O   0  0
   -2.6531   -3.1237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 26 27  1  0
 27 28  2  0
 28 10  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END
> <name>
CCI_2022

> <id>
29403

> <plate>
HYCPK24645

> <well>
C18

> <supplier_cmpd_name>
Afatinib

> <ctcr_id>
1768

> <supplier_cmpd_id>
HY-10261

> <smiles>
CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4

> <pd_targets>
{PHKG1,PHKG2,MAPK14,MAP2K5,TXK,EPHA6,BLK,MAPK9,DYRK2,EPHB6,ABL1,EGFR,ERBB2,STK10,FLT3,MET,AXL,CSNK1E,ERBB3,MAPK10,HIPK4,ERBB4,SLK,RPS6KA6,STK17A,GAK,SBK1,FRK,HCK,CIT,DYRK1A,DYRK1B,SRC,LCK,MKNK2,MKNK1,
IRAK1,RIPK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","TK protein kinase group","CK1 protein kinase group","AGC prot
ein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase PHk family","CMGC protein kinase MAPK family","STE protein kinase STE7 family","Tyrosine protein kinase T
ec family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src family","CMGC protein kinase DYRK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","STE p
rotein kinase STE20 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Axl family","CK1 protein kinase CK1 family","AGC protein kinase RSK fam
ily","CAMK protein kinase DAPK family","Other protein kinase NAK family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","CAMK protein kinase MAPKAPK family","TKL protein kinase IR
AK family","TKL protein kinase RIPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase SLK subfamily","CMGC prote
in kinase HIPK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7",
"Sterile 11","Sterile 20 kinases","Receptor kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases
)","STE7 family","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Casein kinase 1 (CK1) family","RSK family","Death-associated kinas
e (DAPK) family","Other protein kinases","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor ty
rosine kinases (RTKs)","JNK subfamily","Dyrk2 subfamily","SLK subfamily","HIPK subfamily","RSK subfamily","Numb-associated kinase (NAK) family","NKF1 family","Other DMPK family kinases","Dyrk1 subfami
ly","MKN subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Receptor interacting protein kinase (RIPK) family","Tec family","Type XIII RTKs: Ephrin receptor family","Src family","Abl
 family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTK
s: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction","Developmental Biology","Gene expression (Transcription)",Disease,"Cell Cycle","Neuronal System","Vesicle-mediated transport","Metabolism of carbohydr
ates","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR",Mitotic,"Intracellular sig
naling by second messengers","Transmission across Chemical Synapses","Membrane Trafficking","Signaling by Rho GTPases","Glycogen metabolism","Toll-like Receptor Cascades","Signaling by NTRKs","Fc epsi
lon receptor (FCERI) signaling","Axon guidance","Generic Transcription Pathway","Leishmania infection","GPCR downstream signalling","Neutrophil degranulation","Signaling by Insulin receptor","Signalin
g by VEGF","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","HIV Infection","RHO GTPase E
ffectors","Mitotic G1 phase and G1/S transition","Signaling by FGFR","Glycogen breakdown (glycogenolysis)","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","FCERI mediated Ca+2 mobili
zation","EPH-Ephrin signaling","Transcriptional regulation by RUNX1","Transcriptional Regulation by TP53","Parasite infection","G alpha (q) signalling events","Semaphorin interactions","Insulin recept
or signalling cascade","VEGFA-VEGFR2 Pathway","G2/M Transition","Negative regulation of the PI3K/AKT network","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesi
s","PTEN Regulation","Host Interactions of HIV factors","RHO GTPases activate CIT","G0 and Early G1","Signaling by FGFR4","MyD88 cascade initiated on plasma membrane","Signalling to ERK5","EPHA-mediat
ed growth cone collapse","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of TP53 Activity","EPHB-mediated forward signaling","Leishmania phagocytosis","Gastrin-CREB sign
alling pathway via PKC and MAPK","Sema4D in semaphorin signaling","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Post NMDA receptor activation even
ts","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Negative regulation of FGFR4 signaling","MAP kinase activation","R
egulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","PI3K Cascade","Sema4D med
iated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","CREB1 phosphorylation through NMDA receptor-mediated activat
ion of RAS signaling","Nef and signal transduction","Signalling to RAS","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry 
regulation of FGF signaling","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","RSK activation","p38MAPK events","Nef Mediated CD4 Down-regulation","activat
ed TAK1 mediates p38 MAPK activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{SCHEMBL185621,ANW-73780,ANW73780,ANW-74863,ANW74863,NCGC00185000-02,NCGC0018500002,NCGC00185000-03,NCGC0018500003,Q27166502,T2303,Afatinib,BIBW2992}

> <pdid>
PD003240

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{}

> <pubchem_cids>
{57519523}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -0.2065   -5.5489    0.0000 N   0  0
    0.6394   -6.7886    0.0000 C   0  0
    2.1361   -6.6769    0.0000 C   0  0  1  0  0  0
    2.7869   -5.3254    0.0000 O   0  0
    2.9820   -7.9166    0.0000 C   0  0
    4.4780   -7.8071    0.0000 C   0  0
    5.3209   -9.0479    0.0000 C   0  0
    4.6678  -10.3982    0.0000 C   0  0
    3.1718  -10.5078    0.0000 C   0  0
    2.5188  -11.8582    0.0000 Cl  0  0
    2.3289   -9.2671    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
29404

> <plate>
HYCPK24639

> <well>
O5

> <supplier_cmpd_name>
BMS-536924

> <ctcr_id>
7612

> <supplier_cmpd_id>
HY-10262

> <smiles>
Cc1cc(cc2[nH]c(nc12)c3c(O)nccc3NC[C@@H](O)c4cccc(Cl)c4)N5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MS53692,BMS-536924,BMS536924,468740-43-4,468740434,"BMS 536924",UNII-40E3AZG1MX,UNII40E3AZG1MX,CHEMBL401930,40E3AZG1MX,CS-0117,CS0117,HY-10262,HY10262,cc-534,cc534,MLS006011171,SCHEMBL4132577,SCHEMBL
15974144,BDBM27879,CHEBI:91454,BCP02116,EX-A4566,EXA4566,ZINC6718468,2278AH,ABP000159,NSC761760,s1012,AKOS0,S1012}

> <pdid>

> <targets>
{IGF-1R}

> <classes>
{}

> <pubchem_cids>
{135440466}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8570    1.2946    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 N   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 C   0  0
   -9.6042   -0.0082    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 C   0  0
   -7.3563   -3.9074    0.0000 N   0  0
   -8.1086   -5.2061    0.0000 C   0  0
   -9.6086   -5.2036    0.0000 O   0  0
   -7.3608   -6.5074    0.0000 C   0  0
   -5.8608   -6.5100    0.0000 O   0  0
   -8.1131   -7.8061    0.0000 N   0  0
   -7.3653   -9.1074    0.0000 C   0  0
   -8.1152  -10.4065    0.0000 C   0  0
   -7.3653  -11.7056    0.0000 C   0  0
   -5.8653  -11.7056    0.0000 C   0  0
   -5.1153  -13.0046    0.0000 Cl  0  0
   -5.1152  -10.4065    0.0000 C   0  0
   -5.8652   -9.1075    0.0000 N   0  0
  -10.3574    1.2900    0.0000 C   0  0
   -9.6097    2.5904    0.0000 O   0  0
  -11.8582    1.2878    0.0000 N   0  0
  -12.6109    2.5853    0.0000 C   0  0
  -12.6059   -0.0126    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10  2  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 16 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
M  END
> <name>
CCI_2022

> <id>
29405

> <plate>
HYCPK24633

> <well>
K12

> <supplier_cmpd_name>
Edoxaban

> <ctcr_id>
367

> <supplier_cmpd_id>
HY-10264

> <smiles>
CN1CCc2nc(sc2C1)C(=O)NC3CC(CCC3NC(=O)C(=O)Nc4ccc(Cl)cn4)C(=O)N(C)C

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
{F10}

> <broad_moa>
{"coagulation factor inhibitor"}

> <synonyms>
{"Edoxaban impurity H",1255529-28-2,1255529282,Edoxaban-d6,Edoxaband6,1-epi-Edoxaban,1epiEdoxaban,"Edoxaban impurity G","Edoxaban impurity I","Edoxaban impurity 5",SCHEMBL1504007,HMS3653C08,1304701-57
-2,1304701572,BCP04267,BCP15737,BCP28619,AK110505,DB-119063,DB119063,DS-017276,DS017276,DS-017277,DS017277,DS-017278,DS017278,DU,S7280,Edoxaban}

> <pdid>
PD009142

> <targets>
{"Factor Xa"}

> <classes>
{Metabolism}

> <pubchem_cids>
{11635624}

$$$$
CCI_2022
  SciTegic11012413012D

 46 49  0  0  0  0            999 V2000
   10.3542    1.3072    0.0000 C   0  0
    9.6041    2.6062    0.0000 C   0  0
    8.1041    2.6062    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1042    0.0081    0.0000 C   0  0
    9.6042    0.0082    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4978    0.0000 C   0  0
   -2.6029    2.9978    0.0000 O   0  0
   -3.8991    0.7455    0.0000 N   0  0
   -3.8934   -0.7554    0.0000 C   0  0
   -2.5913   -1.5017    0.0000 C   0  0
   -2.5857   -3.0025    0.0000 C   0  0
   -3.8822   -3.7570    0.0000 O   0  0
   -1.2836   -3.7489    0.0000 O   0  0
   -1.2780   -5.2497    0.0000 C   0  0
    0.0233   -5.9957    0.0000 C   0  0
   -5.2003    1.4933    0.0000 C   0  0
   -5.2076    2.9933    0.0000 N   0  0
   -6.5102    3.7370    0.0000 C   0  0
   -7.8056    2.9808    0.0000 C   0  0
   -7.7984    1.4808    0.0000 C   0  0
   -6.4958    0.7371    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
   11.8550    1.3042    0.0000 C   0  0
   12.6072    2.6020    0.0000 N   0  0
   12.6036    0.0034    0.0000 N   0  0
   14.1044    0.0004    0.0000 C   0  0
   14.8566    1.2982    0.0000 O   0  0
   14.8530   -1.3004    0.0000 O   0  0
   16.3539   -1.3034    0.0000 C   0  0
   17.1025   -2.6042    0.0000 C   0  0
   18.6033   -2.6072    0.0000 C   0  0
   19.3519   -3.9080    0.0000 C   0  0
   20.8528   -3.9110    0.0000 C   0  0
   21.6010   -5.2111    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 10 34  1  0
  1 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <name>
CCI_2022

> <id>
29406

> <plate>
HYCPK24635

> <well>
N19

> <supplier_cmpd_name>
Dabigatran etexilate

> <ctcr_id>
10915

> <supplier_cmpd_id>
HY-10274

> <smiles>
c1(ccc(cc1)NCc1n(c2c(n1)cc(cc2)C(=O)N(CCC(=O)OCC)c1ncccc1)C)C(=N)NC(=O)OCCCCCC

> <pd_targets>
{F2,THROMBIN}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor VIII causes hemophilia A","Defective F8 cleavage by thrombin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BIBR 1048",UNII-2E18WX195X,UNII2E18WX195X,"BIBR 1048 BS RS1",2E18WX195X,dabigatran-etexilate,dabigatranetexilate,CHEMBL539697,GTPL6379,DTXSID4057681,AMY4198,HMS3744O05,MFCD16038312,AKOS015951090,"Da
bigatran etexilate (USAN:INN:BAN)",CCG-270280,CCG270280,CS-0530,CS0530,DB06695,SB1922,T0389,"Dabigatran etexilate"}

> <pdid>
PD009289

> <targets>
{Thrombin}

> <classes>
{Others}

> <pubchem_cids>
{135565674}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -4.3141   -9.2735    0.0000 C   0  0
   -3.3079   -8.1610    0.0000 C   0  0
   -2.3012   -7.0479    0.0000 C   0  0
   -1.2945   -5.9348    0.0000 C   0  0
    0.1705   -6.2486    0.0000 N   0  0
    0.7759   -7.6210    0.0000 C   0  0
    2.2682   -7.4694    0.0000 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 N   0  0
    5.1828   -6.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
   -0.0030   -2.9951    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0
    0.0210   -8.9181    0.0000 N   0  0
   -1.4702   -9.0246    0.0000 C   0  0
   -2.1250  -10.3741    0.0000 C   0  0
   -1.2837  -11.6159    0.0000 C   0  0
    0.2125  -11.5082    0.0000 C   0  0
    1.0538  -12.7501    0.0000 N   0  0
    0.8673  -10.1587    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 15  1  0
 13 26  1  0
 26 27  2  0
 26 28  1  0
 28  5  1  0
 28  8  2  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 29  1  0
M  END
> <name>
CCI_2022

> <id>
29407

> <plate>
HYCPK24641

> <well>
N4

> <supplier_cmpd_name>
Linagliptin

> <ctcr_id>
2030

> <supplier_cmpd_id>
HY-10284

> <smiles>
CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCCC(N)C5

> <pd_targets>
{DPP4,FAP,CHRM1,DPP9,"DPP IV",LYPLA1,POU2F1,POU2F2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Protease,"Family A G protein-coupled receptor",Hydrolase,"Serine protease","Small molecule receptor (family A GPCR)","Serine p
rotease SC clan","Monoamine receptor","Serine protease S9B subfamily","Serine protease S9A subfamily","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","SC: Serine (S) Peptidases","Acetylcholine receptors (muscarinic)","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction","Gene expression (Transcription)","Peptide hormone metabolism","Signaling by GPCR","MAPK family signaling cascades","RNA Polymerase III Transcription","
RNA Polymerase II Transcription","Incretin synthesis",secretion,"and inactivation","GPCR ligand binding","MAPK1/MAPK3 signaling","RNA Polymerase III Transcription Initiation","RNA polymerase II transc
ribes snRNA genes",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Class A/1 (Rhodopsin-like receptors)","RAF/MAP kinase cascade","RNA Polymerase III Transcription Initiation From Typ
e 3 Promoter","Amine ligand-binding receptors","RAS processing","Muscarinic acetylcholine receptors"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{SCHEMBL195962,SCHEMBL17124941,HMS3656N16,HMS3750G07,"Linagliptin Impurity 10 (S-Isomer)","Linagliptin Impurity 10 (SIsomer)",STL452911,AKOS026677573,NCGC00389240-01,NCGC0038924001,AK134946,FT-0670793
,FT0670793,F0001-2392,F00012392,1383917-84-7,1383917847,T0191,S3031,Linagliptin}

> <pdid>
PD009181

> <targets>
{DPP-4}

> <classes>
{Proteases}

> <pubchem_cids>
{57389748}

$$$$
CCI_2022
  SciTegic11012413012D

 23 27  0  0  1  0            999 V2000
    2.8680   -2.3863    0.0000 N   0  0
    1.9101   -1.2319    0.0000 C   0  0  2  0  0  0
    2.4316    0.1754    0.0000 C   0  0
    1.4738    1.3297    0.0000 O   0  0
    3.9110    0.4284    0.0000 N   0  0
    4.9609   -0.6251    0.0000 C   0  0  1  0  0  0
    6.2904    0.0695    0.0000 C   0  0
    6.0406    1.5486    0.0000 C   0  0  2  0  0  0
    5.4878    2.9368    0.0000 C   0  0
    4.5567    1.7681    0.0000 C   0  0  2  0  0  0
    4.7303   -2.1054    0.0000 C   0  0
    4.4994   -3.5875    0.0000 N   0  0
    0.4600   -1.4800    0.0000 C   0  0
   -1.4000   -1.8100    0.0000 C   0  0
   -2.8500   -1.5200    0.0000 C   0  0
   -4.4800   -2.2100    0.0000 C   0  0
   -2.6000   -2.1800    0.0000 C   0  0
   -2.5400   -1.3600    0.0000 C   0  0
   -1.2300   -0.3200    0.0000 C   0  0
   -1.2199    1.1800    0.0000 O   0  0
   -2.8500   -0.7400    0.0000 C   0  0
    0.4900   -0.6700    0.0000 C   0  0
   -1.1200   -2.5800    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
 10  9  1  1
 10  5  1  0
 10  8  1  0
  6 11  1  1
 11 12  3  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 15  1  0
 19 22  1  0
 22 13  1  0
 17 23  1  0
 23 13  1  0
M  END
> <name>
CCI_2022

> <id>
29408

> <plate>
HYCPK24633

> <well>
I20

> <supplier_cmpd_name>
Saxagliptin

> <ctcr_id>
7476

> <supplier_cmpd_id>
HY-10285

> <smiles>
N[C@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C#N)C34CC5CC(CC(O)(C5)C3)C4

> <pd_targets>
{DPP4,DPP8,DPP9,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450","Serine protease","Cytochrome P450 family 3","Serine protease SC clan","Cytochrome P450 family 3A","Serine protease S9B subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","SC: Serine (S) Peptidases","CYP3 family","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Incretin synthesis",secretion,"and inactivation","Biosynthesis of specialized proresolving mediators (SPMs)",S
ynthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{Saxagliptin,Onglyza,361442-04-8,361442048,BMS-477118,BMS477118,"BMS 477118",OPC-262,OPC262,UNII-8I7IO46IVQ,UNII8I7IO46IVQ,8I7IO46IVQ,CHEMBL385517,CHEBI:71272,BMS-477118-11,BMS47711811,"Saxagliptin (I
NN)",Saxagliptine,"Saxagliptin (BMS-477118,Onglyza)","Saxagliptin (BMS477118,Onglyza)","HSDB 8199","OPC 262",NCGC00242597-01,NCGC0024259701,Sa,S1540}

> <pdid>
PD001122

> <targets>
{DPP-4,Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{11243969}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7543    0.0000 C   0  0
    5.1971   -1.5061    0.0000 O   0  0
    3.9015    0.7457    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
29409

> <plate>
HYCPK24641

> <well>
G10

> <supplier_cmpd_name>
Tarenflurbil

> <ctcr_id>
16116

> <supplier_cmpd_id>
HY-10291

> <smiles>
C[C@@H](C(=O)O)c1ccc(c(F)c1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(R)-Flurbiprofen,MPC7869,HY-10291,Tarenflurbil,Tarenflurbil}

> <pdid>
PD002326

> <targets>
{Autophagy,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 O   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 N   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 13  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
29410

> <plate>
HYCPK24644

> <well>
D18

> <supplier_cmpd_name>
SB 202190

> <ctcr_id>
1604

> <supplier_cmpd_id>
HY-10295

> <smiles>
Fc1ccc(cc1)C2=C(NC(N2)=C3C=CC(=O)C=C3)c4ccncc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SB 202190"}

> <pdid>
PD056114

> <targets>
{P38 MAPK,Apoptosis,Autophagy,Ferroptosis,p38 MAPK}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{5353940}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    2.5868   -5.9998    0.0000 S   0  0
    1.2903   -5.2455    0.0000 O   0  0
    2.5916   -4.4998    0.0000 O   0  0
    2.5814   -7.5006    0.0000 C   0  0
    3.8777   -8.2554    0.0000 C   0  0
    3.8722   -9.7553    0.0000 C   0  0
    2.5704  -10.5006    0.0000 C   0  0
    2.5650  -12.0006    0.0000 F   0  0
    1.2741   -9.7459    0.0000 C   0  0
    1.2796   -8.2459    0.0000 C   0  0
   -0.0167   -7.4912    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 N   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 28 35  1  0
 35 24  1  0
 35 36  2  0
 36 21  1  0
M  END
> <name>
CCI_2022

> <id>
29411

> <plate>
HYCPK24644

> <well>
I3

> <supplier_cmpd_name>
Omipalisib

> <ctcr_id>
4432

> <supplier_cmpd_id>
HY-10297

> <smiles>
COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3

> <pd_targets>
{PIK3CG,PIK3CD,PIK3CB,PIK3CA,MTOR,PIK3R1,MLST8,RPTOR,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction",Disease,"Gene expression (Transcription)","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Disea
ses of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Phospholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Si
gnaling by FGFR in disease","Generic Transcription Pathway","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","Signaling by FGFR1 in disease","Tr
anscriptional Regulation by TP53","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signaling","IRS-mediated signalling","FGFR1 mutant receptor activation","Regulation of TP53 Activ
ity","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{"SK2126458 (HYR582",GSK-212,GSK212,"Omipalisib (USAN:INN)","GSK 212",PubChem22430,"Omipalisib (USAN/INN)",cc-65,cc65,MLS006011258,"Omipalisib; GSK2126458",SCHEMBL623194,GTPL8974,CHEMBL1236962,CHEBI:9
5093,DTXSID10148604,EX-A003,EXA003,GSK-458,GSK458,SYN1126,3l08,HMS3656D09,AOB87,T1861,SY-GSK2126458,S2658,Omipalisib,"GSK2126458  (HYR-582)","GSK2126458 (GSK458)"}

> <pdid>
PD010901

> <targets>
{PI3K,mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy}

> <pubchem_cids>
{25167777}

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    5.8442  -20.3127    0.0000 C   0  0
    5.1968  -18.9596    0.0000 C   0  0
    3.7013  -18.8441    0.0000 C   0  0
    6.0447  -17.7212    0.0000 O   0  0
    5.3969  -16.3673    0.0000 C   0  0
    3.9012  -16.2545    0.0000 C   0  0
    3.2511  -14.9027    0.0000 C   0  0
    4.0966  -13.6637    0.0000 C   0  0
    5.5924  -13.7766    0.0000 C   0  0
    6.2426  -15.1284    0.0000 C   0  0
    7.7383  -15.2412    0.0000 Cl  0  0
    3.4489  -12.3098    0.0000 C   0  0
    1.9533  -12.1944    0.0000 O   0  0
    4.2967  -11.0714    0.0000 N   0  0
    3.6488   -9.7176    0.0000 C   0  0  2  0  0  0
    2.1527   -9.5991    0.0000 C   0  0
    1.5064   -8.2445    0.0000 N   0  0
    0.0103   -8.1260    0.0000 C   0  0
   -0.8396   -9.3620    0.0000 O   0  0
   -0.6360   -6.7714    0.0000 C   0  0
   -2.1321   -6.6529    0.0000 N   0  0
   -2.7781   -5.2991    0.0000 C   0  0
   -2.9820   -7.8889    0.0000 C   0  0
    4.4967   -8.4791    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
   -3.8976   -0.7465    0.0000 C   0  0
   -2.6028   -2.9987    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 37 41  1  0
 41 33  1  0
 41 42  2  0
 42 31  1  0
M  END
> <name>
CCI_2022

> <id>
29412

> <plate>
HYCPK24642

> <well>
F17

> <supplier_cmpd_name>
GSK-923295

> <ctcr_id>
7645

> <supplier_cmpd_id>
HY-10299

> <smiles>
CC(C)Oc1ccc(cc1Cl)C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(cc2)c3cn4cccc([C@H](C)O)c4n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CENPE}

> <broad_moa>
{"centromere associated protein inhibitor"}

> <synonyms>
{GSK-923295,GSK923295,1088965-37-0,1088965370,"GSK 923295A","GSK 923295",MLS006011170,SCHEMBL1492164,CHEMBL4303470,UNII-072702W9QD,UNII072702W9QD,AOB5937,DTXSID50677145,EX-A633,EXA633,GSK-295,GSK295,B
CP09858,GSK-923295A,GSK923295A,ANW-64945,ANW64945,MFCD16038931,NSC789041,s7090,ZINC68151184,AKOS016005270,0727,S7090}

> <pdid>
PD010629

> <targets>
{Kinesin,Apoptosis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{46898058}

$$$$
CCI_2022
  SciTegic11012413012D

 49 52  0  0  1  0            999 V2000
    6.1019   -1.7768    0.0000 C   0  0
    5.4914   -3.1469    0.0000 C   0  0
    3.9988   -3.3042    0.0000 C   0  0
    3.3879   -4.6751    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  2  0  0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 C   0  0  1  0  0  0
   -4.0102   -3.2959    0.0000 N   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.1103   -1.7655    0.0000 O   0  0
   -6.3873   -4.3492    0.0000 N   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.7642   -5.4032    0.0000 C   0  0
   -8.1570   -6.7757    0.0000 S   0  0
   -7.2726   -5.5642    0.0000 O   0  0
   -6.6656   -6.9356    0.0000 O   0  0
   -9.0413   -7.9883    0.0000 C   0  0
   -8.4345   -9.3601    0.0000 C   0  0
   -9.9257   -9.1999    0.0000 C   0  0
  -10.5328   -7.8285    0.0000 C   0  0
   -9.3543   -4.0691    0.0000 C   0  0
   -9.9622   -2.6979    0.0000 C   0  0
   -9.0786   -1.4857    0.0000 C   0  0
   -7.5870   -1.6449    0.0000 C   0  0
   -6.9791   -3.0162    0.0000 C   0  0
   -3.7364   -0.7126    0.0000 C   0  0
   -5.2281   -0.5554    0.0000 C   0  0
   -4.3463    0.6578    0.0000 C   0  0
   -2.8547    0.5009    0.0000 C   0  0
    1.3664    1.8807    0.0000 C   0  0
    0.7723    3.2580    0.0000 C   0  0
    2.8599    1.7417    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    2.1626   -7.4186    0.0000 C   0  0
    3.6547   -7.2645    0.0000 O   0  0
    1.5502   -8.7888    0.0000 N   0  0
    2.4298  -10.0049    0.0000 C   0  0
    2.5330  -11.4227    0.0000 C   0  0
    3.7464  -10.5409    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 21  1  0
 16 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 11 39  1  0
 10 39  1  6
 39 40  1  0
 39 41  1  0
  5 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 47  1  0
M  END
> <name>
CCI_2022

> <id>
29413

> <plate>
HYCPK24646

> <well>
E18

> <supplier_cmpd_name>
Narlaprevir

> <ctcr_id>
15905

> <supplier_cmpd_id>
HY-10300

> <smiles>
CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)C2(C)C)C(=O)C(=O)NC4CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SCH 900518",HY-10300,Narlaprevir,Narlaprevir}

> <pdid>
PD062428

> <targets>
{HCV,HCV Protease,SARS-CoV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.2496    3.1278    0.0000 C   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.5083    5.5410    0.0000 N   0  0
   -4.0404    5.2322    0.0000 N   0  0
   -2.9213    6.2320    0.0000 C   0  0
   -1.4690    5.8779    0.0000 C   0  0
   -0.4333    6.9630    0.0000 C   0  0
   -0.8551    8.4024    0.0000 C   0  0
   -2.3127    8.7569    0.0000 C   0  0
   -3.3484    7.6719    0.0000 C   0  0
   -7.7478    4.0805    0.0000 C   0  0
   -8.5695    2.8466    0.0000 C   0  0
  -10.0087    3.2693    0.0000 C   0  0
  -10.0514    4.7687    0.0000 C   0  0
   -8.6386    5.2727    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
CCI_2022

> <id>
29414

> <plate>
HYCPK24638

> <well>
F6

> <supplier_cmpd_name>
HSF1A

> <ctcr_id>
14837

> <supplier_cmpd_id>
HY-103000

> <smiles>
CCc1ccc(cc1)S(=O)(=O)Nc2cc(nn2c3ccccc3)c4cccs4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103000,HSF1A,HSF1A}

> <pdid>
PD016529

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7896   -6.0102    0.0000 N   0  0
   -7.7874   -7.5111    0.0000 S   0  0
   -6.4871   -8.2588    0.0000 C   0  0
   -9.0849   -8.2638    0.0000 O   0  0
   -7.7845   -9.0111    0.0000 O   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -2.5943   -6.0070    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
 20 21  1  0
  7 22  2  0
 22  3  1  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
29415

> <plate>
HYCPK24639

> <well>
J19

> <supplier_cmpd_name>
TC-G-1008

> <ctcr_id>
13511

> <supplier_cmpd_id>
HY-103007

> <smiles>
CNc2nc(cc(NCc1ccc(NS(C)(=O)=O)cc1Cl)n2)c3ccccn3

> <pd_targets>
{GPR39}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{GPR39}

> <broad_moa>
{"G protein-coupled receptor agonist"}

> <synonyms>
{CG100,1621175-65-2,1621175652,TC-G-1008,TCG1008,GPR39-C3,GPR39C3,CHEMBL3342358,BCP18836,EX-A1975,EXA1975,BDBM50030788,MFCD30182283,s6759,"TC-G 1008","TCG 1008",AKOS025147352,ZINC252482983,CS-7518,CS7
518,NCGC00384191-01,NCGC0038419101,BS-15874,BS15874,"TC-G-1008 (GPR39-C3)","TCG1008 (GPR39C3)",HY-103007,HY103007,A16364,T4648}

> <pdid>
PD038571

> <targets>
{rat GPR39,GHSR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{91826086}

$$$$
CCI_2022
  SciTegic11012413012D

 41 47  0  0  1  0            999 V2000
   -2.6070   -5.9993    0.0000 F   0  0
   -1.3085   -5.2482    0.0000 C   0  0
   -1.3097   -3.7482    0.0000 C   0  0
   -0.0113   -2.9972    0.0000 C   0  0
   -0.0121   -1.9972    0.0000 F   0  0
    1.2883   -3.7462    0.0000 C   0  0
    1.2896   -5.2461    0.0000 C   0  0
   -0.0089   -5.9972    0.0000 C   0  0
    2.5871   -6.0003    0.0000 C   0  0  2  0  0  0
    2.5872   -7.5005    0.0000 C   0  0
    3.8911   -8.2584    0.0000 N   0  0
    5.1948   -7.5160    0.0000 C   0  0
    5.3447   -8.9986    0.0000 C   0  0
    6.8183   -9.3143    0.0000 C   0  0
    7.5686   -8.0235    0.0000 C   0  0
    6.5573   -6.9124    0.0000 C   0  0
    5.1946   -6.0157    0.0000 C   0  0
    6.4947   -5.2677    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0076    0.0000 C   0  0
    6.0591   -3.5086    0.0000 O   0  0
    5.1958   -1.5068    0.0000 N   0  0
    6.4962   -0.7574    0.0000 C   0  0
    6.5004    0.7426    0.0000 C   0  0
    7.8016    1.4889    0.0000 C   0  0
    9.0985    0.7352    0.0000 C   0  0
   10.5256    1.1947    0.0000 C   0  0
   11.4038   -0.0214    0.0000 C   0  0  2  0  0  0
   10.5186   -1.2324    0.0000 C   0  0
    9.0942   -0.7648    0.0000 C   0  0
    7.7931   -1.5111    0.0000 C   0  0
   12.8445   -0.5649    0.0000 C   0  0
   13.2159   -2.0182    0.0000 O   0  0
   13.8219    0.5729    0.0000 N   0  0
   13.0418    1.8541    0.0000 C   0  0
   13.4720    3.2897    0.0000 N   0  0
   12.4426    4.3807    0.0000 C   0  0
   10.9830    4.0347    0.0000 C   0  0
   10.5529    2.5977    0.0000 C   0  0
   11.5823    1.5081    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 27  1  0
 31 32  2  0
 32 24  1  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 29  1  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
29416

> <plate>
HYCPK24637

> <well>
M21

> <supplier_cmpd_name>
MK-3207

> <ctcr_id>
16045

> <supplier_cmpd_id>
HY-10301

> <smiles>
Fc1cc(F)cc(c1)[C@@H]2CNC3(CCCC3)C(=O)N2CC(=O)Nc4ccc5C[C@]6(Cc5c4)C(=O)Nc7ncccc67

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10301,MK-3207,MK-3207}

> <pdid>
PD058067

> <targets>
{CGRP Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    3.8983   -0.7512    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6191    7.4957    0.0000 O   0  0
   -3.9225    8.2398    0.0000 C   0  0
   -5.2696    7.6094    0.0000 C   0  0
   -6.2810    8.7171    0.0000 N   0  0
   -5.5400   10.0213    0.0000 N   0  0
   -4.0707    9.7196    0.0000 C   0  0
   -2.9564   10.7249    0.0000 C   0  0
   -1.5025   10.3779    0.0000 C   0  0
   -0.4721   11.4680    0.0000 C   0  0
   -0.9009   12.9054    0.0000 O   0  0
   -2.3601   13.2527    0.0000 C   0  0
   -3.3905   12.1626    0.0000 C   0  0
   -7.7724    8.5499    0.0000 C   0  0
   -8.9598    7.7754    0.0000 C   0  0
   -8.9931    9.2751    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 11 27  2  0
 27 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
CCI_2022

> <id>
29417

> <plate>
HYCPK24642

> <well>
B11

> <supplier_cmpd_name>
LY3200882

> <ctcr_id>
12800

> <supplier_cmpd_id>
HY-103021

> <smiles>
CC(C)(O)c1cc(Nc2cc(Oc3cn(nc3C3CCOCC3)C3CC3)ccn2)ccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{NSC-802451,NSC802451,LY3200882,1898283-02-7,1898283027,LY-3200882,UNII-19HY34R6UN,UNII19HY34R6UN,19HY34R6UN,"LY 3200882",CHEMBL4594432,SCHEMBL17645407,BCP20882,EX-A1680,EXA1680,s8772,AC-31400,AC31400
,BS-15855,BS15855,HY-103021,HY103021,CS-0023129,CS0023129,A16816,C1(CC1)N1N=C(C(=C1)OC1=CC(=NC=C1)NC1=CC(=NC=C1)C(C,T5125}

> <pdid>
PD077972

> <targets>
{TGF-¦ÂRI (ALK5),TGF-² Receptor}

> <classes>
{Stem Cells,TGF-beta/Smad}

> <pubchem_cids>
{121249291}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
   -3.2743    1.4159    0.0000 F   0  0
   -1.8014    1.1320    0.0000 C   0  0
   -1.3109   -0.2856    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0  1  0  0  0
    1.0511   -3.7292    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    8.7979   -2.7118    0.0000 C   0  0
    8.0471   -4.0104    0.0000 N   0  0
    6.4990   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    3.9010   -3.7500    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    9.0989    0.7502    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.6538    1.9816    0.0000 C   0  0
   -0.8191    2.2655    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 21 26  1  1
M  END
> <name>
CCI_2022

> <id>
29418

> <plate>
HYCPK24639

> <well>
I7

> <supplier_cmpd_name>
Repotrectinib

> <ctcr_id>
12634

> <supplier_cmpd_id>
HY-103022

> <smiles>
Fc1cc2[C@@H](C)Nc3nc4c(cnn4cc3)C(=O)NC[C@@H](Oc2cc1)C

> <pd_targets>
{NTRK2,ALK,SRC,ROS1,NTRK1,NTRK3,EML4,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Trk family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyrosin
e protein kinase Sev family","Tyrosine protein kinase JakA family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type VII RTKs: Neurotrophin receptor/Trk family","
Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type XVII RTKs: ROS receptors","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Signaling by Receptor Tyrosine Kinases",Mitotic,"Signaling by NTRKs","Mitotic G1 phase and G1/S transition","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)"
,"G1 Phase","Activation of TRKA receptors","Signalling to ERKs","Activated NTRK3 signals through PI3K","Cyclin D associated events in G1","NGF-independant TRKA activation","Signalling to RAS","Prolong
ed ERK activation events","p38MAPK events","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{PX000,Repotrectinib,TPX-0005,TPX0005,1802220-02-5,1802220025,Ropotrectinib,08O3FQ4UNP,UNII-08O3FQ4UNP,UNII08O3FQ4UNP,TRX-0005,TRX0005,"Repotrectinib (USAN)",Repotrectinib(TPX-005),Repotrectinib(TPX00
5),CHEMBL4298138,SCHEMBL16946804,GTPL10316,"TPX 0005 (WHO-DD)","TPX 0005 (WHODD)",BDBM374727,EX-A2572,EXA2572,"US10246466, Example 93",N,T4071}

> <pdid>
PD063791

> <targets>
{Src,ALK,ROS,"Trk Receptor"}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{135565923}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    5.9879    2.5241    0.0000 C   0  0
    5.6819    1.0557    0.0000 C   0  0
    6.8010    0.0568    0.0000 C   0  0
    7.1066    1.5252    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.1377    1.5840    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
29419

> <plate>
HYCPK24640

> <well>
G4

> <supplier_cmpd_name>
GSK963

> <ctcr_id>
16089

> <supplier_cmpd_id>
HY-103028A

> <smiles>
CC(C)(C)C(=O)N1N=CC[C@H]1c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103028A,GSK963,GSK963}

> <pdid>
PD088146

> <targets>
{NF-?B,TNF-alpha,"RIP kinase"}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 N   0  0
    1.2805   -8.2466    0.0000 C   0  0
   -0.0156   -7.4899    0.0000 C   0  0
   -1.3199   -8.2308    0.0000 C   0  0
   -2.6137   -7.4719    0.0000 C   0  0
   -2.6033   -5.9719    0.0000 C   0  0
   -1.2991   -5.2309    0.0000 C   0  0
   -0.0053   -5.9899    0.0000 C   0  0
   -3.8978   -5.2125    0.0000 C   0  0
   -5.2025   -5.9527    0.0000 F   0  0
   -3.8870   -3.7126    0.0000 F   0  0
   -5.1913   -4.4529    0.0000 F   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 16 28  1  0
 28 12  1  0
M  END
> <name>
CCI_2022

> <id>
29420

> <plate>
HYCPK24636

> <well>
M16

> <supplier_cmpd_name>
T.cruzi-IN-1

> <ctcr_id>
16022

> <supplier_cmpd_id>
HY-103033

> <smiles>
CN(Cc1ccccc1)C(=O)C2CCCN(Cc3ccc(cc3)C(F)(F)F)C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103033,T.cruzi-IN-1,T.cruzi-IN-1}

> <pdid>
PD087510

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.7740    3.3412    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -2.4793    3.4197    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -3.7193    4.2650    0.0000 C   0  0
   -5.1141    3.7490    0.0000 C   0  0
   -6.0298    4.9370    0.0000 N   0  0
   -5.1829    6.1750    0.0000 N   0  0
   -3.7437    5.7521    0.0000 C   0  0
   -7.5292    4.8945    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.3993   -2.9127    0.0000 C   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.2002   -5.5043    0.0000 O   0  0
   -0.9435   -4.0368    0.0000 N   0  0
   -3.1484   -0.7186    0.0000 C   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 C   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
   -7.5844   -1.4921    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
  8 19  1  0
 19 20  2  3
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 19 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
29421

> <plate>
HYCPK24642

> <well>
A7

> <supplier_cmpd_name>
BET bromodomain inhibitor

> <ctcr_id>
11945

> <supplier_cmpd_id>
HY-103036

> <smiles>
CC1=NOC2=C1C3=C(C=C(C=C3)C4=CN(N=C4)C)C(=NC2CC(=O)N)C5=CC=C(C=C5)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL16749350,BCP30005,"MDK 3597;MDK-3597;BET bromodomain inhibitor","MDK 3597;MDK3597;BET bromodomain inhibitor",T2072,"BET bromodomain inhibitor"}

> <pdid>
PD063667

> <targets>
{BET bromodomain,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{118102748}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5801    0.0303    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.3399    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6088    3.4864    0.0000 C   0  0  2  0  0  0
   -7.0506    4.9179    0.0000 C   0  0
   -8.5132    5.2510    0.0000 O   0  0
   -6.0307    6.0189    0.0000 C   0  0
   -6.4732    7.4530    0.0000 N   0  0
   -5.5697    8.6343    0.0000 C   0  0
   -6.4358    9.8590    0.0000 C   0  0
   -7.8682    9.4137    0.0000 C   0  0
   -7.8873    7.9138    0.0000 N   0  0
   -5.9546   11.2779    0.0000 C   0  0
   -5.4729   12.6984    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 10  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 25 28  1  0
 28 29  3  0
  7 30  1  0
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
29422

> <plate>
HYCPK24640

> <well>
F8

> <supplier_cmpd_name>
Zuranolone

> <ctcr_id>
15163

> <supplier_cmpd_id>
HY-103040

> <smiles>
C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@H]4C(=O)Cn5cc(cn5)C#N)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103040,Zuranolone,Zuranolone}

> <pdid>
PD102649

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    8.0822   -2.4682    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0  2  0  0  0
    6.3477   -4.4031    0.0000 N   0  0
    5.2295   -3.4020    0.0000 C   0  0
    5.5377   -1.9340    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    1.3786   -3.8595    0.0000 N   0  0
   -0.0436   -3.3826    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 F   0  0
    5.7036   -6.3609    0.0000 F   0  0
    8.8921   -4.9373    0.0000 C   0  0
    8.5865   -6.4060    0.0000 C   0  0
    9.7054   -7.4050    0.0000 C   0  0
   11.1300   -6.9355    0.0000 C   0  0
   11.4358   -5.4670    0.0000 C   0  0
   10.3169   -4.4680    0.0000 C   0  0
   12.2516   -7.9328    0.0000 C   0  0
   13.6755   -7.4614    0.0000 O   0  0
   11.9484   -9.4019    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22  6  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
29423

> <plate>
HYCPK24639

> <well>
N7

> <supplier_cmpd_name>
E7046

> <ctcr_id>
15083

> <supplier_cmpd_id>
HY-103088

> <smiles>
C[C@H](NC(=O)c1c(Oc2cccc(c2)C(F)(F)F)n(C)nc1C(F)F)c3ccc(cc3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103088,E7046,E7046}

> <pdid>
PD044451

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
   -5.0032   -1.2335    0.0000 C   0  0
   -3.7141   -2.0005    0.0000 N   0  3
   -3.5769   -3.4942    0.0000 C   0  0
   -2.1139   -3.8253    0.0000 C   0  0
   -1.3692   -2.5388    0.0000 N   0  0
    0.1233   -2.3813    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    2.2391   -0.8519    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -2.0931    1.6049    0.0000 C   0  0
   -0.8796    2.4866    0.0000 C   0  0
   -0.6449    3.9681    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -0.3296   -1.9396    0.0000 O   0  0
   -2.2393   -0.8534    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7527   -0.1510    0.0000 O   0  0
    2.9538    2.3210    0.0000 O   0  5
   -2.3359   -1.4084    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 10  1  0
 13 14  2  0
 11 15  1  0
 15  7  1  0
 15 16  2  0
 15 17  2  0
  9 18  1  1
 18 19  2  0
 18 20  1  0
  5 21  1  0
 21  2  2  0
M  CHG  2   2   1  20  -1
M  END
> <name>
CCI_2022

> <id>
29424

> <plate>
HYCPK24636

> <well>
C14

> <supplier_cmpd_name>
AAI101

> <ctcr_id>
14478

> <supplier_cmpd_id>
HY-103095

> <smiles>
C[n+]1ccn(C[C@@]2(C)[C@@H](N3[C@@H](CC3=O)S2(=O)=O)C(=O)[O-])n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AAI101,HY-103095,Enmetazobactam,AAI101}

> <pdid>
PD063822

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    9.0115   10.3063    0.0000 F   0  0
    8.5555    8.8773    0.0000 C   0  0
    9.5650    7.7679    0.0000 C   0  0
    9.1090    6.3389    0.0000 C   0  0
    7.6434    6.0192    0.0000 C   0  0
    6.6339    7.1287    0.0000 C   0  0
    7.0899    8.5577    0.0000 C   0  0
    7.1849    4.5902    0.0000 N   0  0
    8.1927    3.4791    0.0000 C   0  0
    7.7344    2.0509    0.0000 C   0  0
    6.2683    1.7335    0.0000 N   0  0
    5.8069    0.3054    0.0000 C   0  0
    4.3396   -0.0100    0.0000 C   0  0
    3.8781   -1.4381    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5085   -1.7165    0.0000 C   0  0
   -2.3518   -3.2083    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.8032   -3.1233    0.0000 S   0  0
    1.0338   -4.4109    0.0000 O   0  0
    3.3031   -3.1010    0.0000 O   0  0
    5.2605    2.8446    0.0000 C   0  0
    5.7188    4.2729    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
 24 26  1  0
 26 15  1  0
 26 27  2  0
 26 28  2  0
 11 29  1  0
 29 30  1  0
 30  8  1  0
M  END
> <name>
CCI_2022

> <id>
29425

> <plate>
HYCPK24637

> <well>
G13

> <supplier_cmpd_name>
Fananserin

> <ctcr_id>
14685

> <supplier_cmpd_id>
HY-103104

> <smiles>
Fc1ccc(cc1)N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RP 62203",HY-103104,Fananserin,Fananserin}

> <pdid>
PD013756

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 S   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    8.9127   -0.4902    0.0000 N   0  0
    8.3026    0.8801    0.0000 C   0  0
    6.8108    0.7233    0.0000 N   0  0
    6.4994   -0.7432    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
29426

> <plate>
HYCPK24637

> <well>
A3

> <supplier_cmpd_name>
PU02

> <ctcr_id>
14631

> <supplier_cmpd_id>
HY-103118

> <smiles>
C(Sc1ncnc2[nH]cnc12)c3cccc4ccccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103118,PU02,PU02}

> <pdid>

> <targets>
{5-HT Receptor,Apoptosis}

> <classes>
{Apoptosis,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  1  1  0
 17  9  2  0
M  END
> <name>
CCI_2022

> <id>
29427

> <plate>
HYCPK24635

> <well>
E21

> <supplier_cmpd_name>
PD146176

> <ctcr_id>
14313

> <supplier_cmpd_id>
HY-103157

> <smiles>
C1Sc2ccccc2c3[nH]c4ccccc4c13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC168807,HY-103157,PD146176,PD146176}

> <pdid>
PD020184

> <targets>
{Autophagy,Ferroptosis}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  1  0            999 V2000
    7.5987   -5.1067    0.0000 *   0  0
    5.0987   -5.1067    0.0000 Cl  0  0
   -2.2982  -11.7132    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0  1  0  0  0
   -2.1581   -3.7751    0.0000 C   0  0  1  0  0  0
   -2.6264   -2.3500    0.0000 C   0  0
   -3.1585   -4.8928    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  6
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 16  1  0
A    1
Relative stereochemistry
M  END
> <name>
CCI_2022

> <id>
29428

> <plate>
HYCPK24646

> <well>
B8

> <supplier_cmpd_name>
EHNA (hydrochloride)

> <ctcr_id>
16218

> <supplier_cmpd_id>
HY-103160A

> <smiles>
['Relative stereochemistry'].Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103160A,"EHNA (hydrochloride)","EHNA (hydrochloride)"}

> <pdid>
PD005531

> <targets>
{Adenosine Deaminase,Influenza Virus,Phosphodiesterase (PDE)}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
   10.1964   -3.3806    0.0000 Cl  0  0
    7.6964   -3.3806    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.3022   -5.2504    0.0000 C   0  0
    2.6024   -5.9984    0.0000 C   0  0
    3.9003   -5.2463    0.0000 C   0  0
    3.8979   -3.7463    0.0000 C   0  0
    5.1957   -2.9942    0.0000 Br  0  0
    2.5976   -2.9984    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -5.1933   -6.0025    0.0000 N   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -7.7920   -6.0070    0.0000 N   0  0
   -9.0935   -5.2612    0.0000 C   0  0
  -10.3902   -6.0154    0.0000 C   0  0
  -10.3854   -7.5153    0.0000 O   0  0
   -9.0840   -8.2612    0.0000 C   0  0
   -7.7874   -7.5071    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 12 20  2  0
 20  4  1  0
 20  8  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29429

> <plate>
HYCPK24640

> <well>
N7

> <supplier_cmpd_name>
ABT-702 dihydrochloride

> <ctcr_id>
998

> <supplier_cmpd_id>
HY-103161

> <smiles>
Cl.Cl.Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5

> <pd_targets>
{ADK,OPRD1,CHRM1,TACR2,OPRK1,SLC6A3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Transferase,"Family A G protein-coupled receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SL
C superfamily of solute carriers","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Opioid receptor","Acetylcholine receptor","Neurokinin recep
tor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Adenosine turnover","G protein-coupled receptors","SLC superfamily of solute carriers","Opioid receptors","Acetylcholine receptors (muscarinic)","Tachykinin receptors"
,"SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Metabolism of nucleotides","Signaling by GPCR","RNA Polymerase II Transcription","Disorders of transmembrane transporters",
"Nucleotide salvage","GPCR ligand binding","Generic Transcription Pathway","SLC transporter disorders","Purine salvage","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","De
fective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Peptide ligand-binding receptors","Amine ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Muscarinic acetylc
holine receptors","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{ADK}

> <broad_moa>
{"adenosine kinase inhibitor"}

> <synonyms>
{"ABT 702 dihydrochloride","Adenosine Kinase Inhibitor","ABT-702 dihydrochloride","ABT702 dihydrochloride",1188890-28-9,1188890289,214697-26-4,214697264,"ABT702 2HCl","ABT-702 HCl","ABT702 HCl","ABT-7
02 2HCl","1188890-28-9 (HCl)","1188890289 (HCl)",DTXSID901017168,HMS3229B01,BCP20900,BCP26047,EX-A2617,EXA2617,T4668,"EMD 116890",116890}

> <pdid>
PD016398

> <targets>
{"Adenosine Kinase Inhibitor","Adenosine Kinase"}

> <classes>
{Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{16760265}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    5.6947   -3.4324    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    3.2995   -4.4945    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    6.4458   -1.8433    0.0000 C   0  0
    7.4106   -2.9853    0.0000 C   0  0
    8.8868   -2.7191    0.0000 C   0  0
    9.3943   -1.3075    0.0000 C   0  0
   10.8708   -1.0381    0.0000 C   0  0
   11.3765    0.3750    0.0000 C   0  0
   12.8530    0.6444    0.0000 C   0  0
   13.3587    2.0574    0.0000 C   0  0
   14.7902    2.4610    0.0000 O   0  0
   14.8314    3.9604    0.0000 C   0  0
   13.4181    4.4630    0.0000 C   0  0
   12.5034    3.2742    0.0000 N   0  0
    8.4256   -0.1623    0.0000 N   0  0
    6.9494   -0.4285    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 13 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  4 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 26 35  1  0
 35 36  2  0
 36 23  1  0
M  END
> <name>
CCI_2022

> <id>
29430

> <plate>
HYCPK24635

> <well>
A9

> <supplier_cmpd_name>
Proxalutamide

> <ctcr_id>
14274

> <supplier_cmpd_id>
HY-103184

> <smiles>
CC1(C)N(C(=S)N(C1=O)c2ccc(C#N)c(c2F)C(F)(F)F)c3ccc(CCCc4occn4)nc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GT0918,Pruxelutamide,HY-103184,Proxalutamide,Proxalutamide}

> <pdid>
PD143754

> <targets>
{Androgen Receptor,SARS-CoV}

> <classes>
{Anti-infection,Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
   14.2124   -1.1159    0.0000 Cl  0  0
   11.7117   -3.7263    0.0000 C   0  0
   10.4090   -2.9827    0.0000 C   0  0
   10.4007   -1.4818    0.0000 C   0  0
   11.6971   -0.7274    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
    9.0939    0.7636    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
29431

> <plate>
HYCPK24637

> <well>
I14

> <supplier_cmpd_name>
SR59230A (hydrochloride)

> <ctcr_id>
14705

> <supplier_cmpd_id>
HY-103200

> <smiles>
Cl.CCc1ccccc1OC[C@@H](O)CN[C@H]2CCCc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103200,"SR59230A (hydrochloride)","SR59230A (hydrochloride)"}

> <pdid>
PD050309

> <targets>
{Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
    7.6943   -2.2487    0.0000 Cl  0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 N   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -7.7984   -1.4933    0.0000 C   0  0  2  0  0  0
   -7.8010   -2.9933    0.0000 O   0  0
   -9.0971   -0.7410    0.0000 C   0  0
  -10.3988   -1.4865    0.0000 C   0  0
  -11.6952   -0.7320    0.0000 C   0  0
  -11.6900    0.7680    0.0000 C   0  0
  -10.3884    1.5135    0.0000 C   0  0
  -10.3832    3.0135    0.0000 Cl  0  0
   -9.0920    0.7591    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
 15 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
29432

> <plate>
HYCPK24637

> <well>
L18

> <supplier_cmpd_name>
Amibegron hydrochloride

> <ctcr_id>
14740

> <supplier_cmpd_id>
HY-103207

> <smiles>
Cl.CCOC(=O)COc1ccc2CC[C@@H](Cc2c1)NC[C@H](O)c3cccc(Cl)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SR 58611A",HY-103207,"Amibegron hydrochloride","Amibegron hydrochloride"}

> <pdid>
PD051878

> <targets>
{Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5880   -7.5031    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -3.8928   -3.7517    0.0000 O   0  0
   -6.4914   -3.7570    0.0000 N   0  0
   -6.4892   -5.2579    0.0000 C   0  0
   -7.7867   -6.0105    0.0000 C   0  0
   -6.4864   -6.7579    0.0000 C   0  0
   -5.1889   -6.0056    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -6.5050    5.2492    0.0000 O   0  0
   -7.8063    5.9952    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0920    0.7411    0.0000 O   0  0
   -9.0875   -0.7589    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 17 26  2  0
 26 27  1  0
 27 14  1  0
 27 28  2  0
 28 11  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 29  1  0
M  END
> <name>
CCI_2022

> <id>
29433

> <plate>
HYCPK24639

> <well>
K17

> <supplier_cmpd_name>
PD173074

> <ctcr_id>
5906

> <supplier_cmpd_id>
HY-10321

> <smiles>
CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3

> <pd_targets>
{FGFR2,FGFR3,FGFR1,KDR,ATM,GLA,CSK,SRC,PDGFRB,RORC,FGFR4,PDGFRA,FLT1,FLT4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,Hydrolase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","TK protein kinase group","Atypical protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Atypical protein kinase PIKK family","Tyrosine protein kinase Csk family","Tyrosine protein ki
nase Src family","Tyrosine protein kinase PDGFR family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Receptor kinases",Atypical,"1F. Retinoic acid-related orphans","TK: Tyrosine kinase","Phosphatidyl inositol
 3' kinase-related kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","Other PIKK family kinases","Non-receptor tyrosine kinases (nRTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor f
amily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Csk family","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle",Metabolism,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyros
ine Kinases","Cell Cycle Checkpoints","Metabolism of lipids","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by VEGF","G1/S D
NA Damage Checkpoints","Sphingolipid metabolism","Oncogenic MAPK signaling","Signaling by NTRKs","PIP3 activates AKT signaling","Generic Transcription Pathway","Signaling by FGFR2 in disease","Signali
ng by FGFR3 in disease","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","p53-Dependent G1/S DNA damage checkpoint","Glycosphingolipid metabolism","Signaling by RAS mutants","Signaling by NTRK1 
(TRKA)","Negative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX3","FGFR2 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","FGFR1 mutant receptor activ
ation","VEGFR2 mediated cell proliferation","p53-Dependent G1 DNA Damage Response","Signaling downstream of RAS mutants","Signalling to ERKs",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX3 Re
gulates Immune Response and Cell Migration","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","Stabilization of p53","Signalling to 
RAS","Signaling by activated point mutants of FGFR3","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4,FLT1,FLT4,KDR,PDGFRA,PDGFRB}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{219580-11-7,219580117,PD173074,"PD 173074",PD-173074,UNII-A4TLL8634Y,UNIIA4TLL8634Y,A4TLL8634Y,CHEMBL189584,PD-0173074,PD0173074,CHEBI:63448,C28H41N7O3,MFCD08705327,2fgi,SMR000568412,"FGF/VEGF Recept
or Tyrosine Kinase Inhibitor, PD173074",PubChem22593,cc-523,cc523,MLS001074892,MLS006011,T2642,S1264}

> <pdid>
PD011036

> <targets>
{FGFR,VEGFR,Apoptosis}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1401}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.5642   -5.0103    0.0000 C   0  0
   -5.3141   -3.7112    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 17 23  1  0
 23  8  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
29434

> <plate>
HYCPK24633

> <well>
N17

> <supplier_cmpd_name>
Desidustat

> <ctcr_id>
12679

> <supplier_cmpd_id>
HY-103227

> <smiles>
OC(=O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{Desidustat,1616690-16-4,1616690164,UNII-Y962PQA4KS,UNIIY962PQA4KS,Y962PQA4KS,"1,2-dihydroquinoline-3-carbonyl)glycine","1,2dihydroquinoline3carbonyl)glycine",N-(1-(cyclopropylmethoxy)-4-hydroxy-2-oxo
-,N(1(cyclopropylmethoxy)4hydroxy2oxo,"ZYAN1 compound","Desidustat (INN)",SCHEMBL15846922,BCP29692,EX-A2999,EXA2999,s9699,ZB1514,CS-8034,CS8034,BS-16050,BS16050,HY-10322,HY10322,T5176}

> <pdid>
PD102621

> <targets>
{HIF hydroxylase,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75593290}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 N   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 N   0  0
    0.7463    5.2875    0.0000 C   0  0
    1.4943    6.5878    0.0000 C   0  0
    0.7422    7.8856    0.0000 C   0  0
    1.4901    9.1858    0.0000 N   0  0
   -0.7578    7.8832    0.0000 C   0  0
   -1.5057    6.5830    0.0000 C   0  0
   -0.7537    5.2851    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26 17  1  0
M  END
> <name>
CCI_2022

> <id>
29435

> <plate>
HYCPK24643

> <well>
J10

> <supplier_cmpd_name>
Ro 90-7501

> <ctcr_id>
15562

> <supplier_cmpd_id>
HY-103241

> <smiles>
Nc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(N)ccc5[nH]4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103241,"Ro 90-7501","Ro 90-7501"}

> <pdid>

> <targets>
{Amyloid-²,Apoptosis,ATM/ATR,Phosphatase}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -2.5765    7.5048    0.0000 O   0  0
   -1.2731    8.2489    0.0000 C   0  0
    0.0208    7.4899    0.0000 N   0  0
    1.3250    8.2309    0.0000 C   0  0
    1.3354    9.7309    0.0000 C   0  0
    2.6396   10.4719    0.0000 Cl  0  0
    0.0416   10.4898    0.0000 C   0  0
   -1.2626    9.7488    0.0000 C   0  0
   -2.5564   10.5078    0.0000 Cl  0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 10 20  1  0
 20 21  2  0
 21  7  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 24  2  1  0
M  END
> <name>
CCI_2022

> <id>
29436

> <plate>
HYCPK24640

> <well>
C6

> <supplier_cmpd_name>
TCPOBOP

> <ctcr_id>
15132

> <supplier_cmpd_id>
HY-103243

> <smiles>
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103243,TCPOBOP,TCPOBOP}

> <pdid>
PD014986

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1904    2.5053    0.0000 O   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 O   0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9973   -3.8571    0.0000 O   0  0
    0.6913   -4.0797    0.0000 C   0  0
    1.6952   -5.1942    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  6
 16 18  1  0
 18 11  1  0
 18 19  1  6
  8 20  1  0
 20 21  3  0
M  END
> <name>
CCI_2022

> <id>
29437

> <plate>
HYCPK24633

> <well>
N5

> <supplier_cmpd_name>
Toyocamycin

> <ctcr_id>
15974

> <supplier_cmpd_id>
HY-103248

> <smiles>
Nc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Vengicide,HY-103248,Toyocamycin,Toyocamycin}

> <pdid>
PD011477

> <targets>
{Antibiotic,Apoptosis,Fungal,IRE1}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
CCI_2022

> <id>
29438

> <plate>
HYCPK24633

> <well>
L19

> <supplier_cmpd_name>
Monomethyl fumarate

> <ctcr_id>
14007

> <supplier_cmpd_id>
HY-103252

> <smiles>
COC(=O)\C=C\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103252,"Monomethyl fumarate","Monomethyl fumarate"}

> <pdid>
PD024014

> <targets>
{Drug Metabolite,GPR109A}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   11.2962   -3.4661    0.0000 Cl  0  0
    8.7962   -3.4661    0.0000 Cl  0  0
    4.0462  -12.2198    0.0000 C   0  0
    4.7954  -10.9203    0.0000 C   0  0
    6.2954  -10.9199    0.0000 C   0  0
    5.5460  -12.2190    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0452   -7.0225    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 16  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <name>
CCI_2022

> <id>
29439

> <plate>
HYCPK24637

> <well>
O18

> <supplier_cmpd_name>
TC ASK 10

> <ctcr_id>
14769

> <supplier_cmpd_id>
HY-103258

> <smiles>
Cl.Cl.CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)n4ccnc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103258,"TC ASK 10","TC ASK 10"}

> <pdid>
PD046649

> <targets>
{ASK1,Apoptosis,MAP3K}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
3Na2WO4.9WO3
M  END
> <name>
CCI_2022

> <id>
29440

> <plate>
HYCPK24633

> <well>
F5

> <supplier_cmpd_name>
Sodium metatungstate

> <ctcr_id>
16231

> <supplier_cmpd_id>
HY-103259

> <smiles>
['3Na2WO4.9WO3']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium polyoxotungstate",POM-1,HY-103259,"Sodium metatungstate","Sodium metatungstate"}

> <pdid>
PD071828

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
   19.8221   -2.6314    0.0000 H   0  3
   17.3221   -2.6314    0.0000 H   0  3
   14.8221   -2.6314    0.0000 Cl  0  5
   12.3221   -2.6314    0.0000 Cl  0  5
    4.4165   -3.9867    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 N   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6042    0.0000 N   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
   -0.8417   -6.7626    0.0000 Br  0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 23  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
CCI_2022

> <id>
29441

> <plate>
HYCPK24640

> <well>
A16

> <supplier_cmpd_name>
BAI1

> <ctcr_id>
8353

> <supplier_cmpd_id>
HY-103269

> <smiles>
[H+].[H+].[Cl-].[Cl-].OC(CN1CCNCC1)Cn2c3ccc(Br)cc3c4cc(Br)ccc24

> <pd_targets>
{MAPT,TP53,FFP,MAPK1,RORC,ALOX15,CYP3A4,LEF,POL}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,Transferase,Kinase,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Protease,"Protein Kinase","Nuclear hormone receptor subfamily 1","Cytoch
rome P450 family 3","Metallo protease","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease MAE clan","CMGC protein kinase MAPK fami
ly","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans",Lipoxy
genases,"CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Immune System","Gene expression (Transcription)",Metabolism,Disease,"Transmission across Chemical Synapses","Cell Cycle Checkpoints","Innate Immune System","RNA Polyme
rase II Transcription","Metabolism of lipids","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","Generi
c Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S
 DNA damage checkpoint","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Uptake and function of anthra
x toxins","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis 
of DPAn-3 SPMs","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Stabilization of p53","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthe
sis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BAX}

> <broad_moa>
{"cytochrome C release inhibitor"}

> <synonyms>
{"Bax Channel Blocker",335165-68-9,335165689,BAI1,329349-20-4,329349204,"1-(3,6-dibromocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride","1(3,6dibromocarbazol9yl)3piperazin1ylpropan2ol;dihyd
rochloride","Bax channel blocker(BAI-1)","Bax channel blocker(BAI1)","BAI1;BAI-1;BAI 1","BAI1;BAI1;BAI 1",CHEMBL1402326,SCHEMBL21085183,DTXSID90369557,BCP30816,AKOS0,T5210,2160,"Bax channel blocker"}

> <pdid>
PD003699

> <targets>
{Apoptosis,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{2729026}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5796   -7.5040    0.0000 F   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -5.1981    1.4975    0.0000 C   0  0
   -5.2005    2.9975    0.0000 Cl  0  0
   -6.4959    0.7454    0.0000 C   0  0
   -6.4936   -0.7546    0.0000 C   0  0
   -5.1933   -1.5025    0.0000 C   0  0
   -3.8955   -0.7505    0.0000 C   0  0
   -2.5953   -1.4984    0.0000 Cl  0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
 15 16  1  0
 16 17  2  3
 17  7  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
29442

> <plate>
HYCPK24644

> <well>
F18

> <supplier_cmpd_name>
Neflamapimod

> <ctcr_id>
5006

> <supplier_cmpd_id>
HY-10328

> <smiles>
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1

> <pd_targets>
{MAPK14,EPHB4,ABL1,EPHA1,PDGFRB,MAPK11,CSF1R,LCK,LYN,ABL2,EPHA2,SRC,MAPK12,MAPK13,FYN,FGR,DDR1,EPHB1,BLK,EPHA8,YES1,HCK,EPHA5,FRK,PDGFRA,HTR2A,ROS1,EPHA4,SLC6A3,SLC6A2,ADRA2B,ADRA2A,ADORA3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Kinase,"Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute
 carriers","CMGC protein kinase group","TK protein kinase group","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","CMGC protein kinase MAPK f
amily","Tyrosine protein kinase Eph family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase DDR family","Serot
onin receptor","Tyrosine protein kinase Sev family","Adrenergic receptor","Adenosine receptor","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","SLC superfamily of solute carriers","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recepto
r kinases","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Adenosine receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Monoa
mine transporter subfamily","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Src family","Type XVI RTKs: DDR (collagen receptor) family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Immune System","Developmental Biology",Disease,"Signal Transduction","Gene expression (Transcription)","Extracellular matrix organization","Innate Immune System","Nervous system development","Infect
ious disease","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Signaling by GPCR","Disorders of transmembrane transporters","Toll-like Receptor Cascades","Axon guidance","Leishmania infection","PIP3 act
ivates AKT signaling","Generic Transcription Pathway","HIV Infection","Signaling by NTRKs","Signaling by PDGFR in disease","GPCR ligand binding","SLC transporter disorders","Toll Like Receptor 5 (TLR5
) Cascade","EPH-Ephrin signaling","Parasite infection","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","Host Interactions of HIV factors","Leishmania parasite growt
h and survival","Signaling by ROBO receptors","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","PTEN Regulation","Drug resistance of PDGFR mutants","Class A/1 (Rhodopsin-like receptor
s)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","MyD88 cascade initiated on plasma membrane","EPHB-mediated forward signali
ng","Leishmania phagocytosis","EPHA-mediated growth cone collapse",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory r
esponse favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","Signalling to ERKs","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of PTEN stabil
ity and activity","Imatinib-resistant PDGFR mutants","Amine ligand-binding receptors","Nucleotide-like (purinergic) receptors","MAP kinase activation","FCGR3A-mediated phagocytosis","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Signalling to RAS","Nef and signal transduction","Serotonin receptors",Adrenoceptors,"A
denosine P1 receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK12,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{209410-46-8,209410468,VX-745,VX745,Neflamapimod,"VX 745",VRT-031745,VRT031745,C19H9Cl2F2N3OS,UNII-TYL52QM320,UNIITYL52QM320,TYL52QM320,CHEBI:90528,"Neflamapimod (USAN)",VD-31745,VD31745,"VD-31,745","
VD31,745",hexadecylacrylate,"zlchem 1139",Kinome_3767,Kinome3767,Kinome-3767,"Kinome 3767",PubChem17468,cc-466,cc466,MLS006010281,SCHEMBL156367,CHE,T6089,S1458}

> <pdid>
PD003254

> <targets>
{"p38 MAPK",Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{3038525}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8919   -4.7570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6040    4.4975    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    3.4696   -5.4919    0.0000 O   0  0
    2.6101   -7.4945    0.0000 O   0  5
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  9 13  1  0
 13 14  2  3
 14 15  1  0
 15  6  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 13 29  1  0
M  CHG  2  22   1  24  -1
M  END
> <name>
CCI_2022

> <id>
29443

> <plate>
HYCPK24640

> <well>
D14

> <supplier_cmpd_name>
MRS1845

> <ctcr_id>
15134

> <supplier_cmpd_id>
HY-103310

> <smiles>
CCOC(=O)C1=C(C)N(CC#C)C(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103310,MRS1845,MRS1845}

> <pdid>
PD015045

> <targets>
{Calcium Channel,CRAC Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  0  0            999 V2000
    5.0987   -2.1061    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -2.6047    7.4986    0.0000 Cl  0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  3
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -6.0996   -2.4249    0.0000 C   0  0
   -5.2115   -3.6348    0.0000 C   0  0
   -5.8143   -5.0092    0.0000 O   0  0
   -4.9262   -6.2191    0.0000 C   0  0
   -5.5290   -7.5935    0.0000 C   0  0
   -7.0203   -7.7556    0.0000 C   0  0
   -7.6256   -9.1281    0.0000 C   0  0
   -6.7396  -10.3385    0.0000 C   0  0
   -7.3449  -11.7110    0.0000 Cl  0  0
   -5.2484  -10.1764    0.0000 C   0  0
   -4.6431   -8.8040    0.0000 C   0  0
   -3.1519   -8.6420    0.0000 Cl  0  0
   -3.7198   -3.4701    0.0000 C   0  0
   -3.1186   -2.0958    0.0000 C   0  0
   -1.6279   -1.9291    0.0000 C   0  0
   -0.7383   -3.1368    0.0000 C   0  0
    0.7525   -2.9702    0.0000 Cl  0  0
   -1.3393   -4.5111    0.0000 C   0  0
   -2.8300   -4.6778    0.0000 C   0  0
   -3.4310   -6.0521    0.0000 Cl  0  0
   -4.0317   -0.7359    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 22 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
 39 40  1  0
 20 41  1  0
 41 17  2  0
M  CHG  2   1  -1  17   1
M  END
> <name>
CCI_2022

> <id>
29444

> <plate>
HYCPK24641

> <well>
J15

> <supplier_cmpd_name>
Calmidazolium chloride

> <ctcr_id>
15317

> <supplier_cmpd_id>
HY-103319

> <smiles>
[Cl-].Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(CC(OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"R 24571",HY-103319,"Calmidazolium chloride","Calmidazolium chloride"}

> <pdid>

> <targets>
{Autophagy,CaMK}

> <classes>
{Autophagy,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    3.8794    3.7535    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2235   -5.5086    0.0000 N   0  0
    1.2235   -6.6267    0.0000 C   0  0
    0.7553   -8.0517    0.0000 C   0  0
   -0.7130   -8.3588    0.0000 C   0  0  1  0  0  0
   -1.1812   -9.7838    0.0000 N   0  0
   -1.7130   -7.2408    0.0000 C   0  0  2  0  0  0
   -3.1813   -7.5479    0.0000 O   0  0
   -1.2448   -5.8157    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 18  1  0
 16 26  2  0
 26  9  1  0
 26 13  1  0
  7 27  2  0
 27  3  1  0
M  END
> <name>
CCI_2022

> <id>
29445

> <plate>
HYCPK24645

> <well>
M22

> <supplier_cmpd_name>
BMS-690514

> <ctcr_id>
15836

> <supplier_cmpd_id>
HY-10333

> <smiles>
COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10333,BMS-690514,BMS-690514}

> <pdid>
PD046432

> <targets>
{EGFR,VEGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 Cl  0  0
    5.1912   -4.5090    0.0000 Cl  0  0
    5.1937   -3.0093    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
M  END
> <name>
CCI_2022

> <id>
29446

> <plate>
HYCPK24640

> <well>
K4

> <supplier_cmpd_name>
PETCM

> <ctcr_id>
15212

> <supplier_cmpd_id>
HY-103349

> <smiles>
OC(Cc1ccncc1)C(Cl)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103349,PETCM,PETCM}

> <pdid>
PD021801

> <targets>
{Apoptosis,Caspase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -6.9650    8.6133    0.0000 C   0  0
   -6.1814    9.8924    0.0000 O   0  0
   -8.4653    8.6529    0.0000 N   0  0
   -9.1822    9.9719    0.0000 C   0  0
   -9.9200   11.2544    0.0000 C   0  0
   -9.1366   12.5336    0.0000 C   0  0
   -7.6371   12.4947    0.0000 C   0  0
   -6.9211   11.1767    0.0000 C   0  0
   -7.7045    9.8975    0.0000 C   0  0
  -10.6825   10.0110    0.0000 C   0  0
  -11.4657    8.7318    0.0000 O   0  0
  -11.3996   11.3295    0.0000 N   0  0
  -12.8999   11.3686    0.0000 C   0  0
  -13.6170   12.6870    0.0000 C   0  0
  -14.3337   14.0047    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  3  0
M  END
> <name>
CCI_2022

> <id>
29447

> <plate>
HYCPK24634

> <well>
C5

> <supplier_cmpd_name>
L-006235

> <ctcr_id>
14087

> <supplier_cmpd_id>
HY-103352

> <smiles>
CN1CCN(CC1)c2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)NCC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-235,HY-103352,L-006235,L-006235}

> <pdid>
PD070252

> <targets>
{Cathepsin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    0.0661  -14.8756    0.0000 F   0  0
   -0.3913  -13.4470    0.0000 C   0  0
   -1.8573  -13.1293    0.0000 F   0  0
   -1.3996  -14.5576    0.0000 F   0  0
    0.6170  -12.3354    0.0000 C   0  0
    2.0831  -12.6526    0.0000 C   0  0
    3.0909  -11.5415    0.0000 C   0  0
    2.6325  -10.1133    0.0000 C   0  0
    1.1665   -9.7960    0.0000 C   0  0
    0.7050   -8.3678    0.0000 N   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 N   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.1587  -10.9071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
  9 30  2  0
 30  5  1  0
M  END
> <name>
CCI_2022

> <id>
29448

> <plate>
HYCPK24644

> <well>
I22

> <supplier_cmpd_name>
Talniflumate

> <ctcr_id>
11387

> <supplier_cmpd_id>
HY-103370

> <smiles>
FC(F)(F)c1cccc(Nc2ncccc2C(=O)OC2OC(=O)c3ccccc23)c1

> <pd_targets>
{PTGS1,PTGS2,CLCNKA}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Ion channels","Eicosanoid turnover","Other ion channels",Cyclooxygenase,"Chloride channels","ClC family"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Ion channel transport","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels"
,"Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{CLCA1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{CAS-66898-62-2,CAS66898622,Talniflumate,66898-62-2,66898622,Somalgen,Lomucin,Talniflumato,"BA 7602-06","BA 760206","Phthalidyl 2-(3-trifluoromethylanilino)nicotinate","Phthalidyl 2(3trifluoromethylan
ilino)nicotinate","BA7602-06; Somalgen","BA760206; Somalgen",Ba-7602-06,Ba760206,NCGC00167754-01,NCGC0016775401,DSSTox_CID_26740,DSSToxCID26740,DSSTox-CID-26740,"DSSTox CID 26740",DSSTox_RID_81869,DSS
ToxRID81869,DSSTox-RID-81869,"DSSTox RID 81869",DSSTox_GSID_46740,DSSToxGSID46740,DSSTox-GSID-46740,"DSSTox GSID 46740",Talnifl,T4503}

> <pdid>
PD009267

> <targets>
{hCLCA1/mCLCA3,COX,Cl-/HCO3- exchanger,GCNT3,Chloride Channel}

> <classes>
{Membrane transporter/Ion channel,Immunology/Inflammation,Metabolism,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{48229}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    3.4402   -5.2203    0.0000 C   0  0
    2.0800   -4.5880    0.0000 N   0  0
    0.7736   -5.3253    0.0000 C   0  0
   -0.3312   -4.3107    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
   -1.1781   -2.7894    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  2  1  1
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 24  1  0
 24 25  2  0
 25  5  1  0
 25 10  1  0
M  END
> <name>
CCI_2022

> <id>
29449

> <plate>
HYCPK24641

> <well>
J11

> <supplier_cmpd_name>
Phenserine

> <ctcr_id>
15315

> <supplier_cmpd_id>
HY-103374

> <smiles>
CN1CC[C@]2(C)[C@H]1N(C)c3ccc(OC(=O)Nc4ccccc4)cc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(-)-Eseroline phenylcarbamate",(-)-Phenserine,HY-103374,Phenserine,Phenserine}

> <pdid>
PD002716

> <targets>
{AChE,Amyloid-²}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
29450

> <plate>
HYCPK24633

> <well>
H21

> <supplier_cmpd_name>
1-Aminobenzotriazole

> <ctcr_id>
13967

> <supplier_cmpd_id>
HY-103389

> <smiles>
Nn1nnc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ABT,3-Aminobenzotriazole,HY-103389,1-Aminobenzotriazole,1-Aminobenzotriazole}

> <pdid>
PD015474

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -3.7793  -11.3955    0.0000 O   0  0
   -4.2401   -9.9681    0.0000 C   0  0
   -5.7077   -9.6537    0.0000 N   0  0
   -6.7155  -10.7648    0.0000 C   0  0
   -8.1816  -10.4476    0.0000 C   0  0
   -8.6399   -9.0193    0.0000 N   0  0
   -7.6322   -7.9083    0.0000 C   0  0
   -6.1661   -8.2254    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  2  0
 23 18  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
M  END
> <name>
CCI_2022

> <id>
29451

> <plate>
HYCPK24642

> <well>
K19

> <supplier_cmpd_name>
KW-2449

> <ctcr_id>
6245

> <supplier_cmpd_id>
HY-10339

> <smiles>
O=C(N1CCNCC1)c2ccc(C=Cc3[nH]nc4ccccc34)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ABL1,AURKA,AURKB,FLT3}

> <broad_moa>
{"Abl kinase inhibitor","Aurora kinase inhibitor","FLT3 inhibitor"}

> <synonyms>
{(E)-(4-(2-(1H-Indazol-3-yl)vinyl)-phenyl)(piperazin-1-yl)methanone,(E)(4(2(1HIndazol3yl)vinyl)phenyl)(piperazin1yl)methanone,(4-(2-(1H-indazol-3-yl)ethenyl)phenyl)-(1-piperazinyl)methanone,(4(2(1Hind
azol3yl)ethenyl)phenyl)(1piperazinyl)methanone,CHEMBL3184303,HMS3655N04,HMS3672K17,AKOS026750435,NCGC00346569-01,NCGC0034656901,DB-058275,DB058275,FT-0771733,FT0771733,Q27163287,(4-(2-(1H-indazol-3-y,
(4(2(1Hindazol3y,S2158,"KW 2449",KW-2449}

> <pdid>

> <targets>
{FLT3,Bcr-Abl,FLT-3,"Aurora Kinase"}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{67089852}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  9  1  0
M  END
> <name>
CCI_2022

> <id>
29452

> <plate>
HYCPK24633

> <well>
H11

> <supplier_cmpd_name>
Stiripentol

> <ctcr_id>
1300

> <supplier_cmpd_id>
HY-103392

> <smiles>
CC(C)(C)C(O)/C=C/c1ccc2OCOc2c1

> <pd_targets>
{GABRA1,GABRB2,GABRG2,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB3,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LDHA,LDHB}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Oxidoreductase,"GABA-A receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism"}

> <broad_targets>
{GABRA3}

> <broad_moa>
{"GABA uptake inhibitor"}

> <synonyms>
{STIRIPENTOL,Diacomit,49763-96-4,49763964,"BCX 2600",BCX-2600,BCX2600,"1-(Benzo(d)(1,3)dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol","1(Benzo(d)(1,3)dioxol5yl)4,4dimethylpent1en3ol",MFCD00869310,"1-(1,3-Be
nzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol","1(1,3Benzodioxol5yl)4,4dimethyl1penten3ol","4,4-Dimethyl-1-((3,4-methylenedioxy)phenyl)-1-penten-3-ol","4,4Dimethyl1((3,4methylenedioxy)phenyl)1penten3ol",
NCGC0,T4498,SAM001247042,Stiripentol,CPD000449279}

> <pdid>
PD002858

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5311454}

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
   12.7876   -2.2563    0.0000 Cl  0  0
   10.2876   -2.2563    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 N   0  0
  -11.7021    3.7223    0.0000 C   0  0
  -12.9973    2.9658    0.0000 C   0  0
  -12.9898    1.4658    0.0000 O   0  0
  -11.6870    0.7224    0.0000 C   0  0
  -10.3917    1.4789    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 15 25  1  0
 25 26  2  0
 26 12  1  0
  4 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
29453

> <plate>
HYCPK24642

> <well>
D18

> <supplier_cmpd_name>
Tirbanibulin (dihydrochloride)

> <ctcr_id>
16142

> <supplier_cmpd_id>
HY-10340A

> <smiles>
Cl.Cl.O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"KX2-391 (dihydrochloride)","KX-01 (dihydrochloride)",HY-10340A,"Tirbanibulin (dihydrochloride)","Tirbanibulin (dihydrochloride)"}

> <pdid>
PD003466

> <targets>
{Src,Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    9.6347   -0.9886    0.0000 Cl  0  0
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    5.1522   -1.5883    0.0000 C   0  0
    6.5858   -1.1471    0.0000 C   0  0
    7.1347    0.2489    0.0000 C   0  0
    6.3855    1.5484    0.0000 N   0  0
    4.9024    1.7729    0.0000 C   0  0
    3.8022    0.7533    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  2  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
29454

> <plate>
HYCPK24642

> <well>
D6

> <supplier_cmpd_name>
Fasudil (Hydrochloride)

> <ctcr_id>
16143

> <supplier_cmpd_id>
HY-10341

> <smiles>
Cl.O=S(=O)(N1CCCNCC1)c2cccc3cnccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HA-1077 (Hydrochloride)","AT-877 (Hydrochloride)",HY-10341,"Fasudil (Hydrochloride)","Fasudil (Hydrochloride)"}

> <pdid>
PD001304

> <targets>
{Rho-kinases,Autophagy,"Calcium Channel",HIV,PKA,PKC,ROCK}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,Cytoskeleton,Epigenetics,Membrane Transporter/Ion Channel,Neuronal Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    7.6431   -6.6564    0.0000 C   0  0
    6.5256   -5.6559    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  1  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29455

> <plate>
HYCPK24637

> <well>
C14

> <supplier_cmpd_name>
Raclopride

> <ctcr_id>
5299

> <supplier_cmpd_id>
HY-103414

> <smiles>
CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC

> <pd_targets>
{CYP2C19,HTR2C,HTR6,KDM4E,DRD2,KMT2A,HTR2A,ALD,DRD1,DRD3,DRD4,DRD5,CYP2D6,CYP2C9,HRH1,HTR7,HSD17B10,HTR1A,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Eraser,Reader,Oxidoreductase,Protease,"Cytochrome P450 family 2","Small molecule receptor (fa
mily A GPCR)","Lysine demethylase",Bromodomain,"Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 2C","Monoamine receptor","Jumonji domain-containing","Cytochrome P450 family 2D","M
etallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 2C19","Serotonin receptor","Dopamine receptor","Cytochrome P450 2D6","Cytochrome P450 2C9","Histamine receptor","Metallo protease
 M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","1.14.11.- Histone demethylases
","Dopamine receptors","2.1.1.43 Histone methyltransferases (HMTs)","Histamine receptors","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Gene expression (Transcription)","Biological oxidations","Signaling by GPCR","Infectious disease","RNA Polymerase II Transcription","Metabolism of amino acid
s and derivatives","Phase I - Functionalization of compounds","GPCR ligand binding","Leishmania infection","Generic Transcription Pathway","Branched-chain amino acid catabolism","Uptake and actions of
 bacterial toxins","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Uptake and fun
ction of anthrax toxins",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function","CYP2E1 reactions","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Histamine receptors","Aromatic amines can be N-hydro
xylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{DRD2,DRD3,HTR1A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RACLOPRIDE,84225-95-6,84225956,UNII-430K3SOZ7G,UNII430K3SOZ7G,CHEMBL8809,430K3SOZ7G,NCGC00025303-03,NCGC0002530303,DSSTox_CID_25687,DSSToxCID25687,DSSTox-CID-25687,"DSSTox CID 25687",DSSTox_RID_81059
,DSSToxRID81059,DSSTox-RID-81059,"DSSTox RID 81059",DSSTox_GSID_45687,DSSToxGSID45687,DSSTox-GSID-45687,"DSSTox GSID 45687",Racloprida,Raclopridum,(3H)raclopride,(3H)-raclopride,SMR000449275,CAS-84225
-95-6,CAS84225956,"Raclopridum (Latin)",S-(-)-racl,S()racl,SAM001247072,Prestw-1325,CPD000449275,Raclopride}

> <pdid>
PD002893

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{3033769}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    6.3990    0.4222    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3662    1.8842    0.0000 C   0  0
    0.1292    2.0455    0.0000 C   0  0
    0.3810    3.5654    0.0000 C   0  0
    1.5739    4.5948    0.0000 C   0  0
    2.8381    3.8091    0.0000 C   0  0
    2.5772    2.3465    0.0000 C   0  0
    1.3963    1.2779    0.0000 C   0  0
    1.1662    2.2456    0.0000 C   0  0
    0.2143    4.3552    0.0000 C   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 15  8  1  0
  6 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  0
 24 16  1  0
 20 25  1  0
 25 16  1  0
M  END
> <name>
CCI_2022

> <id>
29456

> <plate>
HYCPK24636

> <well>
P6

> <supplier_cmpd_name>
A-77636 (hydrochloride)

> <ctcr_id>
14618

> <supplier_cmpd_id>
HY-103416

> <smiles>
Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103416,"A-77636 (hydrochloride)","A-77636 (hydrochloride)"}

> <pdid>
PD007559

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 45  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 C   0  0
    6.2823   -1.5084    0.0000 C   0  0
    7.6962   -2.0093    0.0000 O   0  0
    5.8565   -0.0701    0.0000 N   0  0
    4.3570   -0.0307    0.0000 C   0  0
    3.4982    1.1992    0.0000 O   0  0
    4.9973   -3.8578    0.0000 C   0  0
    6.2559   -4.6520    0.0000 C   0  0
    5.8646   -6.1001    0.0000 N   0  0
    6.8064   -7.2685    0.0000 C   0  0
    8.2966   -7.1489    0.0000 C   0  0
    9.1474   -8.3843    0.0000 C   0  0
    8.5029   -9.7388    0.0000 N   0  0
    7.0076   -9.8579    0.0000 C   0  0
    6.1569   -8.6225    0.0000 C   0  0
    9.3516  -10.9766    0.0000 C   0  0
    8.7048  -12.3309    0.0000 C   0  0
    9.5513  -13.5693    0.0000 C   0  0
    8.9021  -14.9216    0.0000 C   0  0
    7.4064  -15.0355    0.0000 C   0  0
    6.5599  -13.7972    0.0000 C   0  0
    7.2091  -12.4449    0.0000 N   0  0
    4.3672   -6.1750    0.0000 C   0  0
    3.4207   -7.3387    0.0000 C   0  0
    1.9397   -7.1008    0.0000 C   0  0
    1.4052   -5.6993    0.0000 C   0  0
    2.3517   -4.5356    0.0000 C   0  0
    3.8327   -4.7735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 20 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 18  1  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
29457

> <plate>
HYCPK24642

> <well>
B18

> <supplier_cmpd_name>
Enzastaurin

> <ctcr_id>
3854

> <supplier_cmpd_id>
HY-10342

> <smiles>
Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(C5CCN(CC5)Cc6ccccn6)c7ccccc47

> <pd_targets>
{PRKCA,DMPK,RPS6KA6,MET,RPS6KA4,MYLK4,MINK1,MAP4K1,CDK3,AXL,CDK7,PAK3,CLK1,CDK16,PRKG1,MELK,HIPK2,CLK4,PKN1,PRKCG,GRK7,PRKG2,AKT3,PRKCB,CAMK2D,PRKACA,CLK2,PIM1,RPS6KB1,CDKL2,STK17A,KIT,FLT3,PRKCH,TNK1
,RPS6KA5,PRKCE,PRKCZ,PRKCQ,STK26,MAP3K19,DYRK1B,PRKCD,PRKAA2,CDK14,PIP5K1C,FGFR1,PHKG1,JAK3,FLT4,TLK2,GSK3B,PRKACB,PIM3,CDK15,PDGFRB,RPS6KA1,RPS6KA3,CAMK2A,CAMK2B,CAMK2G,SLK,AAK1,STK33,MAPK15,STK3,DYR
K1A,HIPK4,NUAK2,CDK9,HIPK1,BMP2K,CAMKK2,STK16,CDK2,CILK1,GRK1,RPS6KA2,PIM2,TLK1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","AGC protein kinase group","TK protein kinase group","CAMK protein kinase group","STE protein kinase group","CMGC protein kinase group","Other protein kinas
e group","AGC protein kinase PKC family","AGC protein kinase DMPK family","AGC protein kinase RSK family","Tyrosine protein kinase Met family","CAMK protein kinase MLCK family","STE protein kinase STE
20 family","CMGC protein kinase CDK family","Tyrosine protein kinase Axl family","CMGC protein kinase CLK family","AGC protein kinase PKG family","CAMK protein kinase CAMK1 family","CMGC protein kinas
e DYRK family","AGC protein kinase PKN family","AGC protein kinase GRK family","AGC protein kinase AKT family","CAMK protein kinase CAMK2 family","AGC protein kinase PKA family","CAMK protein kinase P
IM family","CMGC protein kinase CDKL family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ack family","STE protein kinase STE11 family","Tyrosine p
rotein kinase FGFR family","CAMK protein kinase PHk family","Tyrosine protein kinase JakA family","Tyrosine protein kinase VEGFR family","Other protein kinase TLK family","CMGC protein kinase GSK fami
ly","Other protein kinase NAK family","CAMK protein kinase unique family","CMGC protein kinase MAPK family","Other protein kinase CAMKK family","CMGC protein kinase RCK family","AGC protein kinase PKC
 alpha subfamily","AGC protein kinase GEK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily","CMGC p
rotein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase TAIRE subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase H
IPK subfamily","AGC protein kinase GRK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinase PKC delta subfam
ily","STE protein kinase YSK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase PFTAIRE","STE protein kinase SLK subfamily","STE protein kinase 
MST subfamily","CAMK protein kinase NuaK subfamily","CMGC protein kinase CDK9 subfamily","Other protein kinase Meta subfamily","CMGC protein kinase MAK"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","Protein kinase C (PKC) family","DMPK family","RSK family","TK: Tyrosine kinase"
,"Myosin Light Chain Kinase (MLCK) family","STE20 family","Cyclin-dependent kinase (CDK) family","CLK family","Protein kinase G (PKG) family","CAMK-like (CAMKL) family","Dual-specificity tyrosine-(Y)-
phosphorylation regulated kinase (DYRK) family","Protein kinase N (PKN) family","G protein-coupled receptor kinases (GRKs)","Akt (Protein kinase B","PKB) family","CAMK2 family","Protein kinase A (PKA)
 family","PIM family","Cyclin-dependent kinase-like (CDKL) family","Death-associated kinase (DAPK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Phosphorylase kina
se (PHK) family","Other protein kinases","Glycogen synthase kinase (GSK) family","CAMK-unique family","Mitogen-activated protein kinases (MAP kinases)","RCK family","Delta subfamily","GEK subfamily","
RSK subfamily","Receptor tyrosine kinases (RTKs)","MSK subfamily","MSN subfamily","KHS subfamily","CDK1 subfamily","CDK7 subfamily","PAKA subfamily","TAIRE subfamily","MELK subfamily","HIPK subfamily"
,"Alpha subfamily","Opsin/rhodopsin kinases","p70 subfamily","Eta subfamily","Non-receptor tyrosine kinases (nRTKs)","Iota subfamily","YSK subfamily","STE20 subfamily","Dyrk1 subfamily","AMPK subfamil
y","Tousled-like kinase (TLK) family","GSK subfamily","SLK subfamily","NAK family","Erk7 subfamily","MST subfamily","NuaK subfamily","CDK9 subfamily","Numb-associated kinase (NAK) family","CAMKK famil
y","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Typ
e V RTKs: FGF (fibroblast growth factor) receptor family","Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Meta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Neuronal System","Developmental Biology","Cellular responses to external stimuli",Disease,Hemostasis,"Gene expression (Transcription)","Cell Cycle","Immune
 System","Programmed Cell Death",Metabolism,"Vesicle-mediated transport","Signaling by GPCR","Cardiac conduction","Transmission across Chemical Synapses","Nervous system development","Cellular respons
es to stress","Signaling by Receptor Tyrosine Kinases","Infectious disease","Platelet homeostasis","RNA Polymerase II Transcription","Signaling by Rho GTPases","MAPK family signaling cascades",Mitotic
,"Diseases of signal transduction by growth factor receptors and second messengers","MTOR signalling","Innate Immune System","Signaling by Nuclear Receptors",Apoptosis,"Intracellular signaling by seco
nd messengers","Metabolism of carbohydrates","Cytokine Signaling in Immune system","Membrane Trafficking","Signaling by Hippo","GPCR downstream signalling","Ion homeostasis","Neurotransmitter receptor
s and postsynaptic signal transmission","Axon guidance","Cellular Senescence","Signaling by VEGF","HIV Infection","Nitric oxide stimulates guanylate cyclase","Generic Transcription Pathway","RHO GTPas
e Effectors","MAPK1/MAPK3 signaling","M Phase","Mitotic G2-G2/M phases","FLT3 signaling in disease","mTORC1-mediated signalling","Signaling by KIT in disease","Signaling by Insulin receptor","Toll-lik
e Receptor Cascades","Fcgamma receptor (FCGR) dependent phagocytosis","ESR-mediated signaling","Apoptotic execution phase","Signaling by FGFR in disease","DAG and IP3 signaling","Glycogen metabolism",
"Signaling by Interleukins","SARS-CoV Infections","PIP3 activates AKT signaling","Clathrin-mediated endocytosis","Mitotic G1 phase and G1/S transition","G alpha (i) signalling events","Activation of N
MDA receptors and postsynaptic events","Semaphorin interactions","L1CAM interactions","Oxidative Stress Induced Senescence","VEGFA-VEGFR2 Pathway","HIV Life Cycle","EPH-Ephrin signaling","cGMP effects
","Transcriptional Regulation by TP53","RHO GTPases activate PKNs","Glutamate binding","activation of AMPA receptors and synaptic plasticity","RAF/MAP kinase cascade","Mitotic Prophase","G2/M Transiti
on","Signaling by FLT3 ITD and TKD mutants","Drug resistance of KIT mutants","Insulin receptor signalling cascade","G alpha (z) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Role of phosph
olipids in phagocytosis","Extra-nuclear estrogen signaling","Apoptotic cleavage of cellular proteins","Signaling by FGFR1 in disease","CaM pathway","Glycogen breakdown (glycogenolysis)","Interleukin-2
 family signaling","VEGF ligand-receptor interactions","SARS-CoV-1 Infection","Negative regulation of the PI3K/AKT network","Cargo recognition for clathrin-mediated endocytosis","G0 and Early G1","Vis
ual phototransduction","Post NMDA receptor activation events","Sema4D in semaphorin signaling","Recycling pathway of L1","Late Phase of HIV Life Cycle","Ephrin signaling","Regulation of TP53 Activity"
,"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Trafficking of AMPA receptors","RAS processing","Nuclear Envelope Breakdown","Centrosome maturation"
,"STAT5 activation downstream of FLT3 ITD mutants","Dasatinib-resistant KIT mutants","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","Estrogen-stimulated signaling through PRKCZ
","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","FGFR1 mutant receptor activation","Calmodulin induced events","Interleukin-15 signaling","VEGF binds to VEGFR leading to receptor
 dimerization","SARS-CoV-1 Genome Replication and Transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","The phototransduction cascade","CREB1 phosphorylation through NMDA receptor-mediated 
activation of RAS signaling","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","Trafficking of GluR2
-containing AMPA receptors","Regulation of TP53 Expression and Degradation","Depolymerisation of the Nuclear Lamina","Loss of proteins required for interphase microtubule organization from the centros
ome","PI3K Cascade","MAP kinase activation","Signaling by activated point mutants of FGFR1","Replication of the SARS-CoV-1 genome","PKA-mediated phosphorylation of CREB","Activation of AMPK downstream
 of NMDARs",Inactivation,"recovery and regulation of the phototransduction cascade","RSK activation","HIV Transcription Elongation","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx th
rough NMDA receptor","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","PKA activation","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylat
ion","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{AKT1,GSK3B,PRKCA,PRKCB,PRKCD,PRKCG}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{Enzastaurin,170364-57-5,170364575,"Enzastaurin (LY317615)",LY317615,LY-317615,UNII-UC96G28EQF,UNIIUC96G28EQF,"Enzastaurin free base",UC96G28EQF,"LY 317615",CHEMBL300138,"170364-57-5 (free base)","170
364575 (free base)",DSSTox_CID_24029,DSSToxCID24029,DSSTox-CID-24029,"DSSTox CID 24029",DSSTox_RID_80101,DSSToxRID80101,DSSTox-RID-80101,"DSSTox RID 80101",DSSTox_GSID_44029,DSSToxGSID44029,DSSTox-GSI
D-44029,"DSSTox GSID 44029",C32H29N5O2,CAS-170364,CAS170364,T6280,S1055,ENZASTAURIN}

> <pdid>
PD003282

> <targets>
{PKC,"PKC-beta Inhibitors",Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{176167}

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.7390   -2.9810    0.0000 C   0  0
   -4.2067   -3.2906    0.0000 C   0  0
   -4.8189   -4.6599    0.0000 O   0  0
   -4.9546   -1.9904    0.0000 N   0  0
   -3.9491   -0.8772    0.0000 C   0  0
   -4.2500    0.5923    0.0000 O   0  0
   -1.6193   -3.9804    0.0000 C   0  0
   -0.2027   -3.5242    0.0000 C   0  0
    0.6571   -4.7533    0.0000 N   0  0
   -0.2458   -5.9501    0.0000 C   0  0
    0.0398   -7.4227    0.0000 C   0  0
   -1.0927   -8.4063    0.0000 C   0  0
   -2.5108   -7.9173    0.0000 C   0  0
   -2.7963   -6.4448    0.0000 C   0  0
   -1.6639   -5.4612    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
29458

> <plate>
HYCPK24642

> <well>
A17

> <supplier_cmpd_name>
Sotrastaurin

> <ctcr_id>
4215

> <supplier_cmpd_id>
HY-10343

> <smiles>
CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56

> <pd_targets>
{PTK2,AKT1,PKN2,PRKCB,PRKCA,KDR,JAK1,AXL,MST1R,BRSK1,RPS6KB1,PRKCD,FLT4,PDK1,PRKCZ,PRKCH,PRKCE,CCNA1,CCNA2,CDK2,CAMK2A,GSK3A,PIM1,PRKCI,FER,MAP4K5,CYP3A4,CAMK2D,GSK3B,PRKCQ,PRKAA1,MARK3,JAK3,FYN,ERBB2
,TAOK1,PIM3,DYRK3,CDK1,GRK5,PDGFRB,CAMK2B,SLK,PLK1,PRKG1,MAP4K4,STK3,AKT2,CDK5,MINK1,PRKCG,CAMK1D,RPS6KA3,SGK2,CAMK2G,LRRK2,PIM2,PDPK1,ABL1,EGFR,MAP2K1,LTK,PRKD1,PRKD3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","TK protein kinase group","AGC protein kinase group","CAMK protein kinase group","Atypical protein kinase group","CMGC prot
ein kinase group","STE protein kinase group","Cytochrome P450 family 3A","Other protein kinase group","TKL protein kinase group","Tyrosine protein kinase Fak family","AGC protein kinase AKT family","A
GC protein kinase PKN family","AGC protein kinase PKC family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Axl family","Tyrosine protein kinase
 Met family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK family","Atypical protein kinase PDHK subfamily","CMGC protein kinase CDK family","CAMK protein kinase CAMK2 family","CMGC prote
in kinase GSK family","CAMK protein kinase PIM family","Tyrosine protein kinase Fer family","STE protein kinase STE20 family","Cytochrome P450 3A4","Tyrosine protein kinase Src family","Tyrosine prote
in kinase EGFR family","CMGC protein kinase DYRK family","AGC protein kinase GRK family","Tyrosine protein kinase PDGFR family","Other protein kinase PLK family","AGC protein kinase PKG family","AGC p
rotein kinase SGK family","TKL protein kinase LRRK family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Abl family","STE protein kinase STE7 family","Tyrosine protein kinase Alk family
","AGC protein kinase PKC alpha subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC iota subfamily","AGC
 protein kinase PKC eta subfamily","CMGC protein kinase CDC2 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase AMPK subfamily","CAMK protein kinase MARK subfamily","Tyrosine protein k
inase SrcA","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase GRK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","STE prote
in kinase MST subfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases",Atypi
cal,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CYP3 family","TK: Tyrosine kinase","Akt (Protein kinase B","PKB) family","Prot
ein kinase N (PKN) family","Protein kinase C (PKC) family","CAMK-like (CAMKL) family","RSK family","PDHK family","CAMK2 family","Glycogen synthase kinase (GSK) family","PIM family","STE20 family","Dua
l-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Cyclin-dependent kinase (CDK) family","G protein-coupled receptor kinases (GRKs)","Other protein kinases","Protein kinase G 
(PKG) family","CAMK1 family","SGK family","TKL: Tyrosine kinase-like","PDK1 family","STE7 family","Non-receptor tyrosine kinases (nRTKs)","Alpha subfamily","Delta subfamily","Receptor tyrosine kinases
 (RTKs)","BRSK subfamily","p70 subfamily","Iota subfamily","Eta subfamily","GSK subfamily","KHS subfamily","AMPK subfamily","MARK subfamily","TAO subfamily","Dyrk2 subfamily","CDK1 subfamily","GRK4 su
bfamily","SLK subfamily","Polo-like kinase (PLK) family","MSN subfamily","MST subfamily","CDK5 subfamily","RSK subfamily","Leucine-rich repeat kinase (LRRK) family","Fak family","Type IV RTKs: VEGF (v
ascular endothelial growth factor) receptor family","Janus kinase (JakA) family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor fa
mily","Fer family","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type XIX RTKs: Leukocyte tyrosine kin
ase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","Cell Cycle","Immune System",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,"Cellular responses to external stimuli","
Transport of small molecules","Infectious disease","RNA Polymerase II Transcription","Signaling by Rho GTPases",Mitotic,"Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling
 in Immune system","MTOR signalling","Intracellular signaling by second messengers","The citric acid (TCA) cycle and respiratory electron transport","Signaling by Nuclear Receptors","Innate Immune Sys
tem","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Death Receptor Signalling","Metabolism of lipids","Nervous system devel
opment","Platelet homeostasis","Cellular responses to stress","Signaling by Hippo","Ion channel transport","Signaling by Non-Receptor Tyrosine Kinases","Leishmania infection","Generic Transcription Pa
thway","RHO GTPase Effectors","M Phase","GPCR downstream signalling","Signaling by VEGF","Interferon Signaling","Signaling by MST1","mTORC1-mediated signalling","DAG and IP3 signaling","Pyruvate metab
olism and Citric Acid (TCA) cycle","ESR-mediated signaling","Fcgamma receptor (FCGR) dependent phagocytosis","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","FL
T3 signaling in disease","p75 NTR receptor-mediated signalling","Signaling by SCF-KIT","Biosynthesis of specialized proresolving mediators (SPMs)","Oncogenic MAPK signaling","Signaling by Interleukins
","HIV Infection","Axon guidance","Regulation of mitotic cell cycle","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Nitric oxide stimulates guanylate cyclase","Cellular Senescence","Signalin
g by Insulin receptor","Toll-like Receptor Cascades","Stimuli-sensing channels","Signaling by PTK6","Signaling by NTRKs","Parasite infection","Transcriptional Regulation by TP53","RHO GTPases activate
 PKNs","Mitotic Prophase","G alpha (i) signalling events","VEGFA-VEGFR2 Pathway","Antiviral mechanism by IFN-stimulated genes","CaM pathway","VEGF ligand-receptor interactions","Pyruvate metabolism","
Extra-nuclear estrogen signaling","G alpha (z) signalling events","Role of phospholipids in phagocytosis","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Signaling by FL
T3 ITD and TKD mutants","p75NTR signals via NF-kB","Biosynthesis of DHA-derived SPMs","Signaling by RAS mutants","Interleukin-2 family signaling","Host Interactions of HIV factors","Semaphorin interac
tions","Mitotic Metaphase and Anaphase","APC/C-mediated degradation of cell cycle proteins","G alpha (q) signalling events","Negative regulation of the PI3K/AKT network","G2/M Transition","cGMP effect
s","Oxidative Stress Induced Senescence","Insulin receptor signalling cascade","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Toll Like Receptor 5 (TLR5) Cascade","PTK6 pr
omotes HIF1A stabilization","Signaling by NTRK1 (TRKA)","Leishmania phagocytosis","Regulation of TP53 Activity","Nuclear Envelope Breakdown","Visual phototransduction","VEGFR2 mediated cell proliferat
ion","ISG15 antiviral mechanism","Calmodulin induced events","VEGF binds to VEGFR leading to receptor dimerization","Regulation of pyruvate dehydrogenase (PDH) complex","Estrogen-stimulated signaling 
through PRKCZ","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","STAT5 activation downstream of FLT3 ITD mutants","p75NTR recruits signalling complexes","Biosyn
thesis of maresins","Signaling downstream of RAS mutants","Interleukin-15 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D in semaphorin signaling","Mitotic Anaphase"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Centrosome maturation","IRS-mediated signalling","Trafficking of AMPA 
receptors","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","FCGR3A-mediated phagocytosis","Regulation of TP53 Expression and Degrad
ation","Depolymerisation of the Nuclear Lamina","The phototransduction cascade","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Replication of the SARS-CoV-1 genome
","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","Sema4D induced cell migration and growth-cone collapse","Separation of Sister
 Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Loss of proteins required for interphase microtubule organization from the centrosome","PI3K Cascade","Trafficking of GluR2-contain
ing AMPA receptors","MAP kinase activation","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Regulation of TP53 Degradation",Inactivation,"recovery and regulation of the phototrans
duction cascade","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mit
otic centrosomes","PKB-mediated events","MAPK targets/ Nuclear events mediated by MAP kinases","Frs2-mediated activation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","PDE3B signalling","CRE
B phosphorylation"}

> <broad_targets>
{PRKCA,PRKCB,PRKCD,PRKCE,PRKCH,PRKCQ}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{Sotrastaurin,425637-18-9,425637189,AEB071,"Sotrastaurin (AEB071)",AEB-071,UNII-7I279E1NZ8,UNII7I279E1NZ8,NVP-AEB071,NVPAEB071,"AEB 071",CHEBI:90531,7I279E1NZ8,"Sotrastaurin (USAN:INN)",sotrastaurina,
sotrastaurine,sotrastaurinum,Kinome_2717,Kinome2717,Kinome-2717,"Kinome 2717","Sotrastaurin (USAN/INN)",NVP-AEB-071,CHEMBL,T6278,16726,S2791,sotrastaurin}

> <pdid>
PD003283

> <targets>
{PKC}

> <classes>
{TGF-beta/Smad,Epigenetics}

> <pubchem_cids>
{10296883}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9852    2.6764    0.0000 Br  0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6528   -0.2484    0.0000 O   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.9046   -2.9463    0.0000 C   0  0
   -3.6237   -4.2627    0.0000 C   0  0
   -2.8432   -5.5436    0.0000 C   0  0
   -1.3436   -5.5082    0.0000 C   0  0
   -0.6245   -4.1918    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
29459

> <plate>
HYCPK24637

> <well>
E4

> <supplier_cmpd_name>
SKF-83566

> <ctcr_id>
16037

> <supplier_cmpd_id>
HY-103430A

> <smiles>
CN1CCc2cc(Br)c(O)cc2C(C1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103430A,SKF-83566,SKF-83566}

> <pdid>
PD047114

> <targets>
{5-HT Receptor,Adenylate Cyclase,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    5.2002   -2.9938    0.0000 C   0  0
    6.5017   -3.7394    0.0000 C   0  0
    6.5068   -5.2394    0.0000 C   0  0
    5.2103   -5.9938    0.0000 C   0  0
    3.9087   -5.2482    0.0000 C   0  0
    2.6131   -6.0057    0.0000 C   0  0
    2.6204   -7.5057    0.0000 O   0  0
    1.3102   -5.2624    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 O   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 23 17  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 15 30  1  0
M  END
> <name>
CCI_2022

> <id>
29460

> <plate>
HYCPK24643

> <well>
N5

> <supplier_cmpd_name>
AZD 6482

> <ctcr_id>
7382

> <supplier_cmpd_id>
HY-10344

> <smiles>
C[C@@H](Nc1ccccc1C(=O)O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C

> <pd_targets>
{PIK3CB,PIK3CG,PIK3CD,PIK3CA,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System",Disease,"Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Cytokine Signaling in Immune system","Diseases of signal transduction by grow
th factor receptors and second messengers","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by Interleukins","Signaling by FGFR in disease","Insulin receptor signalling cascade","P
I Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FGFR1 in disease","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signalin
g","FGFR1 mutant receptor activation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{AZD6482,1173900-33-8,1173900338,"AZD 6482",AZD-6482,CHEMBL2165191,UNII-78G6MP5PZ5,UNII78G6MP5PZ5,78G6MP5PZ5,"1173900-33-8 (free base)","1173900338 (free base)",4urk,KIN-193,KIN193,PubChem19330,cc-495
,cc495,MLS006010986,GTPL8059,SCHEMBL1812377,CHEBI:91359,AOB3536,DTXSID00657619,"AZD 6482 (WHO-DD)","AZD 6482 (WHODD)",ACT06822,EX-A18,EXA18,S1462}

> <pdid>
PD003410

> <targets>
{PI3K,Autophagy}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{44137675}

$$$$
CCI_2022
  SciTegic11012413012D

 23 27  0  0  1  0            999 V2000
    1.3034   -3.7525    0.0000 Br  0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.6258   -3.4575    0.0000 O   0  0
    7.5055   -2.2426    0.0000 C   0  0
    6.6219   -1.0305    0.0000 O   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  1
 20 21  2  3
 21 22  1  0
 23 22  1  1
 23 11  1  0
 23 19  1  0
M  END
> <name>
CCI_2022

> <id>
29461

> <plate>
HYCPK24635

> <well>
G9

> <supplier_cmpd_name>
G15

> <ctcr_id>
14339

> <supplier_cmpd_id>
HY-103449

> <smiles>
Brc1cc2OCOc2cc1[C@@H]3Nc4ccccc4[C@@H]5C=CC[C@H]35

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103449,G15,G15}

> <pdid>
PD003589

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0059   -1.5004    0.0000 C   0  0
   -1.3792   -0.8952    0.0000 C   0  0
   -2.5899   -1.7605    0.0000 C   0  0
   -2.6129   -3.2604    0.0000 O   0  0
   -3.7830   -0.8514    0.0000 N   0  0
   -3.2871    0.5634    0.0000 C   0  0
   -4.0073    1.8792    0.0000 C   0  0
   -3.2279    3.1608    0.0000 C   0  0
   -1.7282    3.1266    0.0000 C   0  0
   -0.9488    4.4082    0.0000 F   0  0
   -1.0081    1.8108    0.0000 C   0  0
   -1.7875    0.5292    0.0000 C   0  0
    1.2903   -0.7456    0.0000 N   0  0
    2.4080   -1.7447    0.0000 C   0  0
    3.8992   -1.5823    0.0000 C   0  0
    4.7854   -2.7925    0.0000 C   0  0
    4.1805   -4.1651    0.0000 C   0  0
    2.6893   -4.3275    0.0000 C   0  0
    1.8030   -3.1173    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
29462

> <plate>
HYCPK24639

> <well>
M18

> <supplier_cmpd_name>
5'-Fluoroindirubinoxime

> <ctcr_id>
16073

> <supplier_cmpd_id>
HY-103464

> <smiles>
O\N=C/1\C(=C\2/C(=O)Nc3ccc(F)cc23)\Nc4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5'-FIO,HY-103464,5'-Fluoroindirubinoxime,5'-Fluoroindirubinoxime}

> <pdid>
PD050350

> <targets>
{Indirubin-3?-monoxime,5-Iodo-,FLT3}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.6396    6.0909    0.0000 C   0  0
    4.2776    5.4624    0.0000 C   0  0
    4.1398    3.9679    0.0000 O   0  0
    2.7771    3.3391    0.0000 C   0  0
    1.5521    4.2048    0.0000 O   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5242    2.0130    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.4977   -5.4580    0.0000 N   0  0
   -0.7455   -6.7567    0.0000 N   0  3
    0.0064   -8.0547    0.0000 N   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  9  1  0
 21 16  1  0
 18 22  1  0
 22 23  2  0
 23 24  2  0
M  CHG  2  23   1  24  -1
M  END
> <name>
CCI_2022

> <id>
29463

> <plate>
HYCPK24640

> <well>
H14

> <supplier_cmpd_name>
Ro15-4513

> <ctcr_id>
15180

> <supplier_cmpd_id>
HY-103476

> <smiles>
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103476,Ro15-4513,Ro15-4513}

> <pdid>
PD021786

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    3.2993   -4.4944    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    5.6947   -3.4326    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6373    6.4981    0.0000 O   0  0
   -1.2149    3.8587    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  3  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
29464

> <plate>
HYCPK24634

> <well>
O13

> <supplier_cmpd_name>
KHK-IN-2

> <ctcr_id>
14231

> <supplier_cmpd_id>
HY-103478

> <smiles>
C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103478,KHK-IN-2,KHK-IN-2}

> <pdid>
PD126333

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0102   -7.5017    0.0000 C   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 N   0  0
    2.6197  -10.4955    0.0000 C   0  0
    3.9163   -9.7412    0.0000 O   0  0
    2.6252  -11.9963    0.0000 C   0  0
    3.9254  -12.7443    0.0000 C   0  0
    3.9279  -14.2443    0.0000 C   0  0
    2.6300  -14.9964    0.0000 C   0  0
    1.3298  -14.2485    0.0000 C   0  0
    1.3274  -12.7485    0.0000 C   0  0
    0.0206  -10.5037    0.0000 C   0  0
    0.0234  -12.0038    0.0000 C   0  0
   -1.2742  -12.7563    0.0000 C   0  0
   -2.5747  -12.0089    0.0000 C   0  0
   -2.5776  -10.5089    0.0000 C   0  0
   -1.2801   -9.7563    0.0000 N   0  0
    7.7279   -4.8732    0.0000 O   0  0
    7.7279   -6.3732    0.0000 C   0  0
    6.4286   -7.1228    0.0000 O   0  0
    9.0278   -7.1232    0.0000 C   0  0
   10.3278   -6.3732    0.0000 C   0  0
   10.3293   -4.8724    0.0000 C   0  0
    9.0307   -4.1215    0.0000 O   0  0
   11.6285   -4.1228    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
CCI_2022

> <id>
29465

> <plate>
HYCPK24634

> <well>
O9

> <supplier_cmpd_name>
WAY-100635 Maleate

> <ctcr_id>
8199

> <supplier_cmpd_id>
HY-10349A

> <smiles>
COc1ccccc1N2CCN(CC2)CCN(C(=O)C3CCCCC3)c4ccccn4.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AY100635 MALEAT",SCHEMBL4077972,CHEMBL1256924,AOB6812,DTXSID60474703,QCR-206,QCR206,C29H38N4O6,HMS2233G03,HMS3263F20,HMS3884D14,EX-A2180,EXA2180,Tox21_501229,Tox21501229,Tox21-501229,"Tox21 501229",
"WAY-100635 maleate salt, powder","WAY100635 maleate salt, powder",AKOS024458129,CCG-222533,CCG222533,CS-0417,CS0417,LP01229,NCGC00094471-01,NCGC0009447101,NCGC00261914-01,NCGC0026191401,A,T3453,T2631
,S2663,"WAY-100635 maleate salt","WAY-100635 Maleate"}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11957721}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    5.0973    3.3741    0.0000 Br  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -3.9008    5.2492    0.0000 C   0  0
   -2.6011    5.9998    0.0000 C   0  0
   -2.6004    7.5006    0.0000 C   0  0
   -1.3008    8.2513    0.0000 C   0  0
   -0.0019    7.5011    0.0000 O   0  0
   -1.3001    9.7513    0.0000 O   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 10  1  0
M  END
> <name>
CCI_2022

> <id>
29466

> <plate>
HYCPK24640

> <well>
H12

> <supplier_cmpd_name>
Gabazine

> <ctcr_id>
656

> <supplier_cmpd_id>
HY-103533

> <smiles>
Br.COc1ccc(cc1)C2=NN(CCCC(O)=O)C(=N)C=C2

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP2D6,HSD17B10,CYP2C19,CYP2C9,LEF,ALOX15,CYP1A2,IMPA1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel","Cytochrome P450",Oxidoreductase,Protease,Hydrolase,"GABA-A receptor","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 1","Cytochr
ome P450 family 2D","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 2C9","Metallo protease M34 family"
,"Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cytochrome P450","Eicosanoid turnover","Inositol phosphate turnover","Ligand-gated ion channels","CYP2 family: drug metabolising subset",Lipoxygenases,"CYP1 family","Inositol 
monophosphatase","GABA<sub>A</sub> receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Neuronal System","Biological oxidations","Metabolism of amino acids and derivatives","Infectious disease","Metabolism of lipids","Inositol phosphate metabolism","Transmission acro
ss Chemical Synapses","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SP
Ms)","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitter receptors and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax tox
ins","Biosynthesis of DPA-derived SPMs","GABA receptor activation",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amin
es can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRG2}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{Gabazine,104104-50-9,104104509,"104104 50 9","SR 95531 HYDROBROMIDE","4-(6-imino-3-(4-methoxyphenyl)pyridazin-1(6H)-yl)butanoic acid hydrobromide","4(6imino3(4methoxyphenyl)pyridazin1(6H)yl)butanoic 
acid hydrobromide","4 (6 imino 3 (4 methoxyphenyl)pyridazin 1(6H) yl)butanoic acid hydrobromide",UNII-99460MG420,UNII99460MG420,"UNII 99460MG420",99460MG420,"6-Imino-3-(4-methoxyphenyl)-1(6H)-pyridazi
nebutanoic acid hydrobromide","6Imino3(4methoxyphenyl)1(6H)pyridazinebutanoic acid hydrobromide","6 Imino 3 (4 methoxyphenyl) 1(6H) pyridazinebutanoic acid hydrobromide",ACMC-20ekn2,ACMC20ekn2,"ACMC 2
0ekn2",C,Prestw-443,"Gabazine bromide"}

> <pdid>
PD046437

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{107895,6419304,74763967}

$$$$
CCI_2022
  SciTegic11012413012D

 42 49  0  0  0  0            999 V2000
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
    6.4719   -8.2606    0.0000 C   0  0
    6.4643   -9.7613    0.0000 N   0  0
    5.2484  -10.6165    0.0000 C   0  0
    3.7823  -10.2994    0.0000 C   0  0
    2.7746  -11.4104    0.0000 C   0  0
    3.2330  -12.8387    0.0000 C   0  0
    4.6991  -13.1559    0.0000 C   0  0
    5.7068  -12.0448    0.0000 C   0  0
    7.2060  -12.0504    0.0000 N   0  0
    7.6747  -10.6255    0.0000 C   0  0
    9.1002  -10.1587    0.0000 O   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -3.7124    4.0029    0.0000 N   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  2  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 33 24  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 29 40  1  0
 40 41  1  0
 41 42  2  0
 42 28  1  0
M  END
> <name>
CCI_2022

> <id>
29467

> <plate>
HYCPK24643

> <well>
D21

> <supplier_cmpd_name>
AKT inhibitor VIII

> <ctcr_id>
11960

> <supplier_cmpd_id>
HY-10355

> <smiles>
C1CN(CCC1n1c2ccccc2[nH]c1=O)Cc1ccc(cc1)c1nc2cc3c(cc2nc1c1ccccc1)[nH]cn3

> <pd_targets>
{AKT2,AKT3,AKT1,ACP1}

> <pathway_gtopdb>
{Enzyme,Kinase,Phosphatase,"Protein Kinase","Protein Phosphatase","AGC protein kinase group","Tyrosine protein phosphatase","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Signaling by Insulin receptor","Generic Transcription Pathway","Ins
ulin receptor signalling cascade","Transcriptional Regulation by TP53","IRS-mediated signalling","Regulation of TP53 Activity","PI3K Cascade","Regulation of TP53 Expression and Degradation","PKB-media
ted events","Regulation of TP53 Degradation","PDE3B signalling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Akt inhibitor VIII",Akti-1/2,Akti1/2,612847-09-3,612847093,"Akt Inhibitor VIII, Isozyme-Selective, Akti-1/2","Akt Inhibitor VIII, IsozymeSelective, Akti1/2",Akt-I-1/2,AktI1/2,"isozyme-selective, Akt
i-1/2","isozymeselective, Akti1/2","imidazoquinoxaline 16h",UNII-YX4CPQ6V6X,UNIIYX4CPQ6V6X,YX4CPQ6V6X,MLS003509084,MLS006010829,CHEMBL258844,GTPL5921,SC,T3346,"AKT inhibitor VIII"}

> <pdid>
PD012952

> <targets>
{Akt,Akt1,Akt2,Akt3,Apoptosis}

> <classes>
{Cytoskeletal Signaling,PI3K/Akt/mTOR signaling,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{135398501}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   13.2524   -0.5550    0.0000 Cl  0  0
   10.7524   -0.5550    0.0000 Cl  0  0
    6.4878   -5.2574    0.0000 N   0  0
    6.4934   -3.7574    0.0000 C   0  0
    6.8046   -2.3560    0.0000 C   0  0
    8.2524   -2.7481    0.0000 C   0  0
    7.8603   -4.1959    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -4.0238    3.4635    0.0000 C   0  0
   -4.4873    4.8901    0.0000 O   0  0
   -4.9055    2.2500    0.0000 N   0  0
   -4.0238    1.0365    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 25 16  2  0
 25 26  1  0
 26 27  2  0
 27 14  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
29468

> <plate>
HYCPK24643

> <well>
H11

> <supplier_cmpd_name>
MK-2206 (dihydrochloride)

> <ctcr_id>
1270

> <supplier_cmpd_id>
HY-10358

> <smiles>
Cl.Cl.NC1(CCC1)c2ccc(cc2)c3nc4C=CN5C(=O)NN=C5c4cc3c6ccccc6

> <pd_targets>
{AKT1,AKT3,AKT2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Insulin receptor","Tra
nscriptional Regulation by TP53","Insulin receptor signalling cascade","Regulation of TP53 Activity","IRS-mediated signalling","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulatio
n of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{K220,1032350-13-2,1032350132,"MK-2206 dihydrochloride","MK2206 dihydrochloride","MK-2206 2HCl","MK2206 2HCl",MK2206,"MK-2206 HCl salt","MK2206 HCl salt",UNII-Q34I3E28IO,UNIIQ34I3E28IO,"MK 2206",Q34I3
E28IO,C25H21N5O,"MK 2206 2HCl","AHU377 calcium salt",PubChem22473,1032349-77-1,1032349771,"MK 2206 dihydrochloride",C25H21N5O.HCl,cc-295,cc295,C25H21N5O.,T1952,S1078,"MK-2206 2HCl",MK-2206,"MK-2206 (d
ihydrochloride)"}

> <pdid>
PD003288

> <targets>
{Akt,AKT,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{46930998}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8792   -1.4412    0.0000 C   0  0  2  0  0  0
   -2.9789   -0.2873    0.0000 O   0  0
   -3.8616    0.9255    0.0000 C   0  0  2  0  0  0
   -3.3969    2.3499    0.0000 C   0  0
   -1.9295    2.6609    0.0000 O   0  0
   -5.2878    0.4608    0.0000 C   0  0  1  0  0  0
   -6.5021    1.3414    0.0000 O   0  0
   -5.2865   -1.0392    0.0000 C   0  0  1  0  0  0
   -6.4836   -1.9431    0.0000 O   0  0
   -4.8814   -2.5584    0.0000 C   0  0
   -5.8830   -3.6749    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  6  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  6
 16 18  1  0
 18 11  1  0
 18 19  1  6
 11 20  1  6
 20 21  3  0
M  END
> <name>
CCI_2022

> <id>
29469

> <plate>
HYCPK24645

> <well>
M7

> <supplier_cmpd_name>
GS-441524

> <ctcr_id>
15838

> <supplier_cmpd_id>
HY-103586

> <smiles>
Nc1ncnn2c(ccc12)[C@@]3(O[C@H](CO)[C@@H](O)[C@H]3O)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103586,GS-441524,GS-441524}

> <pdid>
PD127612

> <targets>
{DNA/RNA Synthesis,SARS-CoV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 42  0  0  1  0            999 V2000
   17.9658   -8.2679    0.0000 Cl  0  0
   15.4658   -8.2679    0.0000 Cl  0  0
   12.9651  -19.5339    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2556    0.0000 O   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -1.3034   -5.2564    0.0000 O   0  0
   -0.0049   -7.5072    0.0000 C   0  0
   -1.3044   -8.2580    0.0000 N   0  0
   -1.3048   -9.7580    0.0000 C   0  0
   -2.6034   -7.5080    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8999   -0.7576    0.0000 O   0  0
    5.1972   -1.5121    0.0000 C   0  0
    5.1920   -3.0121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    7.7972   -1.5212    0.0000 N   0  0
    9.0991   -0.7761    0.0000 C   0  0
    7.7920   -3.0212    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 19 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 28 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
M  CHG  2  42   1  44  -1
M  END
> <name>
CCI_2022

> <id>
29470

> <plate>
HYCPK24633

> <well>
E3

> <supplier_cmpd_name>
LCL521 dihydrochloride

> <ctcr_id>
13933

> <supplier_cmpd_id>
HY-103593A

> <smiles>
Cl.Cl.CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc(cc1)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103593A,"LCL521 dihydrochloride","LCL521 dihydrochloride"}

> <pdid>
PD102789

> <targets>
{Phospholipase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 S   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 S   0  0
    3.8912    5.2578    0.0000 N   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
29471

> <plate>
HYCPK24633

> <well>
G15

> <supplier_cmpd_name>
PKM2-IN-1

> <ctcr_id>
11824

> <supplier_cmpd_id>
HY-103617

> <smiles>
CC1=C(C(=O)c2ccccc2C1=O)CSC(=S)N1CCCCC1

> <pd_targets>
{PKLR,PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PKM2 inhibitor",94164-88-2,94164882,PKM2-IN-1,PKM2IN1,"PKM2 inhibitor(compound 3k)",MDK4882,CHEMBL4128703,BCP23555,EX-A2027,EXA2027,BDBM50271043,s8616,CCG-267978,CCG267978,CS-8094,CS8094,BS-17939,BS
17939,HY-103617,HY103617,AK00798846,T4170}

> <pdid>
PD078528

> <targets>
{PKM1,PKM2,Pyruvate Kinase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{131698387}

$$$$
CCI_2022
  SciTegic11012413012D

 10  7  0  0  0  0            999 V2000
   14.0999    0.3750    0.0000 Cl  0  0
   11.5999    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 S   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
29472

> <plate>
HYCPK24640

> <well>
J11

> <supplier_cmpd_name>
Amifostine thiol (dihydrochloride)

> <ctcr_id>
15198

> <supplier_cmpd_id>
HY-103640

> <smiles>
Cl.Cl.NCCCNCCS

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"WR-1065 (dihydrochloride)",HY-103640,"Amifostine thiol (dihydrochloride)","Amifostine thiol (dihydrochloride)"}

> <pdid>
PD053955

> <targets>
{MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
   -7.1011    5.9472    0.0000 C   0  0
   -6.7537    4.4879    0.0000 N   0  0
   -7.8438    3.4575    0.0000 C   0  0
   -7.4964    1.9983    0.0000 C   0  0
   -6.0590    1.5694    0.0000 N   0  0
   -4.9690    2.5999    0.0000 C   0  0
   -5.3163    4.0591    0.0000 C   0  0
   -5.7092    0.1100    0.0000 C   0  0
   -6.7976   -0.9222    0.0000 C   0  0
   -6.4479   -2.3809    0.0000 C   0  0
   -5.0098   -2.8075    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.9214   -1.7752    0.0000 C   0  0
   -4.2711   -0.3166    0.0000 C   0  0
   -3.1821    0.7162    0.0000 C   0  0
   -1.7437    0.2905    0.0000 F   0  0
   -3.5322    2.1747    0.0000 F   0  0
   -2.0941    1.7488    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 19  2  0
 27 22  1  0
 11 28  1  0
 28 29  2  0
 29  8  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
29473

> <plate>
HYCPK24642

> <well>
I13

> <supplier_cmpd_name>
GW779439X

> <ctcr_id>
15426

> <supplier_cmpd_id>
HY-103645

> <smiles>
CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103645,GW779439X,GW779439X}

> <pdid>
PD003748

> <targets>
{Apoptosis,Aurora Kinase,Bacterial}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 56  0  0  0  0            999 V2000
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    1.3219   -2.9979    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  0
   -1.0623   -3.2340    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -3.5655   -4.0079    0.0000 C   0  0
   -5.0302   -3.6843    0.0000 C   0  0
   -6.0428   -4.7909    0.0000 C   0  0
   -5.5908   -6.2212    0.0000 C   0  0
   -4.1261   -6.5449    0.0000 C   0  0
   -3.1135   -5.4383    0.0000 C   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -4.5559   -1.0150    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.8403    3.5695    0.0000 C   0  0
   -3.4865    5.0268    0.0000 C   0  0
   -4.5720    6.0621    0.0000 C   0  0
   -6.0113    5.6397    0.0000 C   0  0
   -6.3651    4.1820    0.0000 C   0  0
   -5.2797    3.1467    0.0000 C   0  0
   -1.2275    2.9507    0.0000 C   0  0
   -0.7554    4.4143    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  0
    2.3134    2.6202    0.0000 C   0  0
    3.3887    3.6671    0.0000 C   0  0
    4.8271    3.2372    0.0000 C   0  0
    5.9181    4.2666    0.0000 C   0  0
    5.5721    5.7261    0.0000 C   0  0
    4.1351    6.1563    0.0000 C   0  0
    3.0441    5.1268    0.0000 C   0  0
    2.6202    1.5580    0.0000 C   0  0
    4.1310    1.2983    0.0000 C   0  0
    4.3434    0.0000    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6438   -2.3134    0.0000 C   0  0
    3.8229   -3.2418    0.0000 C   0  0
    3.5107   -4.7142    0.0000 C   0  0
    4.6248   -5.7185    0.0000 C   0  0
    6.0516   -5.2559    0.0000 C   0  0
    6.3644   -3.7889    0.0000 C   0  0
    5.2503   -2.7845    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 30 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 37  1  0
 40 42  1  0
 42  3  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
M  END
> <name>
CCI_2022

> <id>
29474

> <plate>
HYCPK24634

> <well>
I15

> <supplier_cmpd_name>
Tetraphenylporphyrin

> <ctcr_id>
14154

> <supplier_cmpd_id>
HY-103656

> <smiles>
C1=Cc2[nH]c1c(c3ccccc3)c4ccc(n4)c(c5ccccc5)c6ccc([nH]6)c(c7ccccc7)c8ccc(n8)c2c9ccccc9

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TPP,Tetraphenylporphine,meso-Tetraphenylporphyrin,HY-103656,Tetraphenylporphyrin,Tetraphenylporphyrin}

> <pdid>
PD147961

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -0.4646   -9.3545    0.0000 O   0  5
    1.0278   -9.2037    0.0000 N   0  3
    1.9043  -10.4210    0.0000 O   0  0
    1.6423   -7.8372    0.0000 C   0  0
    0.8997   -6.5339    0.0000 S   0  0
    1.9143   -5.4464    0.0000 C   0  0
    1.6137   -3.9759    0.0000 S   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.2766   -6.0429    0.0000 N   0  0
    3.1112   -7.5338    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 23 14  1  0
  6 24  2  0
 24 25  1  0
 25  4  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
29475

> <plate>
HYCPK24644

> <well>
N17

> <supplier_cmpd_name>
BI-78D3

> <ctcr_id>
44

> <supplier_cmpd_id>
HY-10366

> <smiles>
[O-][N+](=O)c1sc(SC2=NNC(=O)N2c3ccc4OCCOc4c3)nc1

> <pd_targets>
{REP,MAPK9,MAPK8,MAPK10}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Coronavirus (CoV) proteins","Mitogen-activated
 protein kinases (MAP kinases)","JNK subfamily"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","SARS-CoV Infections","Toll-like Receptor Cascades","SARS-CoV-2 Infection","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-2 Genome
 Replication and Transcription","MyD88 cascade initiated on plasma membrane","Replication of the SARS-CoV-2 genome","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Acti
vation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK8}

> <broad_moa>
{"JNK inhibitor"}

> <synonyms>
{BI-78D3,BI78D3,883065-90-5,883065905,"BI 78D3",CHEMBL508280,MLS006010634,SCHEMBL8187066,BDBM26057,CHEBI:94732,DTXSID10372629,EX-A970,EXA970,HMS3413H22,HMS3677H22,BCP17200,ANW-67494,ANW67494,BDBM50526
695,CCG-56351,CCG56351,MFCD01313575,s8201,ZINC12370057,AKOS016006596,CCG-268395,CCG268395,C,T6784,3314,nan,"JNK INHIBITOR X"}

> <pdid>
PD021753

> <targets>
{"MAPK Family",JNK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{2747117}

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -5.1926    1.5070    0.0000 F   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -4.8809    7.4735    0.0000 O   0  0
   -3.3892    7.6303    0.0000 C   0  0
   -2.7791    6.2599    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
 23 19  2  0
 11 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  8  1  0
 28 24  1  0
M  END
> <name>
CCI_2022

> <id>
29476

> <plate>
HYCPK24642

> <well>
I9

> <supplier_cmpd_name>
MAK683

> <ctcr_id>
15434

> <supplier_cmpd_id>
HY-103663

> <smiles>
Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103663,MAK683,MAK683}

> <pdid>
PD078519

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    0.9513   -6.4982    0.0000 S   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.4671   -9.0976    0.0000 C   0  0
    3.8475  -10.4637    0.0000 C   0  0
    2.3546  -10.6101    0.0000 C   0  0
    1.4814   -9.3905    0.0000 C   0  0
    2.1010   -8.0244    0.0000 C   0  0
    4.7212  -11.6840    0.0000 C   0  0
    6.2141  -11.5385    0.0000 F   0  0
    4.1011  -13.0498    0.0000 F   0  0
    5.5938  -12.9040    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
29477

> <plate>
HYCPK24637

> <well>
H3

> <supplier_cmpd_name>
CY-09

> <ctcr_id>
13403

> <supplier_cmpd_id>
HY-103666

> <smiles>
S=C3S\C(=C/c1ccc(cc1)C(=O)O)C(=O)N3Cc2cc(ccc2)C(F)(F)F

> <pd_targets>
{NLRP3}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","NOD-like receptor family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Y0,CY-09,CY09,1073612-91-5,1073612915,CHEMBL488823,SCHEMBL22469940,GTPL10057,EX-A2594,EXA2594,CS-8057,CS8057,HY-103666,HY103666,T4164}

> <pdid>
PD086422

> <targets>
{NLRP3,NOD-like Receptor (NLR)}

> <classes>
{Immunology/Inflammation,NF-¦ÊB}

> <pubchem_cids>
{44561595}

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    9.5125  -10.6948    0.0000 C   0  0
    8.8996   -9.3258    0.0000 N   0  0
    7.4067   -9.1711    0.0000 C   0  0
    6.5272  -10.3861    0.0000 O   0  0
    6.7945   -7.8036    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.1937   -3.0093    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
  -10.4010    1.4751    0.0000 O   0  0
  -11.6971    0.7183    0.0000 C   0  0
  -13.1041    1.1226    0.0000 C   0  0
  -13.4822   -0.3290    0.0000 C   0  0
  -14.7839    0.4164    0.0000 F   0  0
  -13.4669   -1.8289    0.0000 F   0  0
  -12.0306   -0.7071    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    6.5408   -5.3899    0.0000 N   0  0
    7.5445   -6.5046    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 25  1  0
 23 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 21  1  0
 16 35  1  0
 35 36  2  0
 36 13  1  0
  7 37  1  0
 37 38  2  0
 38  5  1  0
M  END
> <name>
CCI_2022

> <id>
29478

> <plate>
HYCPK24633

> <well>
E8

> <supplier_cmpd_name>
IPN60090

> <ctcr_id>
13937

> <supplier_cmpd_id>
HY-103671

> <smiles>
CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103671,IPN60090,IPN60090}

> <pdid>
PD156779

> <targets>
{Glutaminase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0027   -3.0012    0.0000 C   0  0
    1.3820   -2.9369    0.0000 C   0  0
    0.6299   -4.2347    0.0000 C   0  0
   -1.3036   -3.7497    0.0000 N   0  0
   -1.3068   -5.2505    0.0000 C   0  0
   -0.0078   -6.0007    0.0000 N   0  0
   -0.0080   -7.5007    0.0000 C   0  0
   -1.3071   -8.2506    0.0000 C   0  0
   -2.6061   -7.5005    0.0000 N   0  0
   -2.6059   -6.0005    0.0000 C   0  0
   -3.9049   -5.2504    0.0000 O   0  0
   -3.9058   -8.2507    0.0000 C   0  0
   -5.2037   -7.4986    0.0000 C   0  0
   -6.5040   -8.2464    0.0000 C   0  0
   -6.5065   -9.7464    0.0000 C   0  0
   -5.2088  -10.4986    0.0000 C   0  0
   -5.2113  -11.9986    0.0000 F   0  0
   -3.9085   -9.7508    0.0000 C   0  0
   -2.6107  -10.5030    0.0000 C   0  0
   -7.8040   -7.4965    0.0000 C   0  0
   -7.8041   -5.9965    0.0000 O   0  0
   -9.1040   -8.2465    0.0000 N   0  0
  -10.4040   -7.4966    0.0000 C   0  0
  -11.8249   -7.5398    0.0000 C   0  0
  -11.0727   -6.2421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
 29 30  1  0
 25 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 34  1  0
M  END
> <name>
CCI_2022

> <id>
29479

> <plate>
HYCPK24644

> <well>
N14

> <supplier_cmpd_name>
AZD7624

> <ctcr_id>
15728

> <supplier_cmpd_id>
HY-103672

> <smiles>
CNCCOc1ccccc1C2(CC2)NC3=NC=CN(C3=O)c4cc(cc(F)c4C)C(=O)NC5CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103672,AZD7624,AZD7624}

> <pdid>
PD126318

> <targets>
{Autophagy,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -2.1567   -3.7722    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2237   -5.5078    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5003    3.7445    0.0000 C   0  0
   -7.7966    2.9897    0.0000 O   0  0
   -5.4423    4.7147    0.0000 C   0  0
   -6.5058    5.7725    0.0000 C   0  0
   -7.5636    4.7090    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <name>
CCI_2022

> <id>
29480

> <plate>
HYCPK24643

> <well>
J7

> <supplier_cmpd_name>
PF-06409577

> <ctcr_id>
13618

> <supplier_cmpd_id>
HY-103683

> <smiles>
OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1

> <pd_targets>
{PRKAG1,PRKAA1,PRKAB1,PRKAA2,PDE3A,PRKAB2,PRKAG2,PRKAG3}

> <pathway_gtopdb>
{Enzyme,Kinase,Phosphodiesterase,"Protein kinase regulatory subunit","Protein Kinase","Phosphodiesterase 3","CAMK protein kinase group","Phosphodiesterase 3A","CAMK protein kinase CAMK1 family","CAMK 
protein kinase AMPK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling","CAMK: Calcium/calmodulin-dependent protein kinases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CAMK-like (CAMKL) fami
ly","AMPK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by GPCR","Generic Transcription Pathway","GPCR downstream signalling","Transcriptional Regulation 
by TP53","G alpha (s) signalling events","Regulation of TP53 Activity","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
{}

> <broad_moa>
{"protein kinase activator"}

> <synonyms>
{PF-06409577,1467057-23-3,"6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid","6-chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid","PF 06409577",CHEMBL3891221,
SCHEMBL15300744,BDBM237920,BCP32554,EX-A2599,MFCD29917835,s8335,AKOS030211017,ZINC205126451,CCG-267937,CS-8071,SB18863,AK679390,BS-15440,HY-103683,PF06409577,J3.544.439D,A16801,"US9394285, 1","PF-0640
9577, >=98 (HPLC)",Q27456575,"1H-Indole-3-carboxylic acid, 6-chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-","PF06409577; PF 06409577; PF-6409577; PF6409577; PF 6409577",6VT,T4427}

> <pdid>
PD039868

> <targets>
{AMPK ¦Á1¦Â1¦Ã1,AMPK}

> <classes>
{PI3K/Akt/mTOR signaling,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{71748255}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.4778   -8.2654    0.0000 N   0  0
    5.1816   -7.5105    0.0000 C   0  0
    3.8799   -8.2560    0.0000 O   0  0
    5.1877   -6.0097    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1939   -3.0097    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    6.4883   -5.2623    0.0000 C   0  0
    7.7858   -6.0150    0.0000 O   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -6.3735    0.6373    0.0000 C   0  0
   -6.2395   -0.8567    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 23 15  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  END
> <name>
CCI_2022

> <id>
29481

> <plate>
HYCPK24637

> <well>
D13

> <supplier_cmpd_name>
CD73-IN-1

> <ctcr_id>
14653

> <supplier_cmpd_id>
HY-103695

> <smiles>
NC(=O)c1cc(ccc1O)S(=O)(=O)Nc2ccc3cc([nH]c3c2)C4CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103695,CD73-IN-1,CD73-IN-1}

> <pdid>
PD102743

> <targets>
{CD73}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 37  0  0  0  0            999 V2000
    6.3090   -5.7131    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 C   0  0
    0.2425   -6.9344    0.0000 C   0  0
   -1.2250   -6.6252    0.0000 O   0  0
   10.1098   -0.8423    0.0000 O   0  0
   10.1098   -2.3423    0.0000 C   0  0
    8.8105   -3.0919    0.0000 O   0  0
   11.4098   -3.0923    0.0000 C   0  0
   12.7091   -2.3428    0.0000 F   0  0
   12.7087   -3.8426    0.0000 F   0  0
   11.4098   -4.5923    0.0000 F   0  0
   16.5098   -0.8423    0.0000 O   0  0
   16.5098   -2.3423    0.0000 C   0  0
   15.2105   -3.0919    0.0000 O   0  0
   17.8098   -3.0923    0.0000 C   0  0
   19.1090   -2.3428    0.0000 F   0  0
   19.1087   -3.8426    0.0000 F   0  0
   17.8098   -4.5923    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 17  7  1  0
 17 18  1  0
 18  5  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
29482

> <plate>
HYCPK24637

> <well>
D9

> <supplier_cmpd_name>
Gardiquimod (diTFA)

> <ctcr_id>
14662

> <supplier_cmpd_id>
HY-103697A

> <smiles>
CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103697A,"Gardiquimod (diTFA)","Gardiquimod (diTFA)"}

> <pdid>
PD017187

> <targets>
{HIV,Toll-like Receptor (TLR)}

> <classes>
{Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    3.8976   -0.7500    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    2.5997   -3.0012    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    3.9026   -5.2517    0.0000 C   0  0
    5.2032   -5.9990    0.0000 C   0  0
    6.5007   -5.2464    0.0000 C   0  0
    6.4977   -3.7464    0.0000 C   0  0
    5.1971   -2.9990    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2147   -3.8589    0.0000 C   0  0
    0.7532   -5.2861    0.0000 N   0  0
   -0.7460   -5.2880    0.0000 C   0  0
   -1.7481   -6.4042    0.0000 C   0  0
   -3.2157   -6.0944    0.0000 C   0  0
   -3.6813   -4.6685    0.0000 C   0  0
   -2.6792   -3.5523    0.0000 C   0  0
   -1.2115   -3.8621    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 11  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
29483

> <plate>
HYCPK24638

> <well>
F20

> <supplier_cmpd_name>
IBR2

> <ctcr_id>
14834

> <supplier_cmpd_id>
HY-103710

> <smiles>
O=S(=O)(Cc1ccccc1)N2C=Cc3ccccc3C2c4c[nH]c5ccccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103710,IBR2,IBR2}

> <pdid>
PD087768

> <targets>
{Apoptosis,RAD51}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
   -5.1989    6.0027    0.0000 C   0  0
   -6.4988    5.2541    0.0000 O   0  0
   -5.1977    7.5035    0.0000 N   0  0
   -6.4964    8.2557    0.0000 N   0  0
   -6.4952    9.7566    0.0000 C   0  0
   -7.7939   10.5072    0.0000 C   0  0
   -5.1954   10.5068    0.0000 C   0  0
   -3.8979    9.7540    0.0000 C   0  0
   -2.5972   10.5011    0.0000 C   0  0
   -1.2998    9.7483    0.0000 Cl  0  0
   -2.5939   12.0011    0.0000 C   0  0
   -3.8913   12.7540    0.0000 C   0  0
   -5.1920   12.0068    0.0000 C   0  0
   -6.4894   12.7597    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
29484

> <plate>
HYCPK24642

> <well>
I5

> <supplier_cmpd_name>
Seclidemstat

> <ctcr_id>
13482

> <supplier_cmpd_id>
HY-103713

> <smiles>
CN1CCN(CC1)S(=O)(=O)c2cc(ccc2)C(=O)N\N=C(\C)c3cc(Cl)ccc3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"histone demethylase inhibitor"}

> <synonyms>
{1423715-37-0,1423715370,SeclidemstatSP-2577,SeclidemstatSP2577,SCHEMBL14697018,BCP29581,"SP-2577;SP 2577;SP2577","SP2577;SP 2577;SP2577",C1CN(C)CCN1S(=O)(=O)C1=CC=CC(C(=O)NN=C(/C)C=2C(=CC=C(Cl)C=2)O)
=C1,T4527,Seclidemstat}

> <pdid>
PD099031

> <targets>
{LSD1,Histone Demethylase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{136377269}

$$$$
CCI_2022
  SciTegic11012413012D

 39 41  0  0  1  0            999 V2000
   11.5956    5.2489    0.0000 *   0  0
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3040    9.7511    0.0000 C   0  0
   -2.6018   10.5034    0.0000 O   0  0
   -0.0032   10.4997    0.0000 N   0  0
    0.0020   11.9998    0.0000 C   0  0
    1.3036   12.7453    0.0000 C   0  0  1  0  0  0
    1.3087   14.2453    0.0000 C   0  0
    2.6001   11.9908    0.0000 N   0  0
    2.5949   10.4908    0.0000 C   0  0  1  0  0  0
    3.8914    9.7364    0.0000 C   0  0
    1.2933    9.7453    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 Cl  0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    7.7985   -1.4844    0.0000 C   0  0
    9.0949   -0.7299    0.0000 F   0  0
    6.4969   -0.7388    0.0000 C   0  0
    6.4918    0.7612    0.0000 Cl  0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 23  1  0
  3 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 31  1  0
 38 39  1  0
A    1
2HCl
M  END
> <name>
CCI_2022

> <id>
29485

> <plate>
HYCPK24639

> <well>
L22

> <supplier_cmpd_name>
Ensartinib hydrochloride

> <ctcr_id>
15062

> <supplier_cmpd_id>
HY-103714A

> <smiles>
['2HCl'].C[C@@H](Oc1cc(nnc1N)C(=O)Nc2ccc(cc2)C(=O)N3C[C@@H](C)N[C@@H](C)C3)c4c(Cl)ccc(F)c4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"X-396 hydrochloride",HY-103714A,"Ensartinib hydrochloride","Ensartinib hydrochloride"}

> <pdid>
PD053793

> <targets>
{ALK,c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 N   0  0
    2.8629   -6.1484    0.0000 C   0  0
    4.1386   -6.9360    0.0000 N   0  0
    5.2822   -5.9653    0.0000 C   0  0
    4.7125   -4.5777    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18 10  1  0
  9 19  1  0
 19  2  1  0
 19  6  2  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <name>
CCI_2022

> <id>
29486

> <plate>
HYCPK24643

> <well>
B8

> <supplier_cmpd_name>
PP121

> <ctcr_id>
6342

> <supplier_cmpd_id>
HY-10372

> <smiles>
Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5

> <pd_targets>
{CSF1R,PIK3CD,PDGFRA,PIK3CB,ABL1,EPHB4,MARK3,JAK2,PAK4,PRKACA,PRKD3,BCR,DAPK3,MTOR,HCK,KDR,LTK,MAP2K2,MAPK14,ROCK2,FYN,LCK,MAP4K2,MST1R,PI4KB,PIK3CG,MAPK8,PIK3CA,EGFR,LIMK1,CDK5,ACVR1,CLK4,ATR,PDGFRB,
PRKDC,SRC,FLT1,GSK3A,MAP4K4,MAP4K5,ROCK1,IKBKE,ALK,IGF1R,MAP2K1,TYRO3,LRRK2,RET,BTK,TNK2,PTK2,PRKCQ,PRKAA1,FGFR1,CLK2,CSNK1A1,TAOK1,MAPK9,CDK8}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","Atypical protein kinase group","CMGC protein ki
nase group","TKL protein kinase group","Other protein kinase group","CK1 protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Eph 
family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase JakA family","STE protein kinase STE20 family","AGC protein kinase PKA family","CAMK protein kinase PKD family","Atypical protein ki
nase BCR family","CAMK protein kinase DAPK family","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Alk family
","STE protein kinase STE7 family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","Tyrosine protein kinase Met family","Tyrosine protein kinase EGFR family","TKL protein kinase LIS
K family","CMGC protein kinase CDK family","TKL protein kinase STKR family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Tyrosine protein ki
nase Axl family","TKL protein kinase LRRK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Fak family","A
GC protein kinase PKC family","Tyrosine protein kinase FGFR family","CK1 protein kinase CK1 family","CAMK protein kinase MARK subfamily","STE protein kinase PAKB subfamily","Atypical protein kinase FR
AP subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase ROCK subfamily","Tyrosine protein kinase SrcA","STE protein kinase KHS subfamily","CMGC protein kinase JNK subfamily","TKL protein
 kinase LIMK subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase STKR1","STE protein kinase MSN subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase PKC delta subf
amily","CAMK protein kinase AMPK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","Lipid modifying kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","St
erile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","TK: Tyrosine kinase",Phosphatidylinositol-4,"5-
bisphosphate 3-kinase family","CAMK-like (CAMKL) family","STE20 family","Protein kinase A (PKA) family","Protein kinase D (PKD) family","Death-associated kinase (DAPK) family","Phosphatidyl inositol 3
' kinase-related kinases (PIKK) family","STE7 family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","1-phosphatidylinositol 4-kinase family","TKL: Tyrosine kinase-like","Cyclin-depen
dent kinase (CDK) family","CLK family","Glycogen synthase kinase (GSK) family","Other protein kinases","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","Receptor tyrosine kinases (RTKs)"
,"Non-receptor tyrosine kinases (nRTKs)","MARK subfamily","PAKB subfamily","FRAP subfamily","p38 subfamily","Rho kinase","KHS subfamily","JNK subfamily","LIM domain kinase (LISK) family","CDK5 subfami
ly","Receptor serine/threonine kinase (RSTK) family","ATR subfamily","Other PIKK family kinases","GSK subfamily","MSN subfamily","IKK family","Leucine-rich repeat kinase (LRRK) family","Delta subfamil
y","AMPK subfamily","TAO subfamily","CDK8 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type XIII RTKs: Ephrin receptor family","Janus kinase (JakA) family","Src fami
ly","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor fam
ily","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Type I receptor serine/threonine kinases","Type II RTKs: Insulin receptor family","Type XI RTKs: TAM (TYRO3-","AXL-
 and MER-TK) receptor family","Type XIV RTKs: RET","Tec family","Ack family","Fak family","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","Developmental Biology","Cell Cycle",Metabolism,"Programmed Cell Death","DNA Repair","Cellular responses to external st
imuli","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinase
s","Infectious disease","Nervous system development",Mitotic,"Metabolism of lipids",Apoptosis,"Innate Immune System","Signaling by GPCR","DNA Double-Strand Break Repair","Intracellular signaling by se
cond messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Interleukins","Signaling by PDGFR in disease","Signaling by I
nsulin receptor","Leishmania infection","Axon guidance","Oncogenic MAPK signaling","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Sphingolipid metabolism","Caspase activation via ext
rinsic apoptotic signalling pathway","HIV Infection","Signaling by VEGF","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by MST1","Phospholipid metabolism","Signaling by FGFR in disease"
,"GPCR downstream signalling","Homology Directed Repair","PIP3 activates AKT signaling","Cytosolic sensors of pathogen-associated DNA","SARS-CoV Infections","Cellular Senescence","Signaling by Type 1 
Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by PTK6","Signaling by WNT in cancer","M Phase","Signaling by NOTCH1 in Cancer","Transcriptional Regulation by VENTX",Interleukin-3,"Interleuk
in-5 and GM-CSF signaling","Drug resistance of PDGFR mutants","Insulin receptor signalling cascade","Parasite infection","EPH-Ephrin signaling","Signaling by RAS mutants","G1 Phase","Signaling by ROBO
 receptors","G2/M Transition","Sphingolipid de novo biosynthesis","Caspase activation via Dependence Receptors in the absence of ligand","Transcriptional Regulation by TP53","Host Interactions of HIV 
factors","VEGFA-VEGFR2 Pathway","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","PI Metabolism","Signaling by FGFR1 in disease","G alpha (q) signalling even
ts","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Negative regulation of the PI3K/AKT network","STING mediated induction of host immune responses","VEGF ligand-recepto
r interactions","SARS-CoV-1 Infection","Oxidative Stress Induced Senescence","Toll Like Receptor 4 (TLR4) Cascade","IGF1R signaling cascade","PTK6 promotes HIF1A stabilization","RET signaling","G alph
a (i) signalling events","Signaling by AMER1 mutants","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Interleukin receptor SHC signaling","Imatinib-resistant P
DGFR mutants","IRS-mediated signalling","Leishmania phagocytosis","EPHB-mediated forward signaling","Signaling downstream of RAS mutants","Cyclin D associated events in G1","Activation of RAC1","Centr
osome maturation","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","Signalling to ERKs","MyD88 cascade initiated on pl
asma membrane","Sema4D in semaphorin signaling","Synthesis of PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Gastrin-CREB signalling pathway
 via PKC and MAPK","HDR through Homologous Recombination (HRR)",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","IRF3-mediated induction of type I IFN","VEGF binds to VEGFR leading to receptor dimeri
zation","SARS-CoV-1 Genome Replication and Transcription","MyD88-independent TLR4 cascade","IRS-related events triggered by IGF1R","Visual phototransduction","Truncations of AMER1 destabilize the dest
ruction complex","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","PI3K Cascade","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organi
zation from the centrosome","Regulation of TP53 Expression and Degradation","Nef and signal transduction","Prolonged ERK activation events","MAP kinase activation","Sema4D induced cell migration and g
rowth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signaling by cytosolic FGFR1 fusion mutants","EGFR Transactivation by Gastrin","R
egulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","Signalling to RAS","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","The 
phototransduction cascade","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","Frs2-mediated acti
vation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Presynaptic phase of homologous DNA pairing and strand exchange","p38MAPK events","Activation of IRF3
/IRF7 mediated by TBK1/IKK epsilon",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,EGFR,HCK,KDR,MTOR,PDGFRA,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC,SRC}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{PP121,1092788-83-4,1092788834,PP-121,"PP 121",CHEMBL1081312,UNII-5B9VB06146,UNII5B9VB06146,CHEBI:50915,5B9VB06146,KS1,Kinome_2001,Kinome2001,Kinome-2001,"Kinome 2001",B2172,cc-496,cc496,MLS006010957,
pp121/pp-121,pp121/pp121,GTPL8013,SCHEMBL12265009,AOB4424,DTXSID00648002,HMS3656D05,BCP02256,C17H17N7,EX-A2139,EXA2139,ABP000938,BDBM503136,T2415,S2622,Pp121}

> <pdid>
PD005215

> <targets>
{DNA-PK,mTOR,PDGF,"PI3K AND TKI",Apoptosis,PDGFR,Src,VEGFR}

> <classes>
{Apoptosis,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24905142}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  2  0
 16 17  1  0
 16 18  1  0
 18  2  2  0
M  END
> <name>
CCI_2022

> <id>
29487

> <plate>
HYCPK24639

> <well>
E12

> <supplier_cmpd_name>
Semaxinib

> <ctcr_id>
1850

> <supplier_cmpd_id>
HY-10374

> <smiles>
Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1

> <pd_targets>
{KDR,FLT1,PDGFRB,ALK,FLT4,PDGFRA,FGFR1,MAPT,KMT2A,MEN1,GMNN,FLT3,SRC,BLM,USP2,KIT,EGFR,AVPR1A,LMNA,MAPK1,FGFR2,FGFR3,FGFR4,ABL1,CSF1R,PMP22,FFP,RECQL,NPC1,NPSR1,OXTR,MTOR,RET,ZAP70,PLK4,FRK,RPS6KA3,MA
P4K4,JAK2,STK3,SGK2,AURKA,CSNK1D,JAK3,FER,STK17A,MARK3,ITK,INSR,CAMK2D,RPS6KB1,LCK,CAMK2B,NTRK2,MAP4K5,CSNK1G2,AURKB,TYK2,CSNK1A1,PRKD3,CHEK2,MARK2,CAMK1,FYN,CLK2,AXL,NTRK3,BRSK1,PRKD2,SLK,LYN,NTRK1,M
INK1,BLK,ROCK1,IRAK4,CLK4,SYK,CAMK2G,CSNK1G3,PHKG2,IRAK1,MAP4K2,PTK2B,PKN2,PDPK1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Other nuclear protein",Transporter,Kinase,Reader,Protease,"Family A G protein-coupled receptor",Tra
nsferase,"Protein Kinase",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","TK protein kinase group","TKL protein kinase group","Cysteine protease CA clan","Short peptide receptor (f
amily A GPCR)","CMGC protein kinase group","Atypical protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","TKL protein kinase STKR family","Tyrosine prot
ein kinase FGFR family","Tyrosine protein kinase Src family","Cysteine protease C19 family","Tyrosine protein kinase EGFR family","Vasopressin and oxytocin receptor","CMGC protein kinase MAPK family",
"Tyrosine protein kinase Abl family","Cysteine protease C1A family","Neuropeptide receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Syk fami
ly","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Other protein kinase group","AGC protein kinase group","STE protein kinase group","C
K1 protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","AGC protein kinase RSK family","STE protein kinase STE20 family","Tyrosine protein kinase JakA family","AGC prot
ein kinase SGK family","Other protein kinase AUR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Fer family","CAMK protein kinase DAPK family","CAMK protein kinase CAMK1 family","Tyro
sine protein kinase Tec family","Tyrosine protein kinase InsR family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Trk family","CAMK protein kinase PKD family","CAMK protein kinase RAD5
3 family","CMGC protein kinase CLK family","Tyrosine protein kinase Axl family","AGC protein kinase DMPK family","TKL protein kinase IRAK family","CAMK protein kinase PHk family","Tyrosine protein kin
ase Fak family","AGC protein kinase PKN family","AGC protein kinase PDK1 subfamily","AGC protein kinase RSK subfamily","STE protein kinase MSN subfamily","STE protein kinase MST subfamily","CAMK prote
in kinase MARK subfamily","AGC protein kinase p70 subfamily","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","CAMK protein kinase BRSK subfamily","STE protein kinase SLK subfamily","
AGC protein kinase ROCK subfamily","CK1 protein kinase CK1-g"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Chromatin modifying enzymes","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carrier
s","Receptor kinases","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cysteine (C) Peptidases","Vasopressin and oxytocin receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type ch
olesterol transporters","Neuropeptide S receptor",Atypical,"TK: Tyrosine kinase","C19: Ubiquitin-specific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-r
elated kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","FRAP subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) recep
tor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Src f
amily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type XIV RTKs: RET","Syk family","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile
 11","Sterile 20 kinases","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","RSK family","STE20 family","SGK family","Casein kinase 1 (CK1) family","D
eath-associated kinase (DAPK) family","CAMK-like (CAMKL) family","CAMK2 family","Protein kinase D (PKD) family","CAMK1 family","CLK family","DMPK family","TKL: Tyrosine kinase-like","Phosphorylase kin
ase (PHK) family","Protein kinase N (PKN) family","PDK1 family","Polo-like kinase (PLK) family","RSK subfamily","MSN subfamily","MST subfamily","Aurora kinase (Aur) family","MARK subfamily","p70 subfa
mily","KHS subfamily","CHK1 subfamily","BRSK subfamily","SLK subfamily","Rho kinase","Interleukin-1 receptor-associated kinase (IRAK) family","Janus kinase (JakA) family","Fer family","Tec family","Ty
pe II RTKs: Insulin receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fak family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System","Cell Cycle","Gene expression (Transcription)","DNA Repair","Immune System","Developmental Biology","Transport of small molecules","Signaling by Recept
or Tyrosine Kinases","Intracellular signaling by second messengers","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses",Mitotic,"
RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by GPCR","Innate Immune System","Infectious disease","Nervous system development","Plasma lipoprotein assembly",remodeling,
"and clearance","Adaptive Immune System","Signaling by VEGF","PIP3 activates AKT signaling","Signaling by PDGFR in disease","Signaling by FGFR in disease","Neurotransmitter receptors and postsynaptic 
signal transmission","Mitotic G1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by NTRKs","Generic Transcription Pathway","Homology Directed Repair","Signaling by KIT in disease
","GPCR downstream signalling","GPCR ligand binding","M Phase","Toll-like Receptor Cascades","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Plasma lipoprotein
 clearance","Axon guidance","TCR signaling","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","Drug resistance of PDGFR mutants","Signaling by FG
FR1 in disease","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","HDR th
rough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Drug resistance of KIT mutants","G alpha (q) signalling events","Class A/1 (Rhodopsin-like 
receptors)","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Transcriptional Regulation by VENTX","LDL clearance","Leishmania parasite growth and survival",
"RET signaling","Generation of second messenger molecules","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",
"Imatinib-resistant PDGFR mutants","FGFR1 mutant receptor activation","Post NMDA receptor activation events","Activation of the pre-replicative complex","IRS-mediated signalling","Signalling to ERKs",
"RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Dasatinib-resistant KIT mutants","Ga
strin-CREB signalling pathway via PKC and MAPK","Peptide ligand-binding receptors","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","Anti-inflammatory response
 favouring Leishmania parasite infection","Signaling by activated point mutants of FGFR1","Activation of AMPK downstream of NMDARs","PI3K Cascade","Signalling to RAS","Homologous DNA Pairing and Stran
d Exchange","Regulation of TP53 Expression and Degradation","EGFR Transactivation by Gastrin","Vasopressin-like receptors","Nuclear Envelope (NE) Reassembly","MAP kinase activation","FCGR3A-mediated p
hagocytosis","ADORA2B mediated anti-inflammatory cytokines production","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Initiation o
f Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cellular responses to external stimuli",Metabolism,"Cellular resp
onses to stress","Signaling by Hippo","Ion channel transport","Cytokine Signaling in Immune system","MTOR signalling","Metabolism of lipids","Metabolism of carbohydrates","Signaling by Rho GTPases","M
itotic G2-G2/M phases","Cellular Senescence","Stimuli-sensing channels","Signaling by Interleukins","Signaling by SCF-KIT","Oncogenic MAPK signaling","mTORC1-mediated signalling","HIV Infection","Sphi
ngolipid metabolism","Interferon Signaling","Signaling by WNT in cancer","Glycogen metabolism","RHO GTPase Effectors","G2/M Transition","PTEN Regulation","Oxidative Stress Induced Senescence","G1 Phas
e","Interleukin-2 family signaling","Signaling by RAS mutants","Host Interactions of HIV factors","Sphingolipid de novo biosynthesis","Interferon alpha/beta signaling","Signaling by AMER1 mutants","Si
gnaling by NTRK3 (TRKC)","Semaphorin interactions","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR3 in disease","Glycogen breakdown (glycogenolysis)","RHO GTPases activate PKNs","Centrosome m
aturation","Regulation of PTEN stability and activity","Cyclin D associated events in G1","Interleukin-15 signaling","Signaling downstream of RAS mutants","The role of Nef in HIV-1 replication and dis
ease pathogenesis","Activation of TRKA receptors","Regulation of IFNA signaling","Truncations of AMER1 destabilize the destruction complex","Activated NTRK3 signals through PI3K","RUNX1 regulates tran
scription of genes involved in BCR signaling","Sema4D in semaphorin signaling","Toll Like Receptor TLR6:TLR2 Cascade","Signaling by FGFR3 point mutants in cancer","Interleukin-2 signaling","Loss of pr
oteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of R
AS signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","NGF-independant TRKA activation","Separation of Sister Chromatids","Activation of RAC1 d
ownstream of NMDARs","Nef and signal transduction","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events","Sema4D induced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade
 initiated on plasma membrane","FGFR3 mutant receptor activation","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx through NMDA receptor","Nef Mediated CD4 Down-regulation","ARM
S-mediated activation","Signaling by activated point mutants of FGFR3","activated TAK1 mediates p38 MAPK activation","CREB phosphorylation"}

> <broad_targets>
{FGFR1,FLT1,KDR,KIT,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{"3-((3,5-dimethyl-1H-pyrrol-2-yl)methylidene)-1H-indol-2-one","3((3,5dimethyl1Hpyrrol2yl)methylidene)1Hindol2one",194413-58-6,194413586,DSSTox_CID_21132,DSSToxCID21132,DSSTox-CID-21132,"DSSTox CID 21
132",DSSTox_RID_79631,DSSToxRID79631,DSSTox-RID-79631,"DSSTox RID 79631",DSSTox_GSID_41132,DSSToxGSID41132,DSSTox-GSID-41132,"DSSTox GSID 41132",CAS-204005-46-9,CAS204005469,"2H-Indol-2-one, 3-((3,5-d
imethyl-1H-pyrrol-2-yl)methylene)-1,3-dihydro-","2HIndol2one, 3((3,5dimethyl1Hpyrrol2yl)methylene)1,3dihydro",NCGC00094381-03,NCGC0009438103,Kinome_2848,Kinome2848,Kinome-2848,"Kinome 2848",S,T2064,T2
496,"EMD 676487",3037,Semaxinib,Semaxanib,676487,"SU 5416"}

> <pdid>
PD002610

> <targets>
{VEGFR}

> <classes>
{}

> <pubchem_cids>
{123015}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.0333   -7.4056    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 S   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
M  END
> <name>
CCI_2022

> <id>
29488

> <plate>
HYCPK24636

> <well>
K7

> <supplier_cmpd_name>
Sutezolid

> <ctcr_id>
16018

> <supplier_cmpd_id>
HY-10392

> <smiles>
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PNU-100480,U-100480,PF-02341272,HY-10392,Sutezolid,Sutezolid}

> <pdid>
PD001291

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    6.0333   -7.4056    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1010    3.7329    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  2  0
 28 12  1  0
M  END
> <name>
CCI_2022

> <id>
29489

> <plate>
HYCPK24636

> <well>
M5

> <supplier_cmpd_name>
Eperezolid

> <ctcr_id>
14580

> <supplier_cmpd_id>
HY-10393

> <smiles>
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)CO)c(F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PNU-100592,HY-10393,Eperezolid,Eperezolid}

> <pdid>
PD062885

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.0333   -7.4056    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
M  END
> <name>
CCI_2022

> <id>
29490

> <plate>
HYCPK24636

> <well>
E4

> <supplier_cmpd_name>
Linezolid

> <ctcr_id>
3583

> <supplier_cmpd_id>
HY-10394

> <smiles>
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2

> <pd_targets>
{SKA,MAOA,LMNA,SDHA,MAOB,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Kinase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Phase I - Functionalization of compounds","M Phase","P
yruvate metabolism and Citric Acid (TCA) cycle","Fatty acid metabolism","Amine Oxidase reactions","Mitotic Metaphase and Anaphase","Citric acid cycle (TCA cycle)","Arachidonic acid metabolism","Biogen
ic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Mitotic Anaphase","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{linezolid,165800-03-3,165800033,Zyvox,Zyvoxid,PNU-100766,PNU100766,U-100766,U100766,Zyvoxam,"PNU 100766","U 100766",C16H20FN3O4,UNII-ISQ9I6J12J,UNIIISQ9I6J12J,CHEMBL126,ISQ9I6J12J,CHEBI:63607,"Linezo
lid, 98",MFCD00937825,"U-100,766","U100,766",ZLD,Zivoxid,Zyvoxa,SMR000466335,"Zyvox (TN)","HSDB 7478",T0391,SAM001246624,Prestw-1429,Linezolid,CPD000466335}

> <pdid>
PD001291

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{441401}

$$$$
CCI_2022
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 C   0  0
    2.5983    3.0004    0.0000 C   0  0
    3.8975    2.2511    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.3204   -8.0102    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    5.1807  -10.5111    0.0000 C   0  0
    3.8834   -9.7566    0.0000 C   0  0
    2.5815  -10.5016    0.0000 O   0  0
    3.8868   -8.7566    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3719  -15.0280    0.0000 C   0  0
   11.6735  -14.2826    0.0000 F   0  0
   10.3667  -16.5280    0.0000 C   0  0
   11.6631  -17.2825    0.0000 F   0  0
    9.0651  -17.2735    0.0000 C   0  0
    7.7687  -16.5190    0.0000 C   0  0
    6.4670  -17.2645    0.0000 F   0  0
    7.7738  -15.0190    0.0000 C   0  0
    6.4774  -14.2646    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 31  1  0
 39 40  1  0
M  END
> <name>
CCI_2022

> <id>
29491

> <plate>
HYCPK24645

> <well>
K7

> <supplier_cmpd_name>
Emricasan

> <ctcr_id>
11832

> <supplier_cmpd_id>
HY-10396

> <smiles>
C[C@H](NC(=O)C(=O)Nc1c(cccc1)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F

> <pd_targets>
{CASP8,CASP3,CASP1,CASP10,CASP12,CASP14,CASP2,CASP4,CASP5,CASP6,CASP7,CASP9}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CD clan","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Immune System","Programmed Cell Death","Innate Immune System",Apoptosis,"Toll-like Receptor Cascades","Intrinsic Pathway for Apoptosis","Toll Like Receptor 4 (TLR4) Cascade","Apoptotic factor-mediat
ed response","MyD88-independent TLR4 cascade","Cytochrome c-mediated apoptotic response","TRIF(TICAM1)-mediated TLR4 signaling","Activation of caspases through apoptosome-mediated cleavage","TRIF-medi
ated programmed cell death"}

> <broad_targets>
{CASP1,CASP3,CASP7}

> <broad_moa>
{"caspase inhibitor"}

> <synonyms>
{Emricasan,254750-02-2,254750022,IDN-6556,IDN6556,PF-03491390,PF03491390,UNII-P0GMS9N47Q,UNIIP0GMS9N47Q,"PF 03491390",P0GMS9N47Q,VAY785,C26H27F4N3O7,VAY-785,"IDN 6556","Emricasan (USAN:INN)","Emricasa
n (USAN/INN)",CHEMBL197672,GTPL6508,SCHEMBL3288801,DTXSID10180160,AMY36447,BCP07463,EX-A16,EXA16,T6826}

> <pdid>
PD051788

> <targets>
{Caspase,Influenza Virus}

> <classes>
{Apoptosis,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{12000240}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -7.7447    0.3952    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5610    2.8305    0.0000 C   0  0
   -5.2044    4.2023    0.0000 C   0  0
   -6.6368    3.7570    0.0000 C   0  0
   -6.1035   -2.4260    0.0000 C   0  0
   -5.3131   -3.6950    0.0000 N   0  0
   -6.0200   -5.0180    0.0000 C   0  0
   -7.5192   -5.0673    0.0000 C   0  0
   -8.2237   -6.3924    0.0000 O   0  0
   -7.4296   -7.6650    0.0000 C   0  0
   -8.3115   -3.7936    0.0000 C   0  0
   -9.8116   -3.8398    0.0000 N   0  0
  -10.6025   -2.5643    0.0000 C   0  0
  -12.1019   -2.6084    0.0000 C   0  0
  -12.8898   -1.3320    0.0000 C   0  0
  -12.1783   -0.0114    0.0000 N   0  0
  -10.6790    0.0327    0.0000 C   0  0
   -9.8911   -1.2437    0.0000 C   0  0
   -7.6046   -2.4706    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 25 33  2  0
 33 19  1  0
  8 34  1  0
 34 35  1  0
 34 36  2  0
 36  4  1  0
M  END
> <name>
CCI_2022

> <id>
29492

> <plate>
HYCPK22152

> <well>
E6

> <supplier_cmpd_name>
BAY-320

> <ctcr_id>
14456

> <supplier_cmpd_id>
HY-104000

> <smiles>
CCOc1cc(F)c(Cn2nc(c(C)c2C3CC3)c4ncc(OC)c(Nc5ccncc5)n4)c(F)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-104000,BAY-320,BAY-320}

> <pdid>
PD049181

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 50  0  0  1  0            999 V2000
   10.8958   -9.2609    0.0000 C   0  0
    9.8938   -8.1447    0.0000 C   0  0
    8.4262   -8.4548    0.0000 O   0  0
   10.3602   -6.7181    0.0000 N   0  0
   11.8286   -6.4078    0.0000 C   0  0  1  0  0  0
   12.2967   -4.9827    0.0000 C   0  0  1  0  0  0
   11.2939   -3.8661    0.0000 O   0  0
    9.8252   -4.1754    0.0000 C   0  0
    8.8224   -3.0588    0.0000 C   0  0  2  0  0  0
    7.3538   -3.3681    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0
    6.8167   -0.8257    0.0000 O   0  0
    4.8823   -2.5608    0.0000 O   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    9.2855   -1.6312    0.0000 C   0  0
    8.2819   -0.5163    0.0000 O   0  0
   10.7526   -1.3191    0.0000 O   0  0
   13.7650   -4.6757    0.0000 O   0  0
   14.7650   -5.7937    0.0000 C   0  0  2  0  0  0
   16.2335   -5.4834    0.0000 C   0  0
   16.6999   -4.0569    0.0000 O   0  0
   18.1683   -3.7467    0.0000 C   0  0
   18.6344   -2.3210    0.0000 O   0  0
   19.1703   -4.8629    0.0000 C   0  0
   14.2968   -7.2188    0.0000 C   0  0  2  0  0  0
   15.2997   -8.3353    0.0000 O   0  0
   16.7683   -8.0260    0.0000 C   0  0
   17.7707   -9.1419    0.0000 O   0  0
   17.2341   -6.6001    0.0000 C   0  0
   12.8286   -7.5258    0.0000 C   0  0  2  0  0  0
   12.3631   -8.9526    0.0000 O   0  0
   13.3653  -10.0698    0.0000 C   0  0
   12.9000  -11.4958    0.0000 O   0  0
   14.8330   -9.7602    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 22  1  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  2  0
 40 42  1  0
 38 43  1  0
 43  5  1  0
 43 44  1  6
 44 45  1  0
 45 46  2  0
 45 47  1  0
M  END
> <name>
CCI_2022

> <id>
29493

> <plate>
HYCPK24635

> <well>
J17

> <supplier_cmpd_name>
Fmoc-Ser(O-±-D-GalNAc(OAc)3)-OH

> <ctcr_id>
14375

> <supplier_cmpd_id>
HY-104004

> <smiles>
CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O)O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fmoc-Ser-(GalNAc(Ac)3-alpha-D)-OH,Fmoc-Ser[GalNAc(Ac)3-±-D]-OH,Fmoc-Ser(Ac3AcNH-±-Gal)-OH,HY-104004,Fmoc-Ser(O-±-D-GalNAc(OAc)3)-OH,Fmoc-Ser(O-±-D-GalNAc(OAc)3)-OH}

> <pdid>
PD102726

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.9051    0.7424    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.4642    1.0046    0.0000 N   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9007    0.2475    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
   -0.0030   -2.9951    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
29494

> <plate>
HYCPK24644

> <well>
N5

> <supplier_cmpd_name>
VX-702

> <ctcr_id>
2192

> <supplier_cmpd_id>
HY-10401

> <smiles>
NC(=O)N(c1ccc(C(N)=O)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F

> <pd_targets>
{ACVR2B,PRKD2,MAPK10,ROCK1,MAPK11,MAPK14,MAPK9,PI4KB,PRKD3,NLK}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase STKR family","CAMK protein
 kinase PKD family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily
","CMGC protein kinase p38 subfamily","CMGC protein kinase nmo subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","Lipid modifying kinases","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","1-phosphatidylinositol 4
-kinase family","Receptor serine/threonine kinase (RSTK) family","JNK subfamily","Rho kinase","p38 subfamily","nmo subfamily","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Immune System","Signal Transduction","Signaling by NODAL","Metabolism of lipids","Innate Immune System","Nervous system development","Signaling by WNT","Regulation
 of signaling by NODAL","Sphingolipid metabolism","Toll-like Receptor Cascades","Axon guidance","Phospholipid metabolism","Beta-catenin independent WNT signaling","Sphingolipid de novo biosynthesis","
Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","PI Metabolism","Ca2+ pathway","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Synthesis of PIPs at the Go
lgi membrane","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription fa
ctors"}

> <broad_targets>
{IL1B,IL6,MAPK11,MAPK12,MAPK14,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{X70,VX-702,VX702,745833-23-2,745833232,479543-46-9,479543469,"VX 702","2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ureido)nicotinamide","2(2,4difluorophenyl)6(1(2,6difluorophenyl)ureido)nicotinam
ide",UNII-527E7SK68P,UNII527E7SK68P,CHEMBL1090090,527E7SK68P,"745833-23-2 (or 479543-46-9)","745833232 (or 479543469)",C19H12F4N4O2,2-(2,2(2,4-Difluorophenyl)-6-(1-(2,4Difluorophenyl)6(1(2,6-difluorop
heny,6difluoropheny,T2513,S6005}

> <pdid>
PD010657

> <targets>
{"p38 MAPK","P38 MAPK",Autophagy}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{10341154}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 O   0  0
   -9.0947    5.2471    0.0000 C   0  0
   -7.7943    5.9948    0.0000 F   0  0
   -9.0918    6.7471    0.0000 F   0  0
  -10.3922    5.9997    0.0000 Cl  0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  2  0
 31 21  1  0
M  END
> <name>
CCI_2022

> <id>
29495

> <plate>
HYCPK24639

> <well>
O8

> <supplier_cmpd_name>
Asciminib

> <ctcr_id>
12591

> <supplier_cmpd_id>
HY-104010

> <smiles>
O[C@@H]1CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1

> <pd_targets>
{ABL1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TK protein kinase group","Voltage-gated potassium channel","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-gated potassium channels","Non-receptor tyrosine kin
ases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Muscle contraction","Infectious disease","Cardiac conduction","Leishmania infection","Phase 3 - rapid repolarisation","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocyt
osis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{asciminib,ABL-001,ABL001,1492952-76-7,1492952767,"Asciminib free base",ABL001-NX,ABL001NX,UNII-L1F3R18W77,UNIIL1F3R18W77,L1F3R18W77,NVP-ABL001,NVPABL001,"1492952-76-7 (free base)","1492952767 (free b
ase)","Asciminib (USAN)","Asciminib (ABL001)","Asciminib (USAN/INN)",GTPL8962,CHEMBL4208229,SCHEMBL15388306,TQP0925,T5177,Asciminib}

> <pdid>
PD047351

> <targets>
{Abl1,Bcr-Abl}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72165228}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0
   -6.2823   -1.5085    0.0000 C   0  0  2  0  0  0
   -7.6962   -2.0093    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  1  0  0  0
   -5.2655    1.2949    0.0000 C   0  0
   -3.7784    1.4914    0.0000 O   0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -7.3283   -0.2879    0.0000 C   0  0
   -8.8154   -0.4840    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 12  1  0
 16 20  1  0
 20 21  3  0
M  END
> <name>
CCI_2022

> <id>
29496

> <plate>
HYCPK24636

> <well>
O11

> <supplier_cmpd_name>
Islatravir

> <ctcr_id>
14594

> <supplier_cmpd_id>
HY-104012

> <smiles>
Nc1nc(F)nc2c1ncn2[C@H]3C[C@H](O)[C@@](CO)(O3)C#C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MK-8591,HY-104012,Islatravir,Islatravir}

> <pdid>
PD055077

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
    1.2863    8.2560    0.0000 O   0  0
   -1.3123    8.2482    0.0000 N   0  0
   -1.3178    9.7490    0.0000 C   0  0
   -2.6198   10.4955    0.0000 C   0  0
   -2.6252   11.9955    0.0000 C   0  0
   -3.9214   11.2409    0.0000 C   0  0
   -3.9163    9.7412    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.5642   -5.0103    0.0000 C   0  0
   -5.3141   -3.7112    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  4 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
  3 28  1  0
M  END
> <name>
CCI_2022

> <id>
29497

> <plate>
HYCPK24644

> <well>
N12

> <supplier_cmpd_name>
Losmapimod

> <ctcr_id>
11418

> <supplier_cmpd_id>
HY-10402

> <smiles>
Fc1c(c(c2ncc(cc2)C(=O)NCC(C)(C)C)cc(c1)C(=O)NC1CC1)C

> <pd_targets>
{MAPK14,CYP2C9,MAPK11,MAPK13,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","CMGC protein kinase group","Cytochrome P450 family 2C","CMGC protein kinase MAPK family","Cytochrome P450 2C9","CMGC prote
in kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","p38 subfami
ly"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Innate Immune System","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Phase I - Functionalization of 
compounds","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane",Xenobiotic
s,"Signalling to ERKs","MAP kinase activation","CYP2E1 reactions","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation of the AP-1 family of transcri
ption factors"}

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{Losmapimod,585543-15-3,585543153,GSK-AHAB,GSKAHAB,GW856553,GW856553X,"Losmapimod (GW856553X)",GW-856553,UNII-F2DQF16BXE,UNIIF2DQF16BXE,F2DQF16BXE,GSK-AHAB;GW856553X;SB856553,GSKAHAB;GW856553X;SB85655
3,"Losmapimod (USAN:INN)","GW 856553X","SB 856553","Losmapimod (USAN/INN)",GTPL7835,SCHEMBL107040,T2277}

> <pdid>
PD010391

> <targets>
{"p38 MAPK",p38¦Á,p38¦Â,Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{11552706}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.7996   -1.4883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
CCI_2022

> <id>
29498

> <plate>
HYCPK24637

> <well>
F13

> <supplier_cmpd_name>
L-Kynurenine

> <ctcr_id>
3341

> <supplier_cmpd_id>
HY-104026

> <smiles>
NC(CC(=O)c1ccccc1N)C(O)=O

> <pd_targets>
{ALD,RORC,FFP,MAPT,KDM4E,KYNU,AHR,HCAR3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator","Nuclear receptor",Transferase,Eraser,Hydrolase,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3","Membrane receptor","Family A G protein-coupled receptor","Small molecule recepto
r (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Chromatin modifying enzymes","Aryl hydrocarbon receptor","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","G
 protein-coupled receptors","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Biological oxidat
ions","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Tryptophan catabolism","Phase I - Functionalization of compounds","Transcriptional regulation b
y RUNX3","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation event
s","Endogenous sterols","Activation of AMPK downstream of NMDARs","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding
 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"aryl hydrocarbon receptor agonist"}

> <synonyms>
{kynurenine,343-65-7,343657,dl-Kynurenine,dlKynurenine,"2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid","2Amino4(2aminophenyl)4oxobutanoic acid",3-Anthraniloylalanine,3Anthraniloylalanine,3-Anthraniloyl
-DL-alanine,3AnthraniloylDLalanine,Kynurenin,"alpha-2-Diamino-gamma-oxobenzenebutyric acid","alpha2Diaminogammaoxobenzenebutyric acid","Alanine, 3-anthraniloyl-","Alanine, 3anthraniloyl",CHEBI:28683,"
Benzenebutanoic ac",T3011,T4928,1500879,Kynurenine,L-Kynurenine,KYNURENINE}

> <pdid>
PD001537

> <targets>
{Aryl Hydrocarbon Receptor,Endogenous Metabolite}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{846,25245862}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -1.3132   -8.2519    0.0000 O   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -4.0547   -9.7285    0.0000 C   0  0
   -5.5230  -10.0353    0.0000 C   0  0
   -6.2685   -8.7337    0.0000 C   0  0
   -5.2609   -7.6224    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
M  END
> <name>
CCI_2022

> <id>
29499

> <plate>
HYCPK24644

> <well>
K7

> <supplier_cmpd_name>
ML402

> <ctcr_id>
15708

> <supplier_cmpd_id>
HY-104027

> <smiles>
Cc1cc(Cl)ccc1OCCNC(=O)c2cccs2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-104027,ML402,ML402}

> <pdid>
PD102722

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 Br  0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -1.2962   -3.7484    0.0000 O   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0946   -3.7540    0.0000 C   0  0
   -9.0923   -5.2541    0.0000 C   0  0
  -10.3902   -6.0061    0.0000 C   0  0
  -11.6904   -5.2581    0.0000 C   0  0
  -12.9883   -6.0102    0.0000 F   0  0
  -11.6927   -3.7581    0.0000 C   0  0
  -10.3949   -3.0061    0.0000 C   0  0
  -10.3973   -1.5061    0.0000 F   0  0
   -3.9015    0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 12  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 13 30  1  0
M  END
> <name>
CCI_2022

> <id>
29500

> <plate>
HYCPK24644

> <well>
L19

> <supplier_cmpd_name>
PH-797804

> <ctcr_id>
6015

> <supplier_cmpd_id>
HY-10403

> <smiles>
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C

> <pd_targets>
{MAPK14,MAPK11,ROCK2,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","CMGC protein kinase p38 subfamily","AGC prote
in kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","DMPK family","p38 subfamily"
,"Rho kinase"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Axon guidance
","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Signal
ling to ERKs","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation o
f the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{PH-797804,PH797804,586379-66-0,586379660,"PH 797804",UNII-SI09I1V827,UNIISI09I1V827,UNII-GEL7GRJ3R6,UNIIGEL7GRJ3R6,GEL7GRJ3R6,CHEMBL1088751,CHEBI:82715,SI09I1V827,PHA-797804,PHA797804,1358027-80-1,13
58027801,3hll,Kinome_3761,Kinome3761,Kinome-3761,"Kinome 3761",cc-53,cc53,MLS006011016,C22H19BrF2N2O3,"rac-PH 797804","racPH 797804",GTPL7818,SCHEMBL2015676,DTXSID70207,T1974,S2726}

> <pdid>
PD004869

> <targets>
{"p38 MAPK",Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{22049997}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0869    6.1125    0.0000 C   0  0
   -0.5527    7.5384    0.0000 C   0  0
   -2.0527    7.5360    0.0000 C   0  0
   -2.5140    6.1087    0.0000 S   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -4.0380    5.2310    0.0000 C   0  0
   -5.5058    5.5405    0.0000 C   0  0
   -6.2537    4.2403    0.0000 C   0  0
   -5.2482    3.1272    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
CCI_2022

> <id>
29501

> <plate>
HYCPK24635

> <well>
D10

> <supplier_cmpd_name>
Ac-CoA Synthase Inhibitor1

> <ctcr_id>
11862

> <supplier_cmpd_id>
HY-104032

> <smiles>
COCCNC(=O)Nc2cc3nc(c1cccs1)c(nc3cc2)c4cccs4

> <pd_targets>
{KDM4E,ALD,LMNA,ALDH1A1,MAPT,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other nuclear protein","Other cytosolic protein",Eraser,Protease,Oxidoreductase,Reader,Transferase,"Lysine demethylase","Cysteine protease",Bromodomain,"Jumonji domain-
containing","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System",Mitotic,"Biological oxidations","Transmission across Chemical Synapses","M Phase","Phase I - Functionalization of compounds","Neurotransmitter receptors and 
postsynaptic signal transmission","Mitotic Metaphase and Anaphase","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Post NMDA receptor activation events",
"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CCOA SYNTHASE INHIBITOR",508186-14-9,508186149,"1-(2,3-Di(thiophen-2-yl)quinoxalin-6-yl)-3-(2-methoxyethyl)urea","1(2,3Di(thiophen2yl)quinoxalin6yl)3(2methoxyethyl)urea","Ac-CoA Synthase Inhibitor1"
,"AcCoA Synthase Inhibitor1","ACSS2 inhibitor","Ac-COA Synthase Inhibitor","AcCOA Synthase Inhibitor","1-(2,3-dithiophen-2-ylquinoxalin-6-yl)-3-(2-methoxyethyl)urea","1(2,3dithiophen2ylquinoxalin6yl)3
(2methoxyethyl)urea","Ac-CoA S","AcCoA S",T4380}

> <pdid>
PD063710

> <targets>
{ACSS2,RSV}

> <classes>
{Metabolism,Chromatin/Epigenetic,Anti-infection}

> <pubchem_cids>
{2300455}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0  2  0  0  0
   -2.6017    2.9971    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 F   0  0
   -1.3094    6.7502    0.0000 F   0  0
   -0.0093    6.0025    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 Cl  0  0
   -2.5964   -3.0004    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 F   0  0
    5.1912   -4.5090    0.0000 F   0  0
    5.1937   -3.0093    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 17  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
29502

> <plate>
HYCPK24634

> <well>
E9

> <supplier_cmpd_name>
Vorasidenib

> <ctcr_id>
14117

> <supplier_cmpd_id>
HY-104042

> <smiles>
C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AG-881,HY-104042,Vorasidenib,Vorasidenib}

> <pdid>
PD078292

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 26  0  0  1  0            999 V2000
    1.9637   -4.4350    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0  2  0  0  0
    3.5834   -4.4391    0.0000 C   0  0
    5.0319   -4.0493    0.0000 C   0  0
    5.1088   -2.5513    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1698   -0.7284    0.0000 C   0  0
   -3.6474   -2.1504    0.0000 C   0  0
   -5.1176   -2.4477    0.0000 F   0  0
   -2.6548   -3.2749    0.0000 C   0  0
   -1.1558   -3.0222    0.0000 C   0  0
    0.0836   -3.8671    0.0000 N   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  2  0
 21  8  1  0
 21 22  1  0
 22 13  1  0
 22 18  2  0
M  END
> <name>
CCI_2022

> <id>
29503

> <plate>
HYCPK24642

> <well>
I3

> <supplier_cmpd_name>
Pamiparib

> <ctcr_id>
15430

> <supplier_cmpd_id>
HY-104044

> <smiles>
C[C@]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BGB-290,HY-104044,Pamiparib,Pamiparib}

> <pdid>
PD078591

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2795    0.0000 O   0  0
   -9.0927   -0.7802    0.0000 C   0  0
  -10.3875   -1.5392    0.0000 C   0  0
  -11.6919   -0.7987    0.0000 O   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6016    7.4994    0.0000 N   0  0
   -1.3011    8.2485    0.0000 C   0  0
   -1.2986    9.7493    0.0000 C   0  0
    0.0013   10.4980    0.0000 O   0  0
   -3.8988    8.2543    0.0000 C   0  0
   -3.8946    9.7551    0.0000 C   0  0
   -5.1911   10.5096    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
29504

> <plate>
HYCPK24644

> <well>
N3

> <supplier_cmpd_name>
LM22B-10

> <ctcr_id>
12696

> <supplier_cmpd_id>
HY-104047

> <smiles>
Clc1ccc(cc1)C(c2ccc(cc2)N(CCO)CCO)c3ccc(cc3)N(CCO)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{M22B1,LM22B-10,LM22B10,342777-54-2,342777542,CBMicro_004706,CBMicro004706,CBMicro-004706,"CBMicro 004706",SCHEMBL2759083,AMY23743,BCP30139,EX-A3174,EXA3174,"LM22B 10",SMSF0003215,ZINC3877389,s6760,ZB
0041,AKOS032963644,CB07009,CS-7663,CS7663,MCULE-7033518809,MCULE7033518809,AS-74990,AS74990,BIM-0004729.P001,BIM0004729.P001,HY-104047,HY104047,AK00792418,4,4'-(4-Chlorobenzylidene,4'(4Chlorobenzylide
ne,T4496}

> <pdid>
PD086393

> <targets>
{TrkB,TrkC,Akt,ERK,Trk Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,MAPK/ERK Pathway,Neuronal Signaling,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{542158}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    7.0575   -4.4128    0.0000 O   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0625   -7.0106    0.0000 O   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6913   -4.0797    0.0000 S   0  0
   -0.2276   -5.5062    0.0000 O   0  0
    0.7759   -4.3916    0.0000 O   0  0
   -2.1595   -3.7683    0.0000 C   0  0
   -3.1627   -4.8835    0.0000 C   0  0
   -4.6300   -4.5722    0.0000 C   0  0
   -5.0942   -3.1458    0.0000 C   0  0
   -6.4641   -2.5369    0.0000 N   0  0
   -6.3080   -1.0450    0.0000 C   0  0
   -4.8409   -0.7325    0.0000 S   0  0
   -4.0910   -2.0307    0.0000 C   0  0
   -2.6236   -2.3419    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
M  END
> <name>
CCI_2022

> <id>
29505

> <plate>
HYCPK24638

> <well>
F16

> <supplier_cmpd_name>
Lanifibranor

> <ctcr_id>
14832

> <supplier_cmpd_id>
HY-104049

> <smiles>
OC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c3ccc4ncsc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IVA337,HY-104049,Lanifibranor,Lanifibranor}

> <pdid>
PD078464

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1872    7.5118    0.0000 N   0  0
    6.4836    8.2664    0.0000 C   0  0
    7.7853    7.5209    0.0000 O   0  0
    6.4784    9.7663    0.0000 C   0  0
    7.7749   10.5208    0.0000 C   0  0
    7.7697   12.0208    0.0000 C   0  0
    6.4680   12.7663    0.0000 C   0  0
    5.1716   12.0118    0.0000 C   0  0
    3.8700   12.7573    0.0000 C   0  0
    2.5735   12.0028    0.0000 C   0  0
    2.5787   10.5028    0.0000 C   0  0
    3.8804    9.7573    0.0000 C   0  0
    3.8856    8.2574    0.0000 C   0  0
    2.5891    7.5029    0.0000 O   0  0
    5.1768   10.5118    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 21 22  2  0
 20 23  2  0
 23 12  1  0
 23 16  1  0
  3 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34  2  1  0
 34 35  2  0
 35 26  1  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
29506

> <plate>
HYCPK24635

> <well>
C20

> <supplier_cmpd_name>
M-31850

> <ctcr_id>
14290

> <supplier_cmpd_id>
HY-104050

> <smiles>
O=C1N(CCNCCN2C(=O)c3cccc4cccc(C2=O)c34)C(=O)c5cccc6cccc1c56

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-104050,M-31850,M-31850}

> <pdid>
PD156785

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -7.7928    6.0048    0.0000 C   0  0
   -9.0915    5.2526    0.0000 O   0  0
  -10.3927    6.0003    0.0000 C   0  0
  -11.6919    5.2504    0.0000 C   0  0
  -11.6919    3.7504    0.0000 Cl  0  0
  -12.9909    6.0004    0.0000 C   0  0
  -12.9909    7.5004    0.0000 C   0  0
  -11.6919    8.2504    0.0000 C   0  0
  -10.3928    7.5004    0.0000 C   0  0
   -9.0938    8.2505    0.0000 Cl  0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
 24  9  1  0
  6 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
M  END
> <name>
CCI_2022

> <id>
29507

> <plate>
HYCPK24636

> <well>
I15

> <supplier_cmpd_name>
Pocapavir

> <ctcr_id>
13645

> <supplier_cmpd_id>
HY-104074

> <smiles>
COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"Enterovirus capsid inhibitor"}

> <synonyms>
{Pocapavir,146949-21-5,146949215,v-073,v073,"Sch 48973",Sch-48973,Sch48973,UNII-4ILA3VOV97,UNII4ILA3VOV97,4ILA3VOV97,"1,3-Dichloro-2-((4-((2-chloro-4-methoxyphenoxy)methyl)benzyl)oxy)benzene","1,3Dich
loro2((4((2chloro4methoxyphenoxy)methyl)benzyl)oxy)benzene","1,3-dichloro-2-((4-((2-chloro-4-methoxyphenoxy)methyl)benzyl)oxy)benzene","1,3dichloro2((4((2chloro4methoxyphenoxy)methyl)benzyl)oxy)benzen
e","Pocapavir (INN)",T4492,pocapavir}

> <pdid>
PD078468

> <targets>
{Antiviral,Enterovirus}

> <classes>
{Immunology/Inflammation,Anti-infection}

> <pubchem_cids>
{1455}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    7.8010   -2.9850    0.0000 C   0  0
    7.7980   -1.4850    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7876    1.5211    0.0000 N   0  0
    7.7802    3.0220    0.0000 C   0  0
    6.4773    3.7652    0.0000 O   0  0
    9.0758    3.7795    0.0000 N   0  0
    9.0685    5.2803    0.0000 C   0  0
    7.7656    6.0236    0.0000 C   0  0
   10.3641    6.0379    0.0000 C   0  0
   10.4968    7.5192    0.0000 S   0  0
   11.9630    7.8362    0.0000 C   0  0
   12.7175    6.5397    0.0000 C   0  0
   11.7176    5.4216    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20  7  1  0
 20 11  1  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
M  END
> <name>
CCI_2022

> <id>
29508

> <plate>
HYCPK24639

> <well>
E8

> <supplier_cmpd_name>
Ki20227

> <ctcr_id>
277

> <supplier_cmpd_id>
HY-10408

> <smiles>
COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c4sccn4

> <pd_targets>
{BLK,MAP2K2,ABL2,YES1,PTK6,TESK1,FRK,MST1R,ABL1,EPHA1,IRAK3,HIPK4,BMPR1B,CSNK1E,TNK2,ERBB4,FLT1,FLT4,FLT3,MERTK,MET,MAP4K5,RET,MAP3K20,LCK,TNIK,LYN,HCK,PDGFRB,KIT,CDPK1,EGFR,SRC,PDGFRA,NLK,SRMS,MINK1,
AXL,KDR,MAP2K1,TGFBR2,CSK,CSF1R,EPHA8,MAP3K19,MAP2K5,DDR1,RIPK2,AURKC,BTK,NEK11,GAK,STK4,TYRO3,PLK4,SLK,DDR2,AURKB,FYN,FGR,LIMK2,STK10,AURKA,EPHB6}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","CK1 protein kinase group","Other pro
tein kinase group","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","TKL protein kinase LISK family","Tyrosine protein kinase Met family","Tyr
osine protein kinase Eph family","TKL protein kinase IRAK family","CMGC protein kinase DYRK family","TKL protein kinase STKR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Ack family
","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Axl family","STE protein kinase STE20 family","Tyrosine p
rotein kinase Ret family","TKL protein kinase MLK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Csk family","STE protein kinase STE11 family","Tyrosine protein kinase DDR family",
"TKL protein kinase RIPK family","Other protein kinase AUR family","Tyrosine protein kinase Tec family","Other protein kinase NEK family","Other protein kinase NAK family","Other protein kinase PLK fa
mily","TKL protein kinase TESK subfamily","CMGC protein kinase HIPK subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase KHS subfamily","TKL protein kinase MLK subfamily","STE pro
tein kinase MSN subfamily","CMGC protein kinase nmo subfamily","Tyrosine protein kinase Srm","TKL protein kinase STKR Type 2 subfamily","Other protein kinase Nek11","STE protein kinase MST subfamily",
"STE protein kinase SLK subfamily","Tyrosine protein kinase SrcA","TKL protein kinase LIMK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"CK1: Casein kinase 1","TK: Tyrosine kinase","STE7 family","TKL: Tyrosine kinase-like","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","ST
E20 family","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","LIM domain kinase (LISK) family","Receptor tyrosine kinases (RTKs)","Inte
rleukin-1 receptor-associated kinase (IRAK) family","HIPK subfamily","Receptor serine/threonine kinase (RSTK) family","KHS subfamily","Mixed Lineage Kinase (MLK) family","MSN subfamily","nmo subfamily
","STE20 subfamily","Receptor interacting protein kinase (RIPK) family","Aurora kinase (Aur) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","Numb-associated kinase (NAK) family"
,"MST subfamily","Polo-like kinase (PLK) family","SLK subfamily","Src family","Abl family","TESK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIII RTKs: Ephrin recept
or family","Type I receptor serine/threonine kinases","Ack family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor famil
y","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","MLK subfamily","Type II receptor serine/threonine kinases
","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","LIMK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Developmental Biology",Disease,"Cell Cycle","Cell-Cell communication","Immune System","Neuronal System",Hemostasis,"Cellular responses to exte
rnal stimuli","Extracellular matrix organization","Vesicle-mediated transport","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Nervous system development","Infectious disea
se",Mitotic,"Cell junction organization","Intracellular signaling by second messengers","Innate Immune System","Signaling by TGFB family members","Transmission across Chemical Synapses","Cell surface 
interactions at the vascular wall","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Signaling by WNT","Signaling b
y Non-Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Membrane Trafficking","Signaling by Hippo","Generic Transcription Pathway","Signaling by NTRKs","Axon guidance","Leishmania i
nfection","Mitotic G1 phase and G1/S transition","Cell-extracellular matrix interactions","PIP3 activates AKT signaling","Signaling by MST1","Toll-like Receptor Cascades","Signaling by BMP","Mitotic G
2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by VEGF","Signaling by Insulin receptor","HIV Infection","Cellular Senescence","Signaling by KIT in disease"
,"GPCR downstream signalling","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","Signaling by PTK6","Signaling by TGF-beta Receptor Complex in Cancer","Oncogenic MAPK signaling"
,"trans-Golgi Network Vesicle Budding","M Phase","Neutrophil degranulation","Transcriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","Signaling by ROBO receptors","Leishmania parasite growth 
and survival","G1 Phase","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","PTEN Regulation","Parasite infection","EPH-Ephrin signaling","Toll Like Receptor 2 (TLR2)
 Cascade","G2/M Transition","Activation of NMDA receptors and postsynaptic events","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Semaphorin interactions","RET signaling","
Host Interactions of HIV factors","Oxidative Stress Induced Senescence","Negative regulation of the PI3K/AKT network","Drug resistance of KIT mutants","G alpha (q) signalling events","Drug resistance 
of PDGFR mutants","Ca2+ pathway","PTK6 Down-Regulation","VEGFA-VEGFR2 Pathway","Loss of Function of SMAD2/3 in Cancer","Signaling by RAS mutants","Transcriptional Regulation by VENTX","Toll Like Recep
tor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","RUNX1 regulates transcription of genes involved in BCR signaling","Si
gnalling to ERKs","Role of ABL in ROBO-SLIT signaling","Anti-inflammatory response favouring Leishmania parasite infection","Cyclin D associated events in G1","Regulation of PTEN stability and activit
y","Leishmania phagocytosis","EPHA-mediated growth cone collapse","Toll Like Receptor TLR6:TLR2 Cascade","Centrosome maturation","Post NMDA receptor activation events","VEGF binds to VEGFR leading to 
receptor dimerization","IRS-mediated signalling","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Dasa
tinib-resistant KIT mutants","Gastrin-CREB signalling pathway via PKC and MAPK","Imatinib-resistant PDGFR mutants","VEGFR2 mediated cell proliferation","SMAD2/3 Phosphorylation Motif Mutants in Cancer
","Signaling downstream of RAS mutants","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Regulation of TP53 Activity","EPHB-mediated forward signaling","Prolonged 
ERK activation events","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule org
anization from the centrosome","Long-term potentiation","PI3K Cascade","Sema4D mediated inhibition of cell attachment and migration","Nef-mediates down modulation of cell surface receptors by recruiti
ng them to clathrin adapters","Nef and signal transduction","EGFR Transactivation by Gastrin","Signalling to RAS","MAP kinase activation","Separation of Sister Chromatids","Sema4D induced cell migrati
on and growth-cone collapse","Regulation of TP53 Activity through Phosphorylation","Frs2-mediated activation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","p38MAPK events"
,"activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{CSF1R,KDR,KIT,PDGFRB}

> <broad_moa>
{"c-Fms inhibitor"}

> <synonyms>
{"I20227 (+/",Ki20227,623142-96-1,623142961,Ki-20227,"Ki 20227",CHEMBL1908396,Ki20227(+/-),Ki20227(+/),PubChem22465,GTPL5690,SCHEMBL4475167,DTXSID80432108,SYN1049,HMS3244K11,HMS3244K12,HMS3244L11,BCP0
1956,EX-A2305,EXA2305,ABP000277,BDBM50355494,s7688,AKOS015904288,CS-0260,CS0260,NCGC002631,T4315,SY-Ki20227,"Ki20227 (+/-)"}

> <pdid>
PD012949

> <targets>
{"Other RTKs",FMS,c-Fms,c-Kit,PDGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9869779}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -3.9039    3.7478    0.0000 C   0  0
   -3.9049    5.2478    0.0000 C   0  0
   -2.6064    5.9986    0.0000 C   0  0
   -2.6043    7.4995    0.0000 O   0  0
   -1.3039    8.2489    0.0000 C   0  0
   -1.3018    9.7497    0.0000 C   0  0
   -0.0015   10.4991    0.0000 N   0  0
    0.1405   11.9796    0.0000 C   0  0
    1.6086   12.2873    0.0000 C   0  0
    2.3550   10.9862    0.0000 C   0  0
    1.3481    9.8743    0.0000 C   0  0
   -1.3068    5.2495    0.0000 C   0  0
   -1.3058    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 S   0  0
   -5.1935   -1.4856    0.0000 O   0  0
   -6.4953   -2.2305    0.0000 O   0  0
   -6.5020   -3.7306    0.0000 N   0  0
   -7.7992   -2.9757    0.0000 C   0  0
   -9.1013   -3.7204    0.0000 C   0  0
   -7.7935   -1.4758    0.0000 C   0  0
   -9.0952   -2.2206    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 10 19  1  0
 19 20  2  0
 20  7  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
29509

> <plate>
HYCPK24645

> <well>
A12

> <supplier_cmpd_name>
Fedratinib

> <ctcr_id>
2863

> <supplier_cmpd_id>
HY-10409

> <smiles>
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C

> <pd_targets>
{DCLK1,ABL1,CSF1R,EGFR,EPHA3,MAP3K2,CIT,STK38,NEK6,RPS6KA6,ULK2,TAOK2,CDK4,FLT3,ROCK2,KIT,RET,IRAK3,CAMK2B,JAK1,TLK2,INSR,STK11,MYLK4,SBK1,DCLK2,ERBB4,BMPR2,ERN1,EPHB2,CAMK1D,FGFR2,CAMKK1,NEK9,CAMK2G,
LRRK2,WEE2,BRD4,BRDT,IRAK1,BLK,PAK2,MAPK8,RPS6KA1,NEK4,TTK,CLK2,PLK3,BRAF,EPHB1,EPHB6,JAK2,TLK1,LATS2,STK36,IRAK4,TAOK3,MAP3K9,TBK1,SRPK3,COQ8B,MAP3K19,MAP2K2,STK33,MUSK,SIK1,PRKG2,GAK,DAPK3,CDK7,MKNK
1,DDR1,FES,RIPK1,EPHB4,MAP3K13,MAP2K4,JAK3,AURKC,AURKB,STK16,ACVRL1,FGFR3,PHKG2,EIF2AK4,PAK4,STK26,BMP2K,PAK6,CAMK1G,RIOK1,TSSK1B,MYLK2,ZAP70,NTRK1,NEK3,PDGFRB,MAPK6,PIP4K2B,ULK1,PRPF4B,ALK,AURKA,YES1
,PLK4,CHEK1,PIK3CA,DMPK,MYLK,DYRK1B,STK17A,PLK1,SRC,CDK16,PHKG1,STK25,STK39,SIK2,CAMK2A,TNNI3K,MET,TYK2,HCK,LYN,MARK3,MAP3K3,CDK18,MAP4K2,INSRR,COQ8A,FGFR4,FGFR1,MAP3K20,ROCK1,NTRK2,MAPK9,HIPK4,NEK11,
HIPK1,ANKK1,NEK5,PRKAA2,NEK2,CDKL5,RPS6KB1,MAP4K3,TNK1,EPHA4,TAOK1,ITK,HIPK3,CDK15,MAP3K12,CDK17,CLK1,PRKAA1,TEK,IGF1R,MINK1,MAP4K1,ACVR1,BMPR1B,MARK1,MYLK3,CSNK2A1,TNK2,AXL,MAP3K11,ABL2,PI4KB,PIK3CG,
ACVR1B,CAMK1,TGFBR2,EPHA6,PAK5,EPHA8,RIPK4,HIPK2,MARK4,FYN,PKN1,SBK3,IKBKB,FLT1,LIMK1,FGR,SRPK1,WEE1,CASK,STK17B,RPS6KA3,ROS1,EIF2AK1,FLT4,RPS6KA4,EPHA1,RPS6KA5,TIE1,LIMK2,PTK6,STK10,CAMKK2,PLK2,CDK14
,BMX,MATK,MAPK10,CDKL2,NEK1,SLK,NUAK1,NEK7,GRK7,NIM1K,PTK2,CDPK1,ULK3,KDR,EPHA7,NTRK3,CAMK2D,BTK,RPS6KA2,CDK9,CLK4,PIP4K2C,NUAK2,MAP3K7,LTK,PAK1,FER,MAPK7,MAP2K1,RIPK2,PRKD3,PDGFRA,PTK2B,MERTK,DAPK2,A
AK1,PRKG1,SRPK2,DDR2,PIP5K1A,MARK2,MKNK2,PKNB,SRMS,MAP2K3,CSK,SYK,CSNK2A2,FRK,RIOK3,EPHA2,DCLK3,IKBKE,MELK,CILK1,MAP2K5,GRK4,PRKCE,MAP3K4,SGK3,DAPK1,MAPK15,DSTYK,TXK,LCK,TESK1,CHUK,EIF2AK2,SNRK,RIOK2,
MAP3K10,SIK3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Kinase,Transferase,Reader,"Protein Kinase",Bromodomain,"CAMK protein kinase group","TK protein kinase group","STE protein kinase group","AGC prote
in kinase group","Other protein kinase group","CMGC protein kinase group","TKL protein kinase group","Atypical protein kinase group","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Abl fa
mily","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Eph family","STE protein kinase STE11 family","AGC protein kinase DMPK family","AGC protein 
kinase NDR family","Other protein kinase NEK family","AGC protein kinase RSK family","Other protein kinase ULK family","STE protein kinase STE20 family","Tyrosine protein kinase Ret family","TKL prote
in kinase IRAK family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase JakA family","Other protein kinase TLK family","Tyrosine protein kinase InsR family","CAMK protein kinase CAMK1 famil
y","CAMK protein kinase MLCK family","Other protein kinase NKF1 family","TKL protein kinase STKR family","Tyrosine protein kinase FGFR family","Other protein kinase CAMKK family","TKL protein kinase L
RRK family","Other protein kinase WEE family","Tyrosine protein kinase Src family","CMGC protein kinase MAPK family","Other protein kinase TTK family","CMGC protein kinase CLK family","Other protein k
inase PLK family","TKL protein kinase RAF family","TKL protein kinase MLK family","Other protein kinase IKK family","CMGC protein kinase SRPK family","Atypical protein kinase ABC1 family","STE protein
 kinase STE7 family","CAMK protein kinase unique family","Tyrosine protein kinase Musk family","AGC protein kinase PKG family","Other protein kinase NAK family","CAMK protein kinase DAPK family","CMGC
 protein kinase CDK family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Fer family","TKL protein kinase RIPK family","Other protein kinase AUR fa
mily","CAMK protein kinase PHk family","Other protein kinase PEK family","Atypical protein kinase RIO family","CAMK protein kinase TSSK family","Tyrosine protein kinase Syk family","Tyrosine protein k
inase Trk family","CMGC protein kinase DYRK family","Tyrosine protein kinase Met family","CMGC protein kinase CDKL family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Tec family","Ty
rosine protein kinase Tie family","Other protein kinase CK2 family","Tyrosine protein kinase Axl family","AGC protein kinase PKN family","Tyrosine protein kinase VEGFR family","TKL protein kinase LISK
 family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Csk family","AGC protein kinase GRK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Alk family","CAMK prote
in kinase PKD family","CMGC protein kinase RCK family","AGC protein kinase PKC family","AGC protein kinase SGK family","STE protein kinase MEKK2","AGC protein kinase CRIK subfamily","AGC protein kinas
e RSK subfamily","STE protein kinase TAO subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase LKB subfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase Meta subfam
ily","Other protein kinase WEE1","STE protein kinase PAKA subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase MLK subfamily","Atypical protein kinase ABC1-A subfamily","CAMK protein kin
ase QIK subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase MNK subfamily","TKL protein kinase LZK subfamily","TKL protein kinase STKR Type 1 subfamily","Other protein kinase GCN2 sub
family","STE protein kinase PAKB subfamily","STE protein kinase YSK subfamily","Atypical protein kinase RIO1 subfamily","Other protein kinase Nek1","CMGC protein kinase ERK3","CAMK protein kinase CHK1
 subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase TAIRE subfamily","STE protein kinase FRAY subfamily","TKL protein kinase HH498 subfamily","CAM
K protein kinase MARK subfamily","CMGC protein kinase PCTAIRE","STE protein kinase KHS subfamily","CMGC protein kinase HIPK subfamily","Other protein kinase Nek11","CAMK protein kinase AMPK subfamily"
,"AGC protein kinase p70 subfamily","CMGC protein kinase PFTAIRE","STE protein kinase MSN subfamily","TKL protein kinase STKR1","Tyrosine protein kinase SrcA","TKL protein kinase LIMK subfamily","Othe
r protein kinase HRI","AGC protein kinase MSK subfamily","STE protein kinase SLK subfamily","Other protein kinase PLK2","CAMK protein kinase NuaK subfamily","AGC protein kinase GRK subfamily","CAMK pr
otein kinase NIM1 subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase ERK5","Tyrosine protein kinase Srm","Atypical protein kinase RIO3 subfamily",
"CAMK protein kinase MELK subfamily","CMGC protein kinase MAK","AGC protein kinase PKC eta subfamily","TKL protein kinase TESK subfamily","Other protein kinase PKR","Atypical protein kinase RIO2 subfa
mily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","Bromodomain-containing proteins","CAMK: Calcium/calmodulin-dependent protein kina
ses","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Enzymatic bromodo
main-containing proteins","Non-enzymatic BRD containing proteins",Atypical,"Lipid modifying kinases","DCAMKL family","TK: Tyrosine kinase","STE11 family","DMPK family","NDR family","Other protein kina
ses","RSK family","STE20 family","Cyclin-dependent kinase (CDK) family","TKL: Tyrosine kinase-like","CAMK2 family","CAMK-like (CAMKL) family","Myosin Light Chain Kinase (MLCK) family","CAMK1 family","
Bromodomain kinase (BRDK) family","Mitogen-activated protein kinases (MAP kinases)","CLK family","SRPK family","ABC1 family","STE7 family","CAMK-unique family","Protein kinase G (PKG) family","Death-a
ssociated kinase (DAPK) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Phosphorylase kinase (PHK) family","RIO family","Testis specific kinase (TSSK) family","Type II PIP kinases (1-phospha
tidylinositol-5-phosphate 4-kinase family)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Cyclin-dependent kin
ase-like (CDKL) family","1-phosphatidylinositol 4-kinase family","Protein kinase N (PKN) family","CASK family","G protein-coupled receptor kinases (GRKs)","Protein kinase D (PKD) family","Type I PIP k
inases (1-phosphatidylinositol-4-phosphate 5-kinase family)","RCK family","Protein kinase C (PKC) family","SGK family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Other
 DMPK family kinases","NIMA (never in mitosis gene a)- related kinase (NEK) family","RSK subfamily","Unc-51-like kinase (ULK) family","TAO subfamily","CDK4 subfamily","Rho kinase","Interleukin-1 recep
tor-associated kinase (IRAK) family","Tousled-like kinase (TLK) family","LKB subfamily","NKF1 family","Receptor serine/threonine kinase (RSTK) family","IRE family","CAMKK family","Leucine-rich repeat 
kinase (LRRK) family","WEE family","PAKA subfamily","JNK subfamily","TTK family","Polo-like kinase (PLK) family","RAF family","Mixed Lineage Kinase (MLK) family","IKK family","ABC1-B subfamily","STE20
 subfamily","QIK subfamily","Numb-associated kinase (NAK) family","CDK7 subfamily","MKN subfamily","Receptor interacting protein kinase (RIPK) family","Aurora kinase (Aur) family","NAK family","PEK fa
mily","PAKB subfamily","YSK subfamily","RIO1 subfamily","ERK subfamily","PRP4 subfamily","CHK1 subfamily","GEK subfamily","Dyrk1 subfamily","TAIRE subfamily","FRAY subfamily","MARK subfamily","KHS sub
family","HIPK subfamily","AMPK subfamily","p70 subfamily","MSN subfamily","Casein kinase 2 (CK2) family","LIM domain kinase (LISK) family","MSK subfamily","SLK subfamily","NuaK subfamily","Opsin/rhodo
psin kinases","NIM1 subfamily","CDK9 subfamily","RIO3 subfamily","MELK subfamily","GRK4 subfamily","Eta subfamily","Erk7 subfamily","Other-unique family","SNRK subfamily","RIO2 subfamily","Abl family"
,"Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RET","Janus kinase (JakA)
 family","Type II RTKs: Insulin receptor family","Type II receptor serine/threonine kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family","Meta subfamily","Src family","MLK subfamily"
,"Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Fer family","LZK subfamily","Type I receptor serine/threonine kinases","GCN2 subfamily","Syk family","Type VII RTKs: Neurotrophin
 receptor/Trk family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","HH498 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Ack family","Tec family","Type X
II RTKs: TIE family of angiopoietin receptors","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","LIMK subfamily"
,"Type XVII RTKs: ROS receptors","Other PEK family kinases","Csk family","Fak family","TAK1 subfamily","TESK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","Developmental Biology","Cell Cycle","Neuronal System","Immune System","Metabolism of proteins","Extracellular matrix organization","Ci
rcadian Clock","Vesicle-mediated transport","Programmed Cell Death",Metabolism,"Cellular responses to external stimuli","Metabolism of RNA",Autophagy,"DNA Repair","Muscle contraction","Organelle bioge
nesis and maintenance",Hemostasis,"Transport of small molecules","Cell-Cell communication","Infectious disease","RNA Polymerase II Transcription","Signaling by GPCR","Nervous system development","Sign
aling by Rho GTPases",Mitotic,"Transmission across Chemical Synapses","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Innat
e Immune System","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Signaling by TGFB family members","Unfolded Protein Response (UPR)","Signaling by Non-Receptor Ty
rosine Kinases","Signaling by Hippo","ECM proteoglycans","MAPK family signaling cascades","Membrane Trafficking",Apoptosis,"Non-integrin membrane-ECM interactions","Metabolism of carbohydrates","Cellu
lar responses to stress","rRNA processing","Adaptive Immune System",Macroautophagy,"DNA Double-Strand Break Repair","Cardiac conduction","MTOR signalling","Metabolism of lipids","Signaling by NODAL","
Cilium Assembly","Cell Cycle Checkpoints","Signaling by Hedgehog","Cell surface interactions at the vascular wall","Platelet homeostasis","Ion channel transport","Cell junction organization","Leishman
ia infection","Generic Transcription Pathway","GPCR downstream signalling","Axon guidance","RHO GTPase Effectors","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G
1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by KIT in disease","Toll-like Receptor Cascades","Interferon Signaling","PIP3 activates AKT signaling","Signaling by BMP","IRE1a
lpha activates chaperones","Signaling by FGFR in disease","Signaling by PTK6","SARS-CoV Infections","HIV Infection","Signaling by NTRKs","MAPK1/MAPK3 signaling","trans-Golgi Network Vesicle Budding","
Caspase activation via extrinsic apoptotic signalling pathway","Signaling by FGFR","Signaling by Interleukins","Glycogen metabolism","Response of EIF2AK4 (GCN2) to amino acid deficiency","Apoptotic ex
ecution phase","rRNA processing in the nucleus and cytosol","TCR signaling","MAPK6/MAPK4 signaling","Selective autophagy","Mitotic G2-G2/M phases","Homology Directed Repair","Ion homeostasis","Oncogen
ic MAPK signaling","Regulation of mitotic cell cycle","mTORC1-mediated signalling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Cellular Senescence","Signaling by VEGF","Phosph
olipid metabolism","Regulation of signaling by NODAL","Signaling by TGF-beta Receptor Complex in Cancer","Anchoring of the basal body to the plasma membrane","G2/M Checkpoints","Response of EIF2AK1 (H
RI) to heme deficiency","Neutrophil degranulation","Signaling by ERBB2","Hedgehog 'on' state","Signaling by SCF-KIT","Sphingolipid metabolism","Signaling by PDGFR in disease","Clathrin-mediated endocy
tosis","Nitric oxide stimulates guanylate cyclase","Fcgamma receptor (FCGR) dependent phagocytosis","Stimuli-sensing channels","Fc epsilon receptor (FCERI) signaling","Cell-extracellular matrix intera
ctions","Influenza Infection","Parasite infection","Transcriptional Regulation by VENTX","G alpha (q) signalling events","EPH-Ephrin signaling","RHO GTPases activate CIT","Mitotic Prophase","Activatio
n of NMDA receptors and postsynaptic events","G1 Phase","Insulin receptor signalling cascade","Semaphorin interactions","Drug resistance of KIT mutants","RET signaling","Toll Like Receptor 2 (TLR2) Ca
scade","Antiviral mechanism by IFN-stimulated genes","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by TP53","Signaling by FGFR2 in disease","PTK6 promotes HIF1A stabilizati
on","Potential therapeutics for SARS","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX1","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Toll Like Receptor 4 (
TLR4) Cascade","RAF/MAP kinase cascade","Golgi Associated Vesicle Biogenesis","Caspase activation via Dependence Receptors in the absence of ligand","HIV Life Cycle","Signaling by FGFR4","Interleukin-
2 family signaling","Mitotic Metaphase and Anaphase","Signaling by FGFR3 in disease","Glycogen breakdown (glycogenolysis)","Signaling by ROBO receptors","Apoptotic cleavage of cellular proteins","Majo
r pathway of rRNA processing in the nucleolus and cytosol","Generation of second messenger molecules",Mitophagy,"Leishmania parasite growth and survival","G2/M Transition","HDR through Homologous Reco
mbination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR1 in disease","RHO GTPases activate PAKs","Interferon alpha/beta signaling","Signaling by RAS mutants","Interleukin-1 family signali
ng","APC/C-mediated degradation of cell cycle proteins","IGF1R signaling cascade","Oxidative Stress Induced Senescence","VEGFA-VEGFR2 Pathway","PI Metabolism","Loss of Function of SMAD2/3 in Cancer","
RHO GTPases activate PKNs","VEGF ligand-receptor interactions","G2/M DNA damage checkpoint","L1CAM interactions","Downregulation of ERBB2 signaling","G alpha (i) signalling events","Signaling by NTRK3
 (TRKC)","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","Cargo recognition for clathrin-mediated endocytosis","cGMP effects","PTK6 Down-Regulation","PTEN Regulation","Role of p
hospholipids in phagocytosis","FCERI mediated Ca+2 mobilization","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","NS1 Mediated Effects on Host Pathways","Leishmani
a phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","EPHA-mediated growth cone collapse","Nuclear Envelope Breakdown","Post NMDA receptor activation events","Cyclin D associated events 
in G1","IRS-mediated signalling","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","Toll Like Receptor TLR6:TLR2 Cascade","ISG15 antiviral mechanism",PI5P,"PP2A and IER3 Regulate PI3K
/AKT Signaling","Regulation of TP53 Activity","EPHB-mediated forward signaling","FGFR2 mutant receptor activation","MyD88 cascade initiated on plasma membrane","RUNX1 regulates transcription of genes 
involved in BCR signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","MyD88-independent TLR4 cascade","RAS processing","Late Phase of HIV Life Cycle","Negati
ve regulation of FGFR4 signaling","CRMPs in Sema3A signaling","Interleukin-15 signaling","Mitotic Anaphase","Signaling by FGFR3 point mutants in cancer","Activation of RAC1","Receptor Mediated Mitopha
gy","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","HDR through Homologous Recombination (HRR)","FGFR1 mutant receptor activation","Regulation of IFNA sig
naling","Signaling downstream of RAS mutants","Interleukin-1 signaling","Downstream signaling of activated FGFR4","Activation of TRKA receptors","Activation of APC/C and APC/C:Cdc20 mediated degradati
on of mitotic proteins","IRS-related events triggered by IGF1R","Role of ABL in ROBO-SLIT signaling","Synthesis of PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","SMAD2/3 Phosp
horylation Motif Mutants in Cancer","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","VEGF binds to VEGFR leading to receptor dimerization","Chk1/Chk2(
Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Assembly and cell surface presentation of NMDA receptors","Recycling pathway of L1","Visual phototransduction","VEGFR2 mediated cell proliferatio
n","Activated NTRK3 signals through PI3K","Imatinib-resistant PDGFR mutants","Interleukin-2 signaling","Regulation of PTEN stability and activity","Signalling to ERK5","Inhibition of PKR","FCGR3A-medi
ated phagocytosis","EGFR Transactivation by Gastrin","Activation of NIMA Kinases NEK9",NEK6,NEK7,"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","PI3K Cascade","Sema
4D induced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Regulation of TP53 Activity through Phosphorylation","Long-term potentiation","Activated po
int mutants of FGFR2","Activation of RAC1 downstream of NMDARs","MAP kinase activation","Nef and signal transduction","Prolonged ERK activation events","TRIF(TICAM1)-mediated TLR4 signaling","Transcri
ption of the HIV genome","Spry regulation of FGF signaling","Separation of Sister Chromatids","FGFR3 mutant receptor activation","Regulation of TP53 Activity through Acetylation","FCGR3A-mediated IL10
 synthesis","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Signaling by cytosolic FGFR1 fusion mutants","Signalli
ng to RAS","Sema4D mediated inhibition of cell attachment and migration","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","APC/C:Cdc20 m
ediated degradation of mitotic proteins","Activation of AMPK downstream of NMDARs","CD163 mediating an anti-inflammatory response","The phototransduction cascade","Nef-mediates down modulation of cell
 surface receptors by recruiting them to clathrin adapters","RSK activation","Ras activation upon Ca2+ influx through NMDA receptor","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclea
r events mediated by MAP kinases","ARMS-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Frs2-mediated activation","HIV Transcription Elongation","IKK complex recruitment m
ediated by RIP1","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Signaling by activated point mutants of FGFR3","PI5P Regulates TP53 Acetylation","Loss of Nlp f
rom mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycl
e checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Nef Mediated CD4 Down-regulation","Activation of t
he AP-1 family of transcription factors","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","Formation of HIV-1 elong
ation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRD4,JAK1,JAK2,JAK3,TYK2}

> <broad_moa>
{"FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{Fedratinib,936091-26-8,936091268,Tg-101348,Tg101348,TG101348,SAR302503,"TG 101348",SAR-302503,"Fedratinib (SAR302503, TG101348)",UNII-6L1XP550I6,UNII6L1XP550I6,"TG101348 (SAR302503)","SAR 302503",CHE
MBL1287853,C27H36N6O3S,6L1XP550I6,"936091-26-8 (free base)","936091268 (free base)",Inrebic,T1995,S2736,SY-TG101348,TG-101348}

> <pdid>
PD003532

> <targets>
{JAK,JAK2,Apoptosis}

> <classes>
{JAK/STAT,Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{16722836}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   -6.5549   14.2435    0.0000 C   0  0
   -6.5458   12.7435    0.0000 N   0  0
   -5.2423   12.0014    0.0000 C   0  0
   -5.2332   10.5014    0.0000 C   0  0
   -6.5277    9.7436    0.0000 N   0  0
   -7.8313   10.4858    0.0000 C   0  0
   -7.8403   11.9857    0.0000 C   0  0
   -6.5187    8.2429    0.0000 C   0  0
   -5.2163    7.4985    0.0000 C   0  0
   -5.2097    5.9985    0.0000 C   0  0
   -6.5054    5.2428    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 N   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 C   0  0
  -11.6850    0.7179    0.0000 C   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -9.0763   -0.7698    0.0000 N   0  0
   -7.7717   -1.5117    0.0000 C   0  0
   -7.7589   -3.0117    0.0000 C   0  0
   -6.4535   -3.7506    0.0000 C   0  0
   -5.1609   -2.9896    0.0000 C   0  0
   -5.1737   -1.4897    0.0000 C   0  0
   -6.4790   -0.7508    0.0000 C   0  0
   -3.8804   -0.7282    0.0000 S   0  0
   -3.8936    0.7717    0.0000 O   0  0
   -2.5881    0.0334    0.0000 O   0  0
   -2.5738   -1.4667    0.0000 N   0  0
   -1.2805   -0.7053    0.0000 C   0  0
    0.0254   -1.4434    0.0000 C   0  0
   -1.2937    0.7947    0.0000 C   0  0
    0.0118    0.0563    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
   -7.8077    5.9870    0.0000 C   0  0
   -7.8144    7.4870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 18 34  2  0
 34 13  1  0
 11 35  1  0
 35 36  2  0
 36  8  1  0
M  END
> <name>
CCI_2022

> <id>
29510

> <plate>
HYCPK24645

> <well>
I12

> <supplier_cmpd_name>
TG101209

> <ctcr_id>
5042

> <supplier_cmpd_id>
HY-10410

> <smiles>
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2

> <pd_targets>
{BRDT,BRD4,FLT3,JAK2,WEE1,ALK}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","TK protein kinase group","Other protein kinase group","TKL protein kinase group","Tyrosine protein kinase PDGFR family","Tyro
sine protein kinase JakA family","Other protein kinase WEE family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Bromodomain-containing proteins","Chromatin modifying enzymes","Catalytic receptors","Non-enzymatic BRD containing proteins","Enzymatic bromodomain-containi
ng proteins","Receptor kinases","Bromodomain kinase (BRDK) family","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","WEE family"
,"Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by Receptor Tyrosine Kinases",Mitotic,"Cell Cycle Checkpoints","SARS-CoV Infections","Signaling by Insulin receptor","Mitoti
c G1 phase and G1/S transition","G2/M Checkpoints","Potential therapeutics for SARS","Insulin receptor signalling cascade","G1 Phase","G2/M DNA damage checkpoint","IRS-mediated signalling","Cyclin D a
ssociated events in G1","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","PI3K Cascade"}

> <broad_targets>
{JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{TG101209,936091-14-4,936091144,TG-101209,"TG 101209",CHEBI:90304,C26H35N7O2S,1M3,Kinome_702,Kinome702,Kinome-702,"Kinome 702",cc-108,cc108,MLS006011064,SCHEMBL265061,CHEMBL1995703,AMY9224,DTXSID80587
364,SYN1103,BDBM192755,HMS3656B15,AOB87369,BCP02514,EX-A1753,EXA1753,ABP000835,MFCD15528085,s2692,ZINC635398,T3065,SY-TG101209,S2692}

> <pdid>
PD010884

> <targets>
{JAK,Flt,JAK2,FLT3,c-RET,Apoptosis,Autophagy,RET}

> <classes>
{JAK/STAT,Apoptosis,Autophagy,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{16722832}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 C   0  0
    2.9152    5.5365    0.0000 C   0  0
    3.5301    6.9047    0.0000 C   0  0
    3.6607    4.2349    0.0000 N   0  0
    2.6531    3.1237    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0976   -3.7432    0.0000 F   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  8  2  0
  6 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  4  1  0
 17 18  1  0
 18 19  3  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
29511

> <plate>
HYCPK24645

> <well>
N10

> <supplier_cmpd_name>
AZ960

> <ctcr_id>
7180

> <supplier_cmpd_id>
HY-10411

> <smiles>
CC(Nc1nc(Nc2cc(C)[nH]n2)c(F)cc1C#N)c3ccc(F)cc3

> <pd_targets>
{JAK3,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Interleukin-2 family signaling","G1 Phase","Interleukin-
15 signaling","Cyclin D associated events in G1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{905586-69-8,905586698,AZ-960,AZ960,"AZ 960",UNII-M63IS9PTJF,UNIIM63IS9PTJF,M63IS9PTJF,CHEMBL1774055,C18H16F2N6,cc-210,cc210,MLS006011063,GTPL8476,SCHEMBL14840365,DTXSID60238201,SYN1015,BCPP000371,BCP
27683,EX-A1802,EXA1802,"AZ 960;AZ960",BDBM50343725,s2214,ZINC43205072,AKOS027420925,BC,T6309,SY-AZ-960,S2214}

> <pdid>
PD010824

> <targets>
{JAKS,JAK,Apoptosis,Parasite,"Virus Protease"}

> <classes>
{Anti-infection,Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{25099184}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    2.5875   -5.9994    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -6.4924   -3.7525    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 O   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0  2  0  0  0
   -6.4996    0.7475    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -2.6029    6.0009    0.0000 O   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0  2  0  0  0
    0.0000    3.0050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 11  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  6
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  6
M  END
> <name>
CCI_2022

> <id>
29512

> <plate>
HYCPK24643

> <well>
N16

> <supplier_cmpd_name>
AZD-8055

> <ctcr_id>
7151

> <supplier_cmpd_id>
HY-10422

> <smiles>
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C

> <pd_targets>
{PIK3CA,MTOR,PIK3R1,MAPKAP1,MLST8,RICTOR,RPTOR,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Lipid modifying kinases",Atypical,"Potassium channels",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidy
l inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Muscle contraction","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cardiac conduction
","Signaling by FGFR in disease","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation
","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{AZD8055,1009298-09-2,1009298092,AZD-8055,"AZD 8055",UNII-970JJ37FPW,UNII970JJ37FPW,970JJ37FPW,CHEMBL1801204,PubChem22586,cc-79,cc79,QCR-7,QCR7,MLS006010169,SCHEMBL298416,GTPL7714,CHEBI:91329,AOB3532,
EX-A044,EXA044,SYN1166,AMY24189,BCP02171,EX-A1549,EXA1549,ABP000902,BDBM50348452,MFCD16660191,NSC75,T1859,S1555}

> <pdid>
PD003359

> <targets>
{mTOR,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{25262965}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.8244   -5.7203    0.0000 N   0  0
   -2.8573   -6.8079    0.0000 C   0  0
   -2.5846   -8.2837    0.0000 C   0  0
   -1.2168   -8.8872    0.0000 C   0  0
   -1.0559  -10.3786    0.0000 C   0  0
   -2.2670  -11.2635    0.0000 C   0  0
   -3.6390  -10.6572    0.0000 C   0  0
   -3.7999   -9.1658    0.0000 C   0  0
   -2.1091  -12.7561    0.0000 C   0  0
   -3.3215  -13.6393    0.0000 O   0  0
   -0.7382  -13.3648    0.0000 O   0  0
   -4.2101   -6.1617    0.0000 N   0  0
   -5.5962   -6.7352    0.0000 N   0  0
   -6.7859   -5.8216    0.0000 C   0  0
   -6.5895   -4.3345    0.0000 N   0  0
   -5.2035   -3.7611    0.0000 C   0  0
   -4.0138   -4.6747    0.0000 C   0  0
   -5.0071   -2.2740    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 10  1  0
 27 22  1  0
 26 28  1  0
  9 29  1  0
 29 30  2  3
 30  3  1  0
 30  7  1  0
M  END
> <name>
CCI_2022

> <id>
29513

> <plate>
HYCPK24643

> <well>
B10

> <supplier_cmpd_name>
OSI-027

> <ctcr_id>
8291

> <supplier_cmpd_id>
HY-10423

> <smiles>
COC1=CC=CC2=C\C(=C/3\N=C(C4CCC(CC4)C(=O)O)N5NC=NC(=C35)N)\N=C12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SI02,OSI-027,OSI027,936890-98-1,936890981,"OSI 027",UNII-25MKH1SZ0M,UNII25MKH1SZ0M,25MKH1SZ0M,CHEMBL2132692,CHEMBL3120215,"936890-98-1 (free acid)","936890981 (free acid)",1187559-66-5,1187559665,cc-
501,cc501,MLS006011006,SCHEMBL976795,SCHEMBL976796,SCHEMBL20482333,SCHEMBL22594988,SCHEMBL22787096,CHEBI:91363,EX-A143,EXA143,S2624}

> <pdid>
PD038828

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135398516}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8963    3.7531    0.0000 N   0  0
    3.8941    5.2539    0.0000 C   0  0
    5.1905    6.0085    0.0000 C   0  0
    5.1853    7.5085    0.0000 C   0  0
    3.8837    8.2540    0.0000 C   0  0
    2.5873    7.4995    0.0000 C   0  0
    2.5925    5.9995    0.0000 C   0  0
    3.8785    9.7548    0.0000 N   0  0
    5.1737   10.5114    0.0000 C   0  0
    5.1661   12.0114    0.0000 C   0  0
    3.8633   12.7548    0.0000 N   0  0
    3.8557   14.2548    0.0000 C   0  0
    2.5681   11.9983    0.0000 C   0  0
    2.5757   10.4983    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2636   -2.2496    0.0000 C   0  0
   -2.5801    0.0303    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
 12 27  2  0
 27 28  1  0
 28 29  2  0
 29 10  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34  5  1  0
 34  9  2  0
M  END
> <name>
CCI_2022

> <id>
29514

> <plate>
HYCPK24638

> <well>
F18

> <supplier_cmpd_name>
Milciclib

> <ctcr_id>
4045

> <supplier_cmpd_id>
HY-10424

> <smiles>
CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12

> <pd_targets>
{CCNH,CDK7,LCK,ABL1,EGFR,CDK2,CDK5,CDK5R1,NTRK1,WEE2,CDK1,PKMYT1,CCNB1,CCND1,CDK4,AURKA,FGFR1,CCNE1,WEE1,CCNA2,CDK9,AURKB,KIT,FLT4,NEK6,RET,MNAT1,CCNT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","Tyrosine protein kinase Src family","Tyrosine prote
in kinase Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Trk family","Other protein kinase WEE family","Other protein kinase AUR family","Tyrosine protein kinase FGFR famil
y","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","Other protein kinase NEK family","Tyrosine protein kinase Ret family","CMGC protein kinase CDK7 subfamily","CMGC prote
in kinase CDC2 subfamily","Other protein kinase WEE1","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Other p
rotein kinases","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","CDK1 subfamily","WEE family","Aurora kinase (Aur) family","CDK7 subfamily","CDK9 subfamily","CDK4 subfamily"
,"CDK5 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Src family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type VII RTKs: Neurotrophin rec
eptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor
 family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Disease,"Signal Transduction","Gene expression (Transcription)","Cell Cycle","Developmental Biology","Infectious disease","Signaling by GPCR","RNA Polymerase II Transcription","Signaling by Receptor 
Tyrosine Kinases",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Cell Cycle Checkpoints","Nervous system development","HIV Infection","Leishmania infection
","GPCR downstream signalling","Generic Transcription Pathway","Signaling by NTRKs","Regulation of mitotic cell cycle","Mitotic G2-G2/M phases","Signaling by FGFR in disease","G2/M Checkpoints","Mitot
ic G1 phase and G1/S transition","M Phase","Signaling by KIT in disease","Signaling by VEGF","Axon guidance","Host Interactions of HIV factors","Parasite infection","G alpha (q) signalling events","Tr
anscriptional Regulation by TP53","Signaling by NTRK1 (TRKA)","APC/C-mediated degradation of cell cycle proteins","G2/M Transition","Signaling by FGFR1 in disease","HIV Life Cycle","G2/M DNA damage ch
eckpoint","G1 Phase","Mitotic Metaphase and Anaphase","Drug resistance of KIT mutants","VEGF ligand-receptor interactions","Mitotic Prophase","RET signaling","The role of Nef in HIV-1 replication and 
disease pathogenesis","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degr
adation of mitotic proteins","Cyclin A/B1/B2 associated events during G2/M transition","FGFR1 mutant receptor activation","Late Phase of HIV Life Cycle","Chk1/Chk2(Cds1) mediated inactivation of Cycli
n B:Cdk1 complex","Cyclin D associated events in G1","Mitotic Anaphase","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","Nuclear Envelope Breakdown","Nef-media
tes down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Regulation of TP53 Expression and Degradation",
"Prolonged ERK activation events","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Phosphorylation","Signaling by activated point mutants of FGFR1","Transcri
ption of the HIV genome","Separation of Sister Chromatids","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","ARMS-mediated activation","A
PC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-media
ted elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK2,CDK4,CDK7,NTRK1}

> <broad_moa>
{"CDK inhibitor","growth factor receptor inhibitor"}

> <synonyms>
{HA84812,"HA 84812",Milciclib,PHA-848125,PHA848125,"PHA 848125",802539-81-7,802539817,"802539 81 7","Milciclib (PHA-848125)","Milciclib (PHA848125)","Milciclib (PHA 848125)",UNII-688000M8S8,UNII688000
M8S8,"UNII 688000M8S8",MMV676602,688000M8S8,S2751}

> <pdid>
PD010683

> <targets>
{CDK,Autophagy}

> <classes>
{Cell Cycle,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{16718576}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -7.7905    6.0071    0.0000 Cl  0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7912    3.0067    0.0000 C   0  0
   -9.0915    3.7546    0.0000 C   0  0
  -10.3894    3.0026    0.0000 C   0  0
  -10.3870    1.5026    0.0000 C   0  0
   -9.0868    0.7546    0.0000 C   0  0
   -7.7890    1.5067    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
29515

> <plate>
HYCPK24646

> <well>
E15

> <supplier_cmpd_name>
Vismodegib

> <ctcr_id>
5334

> <supplier_cmpd_id>
HY-10440

> <smiles>
C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3

> <pd_targets>
{ALB,SMO,SHH}

> <pathway_gtopdb>
{"Secreted protein","Membrane receptor","Unclassified protein","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{Metabolism,"Organelle biogenesis and maintenance",Disease,"Metabolism of lipids","Cilium Assembly","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of st
eroids","Cargo trafficking to the periciliary membrane","Hh mutants abrogate ligand secretion","Bile acid and bile salt metabolism","BBSome-mediated cargo-targeting to cilium","HHAT G278V doesn't palm
itoylate Hh-Np","Recycling of bile acids and salts"}

> <broad_targets>
{SMO}

> <broad_moa>
{"hedgehog pathway inhibitor","smoothened receptor antagonist"}

> <synonyms>
{DC044,Vismodegib,879085-55-9,879085559,GDC-0449,GDC0449,Erivedge,2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide,2chloroN(4chloro3(pyridin2yl)phenyl)4(methylsulfonyl)benzamid
e,"Vismodegib (GDC-0449)","Vismodegib (GDC0449)",HhAntag691,"GDC 0449","GDC-0449 (Vismodegib)","GDC0449 (Vismodegib)",UNII-25X868M3DS,UNII25X868M3DS,NSC-747691,NSC747691,2-Chloro-N-(4-chloro-3-(2-p,2C
hloroN(4chloro3(2p,T2590,755986,S1082,"NSC 755986"}

> <pdid>
PD004109

> <targets>
{Hedgehog,P-gp,Hedgehog Signaling Pathway,Autophagy}

> <classes>
{Smoothened Receptor Antagonist,Neuronal Signaling,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{24776445}

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    9.9798   -6.3564    0.0000 C   0  0
    8.4839   -6.2447    0.0000 C   0  0
    7.6397   -7.4846    0.0000 C   0  0
    7.8315   -4.8931    0.0000 C   0  0
    8.6758   -3.6532    0.0000 O   0  0
    6.3349   -4.7814    0.0000 O   0  0
    5.6824   -3.4298    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.2506    0.5865    0.0000 O   0  0
    3.1277    1.5822    0.0000 C   0  0
    1.7049    1.1075    0.0000 O   0  0
    3.4277    3.0528    0.0000 C   0  0
    2.3054    4.0480    0.0000 C   0  0
    4.8506    3.5275    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4430   -1.8404    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    6.1718    0.7439    0.0000 O   0  0
    8.5462   -0.3118    0.0000 C   0  0
    9.1565    1.0584    0.0000 C   0  0
    9.4281   -1.5252    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
    3.3056   -4.4839    0.0000 N   0  0
    1.8132   -4.3255    0.0000 N   0  3
    0.3216   -4.1671    0.0000 N   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18  8  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 10 25  1  1
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 25  1  0
 30 31  2  0
 28 32  1  0
  8 33  1  0
 33 34  2  0
 34 35  2  0
M  CHG  2  34   1  35  -1
M  END
> <name>
CCI_2022

> <id>
29516

> <plate>
HYCPK24645

> <well>
G3

> <supplier_cmpd_name>
Balapiravir

> <ctcr_id>
15802

> <supplier_cmpd_id>
HY-10443

> <smiles>
CC(C)C(=O)OC[C@]1(O[C@H]([C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)N2C=CC(=NC2=O)N)N=[N+]=[N-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ro 4588161",R1626,HY-10443,Balapiravir,Balapiravir}

> <pdid>
PD012945

> <targets>
{DNA/RNA Synthesis,HCV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4914   -0.7554    0.0000 C   0  0
   -5.1893   -1.5017    0.0000 C   0  0
   -3.8879   -2.2475    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  0
  -15.5902    6.0086    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34  6  1  0
 34 35  2  0
 35  2  1  0
M  END
> <name>
CCI_2022

> <id>
29517

> <plate>
HYCPK24638

> <well>
I12

> <supplier_cmpd_name>
Pralatrexate

> <ctcr_id>
1418

> <supplier_cmpd_id>
HY-10446

> <smiles>
Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1

> <pd_targets>
{DHFR,FOLR1,SLC19A1,SLC46A1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Oxidoreductase,"Electrochemical transporter",Transferase,"SLC superfamily of solute carriers","SLC19 family of vitamin transporters","SLC46 family of folate tra
nsporters"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","2.1.1.- Methyltransferases","SLC19 family of vitamin transporters","SLC46 family of folate transporters"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins",Metabolism,Mitotic,"Post-translational protein modification","Metabolism of vitamins and cofactors","Mitotic G1 phase and G1/S transition","Asparagine N-linked g
lycosylation","Metabolism of water-soluble vitamins and cofactors","G1/S Transition","Transport to the Golgi and subsequent modification","Metabolism of folate and pterines","G1/S-Specific Transcripti
on","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{Pralatrexate,146464-95-1,146464951,Folotyn,10-Propargyl-10-deazaaminopterin,10Propargyl10deazaaminopterin,Pralatrexate(Folotyn),"HSDB 7786",PDX,CHEBI:71223,"146464-95-1 (racemic)","146464951 (racemic
)",NCGC00242596-01,NCGC0024259601,"N-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoyl)-L-glutamic acid","N(4(1(2,4diaminopteridin6yl)pent4yn2yl)benzoyl)Lglutamic acid","Folotyn (",T6120,754230,"
NSC 754230",pralatrexate}

> <pdid>
PD004103

> <targets>
{Antifolate,Apoptosis}

> <classes>
{Anti-metabolite,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{148121}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9983    0.0000 C   0  0
   -3.9211   12.7522    0.0000 C   0  0
   -3.9242   14.2522    0.0000 C   0  0
   -2.6202   12.0053    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29518

> <plate>
HYCPK24640

> <well>
B14

> <supplier_cmpd_name>
Capsaicin

> <ctcr_id>
1724

> <supplier_cmpd_id>
HY-10448

> <smiles>
COc1cc(CNC(=O)CCCC\C=C/C(C)C)ccc1O

> <pd_targets>
{TRPV1,HSD17B10,ALDH1A1,KCNA1,TRPV2,TRPV4,LMNA,YARS1,MAPT,PTGS1,MAPK1,CYP3A4,ALOX15,MT-ND1,KCNA7,KCNA2,RORC,ALOX5,KMT2A,MEN1,TRPM8,CYP1A2,KCNC1,CFTR,TP53,CYP2D6,CYP2C19,CYP2C9,LEF,CASP1,KDM4E,GAA}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Epigenetic regulator","Voltage-gated ion channel",Oxidoreductase,Ligase,Kinase,"Cytochrome P450","Nuclea
r receptor",Reader,"Other ion channel","Transient receptor potential channel","Potassium channels","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytoc
hrome P450 family 1","Chloride channel","Voltage-gated potassium channel","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family
 1A","Cystic fibrosis transmembrane conductance regulator","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","CMGC p
rotein kinase ERK1",Protease,Eraser,Hydrolase,"Cytochrome P450 family 2","Cysteine protease","Metallo protease","Lysine demethylase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine p
rotease CA clan","Metallo protease MAE clan","Cysteine protease CD clan","Jumonji domain-containing","Cytochrome P450 2D6","Cytochrome P450 2C19","Cysteine protease C1A family","Cytochrome P450 2C9","
Metallo protease M34 family","Cysteine protease C14 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","Other ion channels","Transient Receptor Poten
tial channels","Potassium channels",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP1 family","Chloride channels","Vo
ltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)",CFTR,"ERK subfamily","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","CYP2 family: d
rug metabolising subset","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C14: Caspase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Neuronal System","Cell Cycle","Metabolism of proteins","Immune System","Gene expression (Transcription)",Autophagy,"Ion channel transport","Metabolism of am
ino acids and derivatives","Biological oxidations","Potassium Channels",Mitotic,Translation,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","The citric acid (TCA)
 cycle and respiratory electron transport","RNA Polymerase II Transcription",Macroautophagy,"Stimuli-sensing channels","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds"
,"Voltage gated Potassium channels","M Phase","tRNA Aminoacylation","Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Biosynthesi
s of specialized proresolving mediators (SPMs)","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Generic Transcription Pathway",
"Selective autophagy","TRP channels","Ethanol oxidation","Mitotic Metaphase and Anaphase","Cytosolic tRNA aminoacylation","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metab
olism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type",
Aggrephagy,"Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","B
iosynthesis of DPAn-3 SPMs","Complex I biogenesis","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated",Disease,"Cell Cycle Ch
eckpoints","Infectious disease","Diseases of metabolism","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage che
ckpoint","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Glycogen storage diseases","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Gen
es","Glycogen storage disease type II (GAA)","Stabilization of p53","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP
1"}

> <broad_targets>
{CFTR,TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{Zucapsaicin,25775-90-0,25775900,Civamide,cis-Capsaicin,cisCapsaicin,(Z)-Capsaicin,(Z)Capsaicin,(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide,(Z)N(4Hydroxy3methoxybenzyl)8methylnon6enamide,U
NII-15OX67P384,UNII15OX67P384,(Z)-N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide,(Z)N((4hydroxy3methoxyphenyl)methyl)8methylnon6enamide,15OX67P384,"BRN 4261852",Civanex,(6Z)-N-((4-hyd,(6Z
)N((4hyd,T1109,T1062,SAM001246970,Capsaicin,CPD000449294}

> <pdid>
PD001884

> <targets>
{HSV,TRP Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{1548942}

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
    7.7854    3.0107    0.0000 C   0  0
    7.7912    1.5107    0.0000 C   0  0
    6.9269    1.0077    0.0000 C   0  0
    9.0933    0.7644    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4973    0.2591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   10.4003   -1.4841    0.0000 B   0  0
   11.6994   -0.7342    0.0000 O   0  0
   12.9984   -1.4841    0.0000 C   0  0
   14.2974   -0.7341    0.0000 O   0  0
   12.9985   -2.9841    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   12.9994   -4.4426    0.0000 C   0  0
   14.2994   -3.6927    0.0000 C   0  0
   15.5987   -4.4424    0.0000 O   0  0
   14.2996   -2.1927    0.0000 O   0  0
   10.4004   -2.9842    0.0000 O   0  0
   10.3993   -4.4430    0.0000 C   0  0
   10.3982   -5.9430    0.0000 O   0  0
    9.1006   -3.6924    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 21  1  0
 26 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
29519

> <plate>
HYCPK24641

> <well>
B19

> <supplier_cmpd_name>
Ixazomib citrate

> <ctcr_id>
7194

> <supplier_cmpd_id>
HY-10452

> <smiles>
CC(C)CC(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B2OC(=O)CC(CC(=O)O)(O2)C(=O)O

> <pd_targets>
{PSMB2,PSMB1,PSMB5,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD13,PSMD14,PSMD2,P
SMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Metallo protease","Threonine protease PBT clan","Metallo protease MP clan","Threonine protease T1A subfamily","Metallo protease M67 family","Metallo protease M67
A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{1201902-80-8,1201902808,MLN9708,MLN-9708,"MLN 9708",CHEMBL1813256,"1239908-20-3 (citrate)","1239908203 (citrate)","ixazomib citrate 1,3,2-dioxaborinane","ixazomib citrate 1,3,2dioxaborinane",133876-9
2-3,133876923,"Ixazomib Citrate (MLN9708)",cc-436,cc436,C20H23BCl2N2O9,SCHEMBL4415508,"MLN9708 (Ixazomib citrate))",DTXSID10152721,Ixazom,758254,S2181,"Ixazomib citrate"}

> <pdid>
PD010838

> <targets>
{Proteasome}

> <classes>
{}

> <pubchem_cids>
{49867936}

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   12.9995   -1.4792    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    9.0933    0.7644    0.0000 B   0  0
    7.7919    1.5103    0.0000 O   0  0
   10.3897    1.5189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
M  END
> <name>
CCI_2022

> <id>
29520

> <plate>
HYCPK24641

> <well>
K17

> <supplier_cmpd_name>
Ixazomib

> <ctcr_id>
6120

> <supplier_cmpd_id>
HY-10453

> <smiles>
CC(C)CC(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O

> <pd_targets>
{PSMB5,PSMB1,PSMB2,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{HMS3655N06,AKOS026750363,AK321152,FT-0660371,FT0660371,T2122,S2180,Ixazomib,MLN2238}

> <pdid>
PD003323

> <targets>
{Proteasome,Autophagy}

> <classes>
{Proteases,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{74401387}

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    3.8847   -8.2572    0.0000 B   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7808  -10.5183    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 C   0  0
    5.1933   -1.5062    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    2.5880   -7.5031    0.0000 O   0  0
    3.8794   -9.7572    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
  1 29  1  0
  1 30  1  0
M  END
> <name>
CCI_2022

> <id>
29521

> <plate>
HYCPK24643

> <well>
M11

> <supplier_cmpd_name>
Delanzomib

> <ctcr_id>
1062

> <supplier_cmpd_id>
HY-10454

> <smiles>
B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O

> <pd_targets>
{CYP3A4,ELANE,PSMB9,PSMB10,PSMB5,CTSG,CMA1,PSMB8,PSMB2,PSMB1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Protease,Hydrolase,"Cytochrome P450 family 3","Serine protease","Threonine protease","Cytochrome P450 family 3A","Serine protease PA clan","Threonine protease PBT clan","Cyto
chrome P450 3A4","Serine protease S1A subfamily","Threonine protease T1B subfamily","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Peptidases and proteinases","CYP3 family","PA: Serine (S) Peptidases","PB: Threonine (T) Peptidases","S1: Chymotrypsin","T1: Proteasome"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle",Disease,"Extracellular matrix organization","Metabolism of lipids","Innate Immune System",Mitotic,"Infectious disease","Degradation of the extracellular matrix
","Biosynthesis of specialized proresolving mediators (SPMs)","Complement cascade","Regulation of mitotic cell cycle","Infection with Mycobacterium tuberculosis","Activation of Matrix Metalloproteinas
es","Biosynthesis of DHA-derived SPMs","Regulation of Complement cascade","APC/C-mediated degradation of cell cycle proteins","Response of Mtb to phagocytosis","Biosynthesis of maresins","Activation o
f APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Suppression of apoptosis","Biosynthesis of maresin-like SPMs","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:Cdc20 media
ted degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CMA1,CTSG,CYP3A4,ELANE}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{"EP18770 (DELANZOMIB",AKOS032947283,T6027,S1157,Delanzomib,"CEP-18770 (Delanzomib)"}

> <pdid>
PD056797

> <targets>
{Proteasome,Apoptosis,NF-ºB}

> <classes>
{Proteases,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{74318895}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    6.3028   -4.8211    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    7.5955    2.7333    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  2  0
 20  6  1  0
  5 21  2  0
 21 22  1  0
 22  3  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
29522

> <plate>
HYCPK24644

> <well>
N4

> <supplier_cmpd_name>
TAK-715

> <ctcr_id>
4971

> <supplier_cmpd_id>
HY-10456

> <smiles>
CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)c(n1)c4cccc(C)c4

> <pd_targets>
{MAPK9,MAPK11,SLK,MAPK14,KDR,CSNK1D,EGFR,PRKD3,CSNK1A1,MAP4K5,ALK,MAP4K4,CSNK1G3,MAP3K20,CSNK1G1,MAPK8,IKBKB,CSNK1G2,FRK,MINK1,PTK6,FLT4,ERBB4,PRKD2,MAPK12,MAPK13}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","TK protein kinase group","CK1 protein kinase group","CAMK protein kinase group","TKL protein kinase group","Othe
r protein kinase group","CMGC protein kinase MAPK family","STE protein kinase STE20 family","Tyrosine protein kinase VEGFR family","CK1 protein kinase CK1 family","Tyrosine protein kinase EGFR family"
,"CAMK protein kinase PKD family","TKL protein kinase STKR family","TKL protein kinase MLK family","Other protein kinase IKK family","Tyrosine protein kinase Src family","CMGC protein kinase JNK subfa
mily","CMGC protein kinase p38 subfamily","STE protein kinase SLK subfamily","STE protein kinase KHS subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MSN subfamily","CK1 prote
in kinase CK1-g","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases",
"CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Mitogen-activated protein kinases (MAP kinases)","STE20 family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Prote
in kinase D (PKD) family","TKL: Tyrosine kinase-like","Other protein kinases","JNK subfamily","p38 subfamily","SLK subfamily","Receptor tyrosine kinases (RTKs)","KHS subfamily","MSN subfamily","Mixed 
Lineage Kinase (MLK) family","IKK family","Non-receptor tyrosine kinases (nRTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor)
 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","MLK subfamily","Src family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cell Cycle",Metabolism,Disease,"Cellular responses to external stimuli","Neuronal System","Innate Immune System","Signaling by Receptor Tyrosine Kinases",Mitoti
c,"Signaling by GPCR","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Intracellular signaling by second messen
gers","Transmission across Chemical Synapses","Toll-like Receptor Cascades","Signaling by VEGF","Mitotic G2-G2/M phases","GPCR downstream signalling","Sphingolipid metabolism","Signaling by WNT in can
cer","Cellular Senescence","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Toll Like Receptor 5 (TLR5) Cascade"
,"VEGFA-VEGFR2 Pathway","G2/M Transition","G alpha (q) signalling events","Sphingolipid de novo biosynthesis","Signaling by AMER1 mutants","Oxidative Stress Induced Senescence","Toll Like Receptor 4 (
TLR4) Cascade","PTEN Regulation","G1 Phase","VEGF ligand-receptor interactions","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated on plasma membrane","VEGFR2 mediated cel
l proliferation","Centrosome maturation","Gastrin-CREB signalling pathway via PKC and MAPK","Truncations of AMER1 destabilize the destruction complex","MyD88-independent TLR4 cascade","Regulation of P
TEN stability and activity","Cyclin D associated events in G1","VEGF binds to VEGFR leading to receptor dimerization","Post NMDA receptor activation events","MAP kinase activation","Loss of proteins r
equired for interphase microtubule organization from the centrosome","EGFR Transactivation by Gastrin","TRIF(TICAM1)-mediated TLR4 signaling","Long-term potentiation","MAPK targets/ Nuclear events med
iated by MAP kinases","Loss of Nlp from mitotic centrosomes","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{AK71,TAK-715,TAK715,303162-79-0,303162790,"TAK 715",N-(4-(2-ethyl-4-(m-tolyl)thiazol-5-yl)pyridin-2-yl)benzamide,N(4(2ethyl4(mtolyl)thiazol5yl)pyridin2yl)benzamide,UNII-WE92U03C5Z,UNIIWE92U03C5Z,"Ben
zamide, N-(4-(2-ethyl-4-(3-methylphenyl)-5-thiazolyl)-2-pyridinyl)-","Benzamide, N(4(2ethyl4(3methylphenyl)5thiazolyl)2pyridinyl)",N-(4-(2-ethyl-4-(3-methylphenyl)-1,N(4(2ethyl4(3methylphenyl)1,3-thia
zol-5-yl)pyridin-2,3thiazol5yl)pyridin2,T6150,SY-TAK-715,S2928}

> <pdid>
PD010510

> <targets>
{"p38 MAPK","Casein Kinase"}

> <classes>
{MAPK,Cell Cycle/DNA Damage,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{9952773}

$$$$
CCI_2022
  SciTegic11012413012D

 45 48  0  0  0  0            999 V2000
    7.7999   -3.0121    0.0000 C   0  0
    9.0950   -3.7689    0.0000 N   0  0
    9.0867   -5.2697    0.0000 C   0  0
   10.3832   -6.0242    0.0000 N   0  0
   10.3780   -7.5242    0.0000 C   0  0
    9.0764   -8.2697    0.0000 C   0  0
    7.7800   -7.5152    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    1.2784   -8.2511    0.0000 F   0  0
    3.8762   -8.2589    0.0000 F   0  0
    2.5751   -9.0048    0.0000 F   0  0
   10.3984   -3.0249    0.0000 S   0  0
   11.7015   -2.2818    0.0000 C   0  0
   10.4067   -1.5249    0.0000 O   0  0
   11.6935   -3.7816    0.0000 O   0  0
   18.0995   -6.0026    0.0000 O   0  0
   18.0999   -4.5026    0.0000 S   0  0
   19.3995   -3.7534    0.0000 O   0  0
   19.3986   -5.2532    0.0000 O   0  0
   16.8002   -3.7522    0.0000 C   0  0
   16.8002   -2.2522    0.0000 C   0  0
   15.5011   -1.5022    0.0000 C   0  0
   14.2021   -2.2522    0.0000 C   0  0
   14.2021   -3.7522    0.0000 C   0  0
   15.5012   -4.5022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
 36 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
M  END
> <name>
CCI_2022

> <id>
29523

> <plate>
HYCPK24639

> <well>
C10

> <supplier_cmpd_name>
PF-562271 (besylate)

> <ctcr_id>
2470

> <supplier_cmpd_id>
HY-10458

> <smiles>
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O.O[S](=O)(=O)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{939791-38-5,939791385,PF-00562271,PF00562271,"PF-562271 besylate","PF562271 besylate","PF-562271 (besylate)","PF562271 (besylate)","939791-38-5 (besylate)","939791385 (besylate)","PF 562271","PF-5622
71 benzenesulfonate","PF562271 benzenesulfonate",CHEMBL2430359,"PF-562271 (benzesulfonate salt)","PF562271 (benzesulfonate salt)",cc-23,cc23,UNII-FK2M84H8UI,UNIIFK2M84H8UI,FK2M84H8UI,"PF-562271 benzes
ulfonate","PF562271 benzesulfonate",SCHEMBL,T6177,S2672}

> <pdid>

> <targets>
{FAK,Pyk2}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{16118986}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 N   0  0
    6.2815   -1.5087    0.0000 C   0  0
    7.7400   -1.8590    0.0000 C   0  0
    8.7727   -0.7711    0.0000 C   0  0
    8.3468    0.6672    0.0000 C   0  0
    9.3795    1.7552    0.0000 O   0  0
    6.8883    1.0176    0.0000 C   0  0
    5.8557   -0.0704    0.0000 C   0  0
    4.3570   -0.0307    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16  7  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 23 17  1  0
M  END
> <name>
CCI_2022

> <id>
29524

> <plate>
HYCPK24643

> <well>
H21

> <supplier_cmpd_name>
Torkinib

> <ctcr_id>
1626

> <supplier_cmpd_id>
HY-10474

> <smiles>
CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14

> <pd_targets>
{DYRK1A,PI4KB,PIK3CA,PIK3CG,MTOR,ABL1,EGFR,EPHB4,MAP2K4,BRSK2,CSNK1A1L,CAMK1D,CLK2,EPHA3,FGR,FLT1,FLT3,IRAK4,KIT,MAP2K2,MLST8,RPTOR,MAP2K5,ANKK1,LCK,EPHA5,SIK2,PAK5,NLK,MYO3A,TNK2,BRD4,CSNK2A2,ERBB3,B
MPR1B,CDK8,AXL,BLK,MAP4K1,ABL2,PIM3,BRAF,EPHA6,MKNK1,ACVR2A,MAP3K3,PIK3C2B,MAP2K3,EIF2AK2,GAK,HIPK3,PLK4,BMP2K,HIPK2,STK35,MAP3K20,MAP3K7,PIP4K2C,MAP3K19,CSNK1G1,MAP4K4,MAP3K1,PRKCE,STK10,NTRK2,PLK2,C
DK19,MARK2,STK26,PDGFRA,PIM2,MERTK,PAK4,RPS6KA6,FGFR3,DAPK1,PIM1,STK17B,RET,LRRK2,CAMK2A,EPHA4,EPHA8,EPHB1,EPHB2,LTK,MAP2K1,CSNK1G2,FRK,HCK,LYN,PIK3CD,PLK3,EPHA2,TGFBR2,JAK3,CLK1,CSNK1D,DAPK3,FGFR2,MA
PKAP1,RICTOR,DDR1,ACVR2B,EPHB6,MAP4K2,STK16,ERBB2,TAOK1,PIK3CB,BTK,CDK4,MYO3B,CDK7,TNK1,DAPK2,AAK1,TNIK,MYLK,MAP3K9,AKT3,MKNK2,RIOK2,KDR,SIK3,CHEK2,JAK1,RIPK2,DMPK,STK33,FGFR4,FYN,PTK6,PHKG2,PRKACA,PR
KG2,RPS6KB1,RPS6KA4,FLT4,MINK1,RPS6KA1,PRKCH,CSF1R,CSK,CSNK1A1,GRK7,PAK2,STK32A,GRK1,JAK2,DYRK2,NTRK1,ACVR1B,ACVR1,PIK3C2G,IRAK3,TNNI3K,STK32B,RIPK4,CSNK2A1,HIPK1,STK3,MYLK3,PIP5K1C,SLK,BMPR2,BMX,ROS1
,BMPR1A,CSNK1G3,TTK,TEK,PAK6,RPS6KA3,TAOK2,RPS6KA5,PRKDC,COQ8B,PKNB,CDPK1,DSTYK,SRC,YES1,TYK2,FGFR1,EPHA1,CASK,ALK,BRSK1,CAMKK2,ULK3,IRAK1,TXK,TGFBR1,TESK1,LATS2,MELK,TAOK3,CLK4,HIPK4,SIK1,MAP3K2,COQ8
A,ULK2,PDGFRB,CSNK1E,MAPK14,DDR2,ACVRL1,NUAK2,DCLK3,PASK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Kinase,Transferase,Reader,"Protein Kinase",Bromodomain,"CMGC protein kinase group","Atypical protein kinase group","TK protein kinase group","STE 
protein kinase group","CAMK protein kinase group","CK1 protein kinase group","TKL protein kinase group","Other protein kinase group","AGC protein kinase group","CMGC protein kinase DYRK family","Atypi
cal protein kinase PIKK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Eph family","STE protein kinase STE7 family","CAMK protein kinase CA
MK1 family","CK1 protein kinase CK1 family","CMGC protein kinase CLK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","TKL pro
tein kinase IRAK family","TKL protein kinase RIPK family","STE protein kinase STE20 family","CMGC protein kinase MAPK family","Tyrosine protein kinase Ack family","Other protein kinase CK2 family","TK
L protein kinase STKR family","CMGC protein kinase CDK family","Tyrosine protein kinase Axl family","CAMK protein kinase PIM family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family
","STE protein kinase STE11 family","Other protein kinase PEK family","Other protein kinase NAK family","Other protein kinase PLK family","Other protein kinase NKF4 family","TKL protein kinase MLK fam
ily","AGC protein kinase PKC family","Tyrosine protein kinase Trk family","AGC protein kinase RSK family","Tyrosine protein kinase FGFR family","CAMK protein kinase DAPK family","Tyrosine protein kina
se Ret family","TKL protein kinase LRRK family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Alk family","Tyrosine protein kinase JakA family","Tyrosine protein kinase DDR family","Tyro
sine protein kinase Tec family","CAMK protein kinase MLCK family","AGC protein kinase AKT family","Atypical protein kinase RIO family","CAMK protein kinase RAD53 family","AGC protein kinase DMPK famil
y","CAMK protein kinase unique family","CAMK protein kinase PHk family","AGC protein kinase PKA family","AGC protein kinase PKG family","Tyrosine protein kinase Csk family","AGC protein kinase GRK fam
ily","AGC protein kinase YANK family","Tyrosine protein kinase Sev family","Other protein kinase TTK family","Tyrosine protein kinase Tie family","Atypical protein kinase ABC1 family","Other protein k
inase CAMKK family","Other protein kinase ULK family","TKL protein kinase LISK family","AGC protein kinase NDR family","CAMK protein kinase DCAMK1 family","CMGC protein kinase Dyrk1 subfamily","Atypic
al protein kinase FRAP subfamily","CAMK protein kinase BRSK subfamily","CK1 protein kinase CK1-a","CAMK protein kinase QIK subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase nmo subfa
mily","STE protein kinase NinaC subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase CDK8 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase MNK subfamily","TKL p
rotein kinase STKR Type 2 subfamily","STE protein kinase MEKK2","Other protein kinase PKR","CMGC protein kinase HIPK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase TAK1 subfamily","
STE protein kinase MSN subfamily","AGC protein kinase PKC eta subfamily","STE protein kinase SLK subfamily","Other protein kinase PLK2","CAMK protein kinase MARK subfamily","STE protein kinase YSK sub
family","AGC protein kinase RSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO2 subfamily","AGC protein kinase GEK subfamily","Tyrosine
 protein kinase SrcA","AGC protein kinase p70 subfamily","AGC protein kinase MSK subfamily","AGC protein kinase GRK subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase Dyrk2 subfamily"
,"TKL protein kinase STKR1","TKL protein kinase HH498 subfamily","STE protein kinase MST subfamily","CK1 protein kinase CK1-g","Atypical protein kinase ABC1-A subfamily","Other protein kinase Meta sub
family","TKL protein kinase TESK subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase NuaK subfamily","CAMK protein kinase PASK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases",Atypical,"Receptor kinases","STE
: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","Enzymatic bromodomain-containing proteins","AGC: Containin
g PKA",PKG,"PKC families","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","1-phosphatidylinositol 4-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family
","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TK: Tyrosine kinase","STE7 family","CAMK-like (CAMKL) family","Casein kinase 1 (CK1) family","CAMK1 family","CLK family","TKL: Tyrosi
ne kinase-like","STE20 family","Mitogen-activated protein kinases (MAP kinases)","Bromodomain kinase (BRDK) family","Other protein kinases","Cyclin-dependent kinase (CDK) family","PIM family","MAPK-Ac
tivated Protein Kinase (MAPKAPK) family","STE11 family","Phosphatidylinositol-4-phosphate 3-kinase family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase C 
(PKC) family","RSK family","Death-associated kinase (DAPK) family","CAMK2 family","Myosin Light Chain Kinase (MLCK) family","Akt (Protein kinase B","PKB) family","RIO family","DMPK family","CAMK-uniqu
e family","Phosphorylase kinase (PHK) family","Protein kinase A (PKA) family","Protein kinase G (PKG) family","G protein-coupled receptor kinases (GRKs)","YANK family","Type I PIP kinases (1-phosphati
dylinositol-4-phosphate 5-kinase family)","ABC1 family","CASK family","NDR family","DCAMKL family","Dyrk1 subfamily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases
 (RTKs)","BRSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Receptor interacting protein kinase (RIPK) family","QIK subfamily","PAKB subfamily","nmo subfamily","NinaC subfamily
","Casein kinase 2 (CK2) family","Receptor serine/threonine kinase (RSTK) family","CDK8 subfamily","KHS subfamily","RAF family","MKN subfamily","PEK family","Numb-associated kinase (NAK) family","HIPK
 subfamily","Polo-like kinase (PLK) family","NKF4 family","Mixed Lineage Kinase (MLK) family","STE20 subfamily","MSN subfamily","Eta subfamily","SLK subfamily","MARK subfamily","YSK subfamily","RSK su
bfamily","Leucine-rich repeat kinase (LRRK) family","NAK family","TAO subfamily","CDK4 subfamily","CDK7 subfamily","RIO2 subfamily","CHK1 subfamily","GEK subfamily","p70 subfamily","MSK subfamily","Op
sin/rhodopsin kinases","PAKA subfamily","Dyrk2 subfamily","MST subfamily","TTK family","Other PIKK family kinases","ABC1-B subfamily","Other-unique family","CAMKK family","Unc-51-like kinase (ULK) fam
ily","LIM domain kinase (LISK) family","MELK subfamily","p38 subfamily","NuaK subfamily","PASK subfamily","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIII RTKs: Ep
hrin receptor family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Type I receptor serine
/threonine kinases","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type II receptor serine/threonine kinases","Other PEK family kinases","MLK subfamily","TAK1 subfamily","Type VII RTK
s: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Janus kinase (
JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","Csk family","HH498 subfamily","Type XVII RTKs: ROS receptors","Type XII RTKs: TIE family of angiopoietin receptors","Meta su
bfamily","TESK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Gene expression (Transcription)","Signal Transduction","Developmental Biology","Immune System","Vesicle-mediated transport","Cellular responses to external stimuli","
Programmed Cell Death",Hemostasis,"Neuronal System","Extracellular matrix organization","Metabolism of RNA","Muscle contraction","Cell-Cell communication","Circadian Clock",Mitotic,"Metabolism of lipi
ds","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR","Nervous system development","Innate I
mmune System","Signaling by Receptor Tyrosine Kinases","Signaling by WNT","Intracellular signaling by second messengers","Signaling by TGFB family members","Signaling by NODAL","Cytokine Signaling in 
Immune system","Membrane Trafficking","Cellular responses to stress",Apoptosis,"Cell surface interactions at the vascular wall","Transmission across Chemical Synapses","Signaling by Non-Receptor Tyros
ine Kinases","Non-integrin membrane-ECM interactions","Signaling by Rho GTPases","rRNA processing","Cardiac conduction","Metabolism of carbohydrates","MAPK family signaling cascades","MTOR signalling"
,"Signaling by Hippo","Signaling by Hedgehog","Cell junction organization","Mitotic G1 phase and G1/S transition","Phospholipid metabolism","Signaling by FGFR in disease","Generic Transcription Pathwa
y","Leishmania infection","GPCR downstream signalling","Axon guidance","Toll-like Receptor Cascades","Signaling by VEGF","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by NTR
Ks","HIV Infection","Beta-catenin independent WNT signaling","SARS-CoV Infections","PIP3 activates AKT signaling","Signaling by BMP","Signaling by NOTCH1 in Cancer","Signaling by FGFR","Regulation of 
signaling by NODAL","Signaling by Interleukins","Influenza Infection","trans-Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Cellular Senescence","Fcgamma receptor (FCGR) dependent phagocytos
is","Neutrophil degranulation","Regulation of lipid metabolism by PPARalpha","Apoptotic execution phase","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynaptic signal transmissio
n","Caspase activation via extrinsic apoptotic signalling pathway","FLT3 signaling in disease","Signaling by PTK6","Sphingolipid metabolism","Signaling by TGF-beta Receptor Complex in Cancer","M Phase
","Clathrin-mediated endocytosis","RHO GTPase Effectors","rRNA processing in the nucleus and cytosol","Interferon Signaling","Ion homeostasis","Glycogen metabolism","MAPK1/MAPK3 signaling","mTORC1-med
iated signalling","Oncogenic MAPK signaling","Signaling by WNT in cancer","Cytosolic sensors of pathogen-associated DNA","Hedgehog 'on' state","Fc epsilon receptor (FCERI) signaling","Cell-extracellul
ar matrix interactions","G0 and Early G1","PI Metabolism","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Parasite infection","G alpha (q) signalling events","EPH-Ephrin signalin
g","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Toll Like Receptor 2 (TLR2) Cascade","Drug
 resistance of KIT mutants","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Signaling by ROBO receptors","Ca2+ pathway","Potential therapeutics for SARS","Negative regulation of the PI
3K/AKT network","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","VEGFA-VEGFR2 Pathway","Transcriptional regulation by RUNX1","Signaling by FGFR4","Interleukin-1 family signaling","NS1 Mediated 
Effects on Host Pathways","Golgi Associated Vesicle Biogenesis","G2/M Transition","Toll Like Receptor 4 (TLR4) Cascade","Oxidative Stress Induced Senescence","Role of phospholipids in phagocytosis","P
PARA activates gene expression","Apoptotic cleavage of cellular proteins","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Signaling by FGFR3 in disease","Cas
pase activation via Dependence Receptors in the absence of ligand","Signaling by FLT3 ITD and TKD mutants","RET signaling","PTK6 promotes HIF1A stabilization","Sphingolipid de novo biosynthesis","PTEN
 Regulation",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer","Interleukin-2 family signaling","Signaling by FGFR2 in disease","Semaphorin interactions","Mito
tic Metaphase and Anaphase","G1 Phase","HIV Life Cycle","Cargo recognition for clathrin-mediated endocytosis","RHO GTPases activate PAKs","Major pathway of rRNA processing in the nucleolus and cytosol
","Antiviral mechanism by IFN-stimulated genes","Glycogen breakdown (glycogenolysis)","RAF/MAP kinase cascade","L1CAM interactions","G alpha (z) signalling events","Transcriptional Regulation by VENTX
","Signaling by RAS mutants","Signaling by AMER1 mutants","G alpha (i) signalling events","STING mediated induction of host immune responses","Interferon alpha/beta signaling","FCERI mediated Ca+2 mob
ilization","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Synthesis of PIPs at the Golgi membrane","FGFR1 mutant receptor activation","Synthesis of PIPs at the p
lasma membrane","Regulation of TP53 Activity","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","EPHB-mediated forward signaling","MyD88 cascade initiated on plasma membrane
","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Toll Like 
Receptor TLR6:TLR2 Cascade","Dasatinib-resistant KIT mutants","Signalling to ERKs","Signalling to ERK5","The role of Nef in HIV-1 replication and disease pathogenesis","Activation of RAC1",PI5P,"PP2A 
and IER3 Regulate PI3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Role of ABL in ROBO-SLIT signaling",
"Negative regulation of FGFR4 signaling","Interleukin-1 signaling","Inhibition of PKR","Centrosome maturation","MyD88-independent TLR4 cascade","Activation of TRKA receptors","Imatinib-resistant PDGFR
 mutants","Post NMDA receptor activation events","Signaling by FGFR3 point mutants in cancer","STAT5 activation downstream of FLT3 ITD mutants","Regulation of PTEN stability and activity","Interleukin
 receptor SHC signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Interleukin-15 signaling","FGFR2 mutant receptor activation","Sema4D in semaphorin signaling","Mitotic Anaphase","Cyclin D a
ssociated events in G1","Late Phase of HIV Life Cycle","VEGFR2 mediated cell proliferation","ISG15 antiviral mechanism","Downstream signaling of activated FGFR4","RAS processing","Recycling pathway of
 L1","Signaling downstream of RAS mutants","Truncations of AMER1 destabilize the destruction complex","Visual phototransduction","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","IR
F3-mediated induction of type I IFN","Regulation of IFNA signaling","Assembly and cell surface presentation of NMDA receptors","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Express
ion and Degradation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","MAP kinase activation","FCGR3A-mediated IL10 synthesis","PI3K Cascade","MyD88:MAL(TIRAP) cascade initiated on pla
sma membrane","Prolonged ERK activation events","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","
Spry regulation of FGF signaling","Loss of proteins required for interphase microtubule organization from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Ac
etylation","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FGFR3 mutant receptor a
ctivation","Nef and signal transduction","Activated point mutants of FGFR2","Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids","Transcription of the HIV genome"
,"FRS-mediated FGFR4 signaling","The phototransduction cascade","Signalling to RAS","Signaling by activated point mutants of FGFR1","Activation of AMPK downstream of NMDARs","Regulation of TP53 Degrad
ation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Frs2-mediated activation","Nef Mediated CD4 Down-regulation","ARMS-mediated activation","activated TAK1 m
ediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","PI5P Regulates TP53 Acetylation","RSK activation","Signaling by acti
vated point mutants of FGFR3","Ras activation upon Ca2+ influx through NMDA receptor","HIV Transcription Elongation","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and r
egulation of the phototransduction cascade","p38MAPK events","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Activation of the AP-1 family of transcription factors","Formatio
n of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{MTOR,PASK}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{PP242,1092351-67-1,1092351671,TORKinib,PP-242,"PP 242","Torkinib (PP242)","2-(4-amino-1-isopropyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-1H-indol-5-ol","2(4amino1isopropyl1Hpyrazolo(3,4d)pyrimidin3yl)1Hin
dol5ol",UNII-H5669VNZ7V,UNIIH5669VNZ7V,H5669VNZ7V,CHEBI:90679,2-(4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo(3,2(4Amino1(Propan2Yl)1hPyrazolo(3,4-D)pyrimidin-3-Yl)-1h-Indol-5-O,4D)pyrimidin3Yl)1hIndol5O,T2414
,S2218,Torkinib}

> <pdid>
PD010820

> <targets>
{mTOR,Autophagy,Apoptosis,Mitophagy}

> <classes>
{PI3K/Akt/mTOR,Apoptosis,Autophagy}

> <pubchem_cids>
{135565635}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    6.4888   -0.7587    0.0000 C   0  0
    7.7890   -1.5067    0.0000 C   0  0
    9.0868   -0.7546    0.0000 C   0  0
   10.3870   -1.5026    0.0000 C   0  0
   11.6872   -0.7528    0.0000 O   0  0
   12.9870   -1.5031    0.0000 C   0  0
   14.2871   -0.7533    0.0000 C   0  0
   15.5870   -1.5035    0.0000 C   0  0
   16.8871   -0.7538    0.0000 S   0  0
   18.1863   -1.5036    0.0000 O   0  0
   16.8874    0.7462    0.0000 O   0  0
   18.1862   -0.0038    0.0000 C   0  0
   10.3894   -3.0026    0.0000 C   0  0
    9.0915   -3.7546    0.0000 C   0  0
    9.0939   -5.2546    0.0000 C   0  0
    7.7912   -3.0067    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0  2  0  0  0
   -3.1845    2.6395    0.0000 C   0  0
   -2.1785    3.7532    0.0000 C   0  0
   -2.6388    5.1808    0.0000 O   0  0
   -0.7119    3.4384    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 27  1  0
 35 36  2  0
 36 24  1  0
 21 37  2  0
 37 17  1  0
M  END
> <name>
CCI_2022

> <id>
29525

> <plate>
HYCPK24640

> <well>
A5

> <supplier_cmpd_name>
Fasiglifam

> <ctcr_id>
16078

> <supplier_cmpd_id>
HY-10480

> <smiles>
Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4[C@H](CC(=O)O)COc4c3)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TAK-875,HY-10480,Fasiglifam,Fasiglifam}

> <pdid>
PD012943

> <targets>
{GPR40}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
   16.6494   -2.6202    0.0000 Cl  0  0
   14.1494   -2.6202    0.0000 Cl  0  0
    5.1933   -1.5062    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0  2  0  0  0
    7.7521   -9.0106    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0  1  0  0  0
    9.0866   -5.2610    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.2392   -7.2197    0.0000 C   0  0
   10.2301   -8.3459    0.0000 C   0  0
   11.7008   -8.0508    0.0000 C   0  0
   12.1806   -6.6296    0.0000 C   0  0
   11.1897   -5.5035    0.0000 C   0  0
   11.6696   -4.0823    0.0000 O   0  0
    9.7190   -5.7985    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 26 24  1  6
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
 34 35  1  0
 35 36  1  0
 36 26  1  0
M  END
> <name>
CCI_2022

> <id>
29526

> <plate>
HYCPK24637

> <well>
C6

> <supplier_cmpd_name>
JDTic (dihydrochloride)

> <ctcr_id>
14648

> <supplier_cmpd_id>
HY-10487

> <smiles>
Cl.Cl.CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10487,"JDTic (dihydrochloride)","JDTic (dihydrochloride)"}

> <pdid>
PD049774

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 N   0  3
    7.7905    3.0072    0.0000 O   0  5
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 C   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  2  0
 20  6  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  14   1  15  -1
M  END
> <name>
CCI_2022

> <id>
29527

> <plate>
HYCPK24638

> <well>
H18

> <supplier_cmpd_name>
Dinaciclib

> <ctcr_id>
6449

> <supplier_cmpd_id>
HY-10492

> <smiles>
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N4CCCCC4CCO

> <pd_targets>
{CCND1,CDK4,CCNA2,CDK2,CDK1,CDK5,BRD4,CCNT1,CDK9,BRDT,CDK5R1,CCNH,CDK7,MNAT1,CCNB1,CCNE1,HSF1,CDK6,TAOK1,GSK3A,GSK3B,DYRK1B,CLK4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Kinase,Reader,"Protein Kinase",Bromodomain,"CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","C
MGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase group","STE protein kinase STE20 family","CMGC protein kinase GSK famil
y","CMGC protein kinase DYRK family","CMGC protein kinase CLK family","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Bromodomain-containing proteins","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Enzymatic bromodomain-containin
g proteins","Non-enzymatic BRD containing proteins","Cyclin-dependent kinase (CDK) family","Bromodomain kinase (BRDK) family","CDK1 subfamily","CDK5 subfamily","CDK9 subfamily","CDK4 subfamily","STE: 
Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CL
K family","TAO subfamily","GSK subfamily","CDK7 subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Cellular responses to external stimuli",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Cellular responses to stress","Regulati
on of mitotic cell cycle","Generic Transcription Pathway","SARS-CoV Infections","HIV Infection","Mitotic G1 phase and G1/S transition","Cellular response to heat stress","APC/C-mediated degradation of
 cell cycle proteins","Transcriptional Regulation by TP53","Potential therapeutics for SARS","HIV Life Cycle","G1 Phase","HSF1-dependent transactivation","Activation of APC/C and APC/C:Cdc20 mediated 
degradation of mitotic proteins","Regulation of TP53 Activity","Late Phase of HIV Life Cycle","Cyclin D associated events in G1","Attenuation phase","APC/C:Cdc20 mediated degradation of mitotic protei
ns","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Expression and Degradation","Transcription of the HIV genome","APC:Cdc20 mediated degradation of cell cycle proteins prior
 to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV
-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat","M Phase","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","Mitotic Anaphase","SARS-CoV-1 Genome Replication and Tran
scription","Separation of Sister Chromatids","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CDK1,CDK2,CDK5,CDK9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"SCH 727965",Kinome_3849,Kinome3849,Kinome-3849,"Kinome 3849",CHEMBL2006674,SCHEMBL15637863,HMS3656B06,HMS3672I09,BCP03473,AKOS026750260,NCGC00387827-02,NCGC0038782702,AK547961,LS-14909,LS14909,T1912
,S2768,Dinaciclib,"Dinaciclib (SCH727965)"}

> <pdid>
PD003528

> <targets>
{CDK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{16048554}

$$$$
CCI_2022
  SciTegic11012413012D

 54 58  0  0  1  0            999 V2000
   11.5079    4.8055    0.0000 C   0  0
   10.0156    4.6534    0.0000 C   0  0
    9.1382    5.8700    0.0000 C   0  0
    9.4010    3.2871    0.0000 C   0  0
    7.9333    2.9777    0.0000 N   0  0
    7.7928    1.4971    0.0000 C   0  0
    6.4933    0.7463    0.0000 C   0  0
    6.4928   -0.7545    0.0000 N   0  0
    7.7919   -1.5045    0.0000 C   0  0
    5.1933   -1.5053    0.0000 C   0  0
    3.8943   -0.7553    0.0000 O   0  0
    5.1929   -3.0062    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8929   -5.2578    0.0000 C   0  0
    5.1919   -6.0078    0.0000 O   0  0
    2.5934   -6.0086    0.0000 N   0  0
    2.5929   -7.5095    0.0000 C   0  0  2  0  0  0
    1.2934   -8.2603    0.0000 C   0  0
    1.2929   -9.7611    0.0000 C   0  0
   -0.0066  -10.5119    0.0000 C   0  0  2  0  0  0
   -1.3079   -9.7642    0.0000 C   0  0
   -1.3120   -8.2634    0.0000 C   0  0
   -2.6115   -7.5141    0.0000 C   0  0
   -2.6125   -6.0141    0.0000 C   0  0
   -1.3139   -5.2633    0.0000 C   0  0
   -0.0144   -6.0124    0.0000 C   0  0
   -0.0134   -7.5124    0.0000 C   0  0
   -0.0071  -12.0128    0.0000 N   0  0
   -1.3066  -12.7636    0.0000 C   0  0
   -2.6056  -12.0136    0.0000 O   0  0
   -1.3071  -14.2644    0.0000 O   0  0
   -2.6066  -15.0153    0.0000 C   0  0
   -2.6071  -16.5161    0.0000 C   0  0
   -3.8191  -17.3780    0.0000 C   0  0
   -3.3531  -18.8038    0.0000 N   0  0
   -1.8531  -18.8012    0.0000 C   0  0
   -1.3920  -17.3738    0.0000 S   0  0
    3.8911   -8.2626    0.0000 C   0  0
    3.8890   -9.7634    0.0000 C   0  0
    5.1854  -10.5180    0.0000 C   0  0
    5.1802  -12.0180    0.0000 C   0  0
    3.8786  -12.7635    0.0000 C   0  0
    2.5821  -12.0090    0.0000 C   0  0
    2.5873  -10.5090    0.0000 C   0  0
    9.1431    0.8737    0.0000 C   0  0
   10.1488    1.9867    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 41  1  0
 25 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
  6 53  2  0
 53 54  1  0
 54  4  1  0
M  END
> <name>
CCI_2022

> <id>
29528

> <plate>
HYCPK24646

> <well>
C8

> <supplier_cmpd_name>
Cobicistat

> <ctcr_id>
7265

> <supplier_cmpd_id>
HY-10493

> <smiles>
CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5)cs1

> <pd_targets>
{CYP3A4,CYP2D6,CYP3A43,CYP3A5,CYP3A7}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Cy
tochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{CYP3A4,CYP3A43,CYP3A5,CYP3A7}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Cobicistat,1004316-88-4,1004316884,"Cobicistat (GS-9350)","Cobicistat (GS9350)",GS-9350,GS9350,"GS 9350",UNII-LW2E03M5PG,UNIILW2E03M5PG,"Cobicistat,GS-9350","Cobicistat,GS9350",CHEBI:72291,LW2E03M5PG
,Tybost,"Cobicistat (USAN:INN)",cobicistatum,"Tybost (TN)","Cobicistat; GS-9350","Cobicistat; GS9350","Cobicistat (JAN/USAN/INN)",GTPL7535,SCHEMBL,S2900}

> <pdid>
PD009147

> <targets>
{P450 (e.g. CYP17),Cytochrome P450,HIV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{25151504}

$$$$
CCI_2022
  SciTegic11012413012D

 40 46  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 O   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.9240   -8.3737    0.0000 C   0  0
    3.0387   -9.3774    0.0000 S   0  0
    4.3378   -8.6275    0.0000 C   0  0
    4.0260   -7.1602    0.0000 N   0  0
    5.7088   -9.2379    0.0000 C   0  0
    5.9756  -10.7089    0.0000 C   0  0
    7.3879  -11.2142    0.0000 C   0  0
    8.5317  -10.2438    0.0000 N   0  0
    8.2631   -8.7680    0.0000 C   0  0
    6.8508   -8.2627    0.0000 C   0  0
    9.9447  -10.7493    0.0000 C   0  0
   10.2157  -12.2247    0.0000 C   0  0
    9.3009  -13.4124    0.0000 S   0  0
   10.1484  -14.6500    0.0000 C   0  0
   11.5874  -14.2264    0.0000 C   0  0
   11.6288  -12.7278    0.0000 C   0  0
   12.7711  -11.7555    0.0000 N   0  0
   12.5002  -10.2801    0.0000 C   0  0
   11.0870   -9.7771    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12  4  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
  2 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 21  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 33  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 32  1  0
M  END
> <name>
CCI_2022

> <id>
29529

> <plate>
HYCPK24643

> <well>
G4

> <supplier_cmpd_name>
SC75741

> <ctcr_id>
12323

> <supplier_cmpd_id>
HY-10496

> <smiles>
O=C(NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=CC=C1)C1=CSC(=N1)C1CCN(CC1)C1=C2SC=CC2=NC=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SC75741,913822-46-5,913822465,SC-75741,CHEMBL393574,SCHEMBL2136321,C29H23N7O2S2,HMS3653M06,BCP28754,EX-A1826,EXA1826,2710AH,s7273,ZINC28824700,CCG-270076,CCG270076,SB19538,NCGC00386335-01,NCGC0038633
501,AK685777,AS-74877,AS74877,SW220215-1,SW2202151,"SC-75741; SC 75741","SC75741; SC 75741",A14278,T6661}

> <pdid>
PD010370

> <targets>
{NF-¦ÊB,Influenza Virus,NF-ºB}

> <classes>
{Immunology/Inflammation,Anti-infection,NF-ºB}

> <pubchem_cids>
{23661638}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    2.5855    3.0016    0.0000 C   0  0
    2.5912    1.5016    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0041    7.5017    0.0000 N   0  0
    1.2955    8.2523    0.0000 C   0  0
    2.5945    7.5021    0.0000 O   0  0
    1.2962    9.7532    0.0000 N   0  0
    2.5959   10.5038    0.0000 C   0  0
    2.5966   12.0038    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6051    5.9945    0.0000 O   0  0
   -3.9019    5.2406    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 N   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 13  1  0
  4 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29530

> <plate>
HYCPK24642

> <well>
L9

> <supplier_cmpd_name>
Lexibulin

> <ctcr_id>
5292

> <supplier_cmpd_id>
HY-10498

> <smiles>
CCCC(Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3

> <pd_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SCHEMBL6112521,HMS3655N08,BCP02278,AKOS026750347,NCGC00389386-01,NCGC0038938601,AK474124,T2090,S2195,Lexibulin,"CYT997 (Lexibulin)"}

> <pdid>
PD010832

> <targets>
{"Microtubule Associated"}

> <classes>
{}

> <pubchem_cids>
{56675648}

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
   16.7836   -6.3801    0.0000 Cl  0  0
   -0.0049   -7.5064    0.0000 C   0  0
   -0.0044   -6.0064    0.0000 C   0  0
    1.2951   -5.2556    0.0000 O   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
   10.3849  -10.5127    0.0000 N   0  0
   11.6836   -9.7604    0.0000 C   0  0
   12.9849  -10.5082    0.0000 C   0  0
   14.2829   -9.7564    0.0000 Cl  0  0
   10.3906  -12.0135    0.0000 C   0  0
   11.6927  -12.7598    0.0000 C   0  0
   11.6983  -14.2598    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
29531

> <plate>
HYCPK24638

> <well>
H16

> <supplier_cmpd_name>
Melflufen (hydrochloride)

> <ctcr_id>
14854

> <supplier_cmpd_id>
HY-105019A

> <smiles>
Cl.CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc2ccc(cc2)N(CCCl)CCCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Melphalan flufenamide (hydrochloride)",HY-105019A,"Melflufen (hydrochloride)","Melflufen (hydrochloride)"}

> <pdid>
PD151396

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
   -0.1222   -1.1625    0.0000 C   0  0
    0.6654   -2.4391    0.0000 N   0  0
    0.1040   -3.8300    0.0000 C   0  0
    1.2534   -4.7938    0.0000 N   0  0
    2.5252   -3.9985    0.0000 C   0  0
    2.1477   -2.5600    0.0000 C   0  0
    3.1121   -1.4100    0.0000 C   0  0  1  0  0  0
    4.5893   -1.6705    0.0000 N   0  0
    2.5992    0.0005    0.0000 C   0  0
    3.8985    0.7500    0.0000 C   0  0
    3.8989    2.2500    0.0000 C   0  0
    2.6001    3.0005    0.0000 C   0  0
    2.6006    4.5005    0.0000 Cl  0  0
    1.3009    2.2509    0.0000 C   0  0
    1.3004    0.7509    0.0000 C   0  0
    1.6341   -1.1494    0.0000 C   0  0
    1.1211    0.2601    0.0000 C   0  0
   -0.3561    0.5206    0.0000 C   0  0
   -1.3203   -0.6285    0.0000 C   0  0
   -2.7975   -0.3680    0.0000 N   0  0
   -3.3106    1.0415    0.0000 C   0  0
   -3.7617   -1.5171    0.0000 C   0  0
   -5.2389   -1.2566    0.0000 O   0  0
   -3.2487   -2.9266    0.0000 C   0  0
   -1.7714   -3.1871    0.0000 C   0  0
   -1.2582   -4.5973    0.0000 C   0  0
   -2.2205   -5.7480    0.0000 C   0  0
   -1.7052   -7.1568    0.0000 C   0  0
   -0.2276   -7.4149    0.0000 C   0  0
    0.7348   -6.2643    0.0000 C   0  0
    2.2124   -6.5224    0.0000 Cl  0  0
    0.2195   -4.8556    0.0000 C   0  0
   -0.8073   -2.0380    0.0000 C   0  0
    0.6699   -2.2985    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  7 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 26  1  0
 25 33  1  0
 33 19  1  0
 33 34  2  0
 34 16  1  0
M  END
> <name>
CCI_2022

> <id>
29532

> <plate>
HYCPK24634

> <well>
M5

> <supplier_cmpd_name>
Tipifarnib

> <ctcr_id>
7460

> <supplier_cmpd_id>
HY-10502

> <smiles>
Cn1cncc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3

> <pd_targets>
{FNTB,FNTA,PGGT1B,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transferase,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine-derivative receptor (fam
ily A GPCR)","Cytochrome P450 family 3A","Melatonin receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"2.5.1.58 Protein farnesyltransferase","Catalytic receptors","Cytochrome P450","Receptor guanylyl cyclase (RGC) family","CYP3 family","Nitric oxide (NO)-sensitive (soluble) guanylyl
 cyclase"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (i) signalling events","B
iosynthesis of DHA-derived SPMs","Visual phototransduction","Biosynthesis of maresins","The phototransduction cascade","Biosynthesis of maresin-like SPMs",Inactivation,"recovery and regulation of the 
phototransduction cascade"}

> <broad_targets>
{FNTA,FNTB}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{Tipifarnib,192185-72-1,192185721,Zarnestra,R115777,R-115777,"Tipifarnib (Zarnestra)",UNII-MAT637500A,UNIIMAT637500A,MAT637500A,R-11577,R11577,"R115777;IND 58359",JAN,"Tipifarnib (USAN/INN)","Tipifarn
ib (USAN:INN)",tipifarnibum,Tipifarneb,"CCRIS 9329",NSC-702818,NSC702818,"(R)-( )-R1157","(R)( )R1157",S1453,tipifarnib-P1,Tipifarnib}

> <pdid>
PD003387

> <targets>
{Ras,Farnesyltransferase}

> <classes>
{}

> <pubchem_cids>
{159324}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1970    1.5002    0.0000 C   0  0  1  0  0  0
   -6.4944    0.7475    0.0000 O   0  0
   -3.9844    2.3198    0.0000 C   0  0
   -4.4495    3.7459    0.0000 C   0  0
   -5.9495    3.7442    0.0000 N   0  0
   -7.1620    4.6239    0.0000 C   0  0
   -8.3745    3.7409    0.0000 N   0  0
   -7.9094    2.3148    0.0000 C   0  0
   -6.4114    2.3171    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 14  5  1  0
 10 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 19  1  0
M  END
> <name>
CCI_2022

> <id>
29533

> <plate>
HYCPK24633

> <well>
N4

> <supplier_cmpd_name>
Orteronel

> <ctcr_id>
15973

> <supplier_cmpd_id>
HY-10505

> <smiles>
CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(O)CCn4cncc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TAK-700,HY-10505,Orteronel,Orteronel}

> <pdid>
PD011096

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 68 74  0  0  1  0            999 V2000
   -7.7381    3.1418    0.0000 C   0  0
   -6.5452    4.0512    0.0000 O   0  0
   -5.1574    3.4712    0.0000 C   0  0  1  0  0  0
   -5.1574    2.1796    0.0000 C   0  0
   -6.3414    1.3813    0.0000 C   0  0
   -6.3145   -3.8031    0.0000 O   0  0
   -4.2246   -3.5609    0.0000 C   0  0  1  0  0  0
   -5.5188   -2.8025    0.0000 C   0  0
   -4.7449   -2.3141    0.0000 O   0  0
   -3.6865   -1.4172    0.0000 C   0  0
   -3.6865    0.0090    0.0000 C   0  0
   -4.9833    0.7628    0.0000 C   0  0
   -2.3948    0.7445    0.0000 C   0  0
   -2.3834    2.2444    0.0000 O   0  0
   -1.1481    0.0090    0.0000 C   0  0
    0.1166    0.7445    0.0000 C   0  0
    0.1213    2.2445    0.0000 O   0  0
    1.3634    0.0090    0.0000 C   0  0
    1.3634   -1.4172    0.0000 C   0  0
    2.5115   -1.9105    0.0000 O   0  0
    2.5115   -3.5609    0.0000 C   0  0
    3.6954   -4.2964    0.0000 C   0  0
    3.6237   -5.6866    0.0000 C   0  0
    2.4128   -6.4042    0.0000 C   0  0
    1.2468   -5.6418    0.0000 C   0  0
   -0.0771   -6.3470    0.0000 O   0  0
    1.2647   -4.2426    0.0000 C   0  0
    0.1166   -3.6506    0.0000 N   0  0
    0.1166   -2.1168    0.0000 C   0  0
   -1.1481   -1.4172    0.0000 C   0  0
   -2.3948   -2.1168    0.0000 C   0  0
   -2.7088   -3.5609    0.0000 C   0  0
   -1.7675   -4.7288    0.0000 O   0  0
    4.9080   -6.4630    0.0000 N   0  0
    4.8495   -7.9634    0.0000 C   0  0
    6.1181   -8.7639    0.0000 C   0  0
    7.4456   -8.0656    0.0000 N   0  0
    8.7165   -8.8639    0.0000 C   0  0
   10.0437   -8.1632    0.0000 C   0  0
   11.3139   -8.9611    0.0000 C   0  0
   10.1001   -6.6643    0.0000 C   0  0
    7.5046   -6.5667    0.0000 C   0  0
    6.2360   -5.7662    0.0000 C   0  0
    2.6370    0.7624    0.0000 N   0  0
    2.6370    2.1796    0.0000 C   0  0
    1.3305    2.9165    0.0000 O   0  0
    3.8389    2.9061    0.0000 C   0  0
    3.8389    4.2874    0.0000 C   0  0
    2.6819    4.9870    0.0000 C   0  0
    2.6819    6.1889    0.0000 C   0  0
    1.6145    6.6823    0.0000 C   0  0  2  0  0  0
    1.5915    8.1821    0.0000 C   0  0
    0.4485    6.0992    0.0000 C   0  0  2  0  0  0
    0.4661    4.5993    0.0000 O   0  0
   -0.7893    6.6823    0.0000 C   0  0  1  0  0  0
   -0.8955    8.1785    0.0000 C   0  0
   -1.8118    6.0095    0.0000 C   0  0  1  0  0  0
   -1.6987    4.5138    0.0000 O   0  0
   -2.9240    6.5208    0.0000 C   0  0  1  0  0  0
   -3.0106    8.0183    0.0000 C   0  0
   -4.0452    5.8391    0.0000 C   0  0  2  0  0  0
   -5.3344    6.6105    0.0000 O   0  0
   -5.3112    8.1112    0.0000 C   0  0
   -6.5980    8.8820    0.0000 O   0  0
   -4.0005    8.8406    0.0000 C   0  0
   -4.0452    4.4040    0.0000 C   0  0  2  0  0  0
   -2.6858    3.7699    0.0000 C   0  0
    5.1454    2.1692    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 21  1  0
 27 28  1  0
 28 29  2  3
 29 19  1  0
 29 30  1  0
 30 15  1  0
 30 31  2  0
 31 10  1  0
 31 32  1  0
 32  7  1  0
 32 33  2  0
 23 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 43 34  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 55 56  1  6
 55 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  6
 59 61  1  0
 61 62  1  1
 62 63  1  0
 63 64  2  0
 63 65  1  0
 61 66  1  0
 66  3  1  0
 66 67  1  6
 47 68  1  0
M  END
> <name>
CCI_2022

> <id>
29534

> <plate>
HYCPK24645

> <well>
O11

> <supplier_cmpd_name>
Rifalazil

> <ctcr_id>
15847

> <supplier_cmpd_id>
HY-105099

> <smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5Oc6cc(cc(O)c6N=C5c4c3C2=O)N7CCN(CC(C)C)CC7)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KRM-1648,ABI-1648,HY-105099,Rifalazil,Rifalazil}

> <pdid>
PD040830

> <targets>
{Bacterial,DNA/RNA Synthesis}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 I   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -3.9039    3.7478    0.0000 C   0  0
   -3.9049    5.2478    0.0000 C   0  0
   -2.6064    5.9986    0.0000 C   0  0
   -1.3068    5.2495    0.0000 C   0  0
   -0.0060    5.9981    0.0000 N   0  0
    1.2932    5.2467    0.0000 C   0  0
    1.2915    3.7467    0.0000 O   0  0
    2.5940    5.9953    0.0000 N   0  0
    3.9458    5.3752    0.0000 C   0  0
    4.9487    6.4905    0.0000 C   0  0
    4.1979    7.7891    0.0000 C   0  0
    2.7309    7.4763    0.0000 C   0  0
   -1.3058    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 O   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.1283  -10.6088    0.0000 S   0  0
   -4.6648  -12.0354    0.0000 C   0  0
   -3.1648  -12.0354    0.0000 C   0  0
   -2.7012  -10.6088    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 11 20  2  0
 20  7  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
M  END
> <name>
CCI_2022

> <id>
29535

> <plate>
HYCPK24643

> <well>
F4

> <supplier_cmpd_name>
BX795

> <ctcr_id>
5248

> <supplier_cmpd_id>
HY-10514

> <smiles>
Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4

> <pd_targets>
{IKBKE,PDPK1,GSK3B,CHEK1,KDR,CDK2,TBK1,PRKACA,PRKACB,PRKACG,PRKAR1A,PRKAR1B,PRKAR2A,PRKAR2B,PDK1,CGAS,ULK1,ULK2}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Other protein kinase group","AGC protein kinase group","CMGC protein kinase group","CAMK protein kinase group","TK protein kinase group","Atypical protein 
kinase group","AGC protein kinase PDK1 subfamily","CMGC protein kinase GSK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other pro
tein kinase IKK family","Atypical protein kinase PDHK subfamily","Other protein kinase ULK family","CAMK protein kinase CHK1 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","CAMK: Calcium/calmodulin-dependent protein kinases",Atypical,"Cyclic GMP-AMP synthase","Other protein kinases","PDK1 family","Glycogen synthase kinase (GSK) family","CAMK-like (CAMKL) fam
ily","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family","PDHK family","IKK family","GSK subfamily","CHK1 subfamily","Receptor tyrosine kinases (RTKs)","CDK1 s
ubfamily","Unc-51-like kinase (ULK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,"DNA Repair","Signal Transduction",Metabolism,Autophagy,"Innate Immune System","RNA Polymerase II Transcription","Infectious disease","DNA Do
uble-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","The citric acid (TCA) cycle and respiratory electron transport",Macroautophagy,"Toll-like Receptor Cascades","Generic Transcription 
Pathway","SARS-CoV Infections","Homology Directed Repair","Signaling by VEGF","Pyruvate metabolism and Citric Acid (TCA) cycle","Cytosolic sensors of pathogen-associated DNA","Selective autophagy","To
ll Like Receptor 4 (TLR4) Cascade","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","VEGFA-VEGFR2 Pathway","Pyr
uvate metabolism","STING mediated induction of host immune responses",Mitophagy,"MyD88-independent TLR4 cascade","Regulation of TP53 Activity","SARS-CoV-1 Genome Replication and Transcription","HDR th
rough Homologous Recombination (HRR)","VEGFR2 mediated cell proliferation","Regulation of pyruvate dehydrogenase (PDH) complex","Receptor Mediated Mitophagy","TRIF(TICAM1)-mediated TLR4 signaling","Re
gulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Homologous DNA Pairing and Strand Exchange","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Regulation of T
P53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CDK2,CHEK1,GSK3B,KDR,PDK1,PDPK1}

> <broad_moa>
{"IKK inhibitor"}

> <synonyms>
{702675-74-9,702675749,BX795,BX-795,"BX 795",C23H26IN7O2S,BX7,"BX-795 hydrochloride","BX795 hydrochloride",cc-617,cc617,MLS006011190,CHEMBL577784,GTPL8006,SCHEMBL3865995,BDBM17051,CHEBI:91439,AOB2187,
DTXSID50435186,EX-A262,EXA262,SYN1026,BCPP000310,HMS3244G15,HMS3244G16,HMS3244H15,HMS3651A07,HM,T1830,SY-BX795}

> <pdid>
PD011033

> <targets>
{PDK1 TBK1,PDK1/TBK1,Autophagy,IKK,PDK-1}

> <classes>
{Autophagy,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{10077147}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
   -0.6776   -9.3422    0.0000 C   0  0
    0.3320  -10.4528    0.0000 C   0  0
   -0.1241  -11.8826    0.0000 C   0  0
   -1.5898  -12.2019    0.0000 O   0  0
    0.8848  -12.9926    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  2  0
 16 17  1  0
 16 18  1  0
 18  2  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
CCI_2022

> <id>
29536

> <plate>
HYCPK24639

> <well>
D7

> <supplier_cmpd_name>
Orantinib

> <ctcr_id>
6269

> <supplier_cmpd_id>
HY-10517

> <smiles>
Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1CCC(O)=O

> <pd_targets>
{FGFR1,PDGFRB,AURKB,KDR,FLT1,EGFR,AURKC,ZAP70,PDGFRA,FGFR2,FGFR3,FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","T
yrosine protein kinase VEGFR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Syk family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)
","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I
 RTKs: ErbB (epidermal growth factor) receptor family","Syk family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers",Mitotic,"S
ignaling by Receptor Tyrosine Kinases","Signaling by GPCR","Adaptive Immune System","Signaling by FGFR in disease","PIP3 activates AKT signaling","M Phase","Signaling by VEGF","GPCR downstream signall
ing","TCR signaling","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","G alpha 
(q) signalling events","Generation of second messenger molecules","FGFR1 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","VEGFR2 mediated cell prolifera
tion","VEGF binds to VEGFR leading to receptor dimerization","Gastrin-CREB signalling pathway via PKC and MAPK","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","EGFR 
Transactivation by Gastrin"}

> <broad_targets>
{AURKA,AURKB,EGFR,FGFR1,FGFR2,KDR,PDGFRA,PDGFRB}

> <broad_moa>
{"FGFR inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{252916-29-3,252916293,210644-62-5,210644625,"3-(4-(2-Carboxyethyl)-3,5-dimethylpyrrol-2-methylidenyl)-2-indolinone","3(4(2Carboxyethyl)3,5dimethylpyrrol2methylidenyl)2indolinone",Kinome_2849,Kinome28
49,Kinome-2849,"Kinome 2849",CHEMBL2007064,CHEBI:91088,HMS3244A17,HMS3244A18,HMS3244B17,HMS3654J12,BCP01984,NCGC00241113-01,NCGC0024111301,AK109508,NCI60_036760,NCI60036760,NCI60-036760,"NCI60 036760"
,T6184,S1470,Orantinib,TSU-68,"TSU-68 (SU6668, Orantinib)"}

> <pdid>
PD011179

> <targets>
{VEGFR-PDGFR,VEGFR,FGFR,PDGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{206042}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    5.0536   -5.7466    0.0000 (Z) 0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
   -0.6776   -9.3422    0.0000 C   0  0
    0.3320  -10.4528    0.0000 C   0  0
   -0.1241  -11.8826    0.0000 C   0  0
    0.8848  -12.9926    0.0000 O   0  0
   -1.5898  -12.2019    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  5 17  2  0
 17 18  1  0
 17 19  1  0
 19  3  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
A    1
(Z)
M  END
> <name>
CCI_2022

> <id>
29537

> <plate>
HYCPK24639

> <well>
M20

> <supplier_cmpd_name>
(Z)-Orantinib

> <ctcr_id>
16074

> <supplier_cmpd_id>
HY-10517A

> <smiles>
['(Z)'].Cc1[nH]c(\C=C\2/C(=O)Nc3ccccc23)c(C)c1CCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(Z)-SU6668,(Z)-TSU-68,HY-10517A,(Z)-Orantinib,(Z)-Orantinib}

> <pdid>
PD011179

> <targets>
{VEGFR-PDGFR,FGFR,PDGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.5753    2.9306    0.0000 N   0  0
   -0.5394    3.9343    0.0000 C   0  0
   -0.3826    5.4260    0.0000 O   0  0
   -1.8384    3.1842    0.0000 N   0  0
   -1.5266    1.7170    0.0000 C   0  0
   -2.5504    0.6208    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20  4  1  0
M  END
> <name>
CCI_2022

> <id>
29538

> <plate>
HYCPK24634

> <well>
I7

> <supplier_cmpd_name>
Fidarestat

> <ctcr_id>
14164

> <supplier_cmpd_id>
HY-105185

> <smiles>
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c3cc(F)ccc3O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SNK 860",HY-105185,Fidarestat,Fidarestat}

> <pdid>
PD013820

> <targets>
{Aldose Reductase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 48  0  0  0  0            999 V2000
    8.2119    0.2094    0.0000 C   0  0
    6.7546   -0.1458    0.0000 O   0  0
    5.7171    0.9385    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    1.7650    1.3138    0.0000 O   0  0
    0.7289    2.3984    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 O   0  0
    3.9195   -5.8781    0.0000 N   0  0
    4.5250   -7.2514    0.0000 C   0  0
    5.9701   -7.9890    0.0000 C   0  0
    6.8882   -6.9065    0.0000 C   0  0
    8.2770   -6.6375    0.0000 C   0  0
    8.9087   -7.9822    0.0000 C   0  0
    7.8920   -9.0692    0.0000 C   0  0
    6.4727   -8.3851    0.0000 C   0  0
    5.8348   -6.9827    0.0000 C   0  0
    6.8591   -5.9123    0.0000 C   0  0
    6.5169   -9.1910    0.0000 C   0  0
    3.6385   -8.4630    0.0000 C   0  0
    4.2432   -9.8357    0.0000 O   0  0
    2.1473   -8.3007    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 26 20  1  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 30  1  0
 37 38  1  0
 38 33  1  0
 35 39  1  0
 39 31  1  0
 30 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
29539

> <plate>
HYCPK24637

> <well>
K14

> <supplier_cmpd_name>
Meclinertant

> <ctcr_id>
14727

> <supplier_cmpd_id>
HY-105189

> <smiles>
COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(CC5C7)C6)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SR 48692",HY-105189,Meclinertant,Meclinertant}

> <pdid>
PD016831

> <targets>
{Neurotensin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 N   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2570    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 N   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 C   0  0
   -1.9057   -4.0811    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 18  5  1  0
 18 19  2  0
 19  2  1  0
M  END
> <name>
CCI_2022

> <id>
29540

> <plate>
HYCPK24643

> <well>
K11

> <supplier_cmpd_name>
BMS-345541

> <ctcr_id>
2441

> <supplier_cmpd_id>
HY-10519

> <smiles>
Cc1ccc2NC(=NCCN)c3ncc(C)n3c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{445430-58-0,445430580,BMS-345541,BMS345541,"BMS-345541 free base","BMS345541 free base","N1-(1,8-dimethylimidazo(1,2-a)quinoxalin-4-yl)ethane-1,2-diamine","N1(1,8dimethylimidazo(1,2a)quinoxalin4yl)et
hane1,2diamine",UNII-26SU0NEF5F,UNII26SU0NEF5F,"BMS-345541(free base)","BMS345541(free base)","BMS-345541 (free base)","BMS345541 (free base)","IKK Inhibitor III, BMS-345541","IKK Inhibitor III, BMS34
5541",26SU0NEF5F,1,2-Ethanediamine,2Ethanediamine,S8044}

> <pdid>

> <targets>
{I??B/IKK,I?B/IKK}

> <classes>
{NF-?B}

> <pubchem_cids>
{9813758}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 N   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2235   -6.6267    0.0000 C   0  0
    0.7553   -8.0517    0.0000 C   0  0
   -0.7130   -8.3588    0.0000 C   0  0
   -1.1812   -9.7838    0.0000 F   0  0
   -1.7130   -7.2408    0.0000 C   0  0
   -1.2448   -5.8157    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  9 18  1  0
 18  2  1  0
 18  6  2  0
M  END
> <name>
CCI_2022

> <id>
29541

> <plate>
HYCPK24644

> <well>
L21

> <supplier_cmpd_name>
CGP 57380

> <ctcr_id>
1280

> <supplier_cmpd_id>
HY-10520

> <smiles>
Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12

> <pd_targets>
{BRSK2,MKNK2,MKNK1,AURKB,SGK1,LCK,CSNK1D,EIF2AK2,DYRK3,MTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","Other protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","CMGC protein kinase group","At
ypical protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase MAPKAPK family","Other protein kinase AUR family","AGC protein kinase SGK family","Tyrosine protein kinase Src fami
ly","CK1 protein kinase CK1 family","Other protein kinase PEK family","CMGC protein kinase DYRK family","Atypical protein kinase PIKK family","CAMK protein kinase BRSK subfamily","CAMK protein kinase 
MNK subfamily","Other protein kinase PKR","CMGC protein kinase Dyrk2 subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1",
"CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"CAMK-like (CAMKL) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Other protein kinases","SGK family","TK: Tyrosine kinase","Casein 
kinase 1 (CK1) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","BRSK subfamily","MKN subfamily","
Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","PEK family","Dyrk2 subfamily","FRAP subfamily","Src family","Other PEK family kinases"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Gene expression (Transcription)",Disease,"Signaling by Receptor Tyrosine Kinases",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Signaling by FGFR
","M Phase","Generic Transcription Pathway","HIV Infection","Mitotic G2-G2/M phases","Influenza Infection","Signaling by FGFR4","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","H
ost Interactions of HIV factors","G2/M Transition","NS1 Mediated Effects on Host Pathways","Negative regulation of FGFR4 signaling","Mitotic Anaphase","Regulation of TP53 Activity","The role of Nef in
 HIV-1 replication and disease pathogenesis","Centrosome maturation","Inhibition of PKR","Spry regulation of FGF signaling","Separation of Sister Chromatids","Regulation of TP53 Expression and Degrada
tion","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","Regulati
on of TP53 Degradation","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CGP 57380",522629-08-9,522629089,CGP-57380,CGP57380,"MNK1 Inhibitor","N3-(4-fluorophenyl)-1h-pyrazolo(3,4-d)pyrimidine-3,4-diamine","N3(4fluorophenyl)1hpyrazolo(3,4d)pyrimidine3,4diamine","3-N-(4-fl
uorophenyl)-2H-pyrazolo(3,4-d)pyrimidine-3,4-diamine","3N(4fluorophenyl)2Hpyrazolo(3,4d)pyrimidine3,4diamine",CHEMBL1240885,C11H9FN6,SCHEMBL987991,GTPL6010,4-Amino-5,4Amino5,T6440,"EMD 454861",2731,45
4861}

> <pdid>
PD002630

> <targets>
{Mnk1,Apoptosis,MNK}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
{11644425}

$$$$
CCI_2022
  SciTegic11012413012D

 47 51  0  0  0  0            999 V2000
   10.3951   -3.0300    0.0000 C   0  0
    9.0933   -3.7751    0.0000 C   0  0
    7.7959   -3.0206    0.0000 N   0  0
    7.7980   -1.5197    0.0000 C   0  0
    6.5005   -0.7671    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0872   -8.2614    0.0000 C   0  0
    9.0897   -9.7614    0.0000 C   0  0
   10.3899  -10.5094    0.0000 C   0  0
   11.6877   -9.7574    0.0000 C   0  0
   11.6854   -8.2574    0.0000 C   0  0
   10.3852   -7.5094    0.0000 C   0  0
   12.9887  -10.5058    0.0000 C   0  0
   12.9920  -12.0057    0.0000 F   0  0
   14.2863   -9.7533    0.0000 F   0  0
   14.2892  -11.2531    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 29  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 44 47  1  0
M  END
> <name>
CCI_2022

> <id>
29542

> <plate>
HYCPK24634

> <well>
C11

> <supplier_cmpd_name>
Darapladib

> <ctcr_id>
11778

> <supplier_cmpd_id>
HY-10521

> <smiles>
CCN(CC)CCN(Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2c(CCC2)c(=O)nc1SCc1ccc(cc1)F

> <pd_targets>
{PLA2G7,CYP2D6,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Cytochrome P450","Phospholipase A<sub>2</sub>","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Biological oxidations","Metabolism of lipids",Synthesis,secretion,"and deacylation of Ghrelin","Phase I - Functionalization of compou
nds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reacti
ons","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{PLA2G7}

> <broad_moa>
{"phospholipase inhibitor"}

> <synonyms>
{Darapladib,356057-34-6,356057346,SB-480848,SB480848,"Darapladib (SB-480848)","Darapladib (SB480848)",UNII-UI1U1MYH09,UNIIUI1U1MYH09,"SB 480848",UI1U1MYH09,CHEMBL204021,"Darapladib (USAN:INN)","Darapl
adib (JAN/USAN)","Darapladib; SB-480848","Darapladib; SB480848",MLS006010424,GTPL6696,SCHEMBL2742709,C36H38F4N4O2S,DT,T6109}

> <pdid>
PD010284

> <targets>
{Lp-PLA2,Phospholipase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9939609}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.9200   -8.3506    0.0000 C   0  0
    5.7078   -9.2340    0.0000 N   0  0
    5.8671  -10.7255    0.0000 C   0  0
    4.3378   -8.6275    0.0000 C   0  0
    3.0387   -9.3774    0.0000 N   0  0
    1.9240   -8.3737    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0260   -7.1602    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 22  1  0
 22 10  2  0
  7 23  1  0
 23  4  1  0
M  END
> <name>
CCI_2022

> <id>
29543

> <plate>
HYCPK24640

> <well>
K8

> <supplier_cmpd_name>
BF 227

> <ctcr_id>
15214

> <supplier_cmpd_id>
HY-105252A

> <smiles>
CN(C)c1ncc(\C=C\c2oc3cc(OCCF)ccc3n2)s1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-105252A,"BF 227","BF 227"}

> <pdid>
PD156789

> <targets>
{Amyloid-²}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   11.6990   -0.7503    0.0000 C   0  0
   10.3985   -1.4977    0.0000 N   0  0
    9.0998   -0.7454    0.0000 C   0  0
    9.1023    0.7546    0.0000 O   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -2.5796    7.5040    0.0000 Cl  0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 10  1  0
 26 22  2  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
M  END
> <name>
CCI_2022

> <id>
29544

> <plate>
HYCPK24638

> <well>
L14

> <supplier_cmpd_name>
Telatinib

> <ctcr_id>
4687

> <supplier_cmpd_id>
HY-10527

> <smiles>
CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c4ccoc24)ccn1

> <pd_targets>
{KDR,FLT4,PDGFRB,KIT}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Diseases of signal transduction by growth factor receptors and second messengers
","Signaling by VEGF","PIP3 activates AKT signaling","Signaling by KIT in disease","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","Drug resist
ance of KIT mutants","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants"}

> <broad_targets>
{KDR}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Telatinib,332012-40-5,332012405,"332012 40 5","Bay 57-9352","Bay 579352","Bay 57 9352","Telatinib (BAY 57-9352)","Telatinib (BAY 579352)","Telatinib (BAY 57 9352)",UNII-18P7197Q7J,UNII18P7197Q7J,"UNI
I 18P7197Q7J",BAY-579352,BAY579352,"BAY 579352",T6166,S2231}

> <pdid>
PD010812

> <targets>
{VEGFR,PDGFR,c-Kit}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9808844}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 Cl  0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    6.5517   -0.8722    0.0000 C   0  0
    7.5554   -1.9869    0.0000 N   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
29545

> <plate>
HYCPK24640

> <well>
H20

> <supplier_cmpd_name>
Loreclezole

> <ctcr_id>
15184

> <supplier_cmpd_id>
HY-105272

> <smiles>
Cl\C(=C/n1cncn1)\c2ccc(Cl)cc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"R 72063",HY-105272,Loreclezole,Loreclezole}

> <pdid>
PD013898

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 C   0  0
    3.9020    5.2478    0.0000 O   0  0
    5.1980    2.9955    0.0000 N   0  0
    5.1954    1.4955    0.0000 C   0  0
    6.4993    3.7433    0.0000 C   0  0
    7.7984    2.9933    0.0000 C   0  0
    9.0975    3.7433    0.0000 C   0  0
    9.0975    5.2433    0.0000 C   0  0
    7.7985    5.9933    0.0000 C   0  0
    6.4994    5.2433    0.0000 C   0  0
   10.3973    5.9937    0.0000 C   0  0
   11.6968    5.2445    0.0000 F   0  0
   10.3968    7.4937    0.0000 F   0  0
   11.6960    6.7443    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 13 28  2  0
 28  4  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
29546

> <plate>
HYCPK24642

> <well>
K5

> <supplier_cmpd_name>
Tasquinimod

> <ctcr_id>
11654

> <supplier_cmpd_id>
HY-10528

> <smiles>
COc1c2c(ccc1)n(C)c(=O)c(C(=O)N(C)c1ccc(cc1)C(F)(F)F)c2O

> <pd_targets>
{HDAC4}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates chondrocy
te maturation"}

> <broad_targets>
{HDAC4}

> <broad_moa>
{"angiogenesis inhibitor","S100A9 inhibitor"}

> <synonyms>
{Tasquinimod,254964-60-8,254964608,ABR-215050,ABR215050,UNII-756U07KN1R,UNII756U07KN1R,756U07KN1R,"Tasquinimod (INN)",TASQ,Tasquinimod(ABR-215050),Tasquinimod(ABR215050),GTPL8098,SCHEMBL4476895,CHEMBL
2107784,DTXSID90180183,ZINC602397,AOB87360,BCP10352,2746AH,MFCD18251454,s7617,AM84841,CCG-268712,CCG268712,CS-08,CS08,T6695}

> <pdid>
PD016202

> <targets>
{HDAC4,HDAC}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,NF-¦ªb,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{54682876}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    1.4157   -5.0351    0.0000 C   0  0
    1.8059   -3.5867    0.0000 C   0  0  1  0  0  0
    3.2554   -3.2009    0.0000 O   0  0
    0.7500   -2.5287    0.0000 C   0  0  2  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -2.9472    2.3279    0.0000 O   0  0
   -3.7540   -0.1415    0.0000 O   0  0
    0.0031    2.7742    0.0000 S   0  0
    1.3039    3.5228    0.0000 C   0  0  1  0  0  0
    1.4470    5.0031    0.0000 C   0  0
    2.9153    5.3099    0.0000 C   0  0
    3.6607    4.0082    0.0000 S   0  0  1  0  0  0
    5.1520    3.8462    0.0000 O   0  0
    2.6532    2.8970    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  9 10  1  0
  4 10  1  1
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  2  0
 19 21  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
29547

> <plate>
HYCPK24636

> <well>
L16

> <supplier_cmpd_name>
Sulopenem

> <ctcr_id>
14571

> <supplier_cmpd_id>
HY-105284

> <smiles>
C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)S[C@H]3CC[S@@](=O)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CP-70429,HY-105284,Sulopenem,Sulopenem}

> <pdid>
PD068065

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 N   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.5957   -3.5683    0.0000 O   0  0
   -7.0602   -6.1110    0.0000 C   0  0
   -8.5273   -6.4232    0.0000 C   0  0
   -8.9906   -7.8499    0.0000 C   0  0
  -10.4578   -8.1620    0.0000 O   0  0
   -7.9867   -8.9645    0.0000 C   0  0
   -6.5196   -8.6523    0.0000 C   0  0
   -6.0563   -7.2257    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
  9 22  1  0
 22  6  1  0
 22 23  2  0
 23  3  1  0
M  END
> <name>
CCI_2022

> <id>
29548

> <plate>
HYCPK24640

> <well>
H22

> <supplier_cmpd_name>
Piromelatine

> <ctcr_id>
15185

> <supplier_cmpd_id>
HY-105285

> <smiles>
COc1ccc2[nH]cc(CCNC(=O)C3=CC(=O)C=CO3)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neu-P11,HY-105285,Piromelatine,Piromelatine}

> <pdid>
PD058159

> <targets>
{5-HT Receptor,Melatonin Receptor,P2X Receptor,Sodium Channel,TRP Channel}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
   -2.1274   -3.7878    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -0.1770   -5.5038    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6423   -0.0862    0.0000 C   0  0
    2.7375    1.4107    0.0000 O   0  0
    3.8914   -0.9168    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 16  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 10  1  0
 28 15  1  0
 28 29  1  0
 12 30  1  0
 30  4  1  0
 30  7  1  0
  7 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
CCI_2022

> <id>
29549

> <plate>
HYCPK24643

> <well>
M6

> <supplier_cmpd_name>
Betulinic acid

> <ctcr_id>
6767

> <supplier_cmpd_id>
HY-10529

> <smiles>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12)C(O)=O

> <pd_targets>
{RORC,SAE1,UBA2,POLB,PYGM,ALB,AKR1B1,BOTA,GLI1,DPP4,GPBAR1,AKR1B10}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Unclassified protein","Membrane receptor","Nuclear receptor",Aminoacyltransferase,Transferase,Oxidoreductase,Protease,"Family A G protein-coupled rec
eptor","Nuclear hormone receptor subfamily 1","Metallo protease","Serine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan",
"Serine protease SC clan","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M27 family","Serine protease S9B subfamily","Steroid-li
ke ligand receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","G protein-coupled receptors","1F. Retinoic acid-related orphans","SC: Serine (S) Peptidases","Bil
e acid receptor","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,Disease,"Signal Transduction","Metabolism of proteins","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of carbohydrates"
,"Metabolism of lipids","Infectious disease","Signaling by Hedgehog","Post-translational protein modification","Peptide hormone metabolism","Metabolism of vitamins and cofactors","Generic Transcriptio
n Pathway","Resolution of Abasic Sites (AP sites)","Glycogen metabolism","Metabolism of steroids","Uptake and actions of bacterial toxins","Hedgehog 'off' state",SUMOylation,"Incretin synthesis",secre
tion,"and inactivation","Leishmania infection","Metabolism of fat-soluble vitamins","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway"
,"Glycogen breakdown (glycogenolysis)","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Neurotoxicity of clostridium toxins","Degradation of GLI1 by the proteasome","Processing a
nd activation of SUMO",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Leishmania parasite growth and survival","Retinoid metabolism and transport","RUNX3 Regulates Immune Response an
d Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Recycling of bile acids and salts","Pregnenolone biosynthesis","Toxicity of botulinum toxin type A (botA)","SUMO is conjugated to E1
 (UBA2:SAE1)","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GPBAR1}

> <broad_moa>
{"apoptosis stimulant","NFkB pathway inhibitor"}

> <synonyms>
{"Betulic acid",NSC113090,"Lup-20(29)-en-28-oic acid, 3.beta.-hydroxy-","Lup20(29)en28oic acid, 3.beta.hydroxy","Epibetulinic acid",38736-77-5,38736775,NSC-113090,"Lup-20(29)-en-28-oic acid, 3-hydroxy
-, (3.beta.)-","Lup20(29)en28oic acid, 3hydroxy, (3.beta.)",SCHEMBL4143519,BCP08998,ANW-41504,ANW41504,CB0178,AKOS025295351,LS-15294,LS15294,NCI60_000293,NCI60000293,NCI60-000293,"NCI60 000293",T2830,
S3603,"NSC 113090","Betulinic acid",Mairin}

> <pdid>
PD000747

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{2371}

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    1.2413   -5.3885    0.0000 C   0  0
    0.2394   -6.5048    0.0000 N   0  0
   -1.2255   -6.8179    0.0000 C   0  0
   -2.3421   -5.8189    0.0000 C   0  0
   -3.7683   -6.2863    0.0000 N   0  0
   -4.8877   -5.2877    0.0000 C   0  0
   -6.3121   -5.7577    0.0000 C   0  0
   -6.6173   -7.2264    0.0000 N   0  0
   -5.4980   -8.2250    0.0000 C   0  0
   -4.0736   -7.7550    0.0000 C   0  0
   -1.3800   -8.3099    0.0000 C   0  0
   -0.0087   -8.9179    0.0000 S   0  0
    0.9914   -7.8027    0.0000 C   0  0
    2.4581   -7.4885    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  2  0
 21 22  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
 24 10  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  1  0
 33 34  2  0
 34 25  1  0
M  END
> <name>
CCI_2022

> <id>
29550

> <plate>
HYCPK24642

> <well>
K9

> <supplier_cmpd_name>
SRT 1720

> <ctcr_id>
8271

> <supplier_cmpd_id>
HY-10532

> <smiles>
O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5

> <pd_targets>
{SIRT2,SIRT1,SIRT3,SLC6A2,ADRA2A,CHRM2,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Transporter,"Membrane receptor",Eraser,"Electrochemical transporter","Family A G protein-coupled receptor","Histone deacetylase","SLC superfamily of solute carriers","Small mol
ecule receptor (family A GPCR)","HDAC class III","SLC06 neurotransmitter transporter family","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","SLC superfamily of solute carriers","G protein-coupled receptors","3.5.1.- Histone deacetylases (HDACs)","SLC6 neurotransmitter transport
er family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Disorders of transmembrane transporters","Signaling by GPCR","M Phase","Generic
 Transcription Pathway","SLC transporter disorders","GPCR ligand binding","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A
/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Amine l
igand-binding receptors","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT activator"}

> <synonyms>
{2543455,925434-55-5,925434555,"SRT 1720",SRT-1720,SRT1720,"SRT-1720 free base","SRT1720 free base",UNII-DX3FHY76FZ,UNIIDX3FHY76FZ,DX3FHY76FZ,CHEMBL257991,"925434-55-5 (free base)","925434555 (free ba
se)","Tafluprost enone",C25H24ClN7OS,SCHEMBL963877,GTPL7703,DTXSID00636045,EX-A033,EXA033,ACT04836,AMY36693,AOB87773,BCP13176,56,10011020,"SRT 1720 dihydrochloride[925434-55-5(free base)]"}

> <pdid>
PD050847

> <targets>
{Autophagy,Sirtuin}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24180125}

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
    5.6484    0.1420    0.0000 Cl  0  0
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -2.8745    1.3602    0.0000 C   0  0
   -3.4486    2.7460    0.0000 C   0  0
   -2.5354    3.9360    0.0000 C   0  0  2  0  0  0
   -3.1094    5.3219    0.0000 O   0  0
   -1.0482    3.7403    0.0000 C   0  0
   -0.4742    2.3544    0.0000 C   0  0  2  0  0  0
   -2.8954    1.6307    0.0000 O   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.2011   -2.2321    0.0000 O   0  0
   -5.7474   -3.6299    0.0000 C   0  0
   -4.8101   -4.8010    0.0000 O   0  0
   -7.2310   -3.8567    0.0000 C   0  0
   -5.9209   -5.0385    0.0000 C   0  0
   -6.3062   -3.5846    0.0000 C   0  0
   -7.8467   -3.5654    0.0000 C   0  0
   -9.0445   -2.5416    0.0000 C   0  0
   -8.4588   -1.1733    0.0000 C   0  0
   -6.9736   -1.2102    0.0000 C   0  0
   -5.7389   -2.2161    0.0000 C   0  0
   -6.6607   -2.5897    0.0000 C   0  0
   -8.6023   -3.8494    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  6
  9 11  1  0
 12 11  1  1
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 27 19  1  0
 23 28  1  0
 28 19  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 31 33  2  0
 33  6  1  0
 33 14  1  0
M  END
> <name>
CCI_2022

> <id>
29551

> <plate>
HYCPK24637

> <well>
E8

> <supplier_cmpd_name>
P11149

> <ctcr_id>
14667

> <supplier_cmpd_id>
HY-105327

> <smiles>
Cl.CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc4c(OC(=O)C56CC7CC(CC(C7)C5)C6)ccc(C1)c34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-105327,P11149,P11149}

> <pdid>
PD156791

> <targets>
{AChE}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
M  END
> <name>
CCI_2022

> <id>
29552

> <plate>
HYCPK24637

> <well>
G21

> <supplier_cmpd_name>
Eniluracil

> <ctcr_id>
14690

> <supplier_cmpd_id>
HY-10533

> <smiles>
O=C1NC=C(C#C)C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Ethynyluracil,GW776C85,HY-10533,Eniluracil,Eniluracil}

> <pdid>
PD008721

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 O   0  0
    4.3738    2.7955    0.0000 P   0  0
    5.4903    1.7938    0.0000 O   0  0
    4.6837    4.2640    0.0000 N   0  0
    6.1101    4.7307    0.0000 C   0  0
    6.4200    6.1992    0.0000 C   0  0
    7.8456    6.6657    0.0000 Br  0  0
    4.0605    1.2980    0.0000 N   0  0
    5.1784    0.2966    0.0000 C   0  0
    4.8711   -1.1724    0.0000 C   0  0
    5.9884   -2.1733    0.0000 Br  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  3
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
CCI_2022

> <id>
29553

> <plate>
HYCPK24640

> <well>
K12

> <supplier_cmpd_name>
Evofosfamide

> <ctcr_id>
6081

> <supplier_cmpd_id>
HY-10535

> <smiles>
Cn1c(CO[P](=O)(NCCBr)NCCBr)cnc1[N+]([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{evofosfamide,TH-302,TH302,918633-87-1,918633871,"TH 302",UNII-8A9RZ3HN8W,UNII8A9RZ3HN8W,8A9RZ3HN8W,"compound 3b",HAP-302,HAP302,"TH-302; Evofosfamide;HAP-302","TH302; Evofosfamide;HAP302","Evofosfami
de (USAN:INN)","Evofosfamide(TH 302)",Evofosfamide(TH-302),Evofosfamide(TH302),C9H16Br2N5O4P,cc-588,cc588,CHEMBL260046,"Evofosfamide (JAN",T3615,S2757,Evofosfamide}

> <pdid>
PD021567

> <targets>
{P450 (e.g. CYP17),Others,Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{11984561}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    4.8897   -3.2954    0.0000 F   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 N   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -7.7890   -1.5185    0.0000 C   0  0
   -7.7816   -3.0185    0.0000 C   0  0
   -9.0768   -3.7750    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 C   0  0
  -10.3872   -1.5316    0.0000 C   0  0
   -9.0920   -0.7751    0.0000 C   0  0
   -9.0996    0.7257    0.0000 C   0  0
  -10.4020    1.4699    0.0000 F   0  0
   -7.8042    1.4819    0.0000 F   0  0
   -9.1065    2.2257    0.0000 F   0  0
  -11.6756   -3.7886    0.0000 C   0  0
  -11.6690   -5.2886    0.0000 F   0  0
  -12.9781   -3.0447    0.0000 F   0  0
  -12.9712   -4.5445    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 24 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 13 35  1  0
 35 36  2  0
 36 10  1  0
 36 37  1  0
 37  8  2  0
M  END
> <name>
CCI_2022

> <id>
29554

> <plate>
HYCPK24636

> <well>
J15

> <supplier_cmpd_name>
Tegobuvir

> <ctcr_id>
14550

> <supplier_cmpd_id>
HY-10544

> <smiles>
Fc1ccccc1c2nc3ccn(Cc4ccc(nn4)c5ccc(cc5C(F)(F)F)C(F)(F)F)cc3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GS 333126",GS-9190,HY-10544,Tegobuvir,Tegobuvir}

> <pdid>
PD012933

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 53  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4994    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0975    3.7432    0.0000 C   0  0
   -9.0976    5.2432    0.0000 C   0  0
  -10.3958    5.9962    0.0000 N   0  0
  -10.3937    7.4970    0.0000 C   0  0
   -9.0934    8.2448    0.0000 O   0  0
  -11.6919    8.2501    0.0000 C   0  0
  -12.9911    7.5001    0.0000 C   0  0
  -14.2901    8.2501    0.0000 C   0  0
  -15.5883    7.4970    0.0000 O   0  0
  -15.5862    5.9970    0.0000 C   0  0
  -14.2901    9.7501    0.0000 C   0  0
  -15.5883   10.5032    0.0000 O   0  0
  -15.5862   12.0032    0.0000 C   0  0
  -12.9911   10.5001    0.0000 C   0  0
  -11.6920    9.7501    0.0000 C   0  0
  -10.3939   10.5032    0.0000 N   0  0
  -10.3961   12.0041    0.0000 C   0  0
  -11.6964   12.7518    0.0000 O   0  0
   -9.0979   12.7572    0.0000 C   0  0
   -9.0979   14.2572    0.0000 C   0  0
   -7.7989   15.0073    0.0000 N   0  0
   -6.4998   14.2574    0.0000 C   0  0
   -5.2008   15.0075    0.0000 C   0  0
   -3.9017   14.2576    0.0000 C   0  0
   -3.9016   12.7576    0.0000 C   0  0
   -5.2006   12.0075    0.0000 C   0  0
   -6.4997   12.7574    0.0000 C   0  0
   -7.7987   12.0073    0.0000 C   0  0
   -7.7986    5.9932    0.0000 C   0  0
   -6.4995    5.2432    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 18  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 34  1  0
 39 40  2  0
 40 31  1  0
 14 41  1  0
 41 42  2  0
 42 11  1  0
  8 43  1  0
 43 44  1  0
 44  5  2  0
 44 45  1  0
 45 46  2  0
 46  3  1  0
 46 47  1  0
 47 48  1  0
M  END
> <name>
CCI_2022

> <id>
29555

> <plate>
HYCPK24644

> <well>
O20

> <supplier_cmpd_name>
Tariquidar

> <ctcr_id>
4022

> <supplier_cmpd_id>
HY-10550

> <smiles>
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC

> <pd_targets>
{ABCB1,CYP2C8,CYP2C9,CYP2D6,ABCG2,CYP1A2,ABCB1B}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter","Cytochrome P450","ATP-binding cassette","Cytochrome P450 family 2","Cytochrome P450 family 1","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome
 P450 family 2D","ABCG subfamily","Cytochrome P450 family 1A","Cytochrome P450 2C8","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","Cytochrome P450","ABCB subfamily","CYP2 family: drug metabolising subset","ABCG subfamily","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Biological oxidations","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xen
obiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ABCB1}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{Tariquidar,206873-63-4,206873634,XR9576,"XR 9576",UNII-J58862DTVD,UNIIJ58862DTVD,XR-9576,CHEMBL348475,J58862DTVD,"206873-63-4 (free base)","206873634 (free base)","Tariquidar (USAN/INN)","Tariquidar 
(USAN:INN:BAN)",C38H38N4O6,R1H,"Tariquidar (XR9576)",MLS006011218,SCHEMBL104163,SCHEMBL2154517,T6287,S8028}

> <pdid>
PD010260

> <targets>
{P-gp,P-glycoprotein}

> <classes>
{Transmembrane Transporters,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{148201}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 F   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 N   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
29556

> <plate>
HYCPK24640

> <well>
G6

> <supplier_cmpd_name>
Niaprazine

> <ctcr_id>
15176

> <supplier_cmpd_id>
HY-105542

> <smiles>
CC(CCN1CCN(CC1)c2ccc(F)cc2)NC(=O)c3cccnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-105542,Niaprazine,Niaprazine}

> <pdid>
PD072591

> <targets>
{Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.7504    0.4586    0.0000 C   0  0
   -3.2300   -0.9627    0.0000 C   0  0
   -4.7006   -1.2579    0.0000 C   0  0
   -5.6917   -0.1319    0.0000 N   0  0
   -7.1637   -0.4244    0.0000 C   0  0
   -8.1537    0.7037    0.0000 C   0  0
   -9.6254    0.4136    0.0000 C   0  0
  -10.6126    1.5430    0.0000 C   0  0
  -10.1280    2.9626    0.0000 C   0  0
   -8.6564    3.2527    0.0000 C   0  0
   -7.6692    2.1233    0.0000 C   0  0
   -5.2120    1.2893    0.0000 C   0  0
   -3.7414    1.5846    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2643    2.2302    0.0000 C   0  0
    0.0520    2.9495    0.0000 C   0  0
    0.0872    4.4491    0.0000 C   0  0
   -1.1938    5.2294    0.0000 C   0  0
   -2.5101    4.5101    0.0000 C   0  0
   -2.5453    3.0105    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18  6  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
29557

> <plate>
HYCPK24637

> <well>
M12

> <supplier_cmpd_name>
Levetimide

> <ctcr_id>
14747

> <supplier_cmpd_id>
HY-105545A

> <smiles>
O=C1CC[C@](C2CCN(Cc3ccccc3)CC2)(C(=O)N1)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-105545A,Levetimide,Levetimide}

> <pdid>
PD009072

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 F   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 Br  0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 N   0  0
    2.6380   -3.3844    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29558

> <plate>
HYCPK24637

> <well>
A21

> <supplier_cmpd_name>
Nelotanserin

> <ctcr_id>
14630

> <supplier_cmpd_id>
HY-10559

> <smiles>
COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1c3c(Br)cnn3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APD125,HY-10559,Nelotanserin,Nelotanserin}

> <pdid>
PD058563

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 O   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
    2.6380   -3.3844    0.0000 O   0  0
    1.6387   -6.4949    0.0000 C   0  0
    3.1308   -6.3335    0.0000 C   0  0
    4.0175   -7.5444    0.0000 C   0  0
    5.5096   -7.3830    0.0000 C   0  0
    6.3957   -8.5933    0.0000 O   0  0
   -2.2359   -5.1116    0.0000 C   0  0
   -0.1138   -6.6485    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 10 20  1  0
  3 21  1  0
 21 22  3  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
CCI_2022

> <id>
29559

> <plate>
HYCPK24634

> <well>
M11

> <supplier_cmpd_name>
RU 58841

> <ctcr_id>
12607

> <supplier_cmpd_id>
HY-10561

> <smiles>
c1c(c(ccc1N1C(=O)C(N(C1=O)CCCCO)(C)C)C#N)C(F)(F)F

> <pd_targets>
{AR,PGR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","RUNX2 regulates bone development","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{154992-24-2,154992242,"RU 58841",RU-58841,RU58841,UNII-0D8FJQ0ADW,UNII0D8FJQ0ADW,0D8FJQ0ADW,CHEMBL9337,"PSK-3841; HMR-3841","PSK3841; HMR3841",PubChem22486,SCHEMBL1461459,BDBM25428,DTXSID20165781,EX-
A825,EXA825,BCPP000084,AMY39158,BCP02369,ZINC1538192,ABP000889,ANW-66315,ANW66315,MFCD00925776,s5285,AKOS015,T2236}

> <pdid>
PD012931

> <targets>
{Androgen Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{132981}

$$$$
CCI_2022
  SciTegic11012413012D

 32 32  0  0  0  0            999 V2000
    5.1035   -6.7629    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -2.5951   -6.0101    0.0000 O   0  0
   -2.5973   -7.5110    0.0000 C   0  0
   -1.2991   -8.2641    0.0000 C   0  0
    0.0035   -7.5186    0.0000 C   0  0
    1.3009   -8.2731    0.0000 N   0  0
    2.6028   -7.5281    0.0000 C   0  0
    1.2974   -9.2731    0.0000 C   0  0
   -1.3012   -9.7649    0.0000 O   0  0
   -0.0030  -10.5180    0.0000 C   0  0
    0.8639  -10.0195    0.0000 O   0  0
   -0.0052  -12.0188    0.0000 C   0  0
    1.2930  -12.7719    0.0000 C   0  0
    1.2909  -14.2727    0.0000 C   0  0
   -0.0095  -15.0204    0.0000 O   0  0
    2.5884  -15.0254    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  8 32  2  0
 32  4  1  0
M  END
> <name>
CCI_2022

> <id>
29560

> <plate>
HYCPK24637

> <well>
I21

> <supplier_cmpd_name>
Sarpogrelate (hydrochloride)

> <ctcr_id>
12048

> <supplier_cmpd_id>
HY-10564

> <smiles>
Cl.COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(O)=O)c1

> <pd_targets>
{HTR2A,HTR2B,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"sarpogrelate hydrochloride",135159-51-2,135159512,"Sarpogrelate HCl",Anplag,MCI-9042,MCI9042,"Sarpogrelate (hydrochloride)","Mci 9042","Sarpogrelate hydrochloride (JAN)",C24H32ClNO6,DSSTox_RID_81804
,DSSToxRID81804,DSSTox-RID-81804,"DSSTox RID 81804",DSSTox_GSID_46662,DSSToxGSID46662,DSSTox-GSID-46662,"DSSTox GSID 46662",CHEMBL541829,MFCD00887582,T4978,"Sarpogrelate hydrochloride"}

> <pdid>
PD014349

> <targets>
{5-HT2,5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{444005}

$$$$
CCI_2022
  SciTegic11012413012D

 52 58  0  0  1  0            999 V2000
    3.8869   -8.2595    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    5.1943   -3.0089    0.0000 N   0  0
    5.5422   -1.5869    0.0000 C   0  0  2  0  0  0
    4.7765   -0.3032    0.0000 C   0  0
    5.5076    1.0075    0.0000 C   0  0
    4.7390    2.2966    0.0000 C   0  0
    5.4678    3.6076    0.0000 C   0  0
    4.6969    4.8944    0.0000 C   0  0
    3.1971    4.8701    0.0000 C   0  0
    2.4682    3.5592    0.0000 C   0  0
    3.2391    2.2724    0.0000 C   0  0
    6.9899   -1.9796    0.0000 C   0  0  2  0  0  0
    8.2919   -1.2332    0.0000 N   0  0
    9.7253   -1.5863    0.0000 C   0  0  2  0  0  0
   10.5009   -0.3024    0.0000 C   0  0
    9.5195    0.8320    0.0000 O   0  0
    8.1373    0.2492    0.0000 C   0  0
    6.8461    1.0125    0.0000 O   0  0
   10.2999   -2.9727    0.0000 C   0  0
    9.4866   -4.2269    0.0000 C   0  0
   10.1694   -5.5625    0.0000 C   0  0
   11.6674   -5.6390    0.0000 C   0  0
   12.4827   -4.3800    0.0000 C   0  0
   11.8000   -3.0443    0.0000 C   0  0
    6.5972   -3.4272    0.0000 C   0  0
    7.3269   -4.7378    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7872   -7.5193    0.0000 C   0  0
    9.0837   -8.2737    0.0000 C   0  0
    9.0785   -9.7737    0.0000 C   0  0
    7.7769  -10.5193    0.0000 C   0  0
    6.4805   -9.7648    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 37 38  2  0
 34 39  1  6
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 32 45  1  0
 45 22  1  0
 45 46  2  0
  2 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
M  END
> <name>
CCI_2022

> <id>
29561

> <plate>
HYCPK24640

> <well>
O7

> <supplier_cmpd_name>
SRX246

> <ctcr_id>
15249

> <supplier_cmpd_id>
HY-105685

> <smiles>
C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-105685,SRX246,SRX246}

> <pdid>
PD127603

> <targets>
{Vasopressin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   -2.9219   -7.3759    0.0000 C   0  0
   -1.4309   -7.5400    0.0000 C   0  0
   -0.5420   -6.3307    0.0000 C   0  0
    0.9498   -6.4949    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0  2  0  0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1887    6.0105    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    4.2151   -6.5101    0.0000 C   0  0
    3.4940   -7.8274    0.0000 C   0  0
    4.2774   -9.1065    0.0000 C   0  0
    5.7769   -9.0676    0.0000 C   0  0
    6.4930   -7.7496    0.0000 C   0  0
    5.7096   -6.4704    0.0000 C   0  0
    6.4252   -5.1522    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
 21  9  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24  5  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29562

> <plate>
HYCPK24640

> <well>
O21

> <supplier_cmpd_name>
Ponesimod

> <ctcr_id>
8215

> <supplier_cmpd_id>
HY-10569

> <smiles>
CCC\N=C\1/S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)\C(=O)N1c3ccccc3C

> <pd_targets>
{S1PR4,S1PR1,S1PR5,S1PR3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{Ponesimod,854107-55-4,854107554,UNII-5G7AKV2MKP,UNII5G7AKV2MKP,ACT-128800,ACT128800,CHEMBL1096146,5G7AKV2MKP,"Ponesimod (USAN:INN)","ACT 128800","Ponesimod (USAN/INN)","Ponesimod,ACT-128800","Ponesim
od,ACT128800",GTPL9320,"Ponesimod (ACT-128800)","Ponesimod (ACT128800)",SCHEMBL15477934,SCHEMBL15477937,DTXSID50234631,AM,T3258,S8241}

> <pdid>
PD046939

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{11363176}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 S   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  7 12  1  0
 12  2  1  0
M  END
> <name>
CCI_2022

> <id>
29563

> <plate>
HYCPK24642

> <well>
M5

> <supplier_cmpd_name>
DR2313

> <ctcr_id>
15472

> <supplier_cmpd_id>
HY-105692

> <smiles>
CC1=NC(=O)C2=C(CCSC2)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-105692,DR2313,DR2313}

> <pdid>
PD005561

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    0.3640   -4.1274    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5248    2.0135    0.0000 C   0  0
    3.9474    2.0941    0.0000 C   0  0
    3.0853    3.3217    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 N   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  2  1  0
 20  6  2  0
M  END
> <name>
CCI_2022

> <id>
29564

> <plate>
HYCPK24636

> <well>
F9

> <supplier_cmpd_name>
Nevirapine

> <ctcr_id>
1212

> <supplier_cmpd_id>
HY-10570

> <smiles>
Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12

> <pd_targets>
{"REVERSE TRANSCRIPTASE",POL,MAPK1,GAG-POL,ALDH1A1,POLB,LMNA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Hydrolase,Kinase,Protease,Transferase,Oxidoreductase,"Protein Kinase","Aspartic protease","CMGC protein kinase group","Aspartic protease AA clan"
,"CMGC protein kinase MAPK family","Aspartic protease A2A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"DNA Repair","Cell Cycle","Innate Immune System","Infectious disease","Biological oxidations","Base Excision Repair",Mitotic,"Toll-like Receptor Cascades","HIV Infe
ction","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","M Phase","Toll Like Receptor 5 (TLR5) Cascade","HIV Life Cycle","Ethanol oxidation","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","MyD88 cascade initiated on plasma membrane","Early Phase of HIV Life Cycle","PCNA-Dependent Long Patch Base Exci
sion Repair","Mitotic Anaphase","MAP kinase activation","Integration of provirus","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR circle formation","In
itiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2A6,CYP2B6,CYP2C9,CYP2D6,CYP3A4,CYP3A5}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{nevirapine,129618-40-2,129618402,Viramune,BI-RG-587,BIRG587,"Nevirapine anhydrous","BIRG 0587","Viramune XR",NVP,UNII-99DK7FVK1H,UNII99DK7FVK1H,"Nevirapine (Viramune)",BIRG-0587,BIRG0587,CHEMBL57,"11
-CYCLOPROPYL-4-METHYL-5H-DIPYRIDO(3,2-B:2',3'-E)(1,4)DIAZEPIN-6(11H)-ONE","11CYCLOPROPYL4METHYL5HDIPYRIDO(3,2B:2',3'E)(1,4)DIAZEPIN6(11H)ONE",MFCD00866928,NE,T1595,SAM001246551,Nevirapine,CPD000048458
}

> <pdid>
PD000851

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
{4463}

$$$$
CCI_2022
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
    4.0194  -12.2401    0.0000 C   0  0
    2.5195  -12.2293    0.0000 C   0  0
    1.7606  -13.5232    0.0000 C   0  0
    1.7776  -10.9247    0.0000 N   0  0
    0.2768  -10.9139    0.0000 C   0  0
   -0.4798  -12.2092    0.0000 C   0  0
   -1.9798  -12.2016    0.0000 C   0  0
   -2.7232  -10.8987    0.0000 C   0  0
   -1.9666   -9.6035    0.0000 N   0  0
   -0.4666   -9.6110    0.0000 C   0  0
    0.2883   -8.3139    0.0000 N   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -2.6044    4.4969    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    7.8504   -2.6368    0.0000 C   0  0
    7.8504   -4.1368    0.0000 S   0  0
    6.5511   -4.8864    0.0000 O   0  0
    9.1497   -4.8864    0.0000 O   0  0
    7.8504   -5.6368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  2  0
 29 30  1  0
 30 31  2  0
 31 21  1  0
 31 32  1  0
 32 19  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
29565

> <plate>
HYCPK24636

> <well>
F13

> <supplier_cmpd_name>
Delavirdine (mesylate)

> <ctcr_id>
14512

> <supplier_cmpd_id>
HY-10571A

> <smiles>
CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(NS(=O)(=O)C)ccc4[nH]3.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"U 90152 (mesylate)","BHAP-U 90152 (mesylate)",HY-10571A,"Delavirdine (mesylate)","Delavirdine (mesylate)"}

> <pdid>
PD010070

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.8661    1.2801    0.0000 C   0  0
   -7.3245    0.9294    0.0000 N   0  0
   -7.4413   -0.5653    0.0000 C   0  0
   -6.0552   -1.1388    0.0000 C   0  0
   -5.8589   -2.6258    0.0000 C   0  0
   -7.0485   -3.5395    0.0000 C   0  0
   -8.4346   -2.9660    0.0000 C   0  0
   -8.6310   -1.4789    0.0000 C   0  0
   -9.6243   -3.8796    0.0000 Br  0  0
   -5.2822    2.6618    0.0000 O   0  0
   -3.1904   -2.6376    0.0000 N   0  0
   -4.6580   -2.9476    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 10  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 17 19  1  0
 11 20  1  0
  7 21  1  0
 21 22  2  0
M  END
> <name>
CCI_2022

> <id>
29566

> <plate>
HYCPK24643

> <well>
H12

> <supplier_cmpd_name>
GSK 3 Inhibitor IX

> <ctcr_id>
7398

> <supplier_cmpd_id>
HY-10580

> <smiles>
C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL243555,667463-62-9,667463629,"667463 62 9",BIO,6-BROMOINDIRUBIN-3'-OXIME,6BROMOINDIRUBIN3'OXIME,"6 BROMOINDIRUBIN 3' OXIME","GSK-3 Inhibitor IX","GSK3 Inhibitor IX","GSK 3 Inhibitor IX",6BIO,6-
bromoindirubin-3-oxime,6bromoindirubin3oxime,"6 brom",3194,S7198}

> <pdid>

> <targets>
{GSK-3,Apoptosis,CDK}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{448949}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.6969   -0.0003    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.9725   -5.0026    0.0000 C   0  0
    2.7205   -3.7024    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2531    0.0000 O   0  0
   -5.1966   -3.0054    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  6  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 22  1  0
 21 25  1  0
 25  4  1  0
 25 16  2  0
 19 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
29567

> <plate>
HYCPK24645

> <well>
C7

> <supplier_cmpd_name>
Gatifloxacin (hydrochloride)

> <ctcr_id>
16198

> <supplier_cmpd_id>
HY-10581A

> <smiles>
Cl.COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AM-1155 (hydrochloride)","BMS-206584 (hydrochloride)","PD135432 (hydrochloride)",HY-10581A,"Gatifloxacin (hydrochloride)","Gatifloxacin (hydrochloride)"}

> <pdid>
PD001202

> <targets>
{Antibiotic,Bacterial,Topoisomerase}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
CCI_2022

> <id>
29568

> <plate>
HYCPK24645

> <well>
H6

> <supplier_cmpd_name>
Valproic acid

> <ctcr_id>
5832

> <supplier_cmpd_id>
HY-10585

> <smiles>
CCCC(CCC)C(O)=O

> <pd_targets>
{AKR1B1,AKR1A1,HDAC2,HDAC1,AKR1B7,TSHR,NPSR1,CHRM1,CYP3A4,NFKB1,ALDH5A1,ACADSB,HDAC9,OGDH,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4A,SCN4B,SCN5A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein",Oxidoreductase,Eraser,"Family A G protein-coupled receptor","Cytochrome P450","Histone deacetylase","Peptide receptor (fami
ly A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","HDAC class I","Glycohormone receptor","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 f
amily 3A","HDAC class IIa","Neuropeptide receptor","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","GABA turnover","3.5.1.- Histone deacetylases (HDACs)","Glycoprotein hormone 
receptors","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Signal Transduction","Immune System","Neuronal System","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Disorder
s of Developmental Biology","Infectious disease","Signaling by GPCR","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Diseases
 of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of steroids","Phase II - Conjugation of compounds
","Generic Transcription Pathway","Disorders of Nervous System Development","Leishmania infection","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Inter
leukins","Neurotransmitter release cycle","Branched-chain amino acid catabolism","Signaling by NOTCH1 in Cancer","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroid hormones","Glu
tathione conjugation","Transcriptional Regulation by TP53","Pervasive developmental disorders","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-der
ived SPMs","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Citric acid cycle (TCA cycle)","Pregnenolone bio
synthesis","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesi
s of maresins","Interleukin-1 signaling","Degradation of GABA","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding abilit
y to 5mC-DNA","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{ABAT,ACADSB,ALDH5A1,HDAC1,HDAC2,HDAC9,OGDH,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4A,SCN4B,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"benzodiazepine receptor agonist","HDAC inhibitor"}

> <synonyms>
{"VALPROIC ACID","2-Propylpentanoic acid","2Propylpentanoic acid",99-66-1,99661,"2-Propylvaleric acid","2Propylvaleric acid","Dipropylacetic acid",Depakine,Depakene,Valproate,Ergenyl,"Di-n-propylaceti
c acid","Dinpropylacetic acid",Mylproin,"Pentanoic acid, 2-propyl-","Pentanoic acid, 2propyl","4-Heptanecarboxylic acid","4Heptanecarboxylic acid","n-Dipropylacetic ac","nDipropylacetic ac",T7064,SAM0
02564230,Prestw-1482,"Valproic Acid",CPD000499581,"Valproic acid"}

> <pdid>
PD003158

> <targets>
{Autophagy,HDAC,HIV,Mitophagy,Notch}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,Epigenetics,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{3121}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
   -1.8335  -13.1398    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0  2  0  0  0
    0.1711  -10.9062    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0  2  0  0  0
   -3.2299   -8.8602    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2457   -5.8153    0.0000 C   0  0
    2.2461   -4.6976    0.0000 O   0  0
    1.7140   -7.2404    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
 20 15  1  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
CCI_2022

> <id>
29569

> <plate>
HYCPK24640

> <well>
D20

> <supplier_cmpd_name>
BNC210

> <ctcr_id>
15137

> <supplier_cmpd_id>
HY-105858

> <smiles>
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{H-Ile-Trp-OH,IW-2143,HY-105858,BNC210,BNC210}

> <pdid>
PD127601

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    1.5076   -8.2513    0.0000 N   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -5.1852    3.0090    0.0000 O   0  0
   -3.8939    0.7546    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 14 23  2  0
 23 10  1  0
 23 24  1  0
 24  8  2  0
M  END
> <name>
CCI_2022

> <id>
29570

> <plate>
HYCPK24643

> <well>
J14

> <supplier_cmpd_name>
TWS119

> <ctcr_id>
2176

> <supplier_cmpd_id>
HY-10590

> <smiles>
Nc1cccc(c1)c2[nH]c3ncnc(Oc4cccc(O)c4)c3c2

> <pd_targets>
{GSK3B,EIF2AK2,JUN,MYC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Protein Kinase","CMGC protein kinase group","Other protein kinase group","CMGC protein kinase GSK family","Other protein kinase PEK family","Other protein kinase
 PKR"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Glycogen synthase kinase (GSK) family","Other protein kinases","GSK 
subfamily","PEK family","Other PEK family kinases"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Influenza Infection","SARS-CoV-1 Infection","NS1 Mediated Effects on Host Pathways","SARS-CoV-1 Genome Replication and Transcription","Inhibition o
f PKR","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{GSK3B,JUN,MYC}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{TWS119,601514-19-6,601514196,TWS-119,"3-((6-(3-Aminophenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenol","3((6(3Aminophenyl)7Hpyrrolo(2,3d)pyrimidin4yl)oxy)phenol","TWS 119","GSK inhibitor XII","3-((6
-(3-AMINOPHENYL)-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)OXY)PHENOL","3((6(3AMINOPHENYL)7HPYRROLO(2,3D)PYRIMIDIN4YL)OXY)PHENOL",3-(6-(3-aminophenyl)-7H-pyrrolo(2,3(6(3aminophenyl)7Hpyrrolo(2,3-d)pyrimidin-4-y
loxy),3d)pyrimidin4yloxy),T2166,"EMD 361554",361554}

> <pdid>
PD010966

> <targets>
{Autophagy,GSK-3}

> <classes>
{Autophagy,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{9549289}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -6.5128    8.2353    0.0000 Br  0  0
   -3.9148    8.2443    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -1.3161    8.2537    0.0000 C   0  0
    0.0385    7.6395    0.0000 N   0  0
    1.0365    8.7593    0.0000 N   0  0
    0.2800   10.0545    0.0000 N   0  0
   -1.1857    9.7352    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26  5  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
29571

> <plate>
HYCPK24644

> <well>
O16

> <supplier_cmpd_name>
Endovion

> <ctcr_id>
15732

> <supplier_cmpd_id>
HY-105917

> <smiles>
FC(F)(F)c1cc(NC(=O)Nc2ccc(Br)cc2c3nnn[nH]3)cc(c1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NS3728,HY-105917,Endovion,Endovion}

> <pdid>
PD038261

> <targets>
{Chloride Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0  1  0  0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8967   -0.7548    0.0000 C   0  0
   -5.1075   -1.6184    0.0000 C   0  0
   -4.6396   -3.0435    0.0000 C   0  0
   -3.1396   -3.0389    0.0000 C   0  0
   -2.6805   -1.6109    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9014    3.7477    0.0000 O   0  0
   -1.3028    3.7520    0.0000 N   0  0
   -1.3044    5.2528    0.0000 C   0  0
   -0.0935    6.1164    0.0000 N   0  0
   -0.5615    7.5416    0.0000 C   0  0
   -2.0614    7.5369    0.0000 C   0  0
   -2.5206    6.1089    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
M  END
> <name>
CCI_2022

> <id>
29572

> <plate>
HYCPK24634

> <well>
A13

> <supplier_cmpd_name>
RO-28-1675

> <ctcr_id>
14054

> <supplier_cmpd_id>
HY-10595

> <smiles>
CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10595,RO-28-1675,RO-28-1675}

> <pdid>
PD012927

> <targets>
{Glucokinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -5.3370   -2.9811    0.0000 C   0  0
   -6.8047   -3.2906    0.0000 C   0  0
   -7.5527   -1.9904    0.0000 N   0  0
   -6.5472   -0.8772    0.0000 C   0  0
   -6.8481    0.5923    0.0000 S   0  0
   -4.2197   -3.9791    0.0000 C   0  0
   -4.5248   -5.4485    0.0000 C   0  0
   -3.4054   -6.4483    0.0000 N   0  0
   -3.7106   -7.9177    0.0000 C   0  0
   -2.5912   -8.9175    0.0000 C   0  0
   -2.8940  -10.3866    0.0000 C   0  0
   -1.7732  -11.3835    0.0000 C   0  0
   -0.3495  -10.9113    0.0000 C   0  0
   -0.0466   -9.4422    0.0000 C   0  0
   -1.1674   -8.4453    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  2  1  0
  9 13  1  1
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
29573

> <plate>
HYCPK24644

> <well>
A4

> <supplier_cmpd_name>
Zamicastat

> <ctcr_id>
15625

> <supplier_cmpd_id>
HY-106004

> <smiles>
Fc1cc(F)c2OC[C@@H](Cc2c1)N3C(=CNC3=S)CCNCc4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BIA 5-1058",HY-106004,Zamicastat,Zamicastat}

> <pdid>
PD058094

> <targets>
{BCRP,Dopamine ²-hydroxylase,P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4954    0.7438    0.0000 C   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 C   0  0
   -7.7874   -1.5103    0.0000 N   0  0
   -6.4907   -0.7562    0.0000 C   0  0
  -10.3862   -1.5190    0.0000 C   0  0
  -11.6880   -0.7740    0.0000 F   0  0
  -10.3809   -3.0190    0.0000 F   0  0
  -11.6824   -2.2737    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
29574

> <plate>
HYCPK24643

> <well>
L4

> <supplier_cmpd_name>
MMV390048

> <ctcr_id>
15582

> <supplier_cmpd_id>
HY-106005

> <smiles>
CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106005,MMV390048,MMV390048}

> <pdid>
PD078692

> <targets>
{Parasite,PI4K}

> <classes>
{Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    5.1944   -6.0021    0.0000 Cl  0  0
    3.8951   -5.2526    0.0000 C   0  0
    2.5964   -6.0030    0.0000 C   0  0
    1.2970   -5.2535    0.0000 C   0  0
    1.2965   -3.7535    0.0000 C   0  0
    2.5952   -3.0030    0.0000 C   0  0
    3.8946   -3.7526    0.0000 C   0  0
    2.5977   -1.5021    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8983   -0.7531    0.0000 N   0  0
    4.0407    0.7274    0.0000 C   0  0
    5.5089    1.0347    0.0000 C   0  0
    6.2549   -0.2667    0.0000 N   0  0
    5.2477   -1.3783    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  9  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END
> <name>
CCI_2022

> <id>
29575

> <plate>
HYCPK24634

> <well>
M3

> <supplier_cmpd_name>
Liarozole

> <ctcr_id>
14214

> <supplier_cmpd_id>
HY-106019

> <smiles>
Clc1cccc(c1)C(c2ccc3nc[nH]c3c2)n4ccnc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R75251,HY-106019,Liarozole,Liarozole}

> <pdid>
PD132503

> <targets>
{Cytochrome P450,RAR/RXR}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    8.7484   -2.7104    0.0000 Cl  0  5
    6.1085   -6.9200    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 S   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  3
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    2.9105   -6.2349    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 16  3  2  0
 16 17  1  0
M  CHG  2   1  -1   6   1
M  END
> <name>
CCI_2022

> <id>
29576

> <plate>
HYCPK24634

> <well>
O11

> <supplier_cmpd_name>
Alagebrium chloride

> <ctcr_id>
14229

> <supplier_cmpd_id>
HY-106024B

> <smiles>
[Cl-].Cc1sc[n+](CC(=O)c2ccccc2)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ALT711,HY-106024B,"Alagebrium chloride","Alagebrium chloride"}

> <pdid>
PD058610

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 62 67  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4899    0.0000 C   0  0
    6.5119    8.2385    0.0000 C   0  0
    6.5149    9.7393    0.0000 C   0  0
    7.8157   10.4879    0.0000 C   0  0
    7.8187   11.9887    0.0000 C   0  0
    9.1195   12.7373    0.0000 C   0  0
    9.1247   14.2374    0.0000 C   0  0
   10.4263   14.9829    0.0000 C   0  0
   11.7228   14.2285    0.0000 C   0  0
   13.0236   14.9771    0.0000 O   0  0
   13.0266   16.4779    0.0000 C   0  0  1  0  0  0
   11.7275   17.2280    0.0000 O   0  0
   11.7275   18.7280    0.0000 C   0  0  2  0  0  0
   10.4261   19.4757    0.0000 C   0  0
    9.1282   18.7238    0.0000 O   0  0
   13.0265   19.4780    0.0000 C   0  0  1  0  0  0
   13.0264   20.9780    0.0000 O   0  0
   14.3255   18.7281    0.0000 C   0  0  2  0  0  0
   15.6246   19.4781    0.0000 O   0  0
   14.3256   17.2281    0.0000 C   0  0  2  0  0  0
   15.6247   16.4781    0.0000 O   0  0
   11.7177   12.7285    0.0000 C   0  0
   10.4161   11.9829    0.0000 C   0  0
   13.0148   11.9736    0.0000 C   0  0
   14.3177   12.7171    0.0000 C   0  0
   15.6129   11.9606    0.0000 C   0  0
   15.6054   10.4606    0.0000 C   0  0
   14.3026    9.7171    0.0000 C   0  0
   14.2920    8.2163    0.0000 C   0  0
   12.9875    7.4743    0.0000 C   0  0
   12.9769    5.9743    0.0000 O   0  0
   11.6935    8.2330    0.0000 O   0  0
   13.0074   10.4736    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0121    6.0043    0.0000 C   0  0
   -1.2908    5.2609    0.0000 C   0  0
   -2.5861    6.0175    0.0000 C   0  0
   -2.5785    7.5175    0.0000 C   0  0
   -1.2757    8.2609    0.0000 C   0  0
   -1.2650    9.7617    0.0000 C   0  0
    0.0396   10.5037    0.0000 C   0  0
    0.0502   12.0036    0.0000 O   0  0
    1.3335    9.7449    0.0000 O   0  0
    0.0196    7.5043    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 22  1  0
 31 32  1  6
 20 33  1  0
 33 34  2  0
 34 17  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 39 44  2  0
 44 35  1  0
 10 45  1  0
 45 46  2  0
 46  7  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 51 56  2  0
 56 47  1  0
  5 57  1  0
 57 58  1  6
 57 59  1  0
 59 60  1  6
 59 61  1  0
 61  3  1  0
 61 62  1  1
M  END
> <name>
CCI_2022

> <id>
29577

> <plate>
HYCPK24634

> <well>
O19

> <supplier_cmpd_name>
Bimosiamose

> <ctcr_id>
14237

> <supplier_cmpd_id>
HY-106139

> <smiles>
OC[C@H]1O[C@H](Oc2ccc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(c3)c5cccc(CC(=O)O)c5)cc2c6cccc(CC(=O)O)c6)[C@@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TBC-1269,HY-106139,Bimosiamose,Bimosiamose}

> <pdid>
PD014531

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 N   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3890   -1.5230    0.0000 C   0  0
  -11.6919   -0.7796    0.0000 C   0  0
  -12.9872   -1.5362    0.0000 C   0  0
  -12.9796   -3.0362    0.0000 C   0  0
  -11.6768   -3.7796    0.0000 C   0  0
  -10.3815   -3.0230    0.0000 C   0  0
  -14.2755   -3.7931    0.0000 C   0  0
  -15.5708   -4.5497    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  3  0
 10 29  1  0
 29 30  2  0
 30  4  1  0
 30  7  1  0
M  END
> <name>
CCI_2022

> <id>
29578

> <plate>
HYCPK24637

> <well>
C3

> <supplier_cmpd_name>
Donitriptan

> <ctcr_id>
14647

> <supplier_cmpd_id>
HY-106157

> <smiles>
NCCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106157,Donitriptan,Donitriptan}

> <pdid>
PD050601

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 45  0  0  1  0            999 V2000
    2.5801  -10.5017    0.0000 C   0  0
    1.2826   -9.7490    0.0000 C   0  0
    1.2847   -8.2482    0.0000 O   0  0
   -0.0135   -7.4951    0.0000 C   0  0
   -1.3138   -8.2428    0.0000 O   0  0
   -0.0114   -5.9943    0.0000 C   0  0
   -1.3096   -5.2412    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 C   0  0  2  0  0  0
   -2.6048   -2.9858    0.0000 C   0  0
   -3.9074   -3.7313    0.0000 C   0  0  2  0  0  0
   -4.0478   -5.2119    0.0000 C   0  0
   -5.5156   -5.5212    0.0000 C   0  0
   -6.2633   -4.2209    0.0000 N   0  0
   -5.2577   -3.1079    0.0000 C   0  0
   -5.5583   -1.6384    0.0000 O   0  0
   -0.0048   -2.9949    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
    1.2873   -5.2494    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8925   -3.7584    0.0000 C   0  0
    5.1951   -3.0130    0.0000 C   0  0
    5.2003   -1.5130    0.0000 O   0  0
    6.4925   -3.7675    0.0000 C   0  0  1  0  0  0
    7.7951   -3.0220    0.0000 N   0  0
    9.0924   -3.7765    0.0000 C   0  0
    9.0872   -5.2765    0.0000 O   0  0
   10.3950   -3.0311    0.0000 C   0  0
   11.7453   -3.6544    0.0000 C   0  0
   12.7510   -2.5415    0.0000 C   0  0
   14.2425   -2.7009    0.0000 C   0  0
   12.0032   -1.2411    0.0000 O   0  0
   10.5355   -1.5504    0.0000 N   0  0
    6.4903   -5.2683    0.0000 C   0  0
    7.7878   -6.0210    0.0000 C   0  0
    5.1900   -6.0161    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 27  2  0
 23 33  1  0
 33 34  1  0
 33 35  1  0
 19 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 37  1  0
M  END
> <name>
CCI_2022

> <id>
29579

> <plate>
HYCPK24636

> <well>
D9

> <supplier_cmpd_name>
Rupintrivir

> <ctcr_id>
14498

> <supplier_cmpd_id>
HY-106161

> <smiles>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AG7088,HY-106161,Rupintrivir,Rupintrivir}

> <pdid>
PD008652

> <targets>
{Enterovirus,Virus Protease}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   14.3447    2.5945    0.0000 N   0  0
   14.3421    4.0945    0.0000 C   0  0
   15.6400    4.8463    0.0000 O   0  0
   13.0407    4.8422    0.0000 C   0  0
   13.0407    6.3422    0.0000 C   0  0
   11.7417    7.0922    0.0000 C   0  0
   10.4427    6.3422    0.0000 C   0  0
   10.4427    4.8422    0.0000 C   0  0
    9.3284    3.8392    0.0000 C   0  0
    9.9385    2.4689    0.0000 N   0  0
   11.4303    2.6257    0.0000 N   0  0
   11.7417    4.0922    0.0000 C   0  0
    9.1881    1.1692    0.0000 C   0  0
    7.6973    1.0576    0.0000 C   0  0
    7.0471   -0.2942    0.0000 C   0  0
    7.8928   -1.5331    0.0000 C   0  0
    9.3885   -1.4202    0.0000 C   0  0
   10.0386   -0.0684    0.0000 C   0  0
    7.2423   -2.8856    0.0000 C   0  0  2  0  0  0
    5.7467   -3.0009    0.0000 C   0  0
    5.0987   -4.3538    0.0000 C   0  0
    5.9463   -5.5913    0.0000 C   0  0
    7.4419   -5.4761    0.0000 N   0  0
    8.0899   -4.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 19  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 27  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
29580

> <plate>
HYCPK24642

> <well>
C21

> <supplier_cmpd_name>
Niraparib (tosylate)

> <ctcr_id>
11626

> <supplier_cmpd_id>
HY-10619B

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.NC(=O)c1cccc2cn(nc12)c1ccc(cc1)[C@@H]1CCCNC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{1038915-73-9,1038915739,"MK-4827 tosylate","MK4827 tosylate","Niraparib tosylate","MK-4827 (tosylate)","MK4827 (tosylate)",UNII-75KE12AY9U,UNII75KE12AY9U,"Niraparib (tosylate)",75KE12AY9U,"MK-4827(Ni
raparib) tosylate","MK4827(Niraparib) tosylate","1038915-73-9 (tosylate)","1038915739 (tosylate)","MK 4827 tosylate","Niraparib (MK-4827) tosylate","Niraparib (MK4827) tosylate",Nir,T6892}

> <pdid>
PD012925

> <targets>
{PARP1,PARP2,Apoptosis,PARP}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{78357761}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.3164   -2.2191    0.0000 O   0  0
   -0.9781   -2.6116    0.0000 C   0  0
   -0.4983   -4.0328    0.0000 C   0  0
   -1.4892   -5.1589    0.0000 C   0  0
   -2.9599   -4.8638    0.0000 C   0  0
   -3.4397   -3.4426    0.0000 C   0  0
   -2.4488   -2.3165    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0  2  0  0  0
   -2.6532    3.1236    0.0000 C   0  0
   -3.6607    4.2349    0.0000 N   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -1.4470    5.2297    0.0000 C   0  0  1  0  0  0
   -0.3292    6.2312    0.0000 C   0  0
   -0.7584    7.6704    0.0000 C   0  0
    0.2758    8.7569    0.0000 C   0  0
    1.7338    8.4045    0.0000 C   0  0
    2.7680    9.4910    0.0000 F   0  0
    2.1577    6.9656    0.0000 C   0  0
    1.1235    5.8791    0.0000 C   0  0
    1.5469    4.4401    0.0000 F   0  0
   -5.1502    4.0731    0.0000 C   0  0
   -5.7564    2.7010    0.0000 C   0  0
   -6.0357    5.2838    0.0000 C   0  0
   -6.6415    3.9118    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  1
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
 20 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
29581

> <plate>
HYCPK24637

> <well>
K11

> <supplier_cmpd_name>
PF-00446687

> <ctcr_id>
14725

> <supplier_cmpd_id>
HY-10622

> <smiles>
C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@@H]3CN(C[C@H]3c4ccc(F)cc4F)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10622,PF-00446687,PF-00446687}

> <pdid>
PD058595

> <targets>
{Melanocortin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 46  0  0  1  0            999 V2000
   16.2628   -2.9129    0.0000 C   0  0
   15.3730   -1.7052    0.0000 C   0  0  1  0  0  0
   13.8816   -1.8725    0.0000 N   0  0
   13.2798   -3.2475    0.0000 C   0  0
   14.1696   -4.4551    0.0000 O   0  0
   11.7884   -3.4148    0.0000 C   0  0
   11.1866   -4.7897    0.0000 N   0  0
    9.6952   -4.9570    0.0000 C   0  0
    8.8054   -3.7494    0.0000 O   0  0
    9.0944   -6.3295    0.0000 C   0  0  1  0  0  0
    9.8454   -7.6280    0.0000 C   0  0
    8.8425   -8.7434    0.0000 C   0  0  2  0  0  0
    9.1554  -10.2104    0.0000 O   0  0
    7.4717   -8.1343    0.0000 C   0  0
    7.6437   -6.6570    0.0000 N   0  0
    6.5256   -5.6559    0.0000 C   0  0
    6.8338   -4.1879    0.0000 O   0  0
    5.1017   -6.1218    0.0000 C   0  0  1  0  0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2956   -3.7547    0.0000 N   0  0
    1.2951   -5.2556    0.0000 C   0  0
   -0.0037   -6.0060    0.0000 O   0  0
    2.1612   -5.7556    0.0000 C   0  0
   15.9747   -0.3303    0.0000 C   0  0
   15.0850    0.8773    0.0000 O   0  0
   17.4662   -0.1630    0.0000 N   0  0
   18.0679    1.2119    0.0000 C   0  0
   19.5594    1.3792    0.0000 C   0  0
   20.1608    2.7534    0.0000 O   0  0
   20.4492    0.1716    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 10  8  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 25 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  2 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
29582

> <plate>
HYCPK24642

> <well>
M8

> <supplier_cmpd_name>
Rotigaptide

> <ctcr_id>
15475

> <supplier_cmpd_id>
HY-106225

> <smiles>
C[C@@H](NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)C)C(=O)NCC(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZP123,HY-106225,Rotigaptide,Rotigaptide}

> <pdid>
PD049169

> <targets>
{Gap Junction Protein}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 N   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5135    8.2356    0.0000 C   0  0
   -6.5212    9.7357    0.0000 C   0  0
   -7.8240   10.4791    0.0000 C   0  0
   -9.1192    9.7226    0.0000 C   0  0
  -10.4220   10.4660    0.0000 C   0  0
   -9.1116    8.2226    0.0000 N   0  0
   -7.8088    7.4792    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.9141    1.1771    0.0000 O   0  0
    6.2133    1.9267    0.0000 P   0  0
    7.5126    1.1771    0.0000 O   0  0
    6.2133    3.4267    0.0000 O   0  0
    6.2133    0.4267    0.0000 O   0  0
   10.0140    1.1771    0.0000 O   0  0
   11.3133    1.9267    0.0000 P   0  0
   12.6126    1.1771    0.0000 O   0  0
   11.3133    3.4267    0.0000 O   0  0
   11.3133    0.4267    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  9 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 28  7  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
29583

> <plate>
HYCPK24636

> <well>
L18

> <supplier_cmpd_name>
Vapendavir (diphosphate)

> <ctcr_id>
14572

> <supplier_cmpd_id>
HY-106254A

> <smiles>
CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12.OP(=O)(O)O.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BTA798 (diphosphate)",HY-106254A,"Vapendavir (diphosphate)","Vapendavir (diphosphate)"}

> <pdid>

> <targets>
{Enterovirus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    3.2897   -2.4203    0.0000 O   0  0
    2.7771   -1.0106    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.5999    2.9986    0.0000 C   0  0
   -1.3004    3.7494    0.0000 C   0  0
   -1.2999    5.2494    0.0000 F   0  0
   -0.0012    4.4992    0.0000 F   0  0
   -0.0013    2.9994    0.0000 F   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
    3.7425    0.1385    0.0000 C   0  0
    5.2197   -0.1220    0.0000 F   0  0
    4.7069    1.2874    0.0000 F   0  0
    3.2299    1.5482    0.0000 F   0  0
    1.7949   -2.1837    0.0000 C   0  0
    2.3086   -3.5930    0.0000 F   0  0
    0.8315   -3.3334    0.0000 F   0  0
    0.3175   -1.9244    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
29584

> <plate>
HYCPK24645

> <well>
B21

> <supplier_cmpd_name>
T0901317

> <ctcr_id>
1262

> <supplier_cmpd_id>
HY-10626

> <smiles>
OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F

> <pd_targets>
{NR1H3,NR1H2,NR1I2,RORC,MAPT,RORA,RORB,NR1H4,PSEN1,MAL32,RXRA,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Ion channel",Enzyme,"Nuclear receptor","Other ion channel",Protease,"Nuclear hormone receptor subfamily 1","Miscellaneous ion channel","Aspartic prot
ease","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Presenilin ER Ca2+ leak channel family","Aspartic pr
otease AD clan","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone
 receptor subfamily 1 group F member 1","Nuclear hormone receptor subfamily 1 group H member 4","Aspartic protease A22A subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Peptidases and proteinases","1H. Liver X receptor-like receptors","1I. Vitamin D receptor-like receptors","1F. Retinoic acid-related orphans","AD: Aspar
tic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Neuronal System",Metabolism,"Developmental Biology","Post-translational protein modification","RNA Polymerase II Transcription","Transmissi
on across Chemical Synapses","Metabolism of lipids","Nervous system development",SUMOylation,"Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Metaboli
sm of steroids","Axon guidance","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Nuclear Receptor transcription
 pathway","Bile acid and bile salt metabolism","EPH-Ephrin signaling","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation event
s","Synthesis of bile acids and bile salts","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{NCOA1,NCOA2,NR1H2,NR1H3,NR1I2,RXRB}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{T0901317,293754-55-9,293754559,"T 0901317",TO-901317,TO901317,T-0901317,UNII-A07663A39I,UNIIA07663A39I,CHEMBL62136,A07663A39I,T-1317,T1317,(3H)T0901317,SR-05000000453,SR05000000453,1pqc,2o9i,4nb6,"TO
 901317","T 1317",MLS002554297,SCHEMBL457231,C17H12F9NO3S,GTPL2755,DTXSID6040618,BDBM19993,HMS3,T6690,S7076}

> <pdid>
PD006125

> <targets>
{Liver X Receptor,Apoptosis,FXR,LXR,ROR}

> <classes>
{Others,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{447912}

$$$$
CCI_2022
  SciTegic11012413012D

 55 54  0  0  1  0            999 V2000
   12.9706   -2.3451    0.0000 C   0  0
   12.3601   -3.7152    0.0000 C   0  0
   12.9479   -4.5242    0.0000 C   0  0
   10.8676   -3.8726    0.0000 C   0  0
   10.2567   -5.2435    0.0000 C   0  0  2  0  0  0
   11.1414   -6.4558    0.0000 N   0  0
   12.6338   -6.2968    0.0000 C   0  0
   13.0389   -5.3825    0.0000 O   0  0
   13.5185   -7.5092    0.0000 C   0  0  1  0  0  0
   15.0108   -7.3501    0.0000 N   0  0
   15.8955   -8.5625    0.0000 C   0  0
   15.2878   -9.9339    0.0000 O   0  0
   17.3879   -8.4035    0.0000 C   0  0
   18.2726   -9.6158    0.0000 N   0  0
   19.7650   -9.4568    0.0000 C   0  0
   20.3727   -8.0854    0.0000 O   0  0
   20.6496  -10.6691    0.0000 C   0  0
   22.1412  -10.5102    0.0000 N   0  0
   12.9133   -8.8826    0.0000 C   0  0
   13.7988  -10.0933    0.0000 C   0  0
   11.4220   -9.0446    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    8.1567   -6.7739    0.0000 O   0  0
    7.8797   -4.1902    0.0000 N   0  0
    6.3873   -4.3492    0.0000 C   0  0  1  0  0  0
    5.7764   -5.7201    0.0000 C   0  0
    4.2847   -5.8774    0.0000 C   0  0
    6.6581   -6.9336    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 O   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0  1  0  0  0
    3.7364   -0.7126    0.0000 C   0  0
    5.2289   -0.5552    0.0000 C   0  0
    5.8398    0.8156    0.0000 C   0  0
    7.3315    0.9729    0.0000 O   0  0
    4.9581    2.0292    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -3.1202   -2.0921    0.0000 O   0  0
   -1.0157   -3.6164    0.0000 N   0  0
   -1.8953   -4.8324    0.0000 C   0  0
   -1.2829   -6.2026    0.0000 C   0  0
   -2.1621   -7.4180    0.0000 O   0  0
    0.2091   -6.3568    0.0000 O   0  0
   25.9420   -3.1951    0.0000 C   0  0
   25.9420   -4.6951    0.0000 C   0  0
   24.6427   -5.4446    0.0000 O   0  0
   27.2413   -5.4446    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 44 45  1  6
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
M  END
> <name>
CCI_2022

> <id>
29585

> <plate>
HYCPK24642

> <well>
F3

> <supplier_cmpd_name>
Larazotide (acetate)

> <ctcr_id>
15402

> <supplier_cmpd_id>
HY-106268A

> <smiles>
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106268A,"Larazotide (acetate)","Larazotide (acetate)"}

> <pdid>
PD077564

> <targets>
{Gap Junction Protein}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 C   0  0
   -6.4447    1.8344    0.0000 N   0  0
   -7.3271    3.0485    0.0000 C   0  0
   -6.7168    4.4187    0.0000 O   0  0
   -8.8198    2.8923    0.0000 N   0  0
   -9.7021    4.1064    0.0000 C   0  0
   -9.0895    5.4757    0.0000 C   0  0
   -9.9689    6.6908    0.0000 C   0  0
  -11.4609    6.5369    0.0000 C   0  0
  -12.0736    5.1677    0.0000 C   0  0
  -11.1942    3.9525    0.0000 C   0  0
  -11.8069    2.5834    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
29586

> <plate>
HYCPK24640

> <well>
F16

> <supplier_cmpd_name>
SB-705498

> <ctcr_id>
7256

> <supplier_cmpd_id>
HY-10633

> <smiles>
FC(F)(F)c1ccc(nc1)N2CC[C@H](C2)NC(=O)Nc3ccccc3Br

> <pd_targets>
{TRPV1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV antagonist"}

> <synonyms>
{SB-705498,SB705498,501951-42-4,501951424,"SB 705498",UNII-T74V9O0Y2W,UNIIT74V9O0Y2W,T74V9O0Y2W,cc-315,cc315,MLS006011113,CHEMBL207433,GTPL4311,SCHEMBL1350298,"BMCL163287 Compound 15",BDBM20504,DTXSID
20198236,HMS3884J16,BCP22698,EX-A4567,EXA4567,GSK705498,MFCD13152399,s2773,ZINC13985502,C,S2773}

> <pdid>
PD010581

> <targets>
{TRPV,TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{9910486}

$$$$
CCI_2022
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0  2  0  0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0  1  0  0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  1
 28 26  1  1
 28  9  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  6
M  END
> <name>
CCI_2022

> <id>
29587

> <plate>
HYCPK24637

> <well>
C4

> <supplier_cmpd_name>
Smilagenin

> <ctcr_id>
4161

> <supplier_cmpd_id>
HY-106353

> <smiles>
CC1CC[C@@]2(OC1)O[C@H]3CC4C5CC[C@@H]6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2C

> <pd_targets>
{SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"neurotrophic agent"}

> <synonyms>
{CCG-38650,CCG38650,"CCG 38650",Spectrum_000434,Spectrum000434,Spectrum-000434,"Spectrum 000434",SpecPlus_000242,SpecPlus000242,SpecPlus-000242,"SpecPlus 000242",Spectrum2_000377,Spectrum2000377,Spect
rum2-000377,"Spectrum2 000377",Spectrum3_0001,Spectrum30001,Spectrum3-0001,"Spectrum3 0001",107013,SMILAGENIN}

> <pdid>
PD000431

> <targets>
{Endogenous Metabolite,mAChR}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{6708614}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3088   -8.2488    0.0000 C   0  0
    1.3119   -9.7496    0.0000 C   0  0
    2.6120  -10.4977    0.0000 F   0  0
    0.0142  -10.5019    0.0000 F   0  0
    1.3143  -11.2496    0.0000 F   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7455    0.0000 S   0  0
    5.1996   -1.4928    0.0000 O   0  0
    5.1966    0.0070    0.0000 O   0  0
    3.8964    0.7545    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  2  0
 23  3  1  0
 23 10  1  0
  2 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
29588

> <plate>
HYCPK24644

> <well>
A7

> <supplier_cmpd_name>
HMR 1556

> <ctcr_id>
15627

> <supplier_cmpd_id>
HY-106369

> <smiles>
CN([C@@H]1[C@@H](O)C(C)(C)Oc2ccc(OCCCC(F)(F)F)cc12)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106369,"HMR 1556","HMR 1556"}

> <pdid>
PD069554

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
   10.2798   -5.6329    0.0000 Cl  0  5
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    2.5933   -4.5058    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
29589

> <plate>
HYCPK24635

> <well>
E16

> <supplier_cmpd_name>
Carcainium (chloride)

> <ctcr_id>
14309

> <supplier_cmpd_id>
HY-106372A

> <smiles>
[Cl-].C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"QX 572","RSD 931",HY-106372A,"Carcainium (chloride)","Carcainium (chloride)"}

> <pdid>
PD072328

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 78 77  0  0  1  0            999 V2000
   11.6762  -12.7718    0.0000 C   0  0
   10.3771  -12.0218    0.0000 C   0  0  1  0  0  0
   10.3776  -10.5218    0.0000 O   0  0
    9.0776  -12.7726    0.0000 C   0  0  2  0  0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0  2  0  0  0
    5.1807  -10.5111    0.0000 C   0  0
    5.1741  -12.0119    0.0000 C   0  0
    3.8715  -12.7574    0.0000 C   0  0
    3.8649  -14.2582    0.0000 C   0  0
    2.5630  -15.0033    0.0000 N   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2956   -3.7547    0.0000 N   0  0
    1.2951   -5.2556    0.0000 C   0  0
    2.5942   -6.0056    0.0000 O   0  0
   -0.0044   -6.0064    0.0000 C   0  0  2  0  0  0
   -0.0066   -7.5072    0.0000 C   0  0
    1.2917   -8.2603    0.0000 C   0  0
    1.2896   -9.7611    0.0000 C   0  0
    2.5871  -10.5137    0.0000 O   0  0
   -0.0108  -10.5089    0.0000 N   0  0
   -1.3027   -5.2534    0.0000 N   0  0
   -1.3006   -3.7525    0.0000 C   0  0
   -0.0003   -3.0048    0.0000 O   0  0
   -2.5988   -2.9995    0.0000 C   0  0  2  0  0  0
   -3.8992   -3.7473    0.0000 C   0  0
   -2.5967   -1.4987    0.0000 N   0  0
   -3.8950   -0.7456    0.0000 C   0  0
   -5.1953   -1.4934    0.0000 O   0  0
   -3.8929    0.7552    0.0000 C   0  0
   -5.1911    1.5083    0.0000 N   0  0
   -5.1890    3.0091    0.0000 C   0  0
   -6.4865    3.7617    0.0000 O   0  0
   -3.8887    3.7569    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    7.7751  -15.0212    0.0000 O   0  0
   10.3737  -15.0265    0.0000 N   0  0
   10.3716  -16.5273    0.0000 C   0  0  1  0  0  0
    9.0712  -17.2751    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   12.9701  -16.5327    0.0000 O   0  0
   11.6676  -18.7813    0.0000 N   0  0
   12.9658  -19.5343    0.0000 C   0  0  1  0  0  0
   14.2662  -18.7866    0.0000 C   0  0
   12.9637  -21.0352    0.0000 C   0  0
   11.6634  -21.7829    0.0000 O   0  0
   14.2619  -21.7882    0.0000 N   0  0
   14.2598  -23.2891    0.0000 C   0  0  1  0  0  0
   15.5580  -24.0422    0.0000 C   0  0
   15.5558  -25.5430    0.0000 C   0  0
   16.8540  -26.2961    0.0000 C   0  0
   16.8519  -27.7969    0.0000 C   0  0
   18.1494  -28.5495    0.0000 N   0  0
   12.9602  -24.0399    0.0000 C   0  0
   12.9598  -25.5399    0.0000 O   0  0
   11.6612  -23.2899    0.0000 O   0  0
   21.9501  -11.2693    0.0000 C   0  0
   21.9501  -12.7693    0.0000 C   0  0
   20.6508  -13.5189    0.0000 O   0  0
   23.2494  -13.5189    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  6
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 34 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
  4 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  6
 56 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  1
 61 63  1  0
 63 64  2  0
 63 65  1  0
 66 65  1  1
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 66 72  1  0
 72 73  2  0
 72 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
M  END
> <name>
CCI_2022

> <id>
29590

> <plate>
HYCPK24635

> <well>
I4

> <supplier_cmpd_name>
BIO-11006 (acetate)

> <ctcr_id>
14363

> <supplier_cmpd_id>
HY-106377A

> <smiles>
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O.CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106377A,"BIO-11006 (acetate)","BIO-11006 (acetate)"}

> <pdid>
PD122142

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -3.9051    5.2503    0.0000 F   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -3.9052    8.2502    0.0000 F   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
    1.2910    8.2504    0.0000 F   0  0
   -0.0080    6.0003    0.0000 C   0  0
    1.2911    5.2504    0.0000 F   0  0
   -1.3071    9.7511    0.0000 C   0  0
   -2.6057   10.5019    0.0000 F   0  0
   -0.0079   10.5008    0.0000 F   0  0
   -1.3065   11.2511    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17  9  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  6 23  2  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
29591

> <plate>
HYCPK24640

> <well>
F22

> <supplier_cmpd_name>
Salfaprodil (free base)

> <ctcr_id>
15159

> <supplier_cmpd_id>
HY-106408

> <smiles>
OC(=O)c1cc(NCc2c(F)c(F)c(c(F)c2F)C(F)(F)F)ccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Salfaprodil (free base)",Neu2000,HY-106408,Nelonemdaz,"Salfaprodil (free base)"}

> <pdid>
PD102605

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   -0.0184   -6.0039    0.0000 C   0  0
   -1.3134   -5.2469    0.0000 C   0  0
   -2.6164   -5.9899    0.0000 C   0  0
   -3.9114   -5.2329    0.0000 C   0  0
   -3.9034   -3.7330    0.0000 C   0  0
   -5.1983   -2.9760    0.0000 O   0  0
   -2.6003   -2.9900    0.0000 C   0  0
   -1.3053   -3.7469    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
    1.2947   -3.7547    0.0000 C   0  0
    1.2938   -5.2548    0.0000 C   0  0
    2.5923   -6.0056    0.0000 C   0  0
    3.8918   -5.2565    0.0000 N   0  0
    3.8928   -3.7565    0.0000 C   0  0
    5.1915   -3.0042    0.0000 N   0  0
    5.1904   -1.5034    0.0000 C   0  0
    6.4873   -0.7497    0.0000 C   0  0
    6.4831    0.7503    0.0000 C   0  0
    5.1819    1.4967    0.0000 C   0  0
    3.8850    0.7430    0.0000 C   0  0
    3.8892   -0.7569    0.0000 C   0  0
    2.5816    1.4871    0.0000 C   0  0
    1.2858    0.7317    0.0000 O   0  0
    2.5748    2.9871    0.0000 N   0  0
    2.5943   -3.0056    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  2  0
 25 10  1  0
M  END
> <name>
CCI_2022

> <id>
29592

> <plate>
HYCPK24639

> <well>
M14

> <supplier_cmpd_name>
Lck inhibitor 2

> <ctcr_id>
15067

> <supplier_cmpd_id>
HY-10644

> <smiles>
Cc1ccc(O)cc1Nc2ccnc(Nc3cccc(c3)C(=O)N)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10644,"Lck inhibitor 2","Lck inhibitor 2"}

> <pdid>
PD102603

> <targets>
{Src}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 O   0  5
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
   12.8836   -2.6324    0.0000 O   0  0
   12.8836   -4.1324    0.0000 C   0  0
   11.5844   -4.8820    0.0000 O   0  0
   14.1836   -4.8824    0.0000 C   0  0
   15.4836   -4.1324    0.0000 C   0  0
   15.4850   -2.6316    0.0000 C   0  0
   16.7843   -1.8820    0.0000 O   0  0
   14.1865   -1.8808    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  12   1  13  -1
M  END
> <name>
CCI_2022

> <id>
29593

> <plate>
HYCPK24638

> <well>
N15

> <supplier_cmpd_name>
Arimoclomol (maleate)

> <ctcr_id>
14907

> <supplier_cmpd_id>
HY-106443A

> <smiles>
O[C@H](CO\N=C(/Cl)\c1ccc[n+]([O-])c1)CN2CCCCC2.OC(=O)\C=C/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BRX-220,HY-106443A,"Arimoclomol (maleate)","Arimoclomol (maleate)"}

> <pdid>

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
   11.5526    4.8597    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 N   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4996    0.0000 C   0  0
    3.9117    8.2482    0.0000 N   0  0
    3.9170    9.7482    0.0000 C   0  0
    5.2186   10.4937    0.0000 C   0  0
    6.5150    9.7392    0.0000 C   0  0
    6.4834   11.2389    0.0000 O   0  0
    7.7758    8.9633    0.0000 C   0  0
    7.7713    7.4625    0.0000 C   0  0
    9.0526    6.6848    0.0000 C   0  0
    9.0194    5.1851    0.0000 C   0  0
    7.7042    4.4640    0.0000 C   0  0
    6.4220    5.2425    0.0000 C   0  0
    6.4551    6.7421    0.0000 C   0  0
    6.5098    8.2392    0.0000 C   0  0
    5.2082    7.4937    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  1  0
 24 25  1  0
 25 12  1  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  1  0
 31 32  2  0
 32  3  1  0
M  END
> <name>
CCI_2022

> <id>
29594

> <plate>
HYCPK24640

> <well>
O3

> <supplier_cmpd_name>
Palosuran (hydrochloride)

> <ctcr_id>
16104

> <supplier_cmpd_id>
HY-10655A

> <smiles>
Cl.Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c4ccccc4n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACT-058362 (hydrochloride)",HY-10655A,"Palosuran (hydrochloride)","Palosuran (hydrochloride)"}

> <pdid>
PD012922

> <targets>
{Urotensin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    7.7858   -6.0150    0.0000 N   0  0
    6.4883   -5.2623    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1939   -3.0097    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 Cl  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 22 12  1  0
M  END
> <name>
CCI_2022

> <id>
29595

> <plate>
HYCPK24645

> <well>
I19

> <supplier_cmpd_name>
Chloroquinoxaline sulfonamide

> <ctcr_id>
684

> <supplier_cmpd_id>
HY-106662

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)Nc2cnc3c(Cl)cccc3n2

> <pd_targets>
{SMARCA2}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{"Other protein targets","Bromodomain-containing proteins","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 interacts with co-factors whose precise effect on RUNX
1 targets is not known"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Chlorsulfaquinoxaline,"chloroquinoxaline sulfonamide",97919-22-7,97919227,4-Amino-N-(5-chloro-2-quinoxalinyl)benzenesulfonamide,4AminoN(5chloro2quinoxalinyl)benzenesulfonamide,NSC-339004,NSC339004,4-
amino-N-(5-chloroquinoxalin-2-yl)benzenesulfonamide,4aminoN(5chloroquinoxalin2yl)benzenesulfonamide,UNII-O0408QB48D,UNIIO0408QB48D,MLS002701830,Benzenesulfonamide,4,"NSC 339004","CHLOROQUINOXALINE SUL
FONAMIDE"}

> <pdid>
PD011838

> <targets>
{Parasite,Topoisomerase}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{72462}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   11.6872   -5.2514    0.0000 C   0  0
   10.3893   -6.0035    0.0000 C   0  0
   10.3917   -7.5035    0.0000 C   0  0
    9.0938   -8.2555    0.0000 C   0  0
    7.7936   -7.5075    0.0000 C   0  0
    7.7911   -6.0075    0.0000 C   0  0
    9.0891   -5.2555    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 23 14  1  0
 11 24  1  0
 24 25  1  0
 25  8  1  0
M  END
> <name>
CCI_2022

> <id>
29596

> <plate>
HYCPK24635

> <well>
N22

> <supplier_cmpd_name>
Centhaquin

> <ctcr_id>
14426

> <supplier_cmpd_id>
HY-106690

> <smiles>
Cc1cccc(c1)N2CCN(CCc3ccc4ccccc4n3)CC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Centhaquine,PMZ-2010,HY-106690,Centhaquin,Centhaquin}

> <pdid>
PD132800

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
   -1.3067   -3.7399    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 O   0  0
    1.2925   -3.7494    0.0000 C   0  0
    1.2873   -5.2494    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    2.5909   -6.0056    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 N   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 O   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -2.9105   -6.2349    0.0000 C   0  0
   -7.7409   -4.0939    0.0000 C   0  0
   -8.4493   -2.7773    0.0000 C   0  0
   -9.9487   -2.7332    0.0000 C   0  0
  -10.7365   -4.0096    0.0000 C   0  0
  -12.2359   -3.9656    0.0000 Cl  0  0
  -10.0250   -5.3302    0.0000 C   0  0
   -8.5256   -5.3742    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 15 31  2  0
 31 11  1  0
M  END
> <name>
CCI_2022

> <id>
29597

> <plate>
HYCPK24638

> <well>
H14

> <supplier_cmpd_name>
BMS-687453

> <ctcr_id>
14852

> <supplier_cmpd_id>
HY-10678

> <smiles>
COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(oc2C)c3ccc(Cl)cc3)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10678,BMS-687453,BMS-687453}

> <pdid>
PD016997

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.4283   -5.7163    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    3.3138   -4.5059    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    4.5250   -7.2514    0.0000 C   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.6391   -8.4629    0.0000 N   0  0
    4.2445   -9.8362    0.0000 C   0  0
    3.3609  -11.0484    0.0000 C   0  0
    3.9688  -12.4197    0.0000 C   0  0
    5.4604  -12.5789    0.0000 C   0  0
    6.3440  -11.3668    0.0000 C   0  0
    5.7361   -9.9955    0.0000 C   0  0
    1.8683  -10.8922    0.0000 C   0  0
    0.9864  -12.1056    0.0000 O   0  0
    1.2579   -9.5220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
29598

> <plate>
HYCPK24640

> <well>
G13

> <supplier_cmpd_name>
MK-6892

> <ctcr_id>
15167

> <supplier_cmpd_id>
HY-10680

> <smiles>
CC(C)(Cc1onc(n1)c2ccc(O)cn2)C(=O)NC3=C(CCCC3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10680,MK-6892,MK-6892}

> <pdid>
PD012921

> <targets>
{GPR109A}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7962    1.4909    0.0000 O   0  0
   -6.4926   -0.7562    0.0000 O   0  0
   -7.7929   -0.0089    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
29599

> <plate>
HYCPK24637

> <well>
P4

> <supplier_cmpd_name>
Pridopidine

> <ctcr_id>
14786

> <supplier_cmpd_id>
HY-10684

> <smiles>
CCCN1CCC(CC1)c2cccc(c2)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACR16,ASP2314,FR310826,HY-10684,Pridopidine,Pridopidine}

> <pdid>
PD058854

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9986    0.0000 C   0  0
   -2.6056    4.4986    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.5923   -1.5001    0.0000 Cl  0  0
   -7.7890   -1.5185    0.0000 N   0  0
   -7.7816   -3.0185    0.0000 N   0  0
   -9.0768   -3.7750    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 C   0  0
  -11.6749   -3.7882    0.0000 O   0  0
  -10.3872   -1.5316    0.0000 N   0  0
   -9.0920   -0.7751    0.0000 C   0  0
   -9.0996    0.7249    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
29600

> <plate>
HYCPK24636

> <well>
O8

> <supplier_cmpd_name>
Letrazuril

> <ctcr_id>
16026

> <supplier_cmpd_id>
HY-106859

> <smiles>
Fc1ccc(cc1)C(C#N)c2c(Cl)cc(cc2Cl)N3N=CC(=O)NC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106859,Letrazuril,Letrazuril}

> <pdid>
PD001667

> <targets>
{HIV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 O   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
M  END
> <name>
CCI_2022

> <id>
29601

> <plate>
HYCPK24637

> <well>
D6

> <supplier_cmpd_name>
Furprofen

> <ctcr_id>
16034

> <supplier_cmpd_id>
HY-106907

> <smiles>
CC(C(=O)O)c1ccc(cc1)C(=O)c2occc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106907,Furprofen,Furprofen}

> <pdid>
PD009675

> <targets>
{PGE synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2626    2.2300    0.0000 N   0  0
    0.0368    2.9810    0.0000 C   0  0
    0.0371    4.4810    0.0000 O   0  0
    1.3360    2.2311    0.0000 C   0  0
   -2.5629   -0.0216    0.0000 C   0  0
   -2.5262   -1.5212    0.0000 C   0  0
   -3.8064   -2.3028    0.0000 C   0  0
   -5.1235   -1.5848    0.0000 C   0  0
   -5.1602   -0.0853    0.0000 C   0  0
   -3.8799    0.6963    0.0000 C   0  0
    5.1943   -3.0089    0.0000 C   0  0
    5.1991   -1.5088    0.0000 C   0  0
    6.5004   -0.7628    0.0000 C   0  0
    7.7971   -1.5169    0.0000 C   0  0
    9.0985   -0.7709    0.0000 Cl  0  0
    7.7925   -3.0169    0.0000 C   0  0
    9.0892   -3.7709    0.0000 Cl  0  0
    6.4911   -3.7628    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  4 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
29602

> <plate>
HYCPK24637

> <well>
K18

> <supplier_cmpd_name>
Saredutant

> <ctcr_id>
14729

> <supplier_cmpd_id>
HY-106910

> <smiles>
CN(C[C@@H](CCN1CCC(CC1)(NC(=O)C)c2ccccc2)c3ccc(Cl)c(Cl)c3)C(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SR 48968","SR 48968C",HY-106910,Saredutant,Saredutant}

> <pdid>
PD048700

> <targets>
{Neurokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    7.5987    3.4292    0.0000 Cl  0  0
    5.0987    3.4292    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.2234    6.6267    0.0000 C   0  0
    0.7552    8.0517    0.0000 C   0  0
   -0.7131    8.3588    0.0000 C   0  0
   -1.7131    7.2408    0.0000 N   0  0
   -1.2449    5.8157    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  2  0
 15 16  1  0
 16 17  1  0
 17  6  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  4  1  0
M  END
> <name>
CCI_2022

> <id>
29603

> <plate>
HYCPK24644

> <well>
J12

> <supplier_cmpd_name>
Peldesine (dihydrochloride)

> <ctcr_id>
15692

> <supplier_cmpd_id>
HY-106934A

> <smiles>
Cl.Cl.NC1=Nc2c(Cc3cccnc3)c[nH]c2C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BCX 34 (dihydrochloride)",HY-106934A,"Peldesine (dihydrochloride)","Peldesine (dihydrochloride)"}

> <pdid>

> <targets>
{HIV,Nucleoside Antimetabolite/Analog}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
  -12.6468  -12.2586    0.0000 C   0  0
  -11.1802  -11.9440    0.0000 C   0  0
  -10.1744  -13.0568    0.0000 C   0  0
   -8.7078  -12.7422    0.0000 C   0  0
   -8.2469  -11.3148    0.0000 C   0  0
   -9.2527  -10.2019    0.0000 C   0  0
  -10.7193  -10.5165    0.0000 C   0  0
   -6.7795  -11.0000    0.0000 C   0  0
   -5.3121  -10.6852    0.0000 C   0  0
   -3.8471  -10.3709    0.0000 C   0  0
   -2.7305  -11.3725    0.0000 C   0  0
   -1.4329  -10.6201    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -3.2396   -8.9995    0.0000 S   0  0
   -0.7600   -8.0526    0.0000 S   0  0
    0.7077   -8.3622    0.0000 O   0  0
    0.2421   -6.9365    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2457   -5.8153    0.0000 C   0  0
    2.2461   -4.6976    0.0000 O   0  0
    1.7140   -7.2404    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
 19 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
29604

> <plate>
HYCPK24633

> <well>
L10

> <supplier_cmpd_name>
S 3304

> <ctcr_id>
14002

> <supplier_cmpd_id>
HY-106992

> <smiles>
Cc1ccc(cc1)C#Cc2ccc(s2)S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106992,"S 3304","S 3304"}

> <pdid>
PD058651

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0136   -6.0070    0.0000 N   0  0
   -0.0210   -7.5078    0.0000 S   0  0
   -1.3239   -8.2510    0.0000 O   0  0
   -1.3162   -6.7513    0.0000 O   0  0
    1.2746   -8.2655    0.0000 C   0  0
    1.2672   -9.7663    0.0000 C   0  0
    2.5628  -10.5239    0.0000 C   0  0
    2.5576  -12.0239    0.0000 C   0  0
    3.8540  -12.7785    0.0000 C   0  0
    5.1557  -12.0330    0.0000 C   0  0
    5.1609  -10.5330    0.0000 C   0  0
    3.8645   -9.7785    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 N   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 N   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5984   -1.4941    0.0000 O   0  0
   -3.8959   -0.7415    0.0000 C   0  0
   -5.2095   -5.9863    0.0000 C   0  0
   -5.2172   -7.4864    0.0000 N   0  0
   -6.5200   -8.2298    0.0000 C   0  0
   -7.8152   -7.4733    0.0000 C   0  0
   -7.8076   -5.9733    0.0000 C   0  0
   -6.5048   -5.2298    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
29605

> <plate>
HYCPK24640

> <well>
O11

> <supplier_cmpd_name>
Nebentan

> <ctcr_id>
15243

> <supplier_cmpd_id>
HY-106994

> <smiles>
COc1ccccc1Oc2c(NS(=O)(=O)\C=C\c3ccccc3)nc(nc2OC)c4ncccn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"YM598 (free base)",HY-106994,Nebentan,Nebentan}

> <pdid>
PD156806

> <targets>
{Endothelin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.3400    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0  2  0  0  0
   -7.0507    4.9179    0.0000 C   0  0
   -6.0313    6.0183    0.0000 O   0  0
   -8.5132    5.2510    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 13 20  1  0
 20  8  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  3
 23  6  1  0
 23 24  1  0
 24  3  1  0
M  END
> <name>
CCI_2022

> <id>
29606

> <plate>
HYCPK24642

> <well>
F20

> <supplier_cmpd_name>
MAP4343

> <ctcr_id>
15400

> <supplier_cmpd_id>
HY-107116

> <smiles>
CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3CC=C2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107116,MAP4343,MAP4343}

> <pdid>
PD156810

> <targets>
{Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
    1.2149   -3.8587    0.0000 S   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.6337   -6.4985    0.0000 N   0  0
    3.1265   -6.3433    0.0000 C   0  0
    4.0093   -7.5560    0.0000 C   0  0
    5.5010   -7.3979    0.0000 C   0  0
    6.1098   -6.0270    0.0000 C   0  0
    5.2271   -4.8143    0.0000 C   0  0
    3.7354   -4.9724    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6374   -3.3926    0.0000 C   0  0
   -3.6713   -4.4819    0.0000 C   0  0
   -5.1286   -4.1267    0.0000 C   0  0
   -5.5498   -2.6871    0.0000 C   0  0
   -4.5135   -1.6025    0.0000 C   0  0
   -3.0562   -1.9577    0.0000 C   0  0
   -2.0202   -0.8717    0.0000 O   0  0
   -2.4416    0.5679    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  2  3
 20  9  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
29607

> <plate>
HYCPK24636

> <well>
F16

> <supplier_cmpd_name>
JNJ-10229570

> <ctcr_id>
14514

> <supplier_cmpd_id>
HY-107139

> <smiles>
COc1ccccc1N2S\C(=N/c3ccccc3)\N=C2c4ccccc4OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107139,JNJ-10229570,JNJ-10229570}

> <pdid>
PD102597

> <targets>
{Melanocortin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   12.5949    4.6909    0.0000 C   0  0
   11.9895    3.3185    0.0000 N   0  0
   12.7440    2.0221    0.0000 N   0  0
   11.7442    0.9039    0.0000 C   0  0
   12.0524   -0.5641    0.0000 O   0  0
   10.3907    1.5203    0.0000 C   0  0
   10.5234    3.0016    0.0000 C   0  0
    9.3993    3.9948    0.0000 C   0  0
    9.0920    0.7680    0.0000 C   0  0
    9.0945   -0.7320    0.0000 O   0  0
    7.7907    1.5158    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -6.4927   -5.2593    0.0000 C   0  0
   -6.4902   -6.7591    0.0000 C   0  0
   -5.1902   -7.5070    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 F   0  0
    6.4972   -0.7364    0.0000 C   0  0
   14.2371    1.8704    0.0000 C   0  0
   15.1997    3.0142    0.0000 C   0  0
   16.6764    2.7507    0.0000 C   0  0
   17.1865    1.3401    0.0000 C   0  0
   16.2200    0.1930    0.0000 C   0  0
   14.7433    0.4565    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 23 30  2  0
 30 31  1  0
 31 32  2  0
 32 17  1  0
 32 21  1  0
 15 33  1  0
 33 34  1  0
 33 35  2  0
 35 12  1  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
29608

> <plate>
HYCPK24639

> <well>
B3

> <supplier_cmpd_name>
Ningetinib

> <ctcr_id>
14958

> <supplier_cmpd_id>
HY-107145A

> <smiles>
CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107145A,Ningetinib,Ningetinib}

> <pdid>
PD077992

> <targets>
{c-Met/HGFR,TAM Receptor,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 77 77  0  0  1  0            999 V2000
   25.9258  -42.0730    0.0000 C   0  0
   24.6283  -41.3203    0.0000 C   0  0
   24.6305  -39.8195    0.0000 C   0  0
   23.3323  -39.0664    0.0000 C   0  0
   23.3344  -37.5656    0.0000 C   0  0
   22.0362  -36.8125    0.0000 C   0  0
   22.0383  -35.3117    0.0000 C   0  0
   20.7401  -34.5586    0.0000 C   0  0
   20.7423  -33.0578    0.0000 C   0  0
   19.4441  -32.3047    0.0000 C   0  0
   19.4462  -30.8039    0.0000 C   0  0
   18.1480  -30.0508    0.0000 C   0  0
   18.1501  -28.5500    0.0000 C   0  0
   16.8519  -27.7969    0.0000 C   0  0
   16.8540  -26.2961    0.0000 C   0  0
   15.5558  -25.5430    0.0000 C   0  0
   14.2555  -26.2907    0.0000 O   0  0
   15.5580  -24.0422    0.0000 N   0  0
   14.2598  -23.2891    0.0000 C   0  0  1  0  0  0
   12.9602  -24.0399    0.0000 C   0  0
   12.9598  -25.5407    0.0000 C   0  0
   11.6603  -26.2915    0.0000 C   0  0
   11.6598  -27.7924    0.0000 C   0  0
   10.3610  -28.5428    0.0000 N   0  0
   14.2619  -21.7882    0.0000 C   0  0
   15.5622  -21.0405    0.0000 O   0  0
   12.9637  -21.0352    0.0000 N   0  0
   12.9658  -19.5343    0.0000 C   0  0  1  0  0  0
   14.2684  -18.7889    0.0000 C   0  0
   15.5658  -19.5434    0.0000 C   0  0
   16.8684  -18.7979    0.0000 C   0  0
   18.1658  -19.5524    0.0000 C   0  0
   19.4676  -18.8074    0.0000 N   0  0
   11.6676  -18.7813    0.0000 C   0  0
   10.3673  -19.5290    0.0000 O   0  0
   11.6698  -17.2804    0.0000 N   0  0
   10.3716  -16.5273    0.0000 C   0  0  1  0  0  0
    9.0720  -17.2782    0.0000 C   0  0
    9.0716  -18.7782    0.0000 O   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 O   0  0
    9.0755  -14.2734    0.0000 N   0  0
    9.0776  -12.7726    0.0000 C   0  0  1  0  0  0
   10.3802  -12.0271    0.0000 C   0  0
   11.6776  -12.7817    0.0000 C   0  0
   12.9802  -12.0362    0.0000 C   0  0
   14.2776  -12.7907    0.0000 N   0  0
   15.5801  -12.0452    0.0000 C   0  0
   16.8768  -12.7993    0.0000 N   0  0
   15.5854  -10.5452    0.0000 N   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    5.1830  -10.5134    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.3524   -7.7663    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4920   -5.2654    0.0000 C   0  0
    7.7894   -6.0199    0.0000 C   0  0
    9.0912   -5.2749    0.0000 C   0  0
    7.7859   -7.0199    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  2  0
 34 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 43 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  2  0
 56 58  1  0
 59 58  1  6
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 59 64  1  0
 64 65  2  0
 64 66  1  0
 67 66  1  6
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 67 75  1  0
 75 76  2  0
 75 77  1  0
M  END
> <name>
CCI_2022

> <id>
29609

> <plate>
HYCPK24640

> <well>
E15

> <supplier_cmpd_name>
PZ-128

> <ctcr_id>
15146

> <supplier_cmpd_id>
HY-107146

> <smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{P1pal-7,HY-107146,PZ-128,PZ-128}

> <pdid>
PD058913

> <targets>
{Protease-Activated Receptor (PAR)}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
   -8.7961    2.4157    0.0000 C   0  0
   -7.3039    2.5680    0.0000 N   0  0
   -6.5500    3.8648    0.0000 C   0  0
   -5.0837    3.5485    0.0000 C   0  0  2  0  0  0
   -3.7219    2.9336    0.0000 C   0  0  1  0  0  0
   -2.2397    3.0881    0.0000 C   0  0
   -1.6272    4.4583    0.0000 N   0  0
   -0.1340    4.6094    0.0000 C   0  0
    0.7442    3.3924    0.0000 C   0  0
    2.2368    3.5412    0.0000 C   0  0
    3.1121    2.3230    0.0000 C   0  0
    2.4948    0.9560    0.0000 C   0  0
    3.3700   -0.2622    0.0000 F   0  0
    1.0022    0.8070    0.0000 C   0  0
    0.3849   -0.5601    0.0000 Cl  0  0
    0.1269    2.0252    0.0000 C   0  0
   -2.5055    5.6753    0.0000 C   0  0
   -1.8905    7.0435    0.0000 O   0  0
   -3.9987    5.5242    0.0000 C   0  0
   -4.9786    6.6430    0.0000 C   0  0
   -6.3500    6.0354    0.0000 N   0  0
   -7.6477    6.7878    0.0000 C   0  0
   -6.1959    4.5433    0.0000 C   0  0
   -4.7293    4.2288    0.0000 N   0  0
   -4.9314    2.0563    0.0000 C   0  0  2  0  0  0
   -6.3035    1.4503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 19  1  0
  5 25  1  0
 25  4  1  0
 25 26  1  6
 26  2  1  0
M  END
> <name>
CCI_2022

> <id>
29610

> <plate>
HYCPK24640

> <well>
H8

> <supplier_cmpd_name>
PF-03463275

> <ctcr_id>
15188

> <supplier_cmpd_id>
HY-10716A

> <smiles>
CN1C[C@@H]2[C@@H](CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C)cn4)[C@@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10716A,PF-03463275,PF-03463275}

> <pdid>
PD046728

> <targets>
{GlyT}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 55 61  0  0  1  0            999 V2000
   -5.0852    7.0137    0.0000 C   0  0
   -3.7717    7.7380    0.0000 O   0  0
   -2.4864    6.9630    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -1.2351    4.6859    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  1  0  0  0
    1.4256    7.6306    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0
   -1.1402    9.1851    0.0000 O   0  0
   -1.2647    3.1854    0.0000 O   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0
    4.9386   -8.9977    0.0000 N   0  0
    3.6394   -9.7474    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    6.1800    0.0000    0.0000 C   0  0  1  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    7.4100    4.0000    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 O   0  0
   11.1805    1.6968    0.0000 C   0  0
   11.1944    0.1953    0.0000 C   0  0
   12.5002   -0.5430    0.0000 C   0  0
   13.7924    0.2187    0.0000 C   0  0
   13.7789    1.7186    0.0000 C   0  0
   12.4732    2.4569    0.0000 C   0  0
    7.4100    0.7000    0.0000 C   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  3  1  0
  9 10  1  0
  5 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  3
 27 26  1  6
 27 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  1
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 12  1  0
 36 37  1  0
 33 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 39  1  0
 44 46  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 39 52  1  0
 52 31  1  0
 27 53  1  0
 53 18  1  0
 53 21  1  0
 53 54  1  6
 25 55  1  0
M  END
> <name>
CCI_2022

> <id>
29611

> <plate>
HYCPK24644

> <well>
I6

> <supplier_cmpd_name>
Selamectin

> <ctcr_id>
3458

> <supplier_cmpd_id>
HY-107212

> <smiles>
CO[C@H]1CC(O[C@@H](C)C1O)O[C@H]/2[C@@H](C)/C=C/C=C/3CO[C@@H]4\C(=N/O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2C)O[C@@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)C5)[C@]34O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{nematocide}

> <synonyms>
{selamectin,165108-07-6,165108076,BSPBio_003213,BSPBio003213,BSPBio-003213,"BSPBio 003213",SPECTRUM1503720,CHEMBL3039369,HMS1922G18,HMS2093I17,Pharmakon1600-01503720,Pharmakon160001503720,CCG-39361,CC
G39361,NSC758615,NSC-758615,AB01562992_01,AB0156299201,AB01562992-01,"AB01562992 01",SR-05000002071,SR05000002071,SR-05000002071-1,SR050000020711,BRD-A40622617-001-02-1,BRDA40622617001021,BRD-A5856498
3-001-03-8,BRDA58564983001038,T4059,T0124,1503720,Selamectin,SELAMECTIN}

> <pdid>
PD012889

> <targets>
{Chloride Channel,Parasite,P-glycoprotein}

> <classes>
{antiparasitic,antimite,Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{16667695}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 N   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  8 16  1  0
 16 17  2  0
 17  5  1  0
 17 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
M  END
> <name>
CCI_2022

> <id>
29612

> <plate>
HYCPK24644

> <well>
K6

> <supplier_cmpd_name>
Azosemide

> <ctcr_id>
15707

> <supplier_cmpd_id>
HY-107321

> <smiles>
NS(=O)(=O)c1cc(c(NCc2cccs2)cc1Cl)c3nnn[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107321,Azosemide,Azosemide}

> <pdid>
PD014264

> <targets>
{NKCC}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5793   -0.0316    0.0000 C   0  0
   -1.2626    2.2300    0.0000 C   0  0
    0.0361    2.9805    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12  4  1  0
 11 13  1  1
 13 14  2  0
 13 15  1  0
M  END
> <name>
CCI_2022

> <id>
29613

> <plate>
HYCPK24640

> <well>
I6

> <supplier_cmpd_name>
²-Elemene

> <ctcr_id>
15197

> <supplier_cmpd_id>
HY-107324

> <smiles>
CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(=C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(-)-²-Elemene,Levo-²-elemene,HY-107324,²-Elemene,²-Elemene}

> <pdid>
PD044694

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
   10.2876   -4.4920    0.0000 Cl  0  0
    6.4997    0.7410    0.0000 C   0  0
    5.1994   -0.0068    0.0000 C   0  0
    3.8983   -0.7549    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 O   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -7.8061   -5.9891    0.0000 O   0  0
   -7.8091   -7.4899    0.0000 C   0  0
   -9.1099   -8.2385    0.0000 C   0  0
   -9.1152   -9.7385    0.0000 C   0  0
  -10.4168  -10.4840    0.0000 C   0  0
  -11.7132   -9.7296    0.0000 C   0  0
  -11.7081   -8.2296    0.0000 C   0  0
  -13.0046   -7.4752    0.0000 F   0  0
  -10.4065   -7.4841    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -7.7966   -2.9860    0.0000 Cl  0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 30  1  0
 27 37  1  0
 37 38  1  0
 37 39  2  0
 39 24  1  0
 22 40  1  0
 40 18  1  0
 40 41  2  0
 41 15  1  0
M  END
> <name>
CCI_2022

> <id>
29614

> <plate>
HYCPK24645

> <well>
E16

> <supplier_cmpd_name>
Epertinib (hydrochloride)

> <ctcr_id>
15788

> <supplier_cmpd_id>
HY-107367A

> <smiles>
Cl.CC#C\C(=N/OC[C@H]1COCCN1)\c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"S-22611 (hydrochloride)",HY-107367A,"Epertinib (hydrochloride)","Epertinib (hydrochloride)"}

> <pdid>
PD117650

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17  9  1  0
M  END
> <name>
CCI_2022

> <id>
29615

> <plate>
HYCPK24637

> <well>
B16

> <supplier_cmpd_name>
Tetrahydrobiopterin

> <ctcr_id>
14637

> <supplier_cmpd_id>
HY-107383

> <smiles>
CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(Rac)-Sapropterin,HY-107383,Tetrahydrobiopterin,Tetrahydrobiopterin}

> <pdid>
PD010081

> <targets>
{Endogenous Metabolite,NO Synthase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    7.6891   -2.0037    0.0000 Cl  0  0
    3.8933   -3.7547    0.0000 C   0  0
    2.5952   -3.0030    0.0000 N   0  0
    2.5977   -1.5021    0.0000 C   0  0  2  0  0  0
    3.8983   -0.7531    0.0000 C   0  0
    3.9008    0.7478    0.0000 N   0  0
    5.1139    1.6081    0.0000 C   0  0
    4.6498    3.0345    0.0000 C   0  0
    3.1498    3.0339    0.0000 C   0  0  2  0  0  0
    2.2677    4.2471    0.0000 O   0  0
    2.6869    1.6071    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2947   -3.7520    0.0000 C   0  0
   -0.0033   -3.0003    0.0000 O   0  0
    1.2922   -5.2528    0.0000 C   0  0
   -0.0083   -6.0019    0.0000 C   0  0
   -0.0130   -7.5019    0.0000 C   0  0
   -1.3143   -8.2480    0.0000 C   0  0
   -2.6111   -7.4940    0.0000 C   0  0
   -2.6065   -5.9940    0.0000 C   0  0
   -1.3051   -5.2480    0.0000 C   0  0
    2.5909   -6.0050    0.0000 C   0  0
    2.5910   -7.5051    0.0000 C   0  0
    3.8901   -8.2550    0.0000 C   0  0
    5.1891   -7.5050    0.0000 C   0  0
    5.1891   -6.0050    0.0000 C   0  0
    3.8900   -5.2550    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29616

> <plate>
HYCPK24636

> <well>
J10

> <supplier_cmpd_name>
Asimadoline (hydrochloride)

> <ctcr_id>
16015

> <supplier_cmpd_id>
HY-107384A

> <smiles>
Cl.CN([C@H](CN1CC[C@H](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EMD-61753 (hydrochloride)",HY-107384A,"Asimadoline (hydrochloride)","Asimadoline (hydrochloride)"}

> <pdid>
PD008651

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -0.8503   -8.0380    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -2.7614   -6.2783    0.0000 C   0  0
   -2.3137   -7.7098    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 N   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -0.0031    7.5008    0.0000 C   0  0
   -1.3033    8.2490    0.0000 O   0  0
    1.2946    8.2531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 20 22  1  0
 22 12  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25  8  1  0
 25 11  1  0
 25 26  1  6
 17 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
CCI_2022

> <id>
29617

> <plate>
HYCPK24633

> <well>
H16

> <supplier_cmpd_name>
Epristeride

> <ctcr_id>
13964

> <supplier_cmpd_id>
HY-107385

> <smiles>
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ONO-9302,SKF105657,HY-107385,Epristeride,Epristeride}

> <pdid>
PD014001

> <targets>
{5 alpha Reductase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0
   -2.5909   -7.5009    0.0000 F   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 C   0  0
   -6.4971   -0.7455    0.0000 N   0  0
   -7.8506   -1.3618    0.0000 C   0  0
   -8.8505   -0.2436    0.0000 C   0  0
   -8.0959    1.0528    0.0000 C   0  0
   -6.6298    0.7358    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 10 18  1  0
 18  6  1  0
 18 19  2  0
 19  3  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <name>
CCI_2022

> <id>
29618

> <plate>
HYCPK24637

> <well>
B12

> <supplier_cmpd_name>
AX-024

> <ctcr_id>
16029

> <supplier_cmpd_id>
HY-107390

> <smiles>
COc1ccc2OCC(=C(c3ccc(F)cc3)c2c1)CN4CCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107390,AX-024,AX-024}

> <pdid>
PD102587

> <targets>
{IFNAR,Interleukin Related,TNF Receptor}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    8.9930   -0.1413    0.0000 Cl  0  0
    6.4924   -3.7566    0.0000 F   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 C   0  0
    3.8963    3.7531    0.0000 O   0  0
    3.8941    5.2531    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 12 25  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
29619

> <plate>
HYCPK24637

> <well>
B10

> <supplier_cmpd_name>
AX-024 hydrochloride

> <ctcr_id>
11944

> <supplier_cmpd_id>
HY-107390A

> <smiles>
Cl.Fc1ccc(cc1)C=3c4cc(ccc4OCC=3CN2CCCC2)OC

> <pd_targets>
{CD3E}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","CD molecules"}

> <pathway_reactome>
{"Immune System","Adaptive Immune System","Costimulation by the CD28 family","PD-1 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"cytokine production inhibitor"}

> <synonyms>
{"X024 HC","AX-024 hydrochloride","AX024 hydrochloride","AX-024 HCl","AX024 HCl",1704801-24-0,1704801240,"1704801-24-0 (HCl)","1704801240 (HCl)",SCHEMBL21294284,BCP30050,s6727,CS-8002,CS8002,HY-107390
A,HY107390A,BS-16035,BS16035,AK00792995,"AX-024 HCl;AX 024 HCl;AX024 HCl;AX024 hydrochloride ;AX 024 hydrochloride","AX024 HCl;AX 024 HCl;AX024 HCl;AX024 hydrochloride ;AX 024 hydrochloride",T4403}

> <pdid>
PD102587

> <targets>
{IL-6,TNF¦Á,IFN-¦Ã,IL-10,IL-17A,IFNAR,Interleukin Related,TNF Receptor}

> <classes>
{Immunology/Inflammation,Apoptosis}

> <pubchem_cids>
{129909862}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    9.0866   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8904   -8.2609    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    0.0406   -2.9149    0.0000 C   0  0
   -1.3929   -3.3565    0.0000 C   0  0
   -1.9414   -4.7526    0.0000 C   0  0
   -1.1919   -6.0519    0.0000 C   0  0
    0.2913   -6.2760    0.0000 C   0  0
    1.3912   -5.2562    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    6.4886   -3.7610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 16 24  2  0
 24 12  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 25  1  0
  6 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
M  END
> <name>
CCI_2022

> <id>
29620

> <plate>
HYCPK24633

> <well>
F4

> <supplier_cmpd_name>
YM-750

> <ctcr_id>
13948

> <supplier_cmpd_id>
HY-107396

> <smiles>
Cc1cc(C)c(NC(=O)N(Cc2ccc3c(Cc4ccccc34)c2)C5CCCCCC5)c(C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107396,YM-750,YM-750}

> <pdid>
PD017776

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6020   -5.9998    0.0000 C   0  0
    2.6023   -7.5007    0.0000 C   0  0
    1.3031   -8.2521    0.0000 C   0  0
    1.3034   -9.7521    0.0000 O   0  0
    0.0037   -7.5027    0.0000 O   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5627    0.0004    0.0000 C   0  0
   -3.8792    2.2803    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25  4  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
29621

> <plate>
HYCPK24634

> <well>
E7

> <supplier_cmpd_name>
CD3254

> <ctcr_id>
14115

> <supplier_cmpd_id>
HY-107399

> <smiles>
Cc1cc2c(cc1c3cc(\C=C/C(=O)O)ccc3O)C(C)(C)CCC2(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107399,CD3254,CD3254}

> <pdid>
PD043985

> <targets>
{RAR/RXR}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.4883   -6.7611    0.0000 N   0  0
    5.1901   -6.0096    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
    2.5909   -6.0072    0.0000 C   0  0
    2.5897   -7.5072    0.0000 C   0  0
    1.2900   -8.2562    0.0000 C   0  0
   -0.0084   -7.5052    0.0000 C   0  0
   -0.0072   -6.0052    0.0000 C   0  0
    1.2924   -5.2562    0.0000 C   0  0
    5.1918   -4.5091    0.0000 C   0  0
    6.4899   -5.2607    0.0000 C   0  0
    7.7899   -4.5124    0.0000 C   0  0
    7.7918   -3.0124    0.0000 C   0  0
    6.4937   -2.2607    0.0000 C   0  0
    5.1937   -3.0091    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  3 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29622

> <plate>
HYCPK24635

> <well>
K16

> <supplier_cmpd_name>
SC-26196

> <ctcr_id>
14390

> <supplier_cmpd_id>
HY-107410

> <smiles>
N#CC(CCCN1CCN(CC1)\N=C\c2cccnc2)(c3ccccc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107410,SC-26196,SC-26196}

> <pdid>
PD016433

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7547    0.0000 C   0  0
   -1.2938    5.2548    0.0000 C   0  0
   -2.5923    6.0056    0.0000 C   0  0
   -3.8919    5.2564    0.0000 C   0  0
   -3.8928    3.7564    0.0000 C   0  0
   -2.5943    3.0056    0.0000 C   0  0
   -5.1927    6.0050    0.0000 B   0  0
   -6.4911    5.2540    0.0000 O   0  0
   -5.1943    7.5050    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8990   -0.7562    0.0000 C   0  0
   -5.1976   -1.5070    0.0000 C   0  0
   -6.4972   -0.7578    0.0000 C   0  0
   -6.4982    0.7422    0.0000 C   0  0
   -5.1996    1.4930    0.0000 C   0  0
   -3.9001    0.7439    0.0000 C   0  0
   -7.7969    1.4944    0.0000 B   0  0
   -7.7957    2.9944    0.0000 O   0  0
   -9.0967    0.7458    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 17 28  1  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
29623

> <plate>
HYCPK24634

> <well>
C7

> <supplier_cmpd_name>
Proteasome inhibitor IX

> <ctcr_id>
14089

> <supplier_cmpd_id>
HY-107412

> <smiles>
CN1C\C(=C\c2ccc(cc2)B(O)O)\C(=O)\C(=C/c3ccc(cc3)B(O)O)\C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PS-IX,AM114,HY-107412,"Proteasome inhibitor IX","Proteasome inhibitor IX"}

> <pdid>
PD070448

> <targets>
{Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5533    4.4223    0.0000 N   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  4  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
29624

> <plate>
HYCPK24644

> <well>
K16

> <supplier_cmpd_name>
SKA-121

> <ctcr_id>
15701

> <supplier_cmpd_id>
HY-107414

> <smiles>
Cc1cc2nc(N)oc2c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107414,SKA-121,SKA-121}

> <pdid>
PD051617

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 48  0  0  1  0            999 V2000
    2.9335   -7.3955    0.0000 F   0  0
    3.8726   -7.7391    0.0000 C   0  0
    5.0230   -6.7765    0.0000 F   0  0
    3.6144   -6.2615    0.0000 F   0  0
    4.1317   -9.2174    0.0000 O   0  0
    5.5411   -9.7331    0.0000 C   0  0
    6.6911   -8.7700    0.0000 C   0  0
    8.1002   -9.2843    0.0000 C   0  0
    8.3593  -10.7617    0.0000 C   0  0
    7.2094  -11.7249    0.0000 C   0  0
    5.8003  -11.2053    0.0000 C   0  0
    4.7299  -12.2572    0.0000 C   0  0
    3.2490  -12.0185    0.0000 N   0  0
    2.5644  -13.3532    0.0000 O   0  0
    3.6222  -14.4167    0.0000 C   0  0
    3.3922  -15.8997    0.0000 C   0  0
    3.8211  -17.2507    0.0000 C   0  0
    2.3671  -16.8821    0.0000 C   0  0
    4.9411  -13.7294    0.0000 C   0  0
    6.2779  -14.4117    0.0000 C   0  0
    7.5377  -13.5959    0.0000 O   0  0
    8.8656  -14.2720    0.0000 C   0  0  2  0  0  0
   10.0956  -14.4501    0.0000 C   0  0
   11.6120  -13.5027    0.0000 C   0  0  1  0  0  0
   12.5253  -14.5691    0.0000 N   0  0
   13.8117  -15.3419    0.0000 C   0  0
   15.1924  -14.7556    0.0000 N   0  0
   16.1759  -15.8871    0.0000 C   0  0
   17.6757  -15.9131    0.0000 C   0  0
   18.4481  -14.6273    0.0000 F   0  0
   18.4031  -17.2250    0.0000 C   0  0
   17.6306  -18.5108    0.0000 C   0  0
   18.3557  -19.8249    0.0000 C   0  0
   19.8554  -19.8535    0.0000 O   0  0
   17.5815  -21.1096    0.0000 O   0  0
   16.1309  -18.4848    0.0000 C   0  0
   15.4035  -17.1730    0.0000 C   0  0
   13.9426  -16.8361    0.0000 S   0  0
   11.2482  -14.5045    0.0000 C   0  0  2  0  0  0
   11.1189  -13.0578    0.0000 C   0  0
   11.7263  -11.8608    0.0000 C   0  0
    9.8750  -15.4055    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
  6 11  2  3
 11 10  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 15 19  2  3
 19 12  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  2  3
 37 28  1  0
 37 38  1  0
 38 26  1  0
 25 39  1  0
 39 40  1  1
 40 41  1  0
 41 24  1  0
 39 42  1  0
 42 22  1  0
M  END
> <name>
CCI_2022

> <id>
29625

> <plate>
HYCPK24641

> <well>
N18

> <supplier_cmpd_name>
Tropifexor

> <ctcr_id>
11853

> <supplier_cmpd_id>
HY-107418

> <smiles>
FC(F)(F)OC(C=CC=C1)=C1C2=NOC(C3CC3)=C2CO[C@@H]4C[C@H]5N(C6=NC7=C(F)C=C(C(O)=O)C=C7S6)[C@H](CC5)C4

> <pd_targets>
{NR1H4}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholeste
rol"}

> <broad_targets>
{}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{Tropifexor,1383816-29-2,1383816292,LJN452,"Tropifexor (LJN452)",NVP-LJN452-NXA,NVPLJN452NXA,LJN-452,UNII-NMZ08KM76Z,UNIINMZ08KM76Z,NMZ08KM76Z,"Tropifexor (USAN)","Tropifexor (INN)","LJN452; Tropifexo
r","Tropifexor (USAN:INN)",GTPL9725,CHEMBL4298169,SCHEMBL17848159,SCHEMBL19178329,SC,T4379}

> <pdid>
PD076515

> <targets>
{FXR,Autophagy}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{121418176}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -0.0379  -10.4933    0.0000 C   0  0
    1.2648   -9.7497    0.0000 C   0  0
    1.2731   -8.2489    0.0000 N   0  0
   -0.0243   -7.4944    0.0000 C   0  0
   -1.3262   -8.2395    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    3.8716   -8.2615    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 20 29  2  0
 29 13  1  0
 11 30  1  0
 30 31  2  0
 31  8  1  0
M  END
> <name>
CCI_2022

> <id>
29626

> <plate>
HYCPK24642

> <well>
A18

> <supplier_cmpd_name>
NU6140

> <ctcr_id>
968

> <supplier_cmpd_id>
HY-107419

> <smiles>
CCN(CC)C(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NU6140,444723-13-1,444723131,"Cdk2 Inhibitor IV, NU6140","Cdk2 inhibitor IV","NU 6140",CHEMBL1802728,"4-((6-(cyclohexylmethoxy)-7H-purin-2-yl)amino)-N,N-diethylbenzamide","4((6(cyclohexylmethoxy)7Hpu
rin2yl)amino)N,Ndiethylbenzamide","4-((6-(cyclohexylmethoxy)-1H-purin-2-yl)amino)-N,N-diethylbenzamide","4((6(cyclohexylmethoxy)1Hpurin2yl)amino)N,Ndiethylbenzamide",4-((6-(Cyclohexy,4((6(Cyclohexy,"E
MD 238804",238804}

> <pdid>

> <targets>
{Aurora Kinase,CDK}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{10202471}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -6.5006    3.7261    0.0000 O   0  0
   -5.1903    1.4820    0.0000 N   0  0
   -6.3979    0.6138    0.0000 C   0  0
   -5.9244   -0.8095    0.0000 C   0  0  1  0  0  0
   -6.7977   -2.0291    0.0000 O   0  0
   -4.4245   -0.7991    0.0000 C   0  0  2  0  0  0
   -3.8311   -1.6040    0.0000 F   0  0
   -3.9709    0.6306    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.4646   -2.0008    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 15  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
29627

> <plate>
HYCPK24641

> <well>
B21

> <supplier_cmpd_name>
PAT-1251

> <ctcr_id>
15274

> <supplier_cmpd_id>
HY-107422

> <smiles>
NCc1cc(Oc2cccc(c2)C(=O)N3C[C@@H](O)[C@H](F)C3)nc(c1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107422,PAT-1251,PAT-1251}

> <pdid>
PD102560

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1796   -0.5190    0.0000 S   0  0
   -3.7691    0.8603    0.0000 C   0  0
   -5.1878    1.3441    0.0000 C   0  0
   -5.4777    2.8158    0.0000 C   0  0
   -4.3481    3.8028    0.0000 C   0  0
   -4.6380    5.2745    0.0000 N   0  0
   -3.5084    6.2614    0.0000 C   0  0
   -2.0889    5.7766    0.0000 C   0  0
   -1.7990    4.3049    0.0000 C   0  0
   -2.9286    3.3179    0.0000 C   0  0
   -2.6395    1.8472    0.0000 C   0  0
   -3.7984    7.7339    0.0000 C   0  0
   -5.2171    8.2210    0.0000 C   0  0
   -5.5047    9.6932    0.0000 C   0  0
   -4.3735   10.6783    0.0000 C   0  0
   -4.6611   12.1505    0.0000 C   0  0
   -2.9548   10.1913    0.0000 N   0  0
   -2.6672    8.7191    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 17  5  1  0
 17  8  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
  6 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  1  0
M  END
> <name>
CCI_2022

> <id>
29628

> <plate>
HYCPK24644

> <well>
A16

> <supplier_cmpd_name>
PF-3644022

> <ctcr_id>
15623

> <supplier_cmpd_id>
HY-107427

> <smiles>
C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107427,PF-3644022,PF-3644022}

> <pdid>
PD003270

> <targets>
{MAPKAPK2 (MK2),p38 MAPK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
29629

> <plate>
HYCPK24640

> <well>
O22

> <supplier_cmpd_name>
Diphenylpyraline

> <ctcr_id>
16103

> <supplier_cmpd_id>
HY-107431

> <smiles>
CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107431,Diphenylpyraline,Diphenylpyraline}

> <pdid>
PD009779

> <targets>
{Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    7.6894   -1.2963    0.0000 Cl  0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.3400    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0
   -7.0553    4.9184    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 20 25  1  0
 25 15  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  3
 28 13  1  0
 28 29  1  0
 29 10  1  0
M  END
> <name>
CCI_2022

> <id>
29630

> <plate>
HYCPK24636

> <well>
H13

> <supplier_cmpd_name>
U18666A

> <ctcr_id>
14532

> <supplier_cmpd_id>
HY-107433

> <smiles>
Cl.CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107433,U18666A,U18666A}

> <pdid>
PD043552

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1484   -0.7186    0.0000 C   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 C   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
   -7.5847   -1.4953    0.0000 C   0  0
   -8.5494   -0.3466    0.0000 O   0  0
   -8.0976   -2.9049    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.0157    5.5663    0.0000 C   0  0
   -0.2034    4.6923    0.0000 C   0  0
    0.9387    7.0643    0.0000 C   0  0
    2.2550    6.4113    0.0000 C   0  0
    3.6065    5.7605    0.0000 C   0  0
    3.7186    4.2647    0.0000 C   0  0
    3.7954    2.7666    0.0000 C   0  0
    4.9378    5.1385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 20  1  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31  5  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
29631

> <plate>
HYCPK24641

> <well>
E21

> <supplier_cmpd_name>
LE135

> <ctcr_id>
8341

> <supplier_cmpd_id>
HY-107436

> <smiles>
CN1c2cc3c(cc2N=C(c4ccc(cc4)C(O)=O)c5ccccc15)C(C)(C)CCC3(C)C

> <pd_targets>
{TSHR,RORC,MAPK1,RARB,MAPT,LEF,TP53,RARA,RECQL,KMT2A,MEN1,BLM,FTL}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Family A G protein-coupled receptor","Nuclear receptor",Protease,Kinase,Read
er,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cysteine protease","Protein Kinase","Metallo protease",Bromodomain,"Glycohormone receptor","Nuclear hormone receptor subfa
mily 1 group F","Cysteine protease CA clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group B","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F member 
3","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group B member 2","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group B 
member 1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK
3,"CLK families","1B. Retinoic acid receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Immune System","Neuronal System","Cell Cycle","Metabolism of proteins","DNA Repair","Vesicle-mediated transport","Infectious disease","RNA Polymerase II Tra
nscription","Innate Immune System","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Post-translational protein modification","DNA Double-Strand Break Repair","Membrane Trafficking","L
eishmania infection","Generic Transcription Pathway","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","G1/S DNA 
Damage Checkpoints",SUMOylation,"Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (
TLR5) Cascade","Nuclear Receptor transcription pathway","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","SUMO 
E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Anti-inflammatory response favouring Leishman
ia parasite infection","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","
SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Activation of AMPK downstream of
 NMDARs","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase
 of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RARB}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{"LE 135",155877-83-1,155877831,LE135,LE-135,CHEMBL37708,GTPL3433,SCHEMBL1132584,CHEBI:92124,DTXSID70439469,HMS3268H07,HMS3413C17,HMS3677C17,ZINC8022476,BDBM50061616,AKOS024456915,NCGC00092298-01,NCGC
0009229801,B6928,J-009253,J009253,BRD-K06593056-001-01-4,BRDK06593056001014,Q27079800,2021}

> <pdid>
PD003557

> <targets>
{RAR/RXR,TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{10410894}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -3.9074    8.2480    0.0000 C   0  0
   -5.2054    7.4961    0.0000 O   0  0
   -3.9101    9.7480    0.0000 O   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 O   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 13  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
CCI_2022

> <id>
29632

> <plate>
HYCPK24642

> <well>
A22

> <supplier_cmpd_name>
OSS_128167

> <ctcr_id>
12752

> <supplier_cmpd_id>
HY-107454

> <smiles>
O=C(Nc1cc(ccc1)C(=O)Nc2cc(C(=O)O)c(O)cc2)c3ccco3

> <pd_targets>
{SIRT6,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Eraser,"Nuclear receptor","Histone deacetylase","Nuclear hormone receptor subfamily 1","HDAC class III","Nuclear hormone receptor subfamily 1 group F","N
uclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","3.5.1.- Histone deacetylases (HDACs)","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Homology Directed Repair","Generic Transcription Pathway","HDR through Homologous Re
combination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Processing of DNA double-strand break ends","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SS12816,SS-12816,"SS 12816",887686-02-4,887686024,OSS_128167,OSS128167,OSS-128167,"OSS 128167","5-(3-(Furan-2-carboxamido)benzamido)-2-hydroxybenzoic acid","5(3(Furan2carboxamido)benzamido)2hydroxybe
nzoic acid",CHEMBL1588664,MLS001208603,SCHEMBL16179714,HMS2819N24,BCP28960,EX-A3569,EXA3569,ZINC4945038,"5-((3-(furan-2-carbonylamino)benzoyl)amino)-2-hydroxybenzoic aci","5((3(furan2carbonylamino)ben
zoyl)amino)2hydroxybenzoic aci",T4328}

> <pdid>
PD078499

> <targets>
{SIRT6,SIRT2,SIRT1,HBV,Sirtuin}

> <classes>
{Chromatin/Epigenetic,Anti-infection,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6496840}

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    3.9221   -6.1040    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0  1  0  0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    2.6050    1.5000    0.0000 Cl  0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    5.1902   -3.0082    0.0000 C   0  0
    6.0545   -3.5112    0.0000 F   0  0
    4.3226   -3.5055    0.0000 F   0  0
    5.1853   -4.5082    0.0000 F   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0  2  0  0  0
    0.3611   -5.1034    0.0000 C   0  0
   -0.2451   -3.7305    0.0000 C   0  0
   -1.2392   -3.6223    0.0000 O   0  0
    0.6407   -2.5200    0.0000 O   0  0
    2.4591   -6.6393    0.0000 C   0  0
    3.4533   -6.7469    0.0000 O   0  0
    1.5736   -7.8511    0.0000 N   0  0
    2.1794   -9.2242    0.0000 C   0  0
    1.2962  -10.4366    0.0000 C   0  0
    1.9044  -11.8078    0.0000 C   0  0
    3.3960  -11.9666    0.0000 N   0  0
    4.0074  -13.3372    0.0000 C   0  0
    5.5000  -13.4940    0.0000 C   0  0
    6.1131  -14.8630    0.0000 C   0  0
    7.6052  -15.0166    0.0000 C   0  0
    8.4843  -13.8012    0.0000 C   0  0
    7.8713  -12.4322    0.0000 C   0  0
    6.3792  -12.2786    0.0000 C   0  0
    4.2793  -10.7542    0.0000 C   0  0
    3.6710   -9.3831    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  4 17  1  0
 17 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 29 37  1  0
 37 38  1  0
 38 26  1  0
M  END
> <name>
CCI_2022

> <id>
29633

> <plate>
HYCPK24635

> <well>
H15

> <supplier_cmpd_name>
E6130

> <ctcr_id>
14343

> <supplier_cmpd_id>
HY-107456

> <smiles>
C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC3CCN(CC4=CCCCC4)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107456,E6130,E6130}

> <pdid>
PD055065

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5550   -4.4193    0.0000 C   0  0
   -4.0559   -4.4171    0.0000 C   0  0
   -4.8105   -5.7135    0.0000 C   0  0
   -6.3104   -5.7083    0.0000 C   0  0
   -7.0559   -4.4067    0.0000 C   0  0
   -8.5567   -4.3984    0.0000 O   0  0
   -9.3008   -3.0950    0.0000 C   0  0
  -10.8008   -3.0867    0.0000 F   0  0
   -8.5440   -1.7999    0.0000 F   0  0
  -10.0438   -1.7919    0.0000 F   0  0
   -6.3014   -3.1102    0.0000 C   0  0
   -4.8014   -3.1154    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1309    6.3335    0.0000 N   0  0
   -4.0188    7.5425    0.0000 C   0  0
   -5.5097    7.3781    0.0000 C   0  0
   -6.1129    6.0047    0.0000 N   0  0
   -5.2251    4.7957    0.0000 C   0  0
   -3.7341    4.9600    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
    6.3987    2.4145    0.0000 C   0  0
    6.3987    0.9145    0.0000 S   0  0
    5.0994    0.1649    0.0000 O   0  0
    7.6980    0.1649    0.0000 O   0  0
    6.3987   -0.5855    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 23  6  2  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 27 35  1  0
 35 24  2  0
 36 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
M  END
> <name>
CCI_2022

> <id>
29634

> <plate>
HYCPK24636

> <well>
H22

> <supplier_cmpd_name>
AZD-8529 (mesylate)

> <ctcr_id>
14538

> <supplier_cmpd_id>
HY-107457A

> <smiles>
Cc1cc(cc2CN(Cc3ccc(OC(F)(F)F)cc3)C(=O)c12)c4onc(CN5CCNCC5)n4.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107457A,"AZD-8529 (mesylate)","AZD-8529 (mesylate)"}

> <pdid>
PD049341

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7554    0.0000 C   0  0
   -3.8938   -2.2554    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  3  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29635

> <plate>
HYCPK24645

> <well>
M6

> <supplier_cmpd_name>
(E/Z)-AG490

> <ctcr_id>
16211

> <supplier_cmpd_id>
HY-107459

> <smiles>
Oc1ccc(\C=C(/C#N)\C(=O)NCc2ccccc2)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(E/Z)-Tyrphostin AG490","(E/Z)-Tyrphostin B42",HY-107459,(E/Z)-AG490,(E/Z)-AG490}

> <pdid>
PD002602

> <targets>
{EGFR,JAK,STAT}

> <classes>
{Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 82 91  0  0  0  0            999 V2000
  -11.4601   -4.8516    0.0000 C   0  0
   -9.9748   -5.0611    0.0000 C   0  0
   -9.0500   -3.8800    0.0000 C   0  0
   -7.5105   -4.1074    0.0000 N   0  0
   -6.7041   -2.7853    0.0000 C   0  0
   -7.4064   -1.4599    0.0000 O   0  0
   -5.1715   -2.8599    0.0000 C   0  0
   -4.2489   -1.6328    0.0000 N   0  0
   -4.8805   -0.2437    0.0000 C   0  0
   -6.3639   -0.0211    0.0000 O   0  0
   -3.8417    0.9297    0.0000 C   0  0
   -2.3753    0.5813    0.0000 C   0  0
   -1.6440    1.9157    0.0000 S   0  0
   -2.7277    2.9664    0.0000 C   0  0
   -4.1625    2.4368    0.0000 N   0  0
   -2.3016    4.4520    0.0000 C   0  0
   -0.7968    4.8238    0.0000 C   0  0
   -0.3731    6.3191    0.0000 C   0  0
    1.0742    6.7132    0.0000 O   0  0
   -1.4520    7.3504    0.0000 C   0  0
   -2.8331    6.9783    0.0000 N   0  0
   -3.2710    5.5824    0.0000 C   0  0
   -4.6561    5.5183    0.0000 C   0  0
   -5.5180    4.2959    0.0000 C   0  0
   -6.9085    4.9206    0.0000 S   0  0
   -6.6279    6.4114    0.0000 C   0  0
   -5.3099    6.7886    0.0000 N   0  0
   -7.6341    7.3989    0.0000 C   0  0
   -7.2007    8.8966    0.0000 C   0  0
   -8.1359   10.1385    0.0000 S   0  0
   -9.6132   10.0722    0.0000 C   0  0
  -10.1081    9.2033    0.0000 O   0  0
  -10.3419   11.4373    0.0000 C   0  0
   -9.6008   12.8153    0.0000 N   0  0
  -10.8474   13.6919    0.0000 C   0  0
  -10.9088   15.1909    0.0000 C   0  0
  -12.3088   15.8545    0.0000 C   0  0
  -13.6331   14.9607    0.0000 C   0  0
  -13.3735   13.2428    0.0000 C   0  0
  -14.6751   11.7572    0.0000 C   0  0
  -14.8288    9.6694    0.0000 O   0  0
  -13.8295    7.9180    0.0000 C   0  0
  -12.3300    7.9546    0.0000 O   0  0
  -14.7440    6.1160    0.0000 C   0  0
  -16.2351    6.2786    0.0000 O   0  0
  -14.2568    4.2278    0.0000 C   0  0
  -12.7226    3.8549    0.0000 C   0  0
  -11.7565    2.3631    0.0000 N   0  0
  -12.2363    0.7612    0.0000 C   0  0
  -13.6857    0.3748    0.0000 O   0  0
  -11.0123   -0.3991    0.0000 C   0  0
   -9.5776    0.0481    0.0000 C   0  0
   -8.6983   -1.2179    0.0000 S   0  0
   -9.6305   -2.4062    0.0000 C   0  0
  -11.1598   -2.0115    0.0000 N   0  0
  -12.2053    4.9716    0.0000 C   0  0
  -10.8752    5.3414    0.0000 N   0  0
  -11.1040    6.8094    0.0000 C   0  0
  -12.4877    7.2400    0.0000 C   0  0
  -13.2188    5.9881    0.0000 S   0  0
  -10.0152    7.6140    0.0000 C   0  0
  -10.0367    8.6138    0.0000 O   0  0
   -8.8532    6.8299    0.0000 N   0  0
  -12.0430   12.8608    0.0000 C   0  0
  -11.8087   11.6208    0.0000 C   0  0
  -12.8358   10.5276    0.0000 C   0  0
   -1.0810    8.8045    0.0000 C   0  0
   -2.0514    9.9323    0.0000 N   0  0
   -1.2573   11.2049    0.0000 C   0  0
    0.1983   10.8429    0.0000 C   0  0
    0.3039    9.3466    0.0000 S   0  0
   -1.8166   12.5948    0.0000 C   0  0
   -3.3018   12.8052    0.0000 O   0  0
   -0.8917   13.7767    0.0000 N   0  0
   -1.4519   15.1691    0.0000 C   0  0
   -2.9371   15.3795    0.0000 C   0  0
   -0.5269   16.3510    0.0000 C   0  0
   -1.0869   17.7426    0.0000 O   0  0
    0.9582   16.1406    0.0000 N   0  0
   -4.5310   -4.2179    0.0000 C   0  0
   -5.3865   -5.4501    0.0000 C   0  0
   -3.0363   -4.3431    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54  3  1  0
 54 55  2  0
 55 51  1  0
 47 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 56  1  0
 58 61  1  0
 61 62  2  0
 61 63  1  0
 63 28  1  0
 39 64  2  0
 64 35  1  0
 64 65  1  0
 65 33  2  0
 65 66  1  0
 20 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 67  1  0
 69 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  2  0
 77 79  1  0
  7 80  1  0
 80 81  1  0
 80 82  1  0
M  END
> <name>
CCI_2022

> <id>
29636

> <plate>
HYCPK24636

> <well>
A20

> <supplier_cmpd_name>
Nosiheptide

> <ctcr_id>
14463

> <supplier_cmpd_id>
HY-107486

> <smiles>
C\C=C/1\NC(=O)C(NC(=O)c2csc(n2)c3cc(O)c(nc3c4csc(n4)C5CSC(=O)c6[nH]c7cccc(COC(=O)C(O)CC(NC(=O)c8csc1n8)c9nc(cs9)C(=O)N5)c7c6C)c%10nc(cs%10)C(=O)NC(=C)C(=O)N)C(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Multhiomycin,"RP 9671",HY-107486,Nosiheptide,Nosiheptide}

> <pdid>
PD018113

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    6.4007    0.0004    0.0000 C   0  0
    7.7000    0.7500    0.0000 C   0  0
    9.0000    0.0000    0.0000 C   0  0
   10.2992    0.7496    0.0000 O   0  0
    9.0000   -1.5000    0.0000 O   0  0
   19.0478    0.1399    0.0000 O   0  0
   20.3481    0.8877    0.0000 C   0  0
   20.3502    2.3885    0.0000 N   0  0
   19.0520    3.1416    0.0000 C   0  0
   19.0520    4.6416    0.0000 C   0  0
   17.7530    5.3916    0.0000 C   0  0
   16.4539    4.6416    0.0000 C   0  0
   16.4539    3.1416    0.0000 C   0  0
   17.7530    2.3916    0.0000 C   0  0
   15.1543    2.3912    0.0000 C   0  0
   13.8019    3.0101    0.0000 N   0  0
   12.7999    1.8938    0.0000 C   0  0
   13.5520    0.5959    0.0000 C   0  0
   15.0187    0.9101    0.0000 N   0  0
   21.6463    0.1346    0.0000 N   0  0
   21.6442   -1.3662    0.0000 C   0  0
   22.9406   -2.1208    0.0000 C   0  0
   22.9354   -3.6208    0.0000 C   0  0
   21.6338   -4.3663    0.0000 C   0  0
   20.3373   -3.6118    0.0000 C   0  0
   20.3425   -2.1118    0.0000 C   0  0
   19.0351   -4.3577    0.0000 C   0  0
   18.8897   -5.8379    0.0000 N   0  0
   17.4209   -6.1423    0.0000 C   0  0
   16.6775   -4.8395    0.0000 C   0  0
   17.6868   -3.7299    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
M  END
> <name>
CCI_2022

> <id>
29637

> <plate>
HYCPK24636

> <well>
K10

> <supplier_cmpd_name>
Imidocarb (dipropionate)

> <ctcr_id>
14559

> <supplier_cmpd_id>
HY-107496

> <smiles>
CCC(=O)O.CCC(=O)O.O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107496,"Imidocarb (dipropionate)","Imidocarb (dipropionate)"}

> <pdid>

> <targets>
{Antibiotic,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2494    0.0000 Na  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
29638

> <plate>
HYCPK24641

> <well>
I10

> <supplier_cmpd_name>
Kynurenic acid (sodium)

> <ctcr_id>
15308

> <supplier_cmpd_id>
HY-107512

> <smiles>
Oc1cc(nc2ccccc12)C(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107512,"Kynurenic acid (sodium)","Kynurenic acid (sodium)"}

> <pdid>

> <targets>
{Apoptosis,iGluR}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  1  0            999 V2000
    8.9904   -2.2600    0.0000 Cl  0  0
    2.5909   -6.0056    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0  1  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1852   -3.0091    0.0000 F   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    6.4897   -5.2632    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 11 22  1  0
 22 23  2  0
 23  8  1  0
  3 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <name>
CCI_2022

> <id>
29639

> <plate>
HYCPK24644

> <well>
C11

> <supplier_cmpd_name>
WAY-213613 (hydrochloride)

> <ctcr_id>
15636

> <supplier_cmpd_id>
HY-107523A

> <smiles>
Cl.N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107523A,"WAY-213613 (hydrochloride)","WAY-213613 (hydrochloride)"}

> <pdid>
PD021685

> <targets>
{EAAT2}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2541    0.0000 N   0  0
   18.2070   12.0041    0.0000 C   0  0
   18.2084   13.5049    0.0000 C   0  0
   19.5077   14.2545    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
29640

> <plate>
HYCPK24638

> <well>
D22

> <supplier_cmpd_name>
Oleoylethanolamide

> <ctcr_id>
14822

> <supplier_cmpd_id>
HY-107542

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-Oleoylethanolamide,"Oleamide MEA","Oleic acid monoethanolamide",HY-107542,Oleoylethanolamide,Oleoylethanolamide}

> <pdid>
PD014920

> <targets>
{Endogenous Metabolite,PPAR}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 46  0  0  1  0            999 V2000
    4.8761   -7.7208    0.0000 C   0  0
    3.5732   -6.9776    0.0000 C   0  0
    3.5643   -5.4768    0.0000 C   0  0
    2.2607   -4.7332    0.0000 C   0  0
    2.2518   -3.2324    0.0000 C   0  0  1  0  0  0
    0.9481   -2.4889    0.0000 C   0  0
    0.9400   -1.0000    0.0000 C   0  0  1  0  0  0
    2.2700   -0.2300    0.0000 C   0  0
    2.2700    1.3200    0.0000 C   0  0  1  0  0  0
    3.5748    2.0688    0.0000 C   0  0
    4.8731    1.3160    0.0000 C   0  0
    6.1748    2.0631    0.0000 C   0  0
    7.4724    1.3106    0.0000 C   0  0
    6.1781    3.5631    0.0000 C   0  0
    0.9400    2.0800    0.0000 C   0  0
   -0.3145    2.9024    0.0000 C   0  0
    2.1954    2.9010    0.0000 C   0  0
   -0.3800    1.3000    0.0000 C   0  0  1  0  0  0
   -1.6734    2.0416    0.0000 C   0  0
   -1.6781    3.5424    0.0000 C   0  0
   -2.9797    4.2896    0.0000 C   0  0
   -2.9844    5.7896    0.0000 C   0  0
   -4.2766    3.5360    0.0000 C   0  0
   -1.7100    0.5300    0.0000 C   0  0
   -3.0081    1.2816    0.0000 O   0  0
   -1.7100   -1.0000    0.0000 C   0  0
   -0.3800   -1.7600    0.0000 C   0  0
   -0.3800   -3.2600    0.0000 O   0  0
   -3.0186   -1.7415    0.0000 C   0  0
   -4.3113   -0.9808    0.0000 O   0  0
   -3.0315   -3.2423    0.0000 C   0  0
   -1.7400   -4.0053    0.0000 C   0  0
   -1.7549   -5.5053    0.0000 C   0  0
   -3.0614   -6.2423    0.0000 C   0  0
   -3.0764   -7.7422    0.0000 O   0  0
   -4.3529   -5.4793    0.0000 C   0  0
   -5.6593   -6.2163    0.0000 O   0  0
   -4.3379   -3.9794    0.0000 C   0  0
    0.9400    0.5300    0.0000 C   0  0
   -0.3708   -0.1993    0.0000 O   0  0
    3.5458   -2.4721    0.0000 C   0  0
    3.5353   -0.9722    0.0000 C   0  0
    4.8503   -3.2126    0.0000 C   0  0
    2.2783   -7.7348    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  1
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27  7  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38 31  1  0
 18 39  1  0
 39  7  1  0
 39 40  2  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
  2 44  1  0
M  END
> <name>
CCI_2022

> <id>
29641

> <plate>
HYCPK24642

> <well>
C8

> <supplier_cmpd_name>
Garcinol

> <ctcr_id>
15381

> <supplier_cmpd_id>
HY-107569

> <smiles>
CC(=CC[C@@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C1O)C(=O)c3ccc(O)c(O)c3)C2=O)C(=C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107569,Garcinol,Garcinol}

> <pdid>
PD019802

> <targets>
{AChE,Apoptosis,Endogenous Metabolite,Histone Acetyltransferase}

> <classes>
{Apoptosis,Epigenetics,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 O   0  0
    0.0092    6.0025    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8926    3.7566    0.0000 O   0  0
   -1.2948    3.7516    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 O   0  0
   -3.8964    0.7545    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23  5  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
29642

> <plate>
HYCPK24637

> <well>
F15

> <supplier_cmpd_name>
TLR4-IN-C34

> <ctcr_id>
14671

> <supplier_cmpd_id>
HY-107575

> <smiles>
CC(C)O[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107575,TLR4-IN-C34,TLR4-IN-C34}

> <pdid>
PD017270

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2080   -5.9890    0.0000 C   0  0
   -5.2111   -7.4899    0.0000 C   0  0
   -6.5119   -8.2385    0.0000 C   0  0
   -7.8096   -7.4863    0.0000 O   0  0
   -6.5149   -9.7393    0.0000 N   0  0
   -7.8139  -10.4894    0.0000 C   0  0
   -7.8139  -11.9894    0.0000 C   0  0
   -6.5149  -12.7394    0.0000 N   0  0
   -5.2158  -11.9894    0.0000 C   0  0
   -5.2159  -10.4894    0.0000 C   0  0
   -6.5118  -14.2402    0.0000 C   0  0
   -5.2117  -14.9884    0.0000 O   0  0
   -7.8095  -14.9925    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0136   -6.0070    0.0000 N   0  3
   -0.0210   -7.5070    0.0000 O   0  0
    1.2894   -5.2638    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  2  30   1  32  -1
M  END
> <name>
CCI_2022

> <id>
29643

> <plate>
HYCPK24642

> <well>
L17

> <supplier_cmpd_name>
A-286982

> <ctcr_id>
15459

> <supplier_cmpd_id>
HY-107587

> <smiles>
CC(C)c1ccccc1Sc2ccc(\C=C\C(=O)N3CCN(CC3)C(=O)C)cc2[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107587,A-286982,A-286982}

> <pdid>
PD048578

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -6.5047    5.2376    0.0000 O   0  0
   -7.8053    5.9849    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -1.3176    8.2564    0.0000 O   0  0
   -1.3249    9.7564    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
  6 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  3  0
M  END
> <name>
CCI_2022

> <id>
29644

> <plate>
HYCPK24644

> <well>
F13

> <supplier_cmpd_name>
JNK Inhibitor VIII

> <ctcr_id>
3887

> <supplier_cmpd_id>
HY-107598

> <smiles>
CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N

> <pd_targets>
{MAPK10,MAPK9,MAPK8,RPS6KB1,RPS6KB2,CDK2,MAPK1,PRKD2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","CAMK protein kinase group","CMGC protein kinase MAPK family","AGC protein kinase RSK family","CMGC protein kinas
e CDK family","CAMK protein kinase PKD family","CMGC protein kinase JNK subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","Mitogen-activated protein
 kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family","Protein kinase D (PKD) family","RSK family","JNK subfamily","CDK1 subfamily","ERK subfamily","p70 subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Metabolism,"Signal Transduction","Innate Immune System","RNA Polymerase II Transcription","Metabolism of lipids","MTOR signalling","Toll-like Recepto
r Cascades","Generic Transcription Pathway","Sphingolipid metabolism","mTORC1-mediated signalling","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Sphingolipid de novo bios
ynthesis","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","MAP kinase activation","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by M
AP kinases","Regulation of TP53 Degradation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"JNK Inhibitor VIII",894804-07-0,894804070,"TCS JNK 6o","aminopyridine deriv. 2","N-(4-Amino-5-cyano-6-ethoxypyridin-2-yl)-2-(2,5-dimethoxyphenyl)acetamide","N(4Amino5cyano6ethoxypyridin2yl)2(2,5dime
thoxyphenyl)acetamide","N-(4-Amino-5-cyano-6-ethoxy-2-pyridinyl)-2,5-dimethoxybenzeneacetamide","N(4Amino5cyano6ethoxy2pyridinyl)2,5dimethoxybenzeneacetamide",Kinome_3020,Kinome3020,Kinome-3020,"Kinom
e 3020",J,"EMD 420135",420135}

> <pdid>
PD015759

> <targets>
{JNK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{11624601}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6016    2.9971    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 O   0  0
    0.0092    6.0025    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 C   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -3.3371   -5.2929    0.0000 S   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -5.2295   -3.4020    0.0000 C   0  0
   -6.3470   -4.4026    0.0000 O   0  0
   -5.5377   -1.9340    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 13 23  1  0
 23  2  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
29645

> <plate>
HYCPK24641

> <well>
E6

> <supplier_cmpd_name>
UBP310

> <ctcr_id>
15293

> <supplier_cmpd_id>
HY-107602

> <smiles>
CC1=CN(C[C@H](N)C(=O)O)C(=O)N(Cc2ccsc2C(=O)O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107602,UBP310,UBP310}

> <pdid>
PD038430

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    7.6943   -5.6210    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7822   -6.0172    0.0000 C   0  0
   -7.7746   -7.5172    0.0000 C   0  0
   -6.4718   -8.2606    0.0000 C   0  0
   -6.4612   -9.7614    0.0000 O   0  0
   -5.1566  -10.5034    0.0000 C   0  0
   -5.1437  -12.0034    0.0000 C   0  0
   -3.8384  -12.7423    0.0000 C   0  0
   -2.5458  -11.9813    0.0000 C   0  0
   -1.2404  -12.7202    0.0000 F   0  0
   -2.5585  -10.4813    0.0000 C   0  0
   -1.2659   -9.7203    0.0000 F   0  0
   -3.8639   -9.7424    0.0000 C   0  0
   -5.1766   -7.5040    0.0000 C   0  0
   -5.1842   -6.0041    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
 23 33  1  0
 33 34  2  0
 34 20  1  0
 18 35  1  0
 35 36  1  0
 36 15  1  0
M  END
> <name>
CCI_2022

> <id>
29646

> <plate>
HYCPK24637

> <well>
A11

> <supplier_cmpd_name>
SNAP 94847 (hydrochloride)

> <ctcr_id>
14623

> <supplier_cmpd_id>
HY-107625A

> <smiles>
Cl.CC(C)C(=O)Nc1ccc(C)c(c1)C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107625A,"SNAP 94847 (hydrochloride)","SNAP 94847 (hydrochloride)"}

> <pdid>
PD070232

> <targets>
{MCHR1 (GPR24)}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0  1  0  0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 C   0  0
    7.8030   -1.5008    0.0000 C   0  0
    9.1031   -2.2490    0.0000 O   0  0
    6.5053   -2.2531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
29647

> <plate>
HYCPK24635

> <well>
N12

> <supplier_cmpd_name>
Arundic Acid

> <ctcr_id>
14422

> <supplier_cmpd_id>
HY-107661

> <smiles>
CCCCCC[C@@H](CCC)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ONO-2506,"(R)-2-Propyloctanoic acid",HY-107661,"Arundic Acid","Arundic Acid"}

> <pdid>
PD008621

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    6.5531   -2.5259    0.0000 Cl  0  0
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5524   -4.4208    0.0000 C   0  0
    4.0524   -4.4203    0.0000 C   0  0
    3.3030   -5.7195    0.0000 C   0  0
    1.8028   -5.7210    0.0000 C   0  0
    2.5528   -7.0201    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15  9  1  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
M  END
> <name>
CCI_2022

> <id>
29648

> <plate>
HYCPK24641

> <well>
K4

> <supplier_cmpd_name>
Desformylflustrabromine hydrochloride

> <ctcr_id>
15328

> <supplier_cmpd_id>
HY-107675

> <smiles>
Cl.CNCCc1c([nH]c2cc(Br)ccc12)C(C)(C)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Deformylflustrabromine hydrochloride","dFBr hydrochloride",HY-107675,"Desformylflustrabromine hydrochloride","Desformylflustrabromine hydrochloride"}

> <pdid>
PD054105

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 48  0  0  0  0            999 V2000
    6.4856   -5.2634    0.0000 C   0  0
    5.1851   -6.0107    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.2682   -7.4694    0.0000 C   0  0
    3.2682   -8.5875    0.0000 C   0  0
    0.7759   -7.6210    0.0000 C   0  0
    0.1705   -6.2486    0.0000 N   0  0
   -1.2963   -5.9314    0.0000 C   0  0
   -2.6687   -6.2866    0.0000 C   0  0
   -2.2219   -4.8547    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.1406    2.0490    0.0000 C   0  0
   -3.6406    2.0490    0.0000 C   0  0
   -4.3906    3.3481    0.0000 O   0  0
   -4.3906    0.7500    0.0000 C   0  0
   -5.8906    0.7500    0.0000 C   0  0
   -6.6405   -0.5491    0.0000 C   0  0
   -5.8905   -1.8481    0.0000 C   0  0
   -4.3905   -1.8481    0.0000 C   0  0
   -3.6405   -0.5491    0.0000 C   0  0
   -2.1405   -0.5490    0.0000 O   0  0
   -8.1413   -0.5491    0.0000 C   0  0
   -8.8935    0.7487    0.0000 C   0  0
  -10.3935    0.7463    0.0000 N   0  0
  -11.1414   -0.5539    0.0000 C   0  0
  -10.3893   -1.8517    0.0000 C   0  0
   -8.8893   -1.8493    0.0000 C   0  0
  -11.1350   -3.1542    0.0000 C   0  0
  -10.3811   -4.4510    0.0000 O   0  0
  -12.6350   -3.1592    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 21  1  0
 29 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
29649

> <plate>
HYCPK24634

> <well>
I9

> <supplier_cmpd_name>
MK-4074

> <ctcr_id>
14166

> <supplier_cmpd_id>
HY-107709

> <smiles>
COc1cc(cc2c1c(C)cn2C3CC3)C(=O)N4CCC5(CC4)CC(=O)c6cc(ccc6O5)c7cncc(c7)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107709,MK-4074,MK-4074}

> <pdid>
PD102542

> <targets>
{Acetyl-CoA Carboxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    5.0987    6.7495    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0  2  0  0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0  1  0  0  0
   -1.3102    9.7511    0.0000 C   0  0
   -2.6111   10.4997    0.0000 N   0  0
   -2.6142   12.0005    0.0000 S   0  0
   -1.3165   12.7528    0.0000 O   0  0
   -1.3137   11.2530    0.0000 O   0  0
   -3.9150   12.7490    0.0000 C   0  0
   -5.2130   11.9971    0.0000 C   0  0
   -6.5131   12.7452    0.0000 C   0  0
   -6.5153   14.2452    0.0000 C   0  0
   -5.2173   14.9971    0.0000 C   0  0
   -5.2195   16.4971    0.0000 C   0  0
   -3.9216   17.2490    0.0000 C   0  0
   -2.6214   16.5009    0.0000 C   0  0
   -2.6193   15.0009    0.0000 C   0  0
   -3.9172   14.2490    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 26 21  1  0
 11 27  1  0
 27 28  1  0
 28  8  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
29650

> <plate>
HYCPK24637

> <well>
G11

> <supplier_cmpd_name>
CGP71683 hydrochloride

> <ctcr_id>
14683

> <supplier_cmpd_id>
HY-107723

> <smiles>
Cl.Nc1nc(NC[C@@H]2CC[C@@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc5ccccc15

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CGP71683A,HY-107723,"CGP71683 hydrochloride","CGP71683 hydrochloride"}

> <pdid>
PD050285

> <targets>
{Neuropeptide Y Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -0.2818   -5.5010    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.5175   -4.4367    0.0000 O   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  3  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
CCI_2022

> <id>
29651

> <plate>
HYCPK24644

> <well>
F19

> <supplier_cmpd_name>
Guggulsterone

> <ctcr_id>
15665

> <supplier_cmpd_id>
HY-107738

> <smiles>
C\C=C\1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Z/E-Guggulsterone,HY-107738,Guggulsterone,Guggulsterone}

> <pdid>
PD015573

> <targets>
{Akt,Apoptosis,Autophagy,Caspase,FXR,JNK}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   10.0930    7.1522    0.0000 C   0  0
   10.4022    5.6844    0.0000 O   0  0
    9.2856    4.6815    0.0000 C   0  0
    7.8605    5.1498    0.0000 C   0  0
    6.7425    4.1497    0.0000 C   0  0
    5.2521    4.3116    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.7489    1.9360    0.0000 N   0  0
    7.0495    2.6815    0.0000 C   0  0
    8.4746    2.2133    0.0000 C   0  0
    8.7848    0.7449    0.0000 O   0  0
   10.2105    0.2787    0.0000 C   0  0
    9.5926    3.2133    0.0000 C   0  0
   11.0194    2.7478    0.0000 O   0  0
   12.1360    3.7494    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0  1  0  0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6581   -2.9476    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 23  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
29652

> <plate>
HYCPK24642

> <well>
D3

> <supplier_cmpd_name>
Duocarmycin TM

> <ctcr_id>
15390

> <supplier_cmpd_id>
HY-107769

> <smiles>
COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3C[C@@H](CCl)c4c3cc(O)c5ccccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107769,"Duocarmycin TM","Duocarmycin TM"}

> <pdid>
PD102540

> <targets>
{ADC Cytotoxin,Antibiotic,DNA Alkylator/Crosslinker}

> <classes>
{Antibody-drug Conjugate/ADC Related,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.6384    0.8573    0.0000 S   0  0
   -3.7528   -0.1468    0.0000 O   0  0
   -4.0653    1.3201    0.0000 O   0  0
   -2.9514    2.3251    0.0000 C   0  0
   -4.3788    2.7889    0.0000 C   0  0
   -4.6918    4.2567    0.0000 C   0  0
   -6.1191    4.7205    0.0000 C   0  0
   -6.4319    6.1875    0.0000 F   0  0
   -7.2335    3.7164    0.0000 F   0  0
   -3.5774    5.2608    0.0000 F   0  0
    2.6401    0.8578    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 11 15  1  0
  2 16  1  0
M  END
> <name>
CCI_2022

> <id>
29653

> <plate>
HYCPK24636

> <well>
F5

> <supplier_cmpd_name>
Fluensulfone

> <ctcr_id>
12935

> <supplier_cmpd_id>
HY-107771

> <smiles>
c1c(sc(n1)S(=O)(=O)CCC(=C(F)F)F)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fluensulfone,318290-98-1,318290981,MCW-2,MCW2,UNII-I7V6200877,UNIII7V6200877,"5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole","5chloro2(3,4,4trifluorobut3enylsulfonyl)1,3thiazole","5-chl
oro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole","5chloro2(3,4,4trifluorobut3ene1sulfonyl)1,3thiazole","5-Chloro-2-((3,4,4-trifluoro-3-buten-1-yl)sulfonyl)thiazole","5Chloro2((3,4,4trifluoro3
buten1yl)sulfonyl)thiazole",Thiazo,T3202}

> <pdid>
PD056483

> <targets>
{Parasite}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{11534927}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
29654

> <plate>
HYCPK24635

> <well>
G16

> <supplier_cmpd_name>
5-Acetylsalicylic acid

> <ctcr_id>
11037

> <supplier_cmpd_id>
HY-107831

> <smiles>
CC(=O)c1cc(c(cc1)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACETYLSALICYLIC ACI","5-Acetylsalicylic acid","5Acetylsalicylic acid","5-acetyl-2-hydroxybenzoic acid","5acetyl2hydroxybenzoic acid",13110-96-8,13110968,"5-acetyl-2-hydroxy-benzoic acid","Benzoic ac
id, 5-acetyl-2-hydroxy-","Benzoic acid, 5acetyl2hydroxy",MFCD00013978,"3-acetyl-6-hydroxybenzoic acid","3acetyl6hydroxybenzoic acid","EINECS 236-037-6","EINECS 2360376","5-acetyl salicylic acid","5ace
tyl salicylic acid",T2735}

> <pdid>
PD056188

> <targets>
{Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{83151}

$$$$
CCI_2022
  SciTegic11012413012D

123135  0  0  1  0            999 V2000
    3.0290   18.5723    0.0000 C   0  0
    2.3616   17.2289    0.0000 N   0  0
    3.1900   15.9800    0.0000 C   0  0  1  0  0  0
    2.5600   14.5600    0.0000 C   0  0
    3.7667   13.6691    0.0000 O   0  0
    1.0900   13.2800    0.0000 N   0  0
    1.0900   10.2200    0.0000 C   0  0  2  0  0  0
    0.0000    9.4000    0.0000 C   0  0
    0.0000    7.9400    0.0000 C   0  0
    1.3000    7.2400    0.0000 C   0  0
    1.3400    5.6900    0.0000 C   0  0
    0.0200    4.9100    0.0000 C   0  0
    0.0200    3.4200    0.0000 O   0  0
    0.0200    1.9600    0.0000 C   0  0
    1.3400    1.1800    0.0000 C   0  0
    1.3400   -0.2600    0.0000 C   0  0
    0.0200   -1.0300    0.0000 C   0  0
   -1.2300   -0.2800    0.0000 C   0  0
   -2.5000   -1.0300    0.0000 O   0  0
   -2.5000   -2.5900    0.0000 C   0  0
   -3.8000   -3.3200    0.0000 C   0  0
   -3.8000   -4.8800    0.0000 C   0  0
   -2.3700   -5.7000    0.0000 C   0  0
   -1.1100   -4.8400    0.0000 C   0  0
   -1.1200   -3.3200    0.0000 C   0  0
    0.1624   -2.5419    0.0000 Cl  0  0
   -2.4200   -7.1700    0.0000 C   0  0  1  0  0  0
   -3.6921   -7.9648    0.0000 O   0  0
   -0.7400   -7.9200    0.0000 C   0  0  2  0  0  0
    0.3600   -7.1700    0.0000 N   0  0
    0.2800   -5.7000    0.0000 C   0  0
   -0.6150   -5.2540    0.0000 O   0  0
    1.5000   -4.8800    0.0000 C   0  0  2  0  0  0
    1.4200   -3.4000    0.0000 N   0  0
    2.6400   -2.5900    0.0000 C   0  0
    3.9618   -3.2990    0.0000 O   0  0
    2.6400   -0.9500    0.0000 C   0  0  2  0  0  0
    3.8300   -0.1000    0.0000 N   0  0
    3.8300    4.0400    0.0000 C   0  0
    5.3300    4.0511    0.0000 O   0  0
    3.7800    7.4300    0.0000 C   0  0  1  0  0  0
    2.4800    8.1000    0.0000 N   0  0
    2.3900    9.5600    0.0000 C   0  0
    3.6436   10.3837    0.0000 O   0  0
    5.0000    8.2600    0.0000 C   0  0
    5.0300    9.8400    0.0000 C   0  0
    6.0600   10.6400    0.0000 C   0  0
    6.0900   12.1400    0.0000 O   0  0
    6.1400   13.6700    0.0000 C   0  0
    4.8400   14.4000    0.0000 C   0  0
    4.7900   15.9800    0.0000 C   0  0
    6.1400   16.8000    0.0000 C   0  0
    7.4600   16.0500    0.0000 C   0  0
    7.4600   14.4800    0.0000 C   0  0
    8.7690   13.7475    0.0000 O   0  0
    7.6200    9.9700    0.0000 C   0  0
    7.6200    8.5100    0.0000 C   0  0
    8.9590    7.8339    0.0000 O   0  0
    6.4000    7.6100    0.0000 C   0  0
    6.5504    6.1176    0.0000 Cl  0  0
    2.8000   -5.5400    0.0000 C   0  0
    4.1500   -4.6700    0.0000 C   0  0
    5.4100   -5.2900    0.0000 C   0  0
    5.4400   -6.9200    0.0000 C   0  0
    6.7740   -7.6059    0.0000 O   0  0
    4.1900   -7.7800    0.0000 C   0  0
    2.8500   -7.0800    0.0000 C   0  0
    4.2300   -9.3000    0.0000 C   0  0
    5.5200   -9.9000    0.0000 C   0  0
    6.7461   -9.0379    0.0000 O   0  0
    8.1087   -9.6671    0.0000 C   0  0  1  0  0  0
    8.2407  -11.1614    0.0000 O   0  0
    9.6008  -11.7941    0.0000 C   0  0  2  0  0  0
    9.7298  -13.2894    0.0000 C   0  0
    8.5000  -14.1496    0.0000 O   0  0
    8.6290  -15.6448    0.0000 C   0  0
    7.3998  -16.5045    0.0000 O   0  0
    9.9879  -16.2799    0.0000 C   0  0
   10.8287  -10.9327    0.0000 C   0  0  1  0  0  0
   12.1887  -11.5654    0.0000 O   0  0
   10.6967   -9.4385    0.0000 C   0  0  2  0  0  0
   11.9246   -8.5770    0.0000 O   0  0
    9.3366   -8.8058    0.0000 C   0  0  2  0  0  0
    9.2046   -7.3116    0.0000 O   0  0
    5.5200  -11.6300    0.0000 C   0  0
    4.3400  -12.2800    0.0000 C   0  0
    4.3875  -13.7792    0.0000 O   0  0
    2.9600  -11.6300    0.0000 C   0  0
    3.0100  -10.0600    0.0000 C   0  0
    1.7900   -9.2500    0.0000 C   0  0  2  0  0  0
    0.4900   -9.8600    0.0000 N   0  0
   -0.7900   -9.1700    0.0000 C   0  0
   -2.0931   -9.9130    0.0000 O   0  0
    1.8955   -7.7521    0.0000 C   0  0
    2.7942   -7.3135    0.0000 O   0  0
    1.0665   -7.1929    0.0000 O   0  0
   -1.2300    1.2100    0.0000 C   0  0
   -2.5304    1.9602    0.0000 O   0  0
   -3.8303    1.2101    0.0000 C   0  0  2  0  0  0
   -3.8277   -0.2900    0.0000 O   0  0
   -5.1255   -1.0423    0.0000 C   0  0  1  0  0  0
   -6.4258   -0.2945    0.0000 C   0  0  1  0  0  0
   -7.7235   -1.0468    0.0000 O   0  0
   -6.4284    1.2055    0.0000 C   0  0  2  0  0  0
   -7.7288    1.9532    0.0000 O   0  0
   -5.1307    1.9577    0.0000 C   0  0  1  0  0  0
   -5.1365    3.4586    0.0000 N   0  0
   -6.4386    4.2048    0.0000 C   0  0
   -7.7350    3.4502    0.0000 O   0  0
   -6.4444    5.7056    0.0000 C   0  0
   -7.7466    6.4518    0.0000 C   0  0
   -7.7524    7.9527    0.0000 C   0  0
   -9.0545    8.6989    0.0000 C   0  0
   -9.0603   10.1997    0.0000 C   0  0
  -10.3624   10.9459    0.0000 C   0  0
  -10.3682   12.4467    0.0000 C   0  0
  -11.6697   13.1926    0.0000 C   0  0
   -9.0718   13.2013    0.0000 C   0  0
   -5.1259   -2.5431    0.0000 C   0  0
   -5.9918   -3.0434    0.0000 O   0  0
   -4.2599   -3.0431    0.0000 O   0  0
   -1.2800    5.6100    0.0000 C   0  0
   -1.2800    7.1100    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 16  1  0
 37 38  1  1
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43  7  1  0
 43 44  2  0
 41 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51  3  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 54 55  1  0
 47 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 45  1  0
 59 60  1  0
 33 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 66 67  2  0
 67 61  1  0
 66 68  1  0
 68 69  2  0
 69 70  1  0
 71 70  1  6
 71 72  1  0
 72 73  1  0
 73 74  1  1
 74 75  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 73 79  1  0
 79 80  1  6
 79 81  1  0
 81 82  1  1
 81 83  1  0
 83 71  1  0
 83 84  1  1
 69 85  1  0
 85 86  2  0
 86 87  1  0
 86 88  1  0
 88 89  2  0
 89 68  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 29  1  0
 92 93  2  0
 90 94  1  6
 94 95  2  0
 94 96  1  0
 18 97  2  0
 97 14  1  0
 97 98  1  0
 99 98  1  6
 99100  1  0
100101  1  0
101102  1  0
102103  1  1
102104  1  0
104105  1  6
104106  1  0
106 99  1  0
106107  1  1
107108  1  0
108109  2  0
108110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
116118  1  0
101119  1  6
119120  2  0
119121  1  0
 12122  1  0
122123  2  0
123  9  1  0
M  END
> <name>
CCI_2022

> <id>
29655

> <plate>
HYCPK24636

> <well>
O19

> <supplier_cmpd_name>
A40926

> <ctcr_id>
14599

> <supplier_cmpd_id>
HY-107833

> <smiles>
CN[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)c8cc(Oc9cc1ccc9O)cc(O)c8Cl)c%10ccc(O)c(c%10)c%11c(O[C@H]%12O[C@H](COC(=O)C)[C@@H](O)[C@H](
O)[C@@H]%12O)cc(O)cc%11[C@H](NC7=O)C(=O)O)c4O[C@@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13NC(=O)CCCCCCC(C)C)C(=O)O)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107833,A40926,A40926}

> <pdid>
PD156826

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
    4.0097   -3.2952    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0  2  0  0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6281   -2.2462    0.0000 O   0  0
   -1.0160   -3.6157    0.0000 Na  0  0
   -2.6394    0.8543    0.0000 O   0  0
   -3.7533   -0.1515    0.0000 P   0  0
   -3.4388   -1.6182    0.0000 O   0  0
   -5.1816    0.3093    0.0000 O   0  0
   -6.2949   -0.6960    0.0000 Na  0  0
   -2.2980   -0.6238    0.0000 O   0  0
   -2.0892   -1.6018    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
29656

> <plate>
HYCPK24643

> <well>
K22

> <supplier_cmpd_name>
2-Phospho-L-ascorbic acid (trisodium)

> <ctcr_id>
15576

> <supplier_cmpd_id>
HY-107837

> <smiles>
OC[C@H](O)[C@H]1OC(=O)C(=C1O[Na])OP(=O)(O[Na])O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L-Ascorbic acid 2-phosphate (trisodium)",HY-107837,"2-Phospho-L-ascorbic acid (trisodium)","2-Phospho-L-ascorbic acid (trisodium)"}

> <pdid>

> <targets>
{c-Met/HGFR,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -3.9002   -5.2505    0.0000 C   0  0
   -5.2005   -5.9984    0.0000 C   0  0
   -6.4983   -5.2463    0.0000 C   0  0
   -6.4959   -3.7463    0.0000 C   0  0
   -5.1957   -2.9984    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
29657

> <plate>
HYCPK24638

> <well>
D4

> <supplier_cmpd_name>
SCR7 pyrazine

> <ctcr_id>
12025

> <supplier_cmpd_id>
HY-107845

> <smiles>
O=c1[nH]c(=S)[nH]c2c1nc(c1ccccc1)c(n2)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SCR7 pyrazine",14892-97-8,14892978,"6,7-diphenyl-2-sulfanylpteridin-4-ol","6,7diphenyl2sulfanylpteridin4ol","2,3-Dihydro-6,7-diphenyl-2-thioxo-4(1H)-pteridinone","2,3Dihydro6,7diphenyl2thioxo4(1H)pt
eridinone","6,7-diphenyl-2-sulfanylidene-1H-pteridin-4-one","6,7diphenyl2sulfanylidene1Hpteridin4one",Oprea1_571617,Oprea1571617,Oprea1-571617,"Oprea1 571617","6,7-diphenyl-2-thioxo-2,3-dihydropteridi
n-4(1H)-one","6,7diphenyl2thioxo2,3dihydropteridin4(1H)one",S,T1724}

> <pdid>

> <targets>
{DNA Ligase IV,Apoptosis,CRISPR/Cas9,DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{10688007}

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    6.4861   -8.2644    0.0000 C   0  0
    5.1884   -7.5121    0.0000 C   0  0
    5.1901   -6.0113    0.0000 O   0  0
    3.8917   -5.2586    0.0000 C   0  0
    2.5915   -6.0067    0.0000 O   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 N   0  0
    2.5966   -1.5042    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9037    0.7418    0.0000 O   0  0
    5.1966   -1.5123    0.0000 N   0  0
    5.5331   -2.9371    0.0000 C   0  0
    6.9839   -2.5559    0.0000 C   0  0
    6.6028   -1.1051    0.0000 C   0  0  1  0  0  0
    7.3340    0.1985    0.0000 C   0  0
    8.8339    0.2169    0.0000 O   0  0
    6.5681    1.4892    0.0000 N   0  0
    7.3022    2.7983    0.0000 C   0  0
    6.5363    4.0890    0.0000 C   0  0
    7.2681    5.3985    0.0000 C   0  0
    6.5000    6.6869    0.0000 C   0  0
    5.0002    6.6660    0.0000 C   0  0
    4.2684    5.3566    0.0000 C   0  0
    5.0364    4.0682    0.0000 C   0  0
    4.2290    7.9536    0.0000 C   0  0
    2.7284    7.9305    0.0000 N   0  0
    1.9577    9.2174    0.0000 O   0  0
    4.9586    9.2642    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 20 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
29658

> <plate>
HYCPK24634

> <well>
K3

> <supplier_cmpd_name>
Ximelagatran

> <ctcr_id>
14187

> <supplier_cmpd_id>
HY-10787

> <smiles>
CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)\C(=N\O)\N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"H 376/95",HY-10787,Ximelagatran,Ximelagatran}

> <pdid>

> <targets>
{Thrombin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 C   0  0
   -2.5992    1.5005    0.0000 C   0  0
   -1.3010    2.2104    0.0000 C   0  0
   -1.3027    3.7104    0.0000 C   0  0
   -2.6025    4.4589    0.0000 C   0  0
   -3.9007    3.7075    0.0000 C   0  0
   -3.8991    2.2075    0.0000 C   0  0
   -2.6073    5.9598    0.0000 C   0  0
   -1.3104    6.7135    0.0000 O   0  0
   -3.9082    6.7065    0.0000 O   0  0
   -3.8974    0.7473    0.0000 C   0  0
   -5.1949   -0.0054    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  3  0
M  END
> <name>
CCI_2022

> <id>
29659

> <plate>
HYCPK24634

> <well>
N16

> <supplier_cmpd_name>
Cilomilast

> <ctcr_id>
581

> <supplier_cmpd_id>
HY-10790

> <smiles>
COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(O)=O)C#N

> <pd_targets>
{PDE4B,PDE1B,PDE8A,PDE4A,PDE4C,PDE4D,PDEB1}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 1","Phosphodiesterase 8","Phosphodiesterase 4B","Phosphodiesterase 1B","Phosphodiesterase 8A","Phosphodiesterase 4A","Phosphodiestera
se 4D","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Intracellular signaling by second messengers","GPCR downstream signalling","DAG and IP3 signaling","G alpha (i) signalling events","CaM pathway","G alpha (s
) signalling events","Opioid Signalling","Calmodulin induced events","DARPP-32 events","Cam-PDE 1 activation"}

> <broad_targets>
{PDE4A,PDE4B,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Cilomilast,153259-65-5,153259655,Ariflo,SB-207499,SB207499,"SB 207499",Cilomelast,UNII-8ATB1C1R6X,UNII8ATB1C1R6X,8ATB1C1R6X,"4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid"
,"4cyano4(3cyclopentyloxy4methoxyphenyl)cyclohexane1carboxylic acid",CHEMBL511115,NCGC00167520-01,NCGC0016752001,4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl,4cyano4(3cyclopentyloxy4methoxyphenyl,T644
5,S1455}

> <pdid>
PD011186

> <targets>
{PDE,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{151170}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7927    6.0049    0.0000 C   0  0
    9.0914    5.2527    0.0000 C   0  0
   10.3931    5.9982    0.0000 C   0  0
   11.6895    5.2437    0.0000 C   0  0
   11.6844    3.7437    0.0000 C   0  0
   12.9809    2.9893    0.0000 F   0  0
   10.3828    2.9982    0.0000 C   0  0
    9.0863    3.7526    0.0000 C   0  0
    7.7953    7.5057    0.0000 C   0  0
    9.0946    8.2553    0.0000 C   0  0
    9.0951    9.7553    0.0000 C   0  0
    7.7963   10.5058    0.0000 C   0  0
    7.7968   12.0058    0.0000 F   0  0
    6.4970    9.7562    0.0000 C   0  0
    6.4965    8.2562    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
  3 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 29  1  0
 33 34  2  3
 34  2  1  0
M  END
> <name>
CCI_2022

> <id>
29660

> <plate>
HYCPK24640

> <well>
K7

> <supplier_cmpd_name>
Ritanserin

> <ctcr_id>
3962

> <supplier_cmpd_id>
HY-10791

> <smiles>
CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1

> <pd_targets>
{HTR2A,HTR2B,HTR6,HTR7,HTR1A,HTR2C,DRD2,ADRA1A,ADRA1B,ADRA1D,NFKB1,MAPT,ALDH1A1,ALOX15,HTR5A,PMP22,LEF,BLM,HRH1,PKM,KMT2A,MEN1,HTR1B,TSHR,RORC,NPSR1,CYP2C9,ADRA2C,CYP3A4,TP53,CYP2D6,DGKA,HIF1A,CHRM1,H
TR1D,GMNN,DRD3,LMNA,FTL,FFP,HTR1F,HSD17B10,MTOR,KDM4E,NS1,CYP2C19}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,
Protease,Reader,"Nuclear receptor","Cytochrome P450",Transferase,Kinase,"Small molecule receptor (family A GPCR)","Metallo protease",Bromodomain,"Peptide receptor (family A GPCR)","Nuclear hormone rec
eptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase","Monoamine receptor","Metallo protease MAE clan","Glycohormone receptor","Nuclear hormone receptor subfamily 1
 group F","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Atypical protein kinase group","Serotonin receptor","Dopamine re
ceptor","Adrenergic receptor","Metallo protease M34 family","Histamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 
3A4","Cytochrome P450 2D6","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily",Eraser,"Lysine demethylase","Jumonji domain-containing","Cytochrome P
450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","2.7.1.40 Pyruvate kinases","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","5-Hydroxytryptamine receptors",
"Dopamine receptors",Lipoxygenases,"Histamine receptors","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","Neuropeptide S receptor","CYP2 family: drug metabolising subset",Adrenoce
ptors,"CYP3 family","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","Chromatin modifying enzymes","1.14.11.- Histone de
methylases"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Neuronal System",Metabolism,"Developmental Biology","DNA Repair","Gene expression (Transcription)","Cell Cycle",Hemostasis,"Cellular responses to extern
al stimuli","Vesicle-mediated transport","Signaling by GPCR","Infectious disease","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Biological oxidations","Metabolism of l
ipids","Nervous system development","DNA Double-Strand Break Repair","Metabolism of carbohydrates","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Platelet activation","signaling and aggre
gation","Cellular responses to stress",Mitotic,"Membrane Trafficking","Metabolism of amino acids and derivatives","GPCR ligand binding","Leishmania infection","Signaling by Interleukins","Neurotransmi
tter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwa
nn cell myelination","Uptake and actions of bacterial toxins","Homology Directed Repair","Glucose metabolism","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Effects of PIP2 hydrolysis"
,"Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","M Phase","trans-Golgi Network Vesicle Budding","Branched-chain amino acid catabolism","Class A/1 (Rhodopsin-like receptors)","Le
ishmania parasite growth and survival","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Uptake and functi
on of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",Glycolysis,"Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Bio
synthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition","Mitotic Metaphase and Anaphase",
"Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by TP53","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signalin
g","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Biosynthesis of m
aresins","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Mitotic Anaphase","Regulation of TP53 Activity","Serotonin receptors","ADORA2B mediated anti-inflammatory c
ytokines production","Dopamine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous D
NA Pairing and Strand Exchange","Histamine receptors","CYP2E1 reactions",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Stabilization of p53","Muscarinic acetylcholine receptors","Nuclear Envelope
 (NE) Reassembly","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuc
lear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,HTR1A,HTR1B,HTR1D,HTR2A,HTR2B,HTR2C,HTR5A,HTR6,HTR7}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Q3937260,ritanserin,87051-43-2,87051432,Tiserton,Ritanserine,Ritanserina,Ritanserinum,R-55667,R55667,"R 55,667",UNII-145TFV465S,UNII145TFV465S,MFCD00069341,MLS000069360,CHEMBL267777,CHEBI:64195,145TF
V465S,NCGC00015877-06,NCGC0001587706,SMR000058511,DSSTox_CID_22594,DSSToxCID22594,DSSTox-CID-22594,"DSSTox CID 22594",DSSTox_RID_80055,DSSToxRID80055,DSSTox-RID-80055,"DSSTox RID 80055",1503421,RITANS
ERIN}

> <pdid>
PD000984

> <targets>
{5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,Histamine Receptor}

> <classes>
{antiserotonin,GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{5074}

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536    4.4230    0.0000 C   0  0
    1.7031    5.6607    0.0000 C   0  0
    2.3532    7.0124    0.0000 C   0  0
    3.8489    7.1253    0.0000 C   0  0
    4.5022    8.4765    0.0000 C   0  0
    5.9989    8.5873    0.0000 S   0  0
    6.8424    7.3469    0.0000 O   0  0
    5.3467    7.2366    0.0000 O   0  0
    6.6522    9.9385    0.0000 N   0  0
    8.1489   10.0493    0.0000 C   0  0
    8.9924    8.8089    0.0000 O   0  0
    8.8022   11.4005    0.0000 C   0  0
   10.2989   11.5113    0.0000 C   0  0
   11.1403   10.2695    0.0000 C   0  0
   12.6365   10.3772    0.0000 C   0  0
   13.2913   11.7267    0.0000 C   0  0
   12.4499   12.9685    0.0000 C   0  0
   10.9538   12.8608    0.0000 C   0  0
   10.1146   14.1051    0.0000 O   0  0
   10.7713   15.4537    0.0000 C   0  0
    4.6946    5.8864    0.0000 C   0  0
    4.0444    4.5346    0.0000 C   0  0
    4.8897    3.2954    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 15  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 38 39  1  0
 39 40  1  0
 24 41  1  0
 41 42  2  0
 42 21  1  0
 42 43  1  0
M  END
> <name>
CCI_2022

> <id>
29661

> <plate>
HYCPK24640

> <well>
C3

> <supplier_cmpd_name>
MF498

> <ctcr_id>
15129

> <supplier_cmpd_id>
HY-10794

> <smiles>
CCOc1c2C(=O)N(Cc2c(OCC)c3ncccc13)c4ccc(CS(=O)(=O)NC(=O)Cc5ccccc5OC)cc4C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10794,MF498,MF498}

> <pdid>
PD018061

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  3
   -7.7802   -3.0220    0.0000 C   0  0
   -9.0751   -3.7791    0.0000 C   0  0
   -9.0927   -0.7802    0.0000 C   0  0
  -10.3868   -1.5388    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -5.2018    2.9973    0.0000 S   0  0
   -6.5016    3.7460    0.0000 O   0  0
   -5.2012    1.9973    0.0000 O   0  0
   -6.5002    2.2462    0.0000 O   0  5
   -0.0053    6.0000    0.0000 S   0  0
   -0.0064    7.5000    0.0000 O   0  0
    1.2931    6.7511    0.0000 O   0  0
    1.2952    5.2509    0.0000 O   0  0
    2.5939    6.0014    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  3
 23 13  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 26 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
M  CHG  2  17   1  33  -1
M  END
> <name>
CCI_2022

> <id>
29662

> <plate>
HYCPK24635

> <well>
F14

> <supplier_cmpd_name>
Isosulfan blue

> <ctcr_id>
14319

> <supplier_cmpd_id>
HY-107967

> <smiles>
CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3cc(ccc3S(=O)(=O)[O-])S(=O)(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107967,"Isosulfan blue","Isosulfan blue"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   12.1845    0.4287    0.0000 O   0  0
   11.1540   -0.6613    0.0000 C   0  0  2  0  0  0
   11.4300   -2.1357    0.0000 C   0  0
   10.1131   -2.8538    0.0000 C   0  0
    9.0485   -1.8220    0.0000 N   0  0
    9.6664   -0.4682    0.0000 C   0  0
    7.5563   -1.9820    0.0000 C   0  0
    6.8090   -3.2826    0.0000 C   0  0
    5.3412   -2.9737    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.5503   -0.8693    0.0000 S   0  0
    3.8990   -0.7455    0.0000 S   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.5988    0.0025    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 18  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29663

> <plate>
HYCPK24638

> <well>
B22

> <supplier_cmpd_name>
LSN 3213128

> <ctcr_id>
14805

> <supplier_cmpd_id>
HY-107981

> <smiles>
O[C@@H]1CCN(C1)c2ccc(s2)S(=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107981,"LSN 3213128","LSN 3213128"}

> <pdid>
PD133830

> <targets>
{Antifolate}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  5  0  0  0  0            999 V2000
   10.2000    1.1254    0.0000 *   0  0
    7.7000    1.1254    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
A    1
\s1/2
M  END
> <name>
CCI_2022

> <id>
29664

> <plate>
HYCPK24641

> <well>
O4

> <supplier_cmpd_name>
Aminooxyacetic acid (hemihydrochloride)

> <ctcr_id>
15350

> <supplier_cmpd_id>
HY-107994

> <smiles>
['\s1/2'].Cl.NOCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Carboxymethoxylamine (hemihydrochloride)","Aminooxyacetate (hemihydrochloride)",HY-107994,"Aminooxyacetic acid (hemihydrochloride)","Aminooxyacetic acid (hemihydrochloride)"}

> <pdid>
PD008572

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -0.8796    2.4866    0.0000 C   0  0  1  0  0  0
   -2.0474    3.4241    0.0000 C   0  0
   -1.8138    4.9058    0.0000 N   0  0
    0.5206    3.0170    0.0000 C   0  0
    1.6873    2.0729    0.0000 C   0  0
    3.0878    2.6101    0.0000 O   0  0
    1.5310    1.0852    0.0000 O   0  0
    9.4860   -1.6047    0.0000 O   0  0
    9.4864   -0.1047    0.0000 S   0  0
   10.7860    0.6445    0.0000 O   0  0
   10.7851   -0.8553    0.0000 O   0  0
    8.1867    0.6457    0.0000 C   0  0
    8.1867    2.1457    0.0000 C   0  0
    6.8876    2.8957    0.0000 C   0  0
    5.5886    2.1457    0.0000 C   0  0
    5.5886    0.6457    0.0000 C   0  0
    6.8876   -0.1043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  6
  5  6  1  0
  6  7  1  6
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
29665

> <plate>
HYCPK24641

> <well>
O6

> <supplier_cmpd_name>
Mirogabalin besylate

> <ctcr_id>
15351

> <supplier_cmpd_id>
HY-108006

> <smiles>
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.OS(=O)(=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DS 5565 besylate",HY-108006,"Mirogabalin besylate","Mirogabalin besylate"}

> <pdid>

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 92 97  0  0  1  0            999 V2000
   -7.6956  -22.1533    0.0000 C   0  0
   -8.4235  -20.8417    0.0000 C   0  0
   -7.6520  -19.5544    0.0000 C   0  0
   -8.3803  -18.2421    0.0000 C   0  0
   -7.6089  -16.9548    0.0000 C   0  0
   -8.3372  -15.6425    0.0000 O   0  0
   -7.5657  -14.3551    0.0000 C   0  0
   -6.0658  -14.3765    0.0000 C   0  0
   -5.2974  -13.0882    0.0000 C   0  0
   -6.0288  -11.7786    0.0000 C   0  0
   -7.5287  -11.7573    0.0000 C   0  0
   -8.2971  -13.0456    0.0000 C   0  0
   -5.2621  -10.4885    0.0000 C   0  0
   -3.7622  -10.5074    0.0000 C   0  0
   -2.9958   -9.2180    0.0000 C   0  0
   -3.7293   -7.9095    0.0000 C   0  0
   -5.2292   -7.8906    0.0000 C   0  0
   -5.9956   -9.1800    0.0000 C   0  0
   -3.4524   -6.4345    0.0000 C   0  0
   -2.0372   -5.9371    0.0000 C   0  0
   -1.7605   -4.4628    0.0000 C   0  0
   -2.8988   -3.4859    0.0000 C   0  0
   -4.3139   -3.9834    0.0000 C   0  0
   -4.5907   -5.4577    0.0000 C   0  0
   -3.1460   -2.0056    0.0000 C   0  0
   -1.9880   -1.0522    0.0000 O   0  0
   -4.5513   -1.4787    0.0000 N   0  0
   -4.7976   -0.0038    0.0000 C   0  0  1  0  0  0
   -3.7078    1.2123    0.0000 C   0  0
   -2.4492    0.6488    0.0000 C   0  0  1  0  0  0
   -2.4623   -0.8512    0.0000 O   0  0
   -0.5886    1.4430    0.0000 C   0  0  2  0  0  0
    0.9300   -0.0687    0.0000 N   0  0
    0.1914   -1.2847    0.0000 C   0  0
   -1.2878   -1.0359    0.0000 O   0  0
    0.5789   -3.0805    0.0000 C   0  0  2  0  0  0
    2.0911   -3.0834    0.0000 C   0  0  1  0  0  0
    2.9965   -1.8874    0.0000 O   0  0
    2.5461   -4.6844    0.0000 C   0  0  1  0  0  0
    3.8818   -5.3669    0.0000 C   0  0
    0.9581   -5.2624    0.0000 C   0  0
   -0.4160   -4.4110    0.0000 N   0  0
   -0.7403   -5.7422    0.0000 C   0  0
    0.4898   -6.6006    0.0000 O   0  0
   -2.1258   -6.6721    0.0000 C   0  0  1  0  0  0
   -3.6464   -6.9383    0.0000 N   0  0
   -4.7598   -6.3645    0.0000 C   0  0
   -4.2523   -4.9530    0.0000 O   0  0
   -6.6438   -5.9541    0.0000 C   0  0  1  0  0  0
   -8.0455   -6.8687    0.0000 N   0  0
   -9.4956   -6.1301    0.0000 C   0  0
  -10.7549   -6.9451    0.0000 O   0  0
   -9.5738   -4.5410    0.0000 C   0  0  2  0  0  0
  -11.2114   -5.3924    0.0000 C   0  0
  -12.2771   -4.3649    0.0000 C   0  0  1  0  0  0
  -13.7329   -4.7261    0.0000 O   0  0
  -11.8682   -3.1200    0.0000 C   0  0
  -10.4047   -2.9598    0.0000 N   0  0
   -9.6619   -1.5508    0.0000 C   0  0
  -10.2087   -0.7135    0.0000 O   0  0
   -8.0232   -1.4332    0.0000 C   0  0  1  0  0  0
   -7.7306    0.1312    0.0000 N   0  0
   -6.2340    0.8143    0.0000 C   0  0
   -6.1669    2.3128    0.0000 O   0  0
   -7.0217   -2.5447    0.0000 C   0  0  1  0  0  0
   -7.4849   -3.9714    0.0000 C   0  0
   -5.5544   -2.2330    0.0000 O   0  0
   -6.9878   -4.4922    0.0000 C   0  0  2  0  0  0
   -5.8958   -3.4638    0.0000 O   0  0
   -8.4250   -4.0600    0.0000 C   0  0  1  0  0  0
   -9.5170   -5.0884    0.0000 O   0  0
   -8.7703   -2.5994    0.0000 C   0  0
  -10.2680   -2.6826    0.0000 C   0  0
  -11.0890   -1.4273    0.0000 C   0  0
  -10.4123   -0.0886    0.0000 C   0  0
  -11.2333    1.1668    0.0000 O   0  0
   -8.9146   -0.0053    0.0000 C   0  0
   -8.0936   -1.2607    0.0000 C   0  0
   -1.1633   -7.8343    0.0000 C   0  0  1  0  0  0
    0.3156   -7.5838    0.0000 C   0  0
   -1.6854   -9.2405    0.0000 O   0  0
   -0.3290    2.9130    0.0000 O   0  0
   -1.4782    3.8782    0.0000 C   0  0
   -1.2178    5.3563    0.0000 C   0  0
   -2.3670    6.3216    0.0000 N   0  3
   -2.1067    7.7988    0.0000 C   0  0
   -3.7766    5.8088    0.0000 C   0  0
   -3.5160    7.2858    0.0000 C   0  0
    8.5004   -3.9934    0.0000 C   0  0
    8.5004   -5.4934    0.0000 C   0  0
    7.2011   -6.2430    0.0000 O   0  0
    9.7997   -6.2430    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 34  1  6
 36 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 36  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  6
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  1
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  1
 54 55  1  0
 55 56  1  1
 55 57  1  0
 57 58  1  0
 58 53  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  1
 62 63  1  0
 63 28  1  0
 63 64  2  0
 61 65  1  0
 65 66  1  6
 65 67  1  0
 49 68  1  0
 68 69  1  1
 68 70  1  0
 70 71  1  1
 70 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 75 77  1  0
 77 78  2  0
 78 72  1  0
 45 79  1  0
 79 80  1  1
 79 81  1  0
 32 82  1  1
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 85 87  1  0
 85 88  1  0
 89 90  1  0
 90 91  2  0
 90 92  1  0
M  CHG  2  85   1  92  -1
M  END
> <name>
CCI_2022

> <id>
29666

> <plate>
HYCPK24636

> <well>
C10

> <supplier_cmpd_name>
Rezafungin (acetate)

> <ctcr_id>
14476

> <supplier_cmpd_id>
HY-108009A

> <smiles>
CCCCCOc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)[C@H](NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc
(O)cc7)[C@@H](C)O)OCC[N+](C)(C)C.CC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Biafungin (acetate)","CD101 (acetate)","SP-3025 (acetate)",HY-108009A,"Rezafungin (acetate)","Rezafungin (acetate)"}

> <pdid>
PD143657

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 C   0  0
    1.2960    5.2531    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  6  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
29667

> <plate>
HYCPK24637

> <well>
H18

> <supplier_cmpd_name>
Armillarisin A

> <ctcr_id>
14697

> <supplier_cmpd_id>
HY-108013

> <smiles>
CC(=O)C1=Cc2c(CO)cc(O)cc2OC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108013,"Armillarisin A","Armillarisin A"}

> <pdid>
PD118468

> <targets>
{Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    1.8032    3.1233    0.0000 Fe  0  1
    2.0781    1.5925    0.0000 O   0  0
    0.7708    0.8569    0.0000 C   0  0
    0.4435   -0.6058    0.0000 C   0  0
   -0.9881   -1.0535    0.0000 C   0  0
   -2.0916   -0.0375    0.0000 O   0  0
   -1.7635    1.4262    0.0000 C   0  0
   -0.3327    1.8729    0.0000 C   0  0
    0.2925    3.2364    0.0000 O   0  5
   -2.8668    2.4424    0.0000 C   0  0
    2.0572    4.6421    0.0000 O   0  0
    3.5321    4.9154    0.0000 C   0  0
    4.3147    6.1938    0.0000 C   0  0
    5.8142    6.1545    0.0000 C   0  0
    6.5299    4.8363    0.0000 O   0  0
    5.7462    3.5573    0.0000 C   0  0
    4.2478    3.5972    0.0000 C   0  0
    3.2153    2.5091    0.0000 O   0  5
    6.4616    2.2390    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
 14  6  1  0
 12 15  1  0
  6 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 17  1  0
 22 23  1  0
 23  6  1  0
 21 24  1  0
  6 25  1  0
 25  3  1  0
  4 26  1  0
 26 27  2  3
 27 28  1  0
 28  2  1  0
M  CHG  4   6   3  14  -1  23  -1  25  -1
M  END
> <name>
CCI_2022

> <id>
29668

> <plate>
HYCPK24635

> <well>
F3

> <supplier_cmpd_name>
Ferric maltol

> <ctcr_id>
14323

> <supplier_cmpd_id>
HY-108017

> <smiles>
CC1=C2C(=[O][Fe+3]34([O]=C5C=COC(=C5[O-]3)C)([O]=C6C=COC(=C6[O-]4)C)[O-]2)C=CO1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108017,"Ferric maltol","Ferric maltol"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    6.3982   -2.3604    0.0000 Cl  0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 N   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -6.3506   -2.2539    0.0000 C   0  0
   -7.3506   -3.3719    0.0000 C   0  0
   -6.8824   -4.7969    0.0000 C   0  0
   -7.8824   -5.9149    0.0000 F   0  0
   -5.4142   -5.1040    0.0000 C   0  0
   -4.4141   -3.9860    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 F   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20  8  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29669

> <plate>
HYCPK24636

> <well>
J3

> <supplier_cmpd_name>
Ganaplacide (hydrochloride)

> <ctcr_id>
14553

> <supplier_cmpd_id>
HY-108024A

> <smiles>
Cl.CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)c4ccc(F)cc4)C(=O)CN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"KAF156 (hydrochloride)","GNF156 (hydrochloride)",HY-108024A,"Ganaplacide (hydrochloride)","Ganaplacide (hydrochloride)"}

> <pdid>
PD078670

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
29670

> <plate>
HYCPK24635

> <well>
D17

> <supplier_cmpd_name>
GET73

> <ctcr_id>
14299

> <supplier_cmpd_id>
HY-108034

> <smiles>
COCCCC(=O)NCc1ccc(cc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108034,GET73,GET73}

> <pdid>
PD058363

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 28  0  0  1  0            999 V2000
    3.9093   -4.8681    0.0000 C   0  0
    5.3366   -4.7731    0.0000 C   0  0
    6.1581   -5.7917    0.0000 N   0  0
    6.0051   -7.4321    0.0000 C   0  0
    4.5779   -7.6025    0.0000 C   0  0
    4.8373   -6.0106    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0  2  0  0  0
    7.7003   -5.4040    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
M  END
> <name>
CCI_2022

> <id>
29671

> <plate>
HYCPK24641

> <well>
C22

> <supplier_cmpd_name>
ABT-107

> <ctcr_id>
15280

> <supplier_cmpd_id>
HY-108038

> <smiles>
C1CN2CCC1[C@H](C2)Oc3ccc(nn3)c4ccc5[nH]ccc5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108038,ABT-107,ABT-107}

> <pdid>
PD085881

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    6.4434  -12.5363    0.0000 C   0  0
    5.7954  -11.1835    0.0000 N   0  0
    6.6430   -9.9459    0.0000 C   0  0
    5.9950   -8.5931    0.0000 C   0  0
    4.4994   -8.4778    0.0000 N   0  0
    3.6519   -9.7154    0.0000 C   0  0
    4.2999  -11.0683    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.6961   -6.1265    0.0000 C   0  0
   -7.2254   -7.5507    0.0000 C   0  0
   -8.1009   -8.7687    0.0000 C   0  0
   -5.7254   -7.5431    0.0000 O   0  0
   -5.2691   -6.1142    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 27  2  0
 25 33  1  0
 33 34  1  0
 34 22  1  0
 21 35  2  0
 35 16  1  0
 35 36  1  0
 36 14  1  0
M  END
> <name>
CCI_2022

> <id>
29672

> <plate>
HYCPK24642

> <well>
C22

> <supplier_cmpd_name>
CCT 137690

> <ctcr_id>
4339

> <supplier_cmpd_id>
HY-10804

> <smiles>
CN1CCN(CC1)c2ccc(cc2)c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{1095382-05-0,1095382050,CCT137690,"CCT 137690",CCT-137690,CHEMBL1236904,cc-66,cc66,C26H31BrN8O,MLS006010283,SCHEMBL4755249,AOB2477,DTXSID30648898,HMS3656D21,BCP02554,EX-A2038,EXA2038,BDBM50335609,s27
44,ZINC58661275,AKOS024458076,AKOS026750563,BCP9000498,CCG-270006,CCG270006,CS-0706,CS0706,T2611,S2744}

> <pdid>

> <targets>
{Aurora Kinase,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{25154041}

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    8.9999   -4.1240    0.0000 Cl  0  0
    6.4992   -0.7414    0.0000 C   0  0
    5.2010   -1.4929    0.0000 N   0  0
    3.8999   -0.7448    0.0000 C   0  0
    3.8977    0.7552    0.0000 O   0  0
    2.6010   -1.4966    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7511    0.0000 C   0  0
   -2.6056  -10.5019    0.0000 F   0  0
   -0.0078  -10.5008    0.0000 F   0  0
   -1.3064  -11.2511    0.0000 F   0  0
    2.6062   -2.9975    0.0000 C   0  0
    1.3096   -3.7521    0.0000 C   0  0
    1.3147   -5.2521    0.0000 C   0  0
    2.6163   -5.9977    0.0000 C   0  0
    3.9128   -5.2433    0.0000 C   0  0
    3.9077   -3.7433    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20  7  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  6 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
29673

> <plate>
HYCPK24637

> <well>
C22

> <supplier_cmpd_name>
Almorexant

> <ctcr_id>
8209

> <supplier_cmpd_id>
HY-10805

> <smiles>
Cl.CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3ccc(cc3)C(F)(F)F)c4ccccc4

> <pd_targets>
{HCRTR1,HCRTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orexin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
{HCRTR1,HCRTR2}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{"Almorexant HCl","Almorexant hydrochloride",913358-93-7,913358937,"Almorexant (hydrochloride)",UNII-O4Z94D9A99,UNIIO4Z94D9A99,O4Z94D9A99,"act-078573 hydrochloride","act078573 hydrochloride","913358-9
3-7(Almorexant HCl),  871224-64-5 (Almorexant).","913358937(Almorexant HCl),  871224645 (Almorexant).",C29H32ClF3N2O3,SCHEMBL1935015,AOB87736,BC,T2613,S2160,Almorexant}

> <pdid>
PD046478

> <targets>
{OX Receptor,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25227440}

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2095   -5.9863    0.0000 C   0  0
   -6.5049   -5.2298    0.0000 N   0  0
   -7.8077   -5.9733    0.0000 C   0  0
   -7.8152   -7.4733    0.0000 C   0  0
   -6.5200   -8.2298    0.0000 C   0  0
   -5.2172   -7.4864    0.0000 C   0  0
   -3.9219   -8.2429    0.0000 F   0  0
   -9.1187   -8.2171    0.0000 C   0  0
  -10.4144   -7.4614    0.0000 F   0  0
   -9.1258   -9.7171    0.0000 F   0  0
  -10.4212   -8.9612    0.0000 F   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 C   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 F   0  0
    6.5005   -2.2411    0.0000 F   0  0
    5.2029   -2.9932    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
  2 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
CCI_2022

> <id>
29674

> <plate>
HYCPK24640

> <well>
J22

> <supplier_cmpd_name>
Bitopertin

> <ctcr_id>
11374

> <supplier_cmpd_id>
HY-10809

> <smiles>
C[C@H](Oc1ccc(cc1C(=O)N1CCN(CC1)c1ncc(cc1F)C(F)(F)F)S(C)(=O)=O)C(F)(F)F

> <pd_targets>
{SLC6A9,SLC6A5,KCNH2}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Voltage-gated ion channel","SLC superfamily of solute carriers","Potassium channels","SLC06 neurotransmitter transporter family","Voltage-gate
d potassium channel"}

> <pathway_chembl>
{Transporters,"Ion channels","SLC superfamily of solute carriers","Voltage-gated ion channels","SLC6 neurotransmitter transporter family","Potassium channels","Glycine transporter subfamily","Voltage-
gated potassium channels"}

> <pathway_reactome>
{"Transport of small molecules",Disease,"Muscle contraction","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Cardiac conduction","Transport of bile salts and organic 
acids","metal ions and amine compounds","SLC transporter disorders","Phase 3 - rapid repolarisation","Na+/Cl- dependent neurotransmitter transporters","Defective SLC6A5 causes hyperekplexia 3 (HKPX3)"
}

> <broad_targets>
{SLC6A5,SLC6A9}

> <broad_moa>
{"glycine transporter inhibitor"}

> <synonyms>
{Bitopertin,845614-11-1,845614111,Paliflutine,RG1678,UNII-Q8L6AN59YY,UNIIQ8L6AN59YY,RO-4917838,RO4917838,RG-1678,Q8L6AN59YY,CHEMBL1171829,R-1678,R1678,"Paliflutine (INN)","Bitopertin (USAN:INN)","RG 1
678","Ro 4917939","Bitopertin (JAN/USAN)","RO 4917838","R 1678",SCHEMBL56249,T6788}

> <pdid>
PD047488

> <targets>
{GlyT1,GlyT}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{24946690}

$$$$
CCI_2022
  SciTegic11012413012D

 32 32  0  0  1  0            999 V2000
    7.7882   -3.0088    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    5.6234   -3.2592    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.7602   -3.2585    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    8.6484  -10.0202    0.0000 O   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 N   0  3
   10.3751  -13.5253    0.0000 N   0  5
    7.7865   -7.5167    0.0000 C   0  0  1  0  0  0
    9.0858   -8.2680    0.0000 C   0  0
    9.0857   -9.2680    0.0000 C   0  0
   10.3851   -7.5184    0.0000 C   0  0
    7.7867   -6.0158    0.0000 C   0  0
    6.9210   -5.5152    0.0000 O   0  0
    9.0860   -5.2664    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  2  0
 26 19  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  2  24   1  25  -1
M  END
> <name>
CCI_2022

> <id>
29675

> <plate>
HYCPK24646

> <well>
F5

> <supplier_cmpd_name>
Z-LVG-CHN2

> <ctcr_id>
15915

> <supplier_cmpd_id>
HY-108137

> <smiles>
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)C=[N+]=[N-])[C@@H](C(C)C)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108137,Z-LVG-CHN2,Z-LVG-CHN2}

> <pdid>

> <targets>
{Cathepsin,HSV,SARS-CoV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 S   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.1107   -6.9172    0.0000 C   0  0
    5.2311   -8.1322    0.0000 O   0  0
    7.6035   -7.0719    0.0000 N   0  0
    8.2168   -8.4417    0.0000 C   0  0
    9.7096   -8.5964    0.0000 C   0  0
   10.3229   -9.9662    0.0000 C   0  0
   11.8157  -10.1210    0.0000 C   0  0
   12.6952   -8.9059    0.0000 O   0  0
   12.4286  -11.4900    0.0000 O   0  0
    7.3392   -9.6593    0.0000 C   0  0
    5.8469   -9.5077    0.0000 O   0  0
    7.9537  -11.0276    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  7  1  0
 14 15  2  0
 15  4  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
CCI_2022

> <id>
29676

> <plate>
HYCPK24638

> <well>
B8

> <supplier_cmpd_name>
Raltitrexed

> <ctcr_id>
595

> <supplier_cmpd_id>
HY-10821

> <smiles>
CN(Cc1ccc2nc(C)nc(O)c2c1)c3sc(cc3)C(=O)NC(CCC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S1192,Raltitrexed}

> <pdid>

> <targets>
{DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog,Thymidylate Synthase}

> <classes>
{DNA Damage,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{368341}

$$$$
CCI_2022
  SciTegic11012413012D

 17 16  0  0  1  0            999 V2000
   11.4915   -2.2557    0.0000 Cl  0  0
    8.9915   -2.2557    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1950   -3.0115    0.0000 C   0  0
    6.4915   -3.7659    0.0000 C   0  0
    6.4864   -5.2659    0.0000 C   0  0
    5.1848   -6.0115    0.0000 C   0  0
    3.8883   -5.2570    0.0000 C   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
29677

> <plate>
HYCPK24640

> <well>
L8

> <supplier_cmpd_name>
Lanicemine (dihydrochloride)

> <ctcr_id>
15226

> <supplier_cmpd_id>
HY-108235A

> <smiles>
Cl.Cl.N[C@@H](Cc1ccccn1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AZD6765 (dihydrochloride)","ARL 15896AR",HY-108235A,"Lanicemine (dihydrochloride)","Lanicemine (dihydrochloride)"}

> <pdid>
PD018136

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    7.7877   -1.5038    0.0000 C   0  0
    7.7899   -3.0038    0.0000 O   0  0
    6.4916   -3.7569    0.0000 C   0  0
    6.4916   -5.2569    0.0000 C   0  0
    5.1926   -6.0069    0.0000 C   0  0
    3.8935   -5.2569    0.0000 C   0  0
    3.8935   -3.7569    0.0000 C   0  0
    5.1926   -3.0069    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5030    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1884    2.6409    0.0000 C   0  0
   -4.6235    3.0601    0.0000 C   0  0
   -4.9782    4.5176    0.0000 C   0  0
   -3.8933    5.5535    0.0000 C   0  0
   -4.2480    7.0110    0.0000 F   0  0
   -2.4538    5.1320    0.0000 C   0  0
   -2.0991    3.6745    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0  2  0  0  0
   -0.0034   -3.0048    0.0000 C   0  0
    1.2952   -5.2556    0.0000 N   0  0
   -0.0043   -6.0064    0.0000 C   0  0
   -1.3034   -5.2564    0.0000 O   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -1.3035   -8.2577    0.0000 F   0  0
   -0.0045   -9.0072    0.0000 F   0  0
    1.2943   -8.2572    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 15 26  2  0
 26 11  1  0
  9 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
CCI_2022

> <id>
29678

> <plate>
HYCPK24640

> <well>
N10

> <supplier_cmpd_name>
AZD5423

> <ctcr_id>
15236

> <supplier_cmpd_id>
HY-108243

> <smiles>
COc1cccc(c1)[C@@H](Oc2ccc3c(cnn3c4ccc(F)cc4)c2)[C@H](C)NC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108243,AZD5423,AZD5423}

> <pdid>
PD058161

> <targets>
{Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1247   -2.0836    0.0000 O   0  0
   -1.0255   -3.6140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
29679

> <plate>
HYCPK24634

> <well>
E15

> <supplier_cmpd_name>
(Rac)-Telmesteine

> <ctcr_id>
14106

> <supplier_cmpd_id>
HY-108285

> <smiles>
CCOC(=O)N1CSCC1C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108285,(Rac)-Telmesteine,(Rac)-Telmesteine}

> <pdid>
PD062107

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
    9.0999    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
29680

> <plate>
HYCPK24640

> <well>
L12

> <supplier_cmpd_name>
Pivagabine

> <ctcr_id>
15218

> <supplier_cmpd_id>
HY-108295

> <smiles>
CC(C)(C)C(=O)NCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CXB-722,HY-108295,Pivagabine,Pivagabine}

> <pdid>
PD013773

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 30  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 F   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 F   0  0
    0.0011    1.5002    0.0000 F   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 F   0  0
    1.3011   -0.7502    0.0000 F   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 F   0  0
    4.7659    1.2501    0.0000 F   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 F   0  0
    5.6340    1.2501    0.0000 F   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.0000    0.0000 F   0  0
    6.9340   -0.5001    0.0000 F   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 F   0  0
    9.0999    2.2500    0.0000 F   0  0
   10.3988    1.5002    0.0000 F   0  0
    5.2030   -1.5008    0.0000 C   0  0
    3.9026   -0.7533    0.0000 F   0  0
    3.9053   -2.2531    0.0000 F   0  0
    6.5039   -2.2494    0.0000 C   0  0
    6.5023   -1.2494    0.0000 F   0  0
    7.3690   -1.7479    0.0000 F   0  0
    6.5070   -3.7502    0.0000 C   0  0
    7.8071   -4.4984    0.0000 F   0  0
    6.5093   -5.2502    0.0000 F   0  0
    5.2092   -4.5025    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
29681

> <plate>
HYCPK24634

> <well>
E11

> <supplier_cmpd_name>
Perfluamine

> <ctcr_id>
14102

> <supplier_cmpd_id>
HY-108299

> <smiles>
FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Perfluorotripropylamine,FTPA,Tris(perfluoropropyl)amine,HY-108299,Perfluamine,Perfluamine}

> <pdid>
PD072206

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -3.5894   -8.6441    0.0000 C   0  0
   -3.9462   -7.1872    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 O   0  0
   -5.0097   -2.8083    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 N   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 O   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 16 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 11  2  0
 30 15  1  0
M  END
> <name>
CCI_2022

> <id>
29682

> <plate>
HYCPK24643

> <well>
J11

> <supplier_cmpd_name>
T-00127_HEV1

> <ctcr_id>
15563

> <supplier_cmpd_id>
HY-108313

> <smiles>
COc1ccc(cc1OC)c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108313,T-00127_HEV1,T-00127_HEV1}

> <pdid>
PD102634

> <targets>
{PI4K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
29683

> <plate>
HYCPK24634

> <well>
M21

> <supplier_cmpd_name>
6-Aminochrysene

> <ctcr_id>
14212

> <supplier_cmpd_id>
HY-108315

> <smiles>
Nc1cc2c3ccccc3ccc2c4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Chrysenamine,HY-108315,6-Aminochrysene,6-Aminochrysene}

> <pdid>
PD007045

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 S   0  0
   -1.3190    2.2220    0.0000 O   0  0
   -2.6389    4.4999    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 16 18  2  0
M  END
> <name>
CCI_2022

> <id>
29684

> <plate>
HYCPK24634

> <well>
C13

> <supplier_cmpd_name>
Sultiame

> <ctcr_id>
14077

> <supplier_cmpd_id>
HY-108316

> <smiles>
NS(=O)(=O)c1ccc(cc1)N2CCCCS2(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108316,Sultiame,Sultiame}

> <pdid>
PD004500

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    9.0819   -9.7710    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0  1  0  0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 O   0  0
    9.0776  -12.7726    0.0000 N   0  0
    9.2155  -14.2535    0.0000 C   0  0
   10.6827  -14.5653    0.0000 C   0  0
   11.4327  -13.2663    0.0000 C   0  0
   10.4290  -12.1516    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  CHG  2  18   1  20  -1
M  END
> <name>
CCI_2022

> <id>
29685

> <plate>
HYCPK24634

> <well>
I13

> <supplier_cmpd_name>
DPP-IV-IN-2

> <ctcr_id>
14153

> <supplier_cmpd_id>
HY-108319

> <smiles>
N[C@@H](CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])C(=O)N2CCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108319,DPP-IV-IN-2,DPP-IV-IN-2}

> <pdid>
PD078517

> <targets>
{Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3032   -3.7490    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4930    3.7570    0.0000 C   0  0
    6.4883    5.2571    0.0000 C   0  0
    7.7850    6.0112    0.0000 C   0  0
    9.0864    5.2653    0.0000 C   0  0
    9.0912    3.7653    0.0000 C   0  0
    7.7945    3.0112    0.0000 C   0  0
    7.7993    1.5112    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
29686

> <plate>
HYCPK24645

> <well>
G17

> <supplier_cmpd_name>
Brequinar

> <ctcr_id>
13440

> <supplier_cmpd_id>
HY-108325

> <smiles>
Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F

> <pd_targets>
{DHODH,DHFR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of nucleotides",Mitotic,"Nucleobase biosynthesis","Mitotic G1 phase and G1/S transition","Pyrimidine biosynthesis","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{DHODH}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor"}

> <synonyms>
{Brequinar,96187-53-0,96187530,Biphenquinate,"NSC 368390","6-fluoro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid","6fluoro2(2'fluorobiphenyl4yl)3methylquinoline4carboxylic acid",NSC-
368390,NSC368390,UNII-5XL19F49H6,UNII5XL19F49H6,"6-fluoro-2-(4-(2-fluorophenyl)phenyl)-3-methylquinoline-4-carboxylic acid","6fluoro2(4(2fluorophenyl)phenyl)3methylquinoline4carboxylic acid",Dup-785,D
up785,5XL19F49H6,N,T5013}

> <pdid>
PD006843

> <targets>
{Others,Dihydroorotate Dehydrogenase,DNA/RNA Synthesis,Virus Protease}

> <classes>
{Others,Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{57030}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    9.0751    3.7791    0.0000 C   0  0
    7.7802    3.0220    0.0000 N   0  0
    6.4773    3.7652    0.0000 C   0  0
    7.7876    1.5211    0.0000 C   0  0
    9.0905    0.7779    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 N   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 11  1  0
 20 15  2  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
  9 31  1  0
 31 32  2  0
 32  6  1  0
M  END
> <name>
CCI_2022

> <id>
29687

> <plate>
HYCPK24634

> <well>
E13

> <supplier_cmpd_name>
PF-04937319

> <ctcr_id>
14104

> <supplier_cmpd_id>
HY-108328

> <smiles>
CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108328,PF-04937319,PF-04937319}

> <pdid>
PD039866

> <targets>
{Glucokinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -1.3101    6.7502    0.0000 N   0  0
   -2.6024    2.9967    0.0000 C   0  0
   -3.9001    2.2444    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  3  0
M  CHG  2   8   1   9  -1
M  END
> <name>
CCI_2022

> <id>
29688

> <plate>
HYCPK24644

> <well>
F5

> <supplier_cmpd_name>
AG126

> <ctcr_id>
4689

> <supplier_cmpd_id>
HY-108330

> <smiles>
Oc1cc(ccc1[N+]([O-])=O)C=C(C#N)C#N

> <pd_targets>
{HSD17B10,PYK,MAPT,ALDH1A1,FFP,POLB,ALD,BLM,CYP2C9,KDM4E,RORC,TDP1,LMNA,RECQL,HPGD,CYP1A2,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor","Other nuclear protein",Oxidoreductase,Transferase,"Cytochrome P450",Eraser,"Nuclear receptor",Hydrolase,"Cytochrome P45
0 family 2","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 2C","Jumonji domain-containing","Nuclear hormone r
eceptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P45
0 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","1F. Retin
oic acid-related orphans","Prostaglandin synthases","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Gene expression (Transcription)","Cell Cycle","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Biological oxidations","B
ase Excision Repair","DNA Double-Strand Break Repair","RNA Polymerase II Transcription",Mitotic,"Metabolism of lipids","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynapt
ic signal transmission","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Generic Transcription Pathway","Nonhomologous End-Joining (NHEJ)"
,"M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide pa
tch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Mitotic Met
aphase and Anaphase","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)",Xenobiotics
,"RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Homologous DNA Pairi
ng and Strand Exchange","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Presynaptic phase 
of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{G12,118409-62-4,118409624,AG-126,AG126,"AG 126","Tyrphostin AG 126",ag126,alpha-Cyano-(3-hydroxy-4-nitro)cinnamonitrile,alphaCyano(3hydroxy4nitro)cinnamonitrile,"Tyrphostin AG126",UNII-7YA4AMD1JC,UNI
I7YA4AMD1JC,2-((3-hydroxy-4-nitrophenyl)methylidene)propanedinitrile,2((3hydroxy4nitrophenyl)methylidene)propanedinitrile,7YA4AMD1JC,Propanedinitrile,((3-hydroxy-4-nitrophenyl),((3hydroxy4nitrophenyl)
,T4092,EI-263}

> <pdid>
PD014824

> <targets>
{IRAK,ERK}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{2046}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.3371    2.9810    0.0000 C   0  0
   -6.8048    3.2905    0.0000 N   0  0
   -7.5527    1.9903    0.0000 C   0  0
   -9.0450    1.8310    0.0000 C   0  0
   -9.5441    0.4147    0.0000 C   0  0
  -11.0194    0.1437    0.0000 C   0  0
  -11.9917    1.2859    0.0000 C   0  0
  -11.4887    2.6991    0.0000 C   0  0
  -10.0134    2.9700    0.0000 C   0  0
   -9.5100    4.3830    0.0000 C   0  0
  -13.4679    1.0149    0.0000 S   0  0
  -13.9718   -0.3980    0.0000 O   0  0
  -14.4398    2.1574    0.0000 O   0  0
  -14.9433    0.7446    0.0000 C   0  0
   -6.5472    0.8772    0.0000 N   0  0
   -6.8480   -0.5924    0.0000 C   0  0
   -4.2174    3.9803    0.0000 C   0  0
   -2.7654    3.6256    0.0000 C   0  0
   -1.7292    4.7101    0.0000 C   0  0
   -2.1503    6.1498    0.0000 N   0  0
   -3.6077    6.5049    0.0000 C   0  0
   -4.6439    5.4204    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 16 28  1  0
 28 13  1  0
 28 29  1  0
 14 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
29689

> <plate>
HYCPK24634

> <well>
I21

> <supplier_cmpd_name>
SB-633825

> <ctcr_id>
14158

> <supplier_cmpd_id>
HY-108333

> <smiles>
COc1ccc2cc(ccc2c1)c3c(nc(c4ccc(cc4C)S(=O)(=O)C)n3C)c5ccncc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108333,SB-633825,SB-633825}

> <pdid>
PD003958

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    7.0441   -7.0184    0.0000 C   0  0
    6.2959   -8.3185    0.0000 O   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -4.0404    5.2322    0.0000 C   0  0
   -5.5083    5.5410    0.0000 N   0  0
   -6.2556    4.2405    0.0000 N   0  0
   -5.2496    3.1278    0.0000 N   0  0
   -7.7478    4.0805    0.0000 C   0  0
   -8.9345    4.9301    0.0000 C   0  0
   -9.7767    3.6888    0.0000 C   0  0
   -8.5354    2.8466    0.0000 C   0  0
    4.0452   -7.0225    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  1  0
 16 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
  7 33  2  0
 33  3  1  0
M  END
> <name>
CCI_2022

> <id>
29690

> <plate>
HYCPK24634

> <well>
I3

> <supplier_cmpd_name>
PF-06471553

> <ctcr_id>
14160

> <supplier_cmpd_id>
HY-108339

> <smiles>
COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc4cnn(n4)C5CCC5)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108339,PF-06471553,PF-06471553}

> <pdid>
PD064351

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   11.5277   -5.0153    0.0000 Cl  0  0
   12.8993   -4.4081    0.0000 C   0  0
   14.1967   -5.1610    0.0000 C   0  0
   15.3136   -4.1597    0.0000 N   0  0
   14.6955   -2.8068    0.0000 N   0  0
   13.2144   -2.9416    0.0000 C   0  0
   15.4486   -1.5086    0.0000 C   0  0
   16.6154   -0.7598    0.0000 C   0  0
   16.6138   -2.2598    0.0000 C   0  0
   14.6993   -0.2107    0.0000 C   0  0
   15.3094    1.1596    0.0000 N   0  0
   14.1951    2.1626    0.0000 C   0  0
   14.1951    3.6626    0.0000 C   0  0
   12.8961    4.4126    0.0000 C   0  0
   11.5970    3.6626    0.0000 C   0  0
   11.5970    2.1626    0.0000 N   0  0
   12.8961    1.4126    0.0000 C   0  0
   13.2075   -0.0539    0.0000 N   0  0
   10.2973    4.4130    0.0000 N   0  0
   10.2949    5.9130    0.0000 C   0  0
    8.9946    6.6610    0.0000 C   0  0
    7.6968    5.9089    0.0000 C   0  0
    7.6992    4.4089    0.0000 C   0  0  2  0  0  0
    8.9994    3.6610    0.0000 C   0  0
    6.4022    3.6537    0.0000 C   0  0
    5.1006    4.3994    0.0000 O   0  0
    6.4067    2.1529    0.0000 N   0  0
    5.1975    1.2870    0.0000 C   0  0
    5.6683   -0.1373    0.0000 C   0  0
    7.1683   -0.1297    0.0000 C   0  0
    7.6246    1.2993    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 15  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  6
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
M  END
> <name>
CCI_2022

> <id>
29691

> <plate>
HYCPK24634

> <well>
M9

> <supplier_cmpd_name>
PF-06424439 (methanesulfonate)

> <ctcr_id>
14219

> <supplier_cmpd_id>
HY-108341A

> <smiles>
CS(=O)(=O)O.Clc1cnn(c1)C2(CC2)c3nc4ccc(nc4[nH]3)N5CCC[C@H](C5)C(=O)N6CCCC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108341A,"PF-06424439 (methanesulfonate)","PF-06424439 (methanesulfonate)"}

> <pdid>
PD070473

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
    7.6876   -0.0058    0.0000 Cl  0  0
    5.1762  -10.5114    0.0000 C   0  0
    3.8787   -9.7587    0.0000 O   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 C   0  0
   -1.3074    8.2488    0.0000 C   0  0
   -1.3067    9.7496    0.0000 O   0  0
   -0.0078   10.4999    0.0000 C   0  0
   -2.6053    7.4967    0.0000 C   0  0
   -3.9077    8.2424    0.0000 O   0  0
   -5.2045    7.4885    0.0000 C   0  0
   -2.6029    5.9967    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    1.2805   -8.2466    0.0000 O   0  0
   -0.0149   -7.4903    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 17  1  0
 26 27  1  0
 27 14  1  0
 13 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 28  1  0
 37 38  2  0
 38 11  1  0
  7 39  1  0
 39 40  2  0
 40  4  1  0
 40 41  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
29692

> <plate>
HYCPK24644

> <well>
E9

> <supplier_cmpd_name>
CP-100356 (hydrochloride)

> <ctcr_id>
15662

> <supplier_cmpd_id>
HY-108347

> <smiles>
Cl.COc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c5cc(OC)c(OC)cc5n2)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108347,"CP-100356 (hydrochloride)","CP-100356 (hydrochloride)"}

> <pdid>
PD033435

> <targets>
{BCRP,P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.6580    2.9476    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 F   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1985   -2.9860    0.0000 F   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  3  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 13  1  0
  9 21  1  0
 21 22  3  0
M  END
> <name>
CCI_2022

> <id>
29693

> <plate>
HYCPK24634

> <well>
G7

> <supplier_cmpd_name>
Cruzain-IN-1

> <ctcr_id>
13507

> <supplier_cmpd_id>
HY-10836

> <smiles>
CCN1C=NC2=C1N=C(N=C2NC1=CC(F)=CC(F)=C1)C#N

> <pd_targets>
{CTSL,CTSC,CASP4,KLK4,CTSK,MMP14,CTSH,ADAM17,CTSS,CTSV,BACE1,CTSZ,CTSB,PROK}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Serine protease","Metallo protease","Aspartic protease","Cysteine protease CA clan","Cysteine protease CD clan","Serine protease PA clan","Metallo protease MAM cl
an","Aspartic protease AA clan","Serine protease SB clan","Cysteine protease C1A family","Cysteine protease C14 family","Serine protease S1A subfamily","Metallo protease M10A subfamily","Metallo prote
ase M12B subfamily","Aspartic protease A1A subfamily","Serine protease S8A subfamily","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","CD: Cysteine (C) Peptidases","PA: Serine (S) Peptidases","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidases","C1: Papain","C
14: Caspase","S1: Chymotrypsin","M10: Matrix metallopeptidase","M12: Astacin/Adamalysin","A1: Pepsin"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Immune System","Gene expression (Transcription)","Extracellular matrix organization","Infectious disease","Post-translational protein modification","Innate Immune Sy
stem","RNA Polymerase II Transcription","Degradation of the extracellular matrix","Adaptive Immune System","Amyloid fiber formation","SARS-CoV Infections","Asparagine N-linked glycosylation","Nucleoti
de-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Generic Transcription Pathway","Activation of Matrix Metalloproteinases","MHC class II antigen presentation","Lei
shmania infection","Class I MHC mediated antigen processing & presentation","Toll-like Receptor Cascades","SARS-CoV-1 Infection","Transport to the Golgi and subsequent modification","NOD1/2 Signaling 
Pathway","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Antigen processing-Cross presentation","Trafficking and processing of endosomal TLR","Attachment and Entry","E
R to Golgi Anterograde Transport","RUNX1 regulates transcription of genes involved in differentiation of keratinocytes","Anti-inflammatory response favouring Leishmania parasite infection","Endosomal/
Vacuolar pathway","Cargo concentration in the ER","CD163 mediating an anti-inflammatory response"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cruzain-IN-1,CruzainIN1,1199523-24-4,1199523244,ML092,CHEMBL567341,MMV676881,"6-(3,5-difluoroanilino)-9-ethyl-2-purinecarbonitrile","6(3,5difluoroanilino)9ethyl2purinecarbonitrile","6-(3,5-difluoroan
ilino)-9-ethylpurine-2-carbonitrile","6(3,5difluoroanilino)9ethylpurine2carbonitrile","6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-carbonitrile","6(3,5Difluorophenylamino)9ethyl9Hpurine2carbonitri
le",6-((3,6((3,5-difluorophen,5difluorophen,T4736}

> <pdid>
PD016037

> <targets>
{Cruzain,Others}

> <classes>
{Microbiology&virology,Others}

> <pubchem_cids>
{44143088}

$$$$
CCI_2022
  SciTegic11012413012D

 54 56  0  0  1  0            999 V2000
   -0.7801   -6.0207    0.0000 C   0  0
   -0.5245   -4.5427    0.0000 C   0  0
    0.8838   -4.0238    0.0000 C   0  0
    1.1378   -2.5556    0.0000 N   0  0
   -0.1220   -1.0216    0.0000 C   0  0
    0.8362    0.1336    0.0000 C   0  0  1  0  0  0
    0.3157    1.5413    0.0000 C   0  0  2  0  0  0
    1.2739    2.6965    0.0000 C   0  0  2  0  0  0
    0.7534    4.1042    0.0000 C   0  0  2  0  0  0
    1.7116    5.2593    0.0000 O   0  0
    3.1902    5.0068    0.0000 C   0  0
    4.1483    6.1609    0.0000 O   0  0
    3.7106    3.5991    0.0000 C   0  0  1  0  0  0
    5.1892    3.3466    0.0000 C   0  0  2  0  0  0
    5.7097    1.9389    0.0000 C   0  0  1  0  0  0
    4.7515    0.7837    0.0000 C   0  0  2  0  0  0
    5.2719   -0.6240    0.0000 C   0  0  2  0  0  0
    4.3138   -1.7792    0.0000 C   0  0
    2.8352   -1.5267    0.0000 C   0  0  1  0  0  0
    2.5550   -0.0531    0.0000 C   0  0
    5.7592   -2.0427    0.0000 C   0  0
    6.2025    0.5524    0.0000 O   0  0
    3.2743    0.5182    0.0000 O   0  0
    2.7648   -0.8935    0.0000 C   0  0  1  0  0  0
    3.2787   -2.3028    0.0000 C   0  0  1  0  0  0
    2.3153   -3.4525    0.0000 C   0  0  2  0  0  0
    0.8379   -3.1930    0.0000 C   0  0
    0.3239   -1.7838    0.0000 C   0  0  2  0  0  0
    1.2874   -0.6341    0.0000 O   0  0
   -1.1534   -1.5243    0.0000 C   0  0
    2.8324   -4.8614    0.0000 N   0  0
    4.3102   -5.1188    0.0000 C   0  0
    1.8710   -6.0128    0.0000 C   0  0
    4.7561   -2.5623    0.0000 O   0  0
    7.1882    1.6864    0.0000 C   0  0
    6.1454    4.5034    0.0000 O   0  0
    7.6254    4.2547    0.0000 C   0  0  1  0  0  0
    8.5828    5.4095    0.0000 C   0  0
   10.0615    5.1580    0.0000 C   0  0  1  0  0  0
   10.5830    3.7516    0.0000 C   0  0  2  0  0  0
    9.6258    2.5967    0.0000 C   0  0  1  0  0  0
    8.1470    2.8483    0.0000 O   0  0
   10.1473    1.1903    0.0000 C   0  0
   12.0618    3.5000    0.0000 O   0  0
    9.5057    6.5512    0.0000 C   0  0
   11.5144    4.8738    0.0000 O   0  0
   12.0365    3.4676    0.0000 C   0  0
    2.7524    2.4450    0.0000 C   0  0
   -0.7265    4.3538    0.0000 C   0  0
   -1.6828    3.1982    0.0000 C   0  0
    2.2043    3.8730    0.0000 C   0  0
    1.7613    1.2778    0.0000 O   0  0
   -1.1629    1.7938    0.0000 O   0  0
    2.3148   -0.1189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  4  1  0
 19 20  1  6
 17 21  1  1
 17 22  1  0
 16 23  1  6
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  1
 26 31  1  1
 31 32  1  0
 31 33  1  0
 25 34  1  6
 15 35  1  6
 14 36  1  1
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 41 43  1  6
 40 44  1  1
 39 45  1  6
 39 46  1  0
 46 47  1  0
 13 48  1  1
  9 49  1  1
 49 50  1  0
  8 51  1  6
  8 52  1  0
  7 53  1  1
  6 54  1  1
M  END
> <name>
CCI_2022

> <id>
29694

> <plate>
HYCPK24636

> <well>
O6

> <supplier_cmpd_name>
Gamithromycin

> <ctcr_id>
12108

> <supplier_cmpd_id>
HY-108365

> <smiles>
CCCN1C[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@](C[C@H]1C)(C)O)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)CC)(C)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Gamithromycin,145435-72-9,145435729,UNII-ZE856183S0,UNIIZE856183S0,ZE856183S0,"ML-1,709,460","ML1,709,460","Gamithromycin (USAN:INN)",CHEMBL2107342,C40H76N2O12,EX-A1349,EXA1349,7184AA,MFCD09954125,s5
328,ZINC169292837,CS-7858,CS7858,DB11416,DS-4441,DS4441,"Gamithromycin 100 microg/mL in Methanol",AC-32,AC32,T3629}

> <pdid>
PD056670

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{59364992}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 S   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -3.9443    5.6380    0.0000 C   0  0
    0.3251    8.7508    0.0000 C   0  0
    1.8194    8.7060    0.0000 C   0  0
    2.6073    9.9824    0.0000 C   0  0
    1.8958   11.3029    0.0000 C   0  0
    0.3964   11.3470    0.0000 C   0  0
   -0.3914   10.0705    0.0000 C   0  0
    2.6841   12.5801    0.0000 C   0  0
    4.1834   12.5369    0.0000 F   0  0
    1.9721   13.9003    0.0000 F   0  0
    3.4713   13.8569    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  4 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
CCI_2022

> <id>
29695

> <plate>
HYCPK24638

> <well>
H4

> <supplier_cmpd_name>
GW 501516

> <ctcr_id>
6439

> <supplier_cmpd_id>
HY-10838

> <smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O

> <pd_targets>
{PPARG,PPARD,PPARA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormon
e receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Generic Transcription Pathway",
"Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Transcriptional Regulation by MECP2","Pyruvate metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","MECP2 
regulates transcription factors","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARA,PPARD}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{317318-70-0,317318700,GW501516,"GW 501516",Endurobol,GW-501516,GSK-516,GSK516,GW1516,UNII-7I2HA1NU22,UNII7I2HA1NU22,"GW 1516",GW-1516,GW-516,GW516,CHEMBL38943,7I2HA1NU22,CHEBI:73726,"GW501,516","GW 5
01,516","GW-501,516",Cardarine,"GSK 516",PubChem18349,"GW501516 (Cardarine)","GW501516 (",T6151,S1473}

> <pdid>
PD008609

> <targets>
{PPAR,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{9803963}

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.9154   -3.1134    0.0000 C   0  0
   13.0345   -2.1146    0.0000 N   0  0
   14.5022   -2.4241    0.0000 N   0  0
   15.2502   -1.1239    0.0000 C   0  0
   14.2447   -0.0108    0.0000 N   0  0
   12.8943   -0.6340    0.0000 C   0  0
   11.5946    0.1164    0.0000 C   0  0  2  0  0  0
   11.5946    1.6164    0.0000 C   0  0  2  0  0  0
   10.2955    2.3664    0.0000 N   0  0
    8.9965    1.6164    0.0000 C   0  0
    7.6975    2.3664    0.0000 C   0  0
    6.3984    1.6164    0.0000 C   0  0
    5.0994    2.3664    0.0000 F   0  0
    6.3984    0.1164    0.0000 C   0  0
    7.6975   -0.6336    0.0000 C   0  0
    7.6975   -2.1336    0.0000 C   0  0
    6.3984   -2.8836    0.0000 O   0  0
    8.9965   -2.8836    0.0000 N   0  0
   10.2956   -2.1336    0.0000 N   0  0
   10.2955   -0.6336    0.0000 C   0  0
    8.9965    0.1164    0.0000 C   0  0
   12.8943    2.3668    0.0000 C   0  0
   12.8967    3.8669    0.0000 C   0  0
   14.1970    4.6148    0.0000 C   0  0
   15.4948    3.8627    0.0000 C   0  0
   16.7950    4.6107    0.0000 F   0  0
   15.4924    2.3627    0.0000 C   0  0
   14.1922    1.6148    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 31 18  1  0
 31 32  1  0
 32 21  1  0
 32 26  2  0
 19 33  1  6
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
M  END
> <name>
CCI_2022

> <id>
29696

> <plate>
HYCPK24642

> <well>
O5

> <supplier_cmpd_name>
Talazoparib tosylate

> <ctcr_id>
16155

> <supplier_cmpd_id>
HY-108413

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.Cn2ncnc2[C@@H]3[C@H](Nc4cc(F)cc5C(=O)NN=C3c45)c6ccc(F)cc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BMN 673ts",HY-108413,"Talazoparib tosylate","Talazoparib tosylate"}

> <pdid>
PD010641

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 C   0  0
    5.1973    2.9959    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20  2  1  0
 20 13  1  0
M  END
> <name>
CCI_2022

> <id>
29697

> <plate>
HYCPK24640

> <well>
M8

> <supplier_cmpd_name>
Ro 08-2750

> <ctcr_id>
4562

> <supplier_cmpd_id>
HY-108466

> <smiles>
CN1c2cc(C=O)c(C)cc2N=C3C(=O)NC(=O)N=C13

> <pd_targets>
{RECQL,MAPT,BLM,NTRK1,ALD,NGF,TDP2,KMT2A,MEN1,RORC}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Secreted protein","Epigenetic regulator","Transcription factor",Kinase,Phosphodiesterase,Reader,"Nuclear receptor",Protease,"Protein Kinase",Bromodomain,"Nuclear hor
mone receptor subfamily 1","Cysteine protease","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Tyrosine protein kinase Trk family","Nuclear hormon
e receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Nuclear hormone receptors","Receptor kinases","1F. Retinoic acid-related orphans","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type VII RTKs: Neurotrophi
n receptor/Trk family"}

> <pathway_reactome>
{"Neuronal System","DNA Repair","Signal Transduction","Gene expression (Transcription)","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases
","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Signaling by NTRKs","Nonhomologous End-Joining (NHEJ)","Generic Transc
ription Pathway","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by NTRK1 (TRKA)","Transcriptional regul
ation by RUNX3","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Signalling to ERKs","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downst
ream of NMDARs","Homologous DNA Pairing and Strand Exchange","Prolonged ERK activation events","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation"}

> <broad_targets>
{NGF,NGFR}

> <broad_moa>
{"NGF binding inhibitor"}

> <synonyms>
{"O 08275","Ro 08-2750","Ro 082750",37854-59-4,37854594,CHEMBL1397270,"7,10-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo(g)pteridine-8-carbaldehyde","7,10dimethyl2,4dioxo2,3,4,10tetrahydrobenzo(g)pteri
dine8carbaldehyde","7,10-dimethyl-2,4-dioxobenzo(g)pteridine-8-carbaldehyde","7,10dimethyl2,4dioxobenzo(g)pteridine8carbaldehyde","7,10-dimethyl-2,4-dioxo-8-benzo(g)pteridinecarboxaldehyde","7,10dimet
hyl2,4dioxo8benzo(g)pteridinecarboxaldehyde",SCHEMBL1,2272}

> <pdid>
PD021729

> <targets>
{RTKs,TrkR,TrkA,Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{17756791}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    8.9073   -2.2473    0.0000 Cl  0  0
    6.4073   -2.2473    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 S   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 N   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  7  1  0
 13 14  2  0
 14  4  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  9 22  1  0
M  END
> <name>
CCI_2022

> <id>
29698

> <plate>
HYCPK24640

> <well>
G16

> <supplier_cmpd_name>
Nolatrexed dihydrochloride

> <ctcr_id>
16088

> <supplier_cmpd_id>
HY-108474

> <smiles>
Cl.Cl.Cc1ccc2NC(=NC(=O)c2c1Sc3ccncc3)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AG 337",Thymitaq,HY-108474,"Nolatrexed dihydrochloride","Nolatrexed dihydrochloride"}

> <pdid>

> <targets>
{Thymidylate Synthase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 96104  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  5
   11.5957   -1.5000    0.0000 C   0  0
   10.2966   -0.7500    0.0000 C   0  0
   10.2966    0.7500    0.0000 C   0  0
    8.9976    1.5000    0.0000 C   0  0
    7.6985    0.7500    0.0000 C   0  0
    7.6985   -0.7500    0.0000 C   0  0
    8.9976   -1.5000    0.0000 C   0  0
    6.3988    1.5004    0.0000 S   0  0
    6.3978    3.0004    0.0000 O   0  0
    5.1000    0.7500    0.0000 O   0  0
    5.0994    2.2498    0.0000 O   0  5
   20.5932   -1.5000    0.0000 C   0  0
   19.2942   -0.7500    0.0000 C   0  0
   19.2942    0.7500    0.0000 C   0  0
   17.9951    1.5000    0.0000 C   0  0
   16.6961    0.7500    0.0000 C   0  0
   16.6961   -0.7500    0.0000 C   0  0
   17.9952   -1.5000    0.0000 C   0  0
   15.3964    1.5004    0.0000 S   0  0
   15.3954    3.0004    0.0000 O   0  0
   14.0976    0.7500    0.0000 O   0  0
   14.0970    2.2498    0.0000 O   0  5
   29.5908   -1.5000    0.0000 C   0  0
   28.2918   -0.7500    0.0000 C   0  0
   28.2918    0.7500    0.0000 C   0  0
   26.9927    1.5000    0.0000 C   0  0
   25.6937    0.7500    0.0000 C   0  0
   25.6937   -0.7500    0.0000 C   0  0
   26.9927   -1.5000    0.0000 C   0  0
   24.3939    1.5004    0.0000 S   0  0
   24.3930    3.0004    0.0000 O   0  0
   23.0951    0.7500    0.0000 O   0  0
   23.0945    2.2498    0.0000 O   0  5
   32.5384   -6.3426    0.0000 C   0  0
   33.5511   -5.2361    0.0000 N   0  3
   33.0991   -3.8058    0.0000 C   0  0
   34.1117   -2.6992    0.0000 C   0  0
   35.5764   -3.0228    0.0000 C   0  0
   36.0284   -4.4531    0.0000 C   0  0
   35.0157   -5.5597    0.0000 C   0  0
   36.5925   -1.9183    0.0000 C   0  0
   38.0796   -2.2488    0.0000 C   0  0
   38.6462   -3.5943    0.0000 C   0  0
   40.1805   -3.4763    0.0000 C   0  0
   40.4638   -2.0128    0.0000 C   0  0
   39.2363   -1.1866    0.0000 N   0  0
   41.7857   -1.3282    0.0000 C   0  0
   42.9648   -2.2567    0.0000 C   0  0
   44.3227   -1.6075    0.0000 C   0  0
   45.5606   -2.4547    0.0000 C   0  0
   45.4458   -3.9503    0.0000 N   0  3
   46.6836   -4.7975    0.0000 C   0  0
   44.0932   -4.5987    0.0000 C   0  0
   42.8553   -3.7515    0.0000 C   0  0
   42.1398    0.1118    0.0000 C   0  0
   43.4853    0.9852    0.0000 C   0  0
   43.2729    2.2835    0.0000 C   0  0
   41.7621    2.5431    0.0000 C   0  0
   41.0303    1.1740    0.0000 N   0  0
   41.4552    3.6054    0.0000 C   0  0
   42.5306    4.6523    0.0000 C   0  0
   42.1390    6.1016    0.0000 C   0  0
   43.1970    7.1649    0.0000 C   0  0
   44.6469    6.7802    0.0000 N   0  3
   45.7049    7.8435    0.0000 C   0  0
   45.0387    5.3323    0.0000 C   0  0
   43.9806    4.2690    0.0000 C   0  0
   40.4166    3.9359    0.0000 C   0  0
   39.9445    5.3994    0.0000 C   0  0
   38.3865    5.3994    0.0000 C   0  0
   37.9144    3.9359    0.0000 C   0  0
   39.1655    2.9444    0.0000 N   0  0
   36.3800    3.5110    0.0000 C   0  0
   35.3016    4.5546    0.0000 C   0  0
   33.8565    4.1537    0.0000 C   0  0
   32.7865    5.2050    0.0000 C   0  0
   33.1620    6.6573    0.0000 N   0  3
   32.0920    7.7085    0.0000 C   0  0
   34.6074    7.0583    0.0000 C   0  0
   35.6774    6.0070    0.0000 C   0  0
   36.0259    2.0474    0.0000 C   0  0
   34.5860    1.5045    0.0000 C   0  0
   34.5860   -0.0299    0.0000 C   0  0
   36.1440   -0.4784    0.0000 C   0  0
   36.9702    0.9852    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  1  0
 57 53  1  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 65 59  1  0
 58 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 66  2  0
 69 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 75 77  1  0
 77 78  2  0
 78 72  1  0
 71 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 79  1  0
 82 84  1  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 88 90  1  0
 90 91  2  0
 91 85  1  0
 84 92  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 52  1  0
 95 96  2  0
 96 92  1  0
M  CHG  8  11  -1  22  -1  33  -1  44  -1  46   1  62   1  75   1  88   1
M  END
> <name>
CCI_2022

> <id>
29699

> <plate>
HYCPK24638

> <well>
O3

> <supplier_cmpd_name>
TMPyP4 tosylate

> <ctcr_id>
14925

> <supplier_cmpd_id>
HY-108477

> <smiles>
Cc1ccc(cc1)S(=O)(=O)[O-].Cc2ccc(cc2)S(=O)(=O)[O-].Cc3ccc(cc3)S(=O)(=O)[O-].Cc4ccc(cc4)S(=O)(=O)[O-].C[n+]5ccc(cc5)c6c7C=Cc([nH]7)c(c8cc[n+](C)cc8)c9ccc(n9)c(c%10cc[n+](C)cc%10)c%11ccc([nH]%11)c(c%12cc
[n+](C)cc%12)c%13ccc6n%13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TMP 1363",HY-108477,"TMPyP4 tosylate","TMPyP4 tosylate"}

> <pdid>
PD044854

> <targets>
{G-quadruplex,Telomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
   12.5322    0.9569    0.0000 C   0  0
   11.2362    0.2018    0.0000 O   0  0
   11.2412   -1.2991    0.0000 C   0  0
    9.9445   -2.0546    0.0000 C   0  0
    9.9495   -3.5555    0.0000 N   0  0
    8.6550   -4.3098    0.0000 C   0  0
    7.2835   -3.7023    0.0000 S   0  0
    6.3036   -4.8212    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    7.0344   -6.1165    0.0000 C   0  0
    6.4188   -7.4843    0.0000 O   0  0
    8.5010   -5.8018    0.0000 N   0  0
    9.6176   -6.8034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
  8 25  1  0
 25 26  2  0
 25 27  1  0
 27  6  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
29700

> <plate>
HYCPK24640

> <well>
C5

> <supplier_cmpd_name>
CYM50308

> <ctcr_id>
15131

> <supplier_cmpd_id>
HY-108495

> <smiles>
COCC\N=C\1/S\C(=C/c2cc(C)n(c2C)c3ccc(F)cc3F)\C(=O)N1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML248,HY-108495,CYM50308,CYM50308}

> <pdid>
PD015906

> <targets>
{LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 24  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0  1  0  0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 C   0  0  1  0  0  0
   20.7998   -1.5000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 P   0  0
   25.9991    0.0004    0.0000 O   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9987    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
CCI_2022

> <id>
29701

> <plate>
HYCPK24639

> <well>
P6

> <supplier_cmpd_name>
Sphingosine-1-phosphate

> <ctcr_id>
15102

> <supplier_cmpd_id>
HY-108496

> <smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S1P,HY-108496,Sphingosine-1-phosphate,Sphingosine-1-phosphate}

> <pdid>
PD020885

> <targets>
{Endogenous Metabolite,LPL Receptor}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 35  0  0  0  0            999 V2000
   40.0997    0.3750    0.0000 Cl  0  0
   37.5997    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2030   -1.5008    0.0000 C   0  0
    6.5032   -2.2490    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 N   0  0
   10.3999    0.0000    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 N   0  0
   12.9999    0.0000    0.0000 N   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 N   0  0
   23.3998    0.0000    0.0000 C   0  0
   23.3998   -1.5000    0.0000 N   0  0
   24.6998    0.7500    0.0000 N   0  0
   25.9998    0.0000    0.0000 C   0  0
   25.9998   -1.5000    0.0000 N   0  0
   27.2998    0.7500    0.0000 N   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.9029    2.2508    0.0000 C   0  0
   31.2030    2.9990    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0990    0.7496    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <name>
CCI_2022

> <id>
29702

> <plate>
HYCPK24645

> <well>
G5

> <supplier_cmpd_name>
Alexidine (dihydrochloride)

> <ctcr_id>
16204

> <supplier_cmpd_id>
HY-108547

> <smiles>
Cl.Cl.CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108547,"Alexidine (dihydrochloride)","Alexidine (dihydrochloride)"}

> <pdid>
PD013320

> <targets>
{Apoptosis,Fungal}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
   -1.2993   -3.7521    0.0000 N   0  0
   -1.2993   -5.2529    0.0000 C   0  0
   -2.5968   -6.0056    0.0000 C   0  0
   -2.5937   -7.5056    0.0000 C   0  0
   -1.2931   -8.2530    0.0000 N   0  0
    0.0044   -7.5003    0.0000 C   0  0
    0.0013   -6.0003    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  8 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
29703

> <plate>
HYCPK24646

> <well>
A5

> <supplier_cmpd_name>
WAY 316606

> <ctcr_id>
11921

> <supplier_cmpd_id>
HY-10858

> <smiles>
FC(F)(F)c1ccc(cc1S(=O)(=O)NC1CCNCC1)S(=O)(=O)c1ccccc1

> <pd_targets>
{SFRP1,WNT3}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by WNT","Signaling by GPCR","TCF dependent signaling in response to WNT","GPCR ligand binding","Negative regulation of TCF-dependent signaling by WNT ligand antagonis
ts","Class B/2 (Secretin family receptors)"}

> <broad_targets>
{SFRP1}

> <broad_moa>
{"secreted frizzled related protein inhibitor"}

> <synonyms>
{915759-45-4,915759454,"WAY 316606",WAY-316606,WAY316606,5-(phenylsulfonyl)-N-(piperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide,5(phenylsulfonyl)N(piperidin4yl)2(trifluoromethyl)benzenesulfonamid
e,CHEMBL495575,5-(benzenesulfonyl)-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide,5(benzenesulfonyl)Npiperidin4yl2(trifluoromethyl)benzenesulfonamide,"915759-45-4 (free base)","915759454 (free
 base)",Benzenesulfonam,T4468}

> <pdid>
PD069710

> <targets>
{sFRP-1}

> <classes>
{Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{16727102}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1026   -2.6079    0.0000 C   0  0
   -9.5829   -2.7510    0.0000 N   0  0
   -9.8892   -4.2186    0.0000 C   0  0
  -11.1857   -4.9731    0.0000 C   0  0
  -11.1804   -6.4731    0.0000 C   0  0
   -9.8787   -7.2186    0.0000 C   0  0
   -8.5823   -6.4640    0.0000 C   0  0
   -8.5876   -4.9640    0.0000 C   0  0
   -7.4768   -3.9572    0.0000 N   0  0
   -9.8704   -8.7194    0.0000 N   0  3
   -8.5677   -9.4630    0.0000 O   0  0
  -11.1655   -9.4762    0.0000 O   0  5
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 13  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26  7  1  0
 26 27  2  0
 27  4  1  0
M  CHG  4   1  -1   2   1  22   1  24  -1
M  END
> <name>
CCI_2022

> <id>
29704

> <plate>
HYCPK24644

> <well>
G5

> <supplier_cmpd_name>
VU591

> <ctcr_id>
15676

> <supplier_cmpd_id>
HY-108585A

> <smiles>
[O-][N+](=O)c1ccc2nc(COCc3nc4ccc(cc4[nH]3)[N+](=O)[O-])[nH]c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108585A,VU591,VU591}

> <pdid>
PD016019

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.1691    3.2479    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -1.3167    8.2533    0.0000 Br  0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -6.5128    8.2353    0.0000 Br  0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -3.8992    3.7436    0.0000 C   0  0
   -2.6841    2.8860    0.0000 N   0  0
   -3.1449    1.4585    0.0000 N   0  0
   -4.6449    1.4557    0.0000 N   0  0
   -5.1111    2.8814    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
  7 25  2  0
 25 26  1  0
 26 27  2  0
 27  5  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
29705

> <plate>
HYCPK24640

> <well>
L21

> <supplier_cmpd_name>
NS5806

> <ctcr_id>
15222

> <supplier_cmpd_id>
HY-108588

> <smiles>
FC(F)(F)c1cc(NC(=O)Nc2c(Br)cc(Br)cc2c3nn[nH]n3)cc(c1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108588,NS5806,NS5806}

> <pdid>

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
   -4.6299   -5.6885    0.0000 C   0  0
   -3.3324   -4.9357    0.0000 C   0  0
   -3.3347   -3.4349    0.0000 C   0  0
   -2.0366   -2.6817    0.0000 C   0  0
   -2.0388   -1.1808    0.0000 C   0  0
   -0.7500   -0.4330    0.0000 C   0  0
    0.7500   -0.4330    0.0000 C   0  0
    0.0000    0.8660    0.0000 C   0  0
    0.0032    2.3561    0.0000 C   0  0
    1.3041    3.1046    0.0000 C   0  0
    2.7247    3.0537    0.0000 C   0  0
    1.9794    4.3554    0.0000 C   0  0
    1.9659    5.8459    0.0000 C   0  0
    3.2581    6.6093    0.0000 C   0  0
    3.2440    8.1100    0.0000 C   0  0
    4.5362    8.8734    0.0000 C   0  0
    4.5221   10.3742    0.0000 C   0  0
    5.8143   11.1375    0.0000 C   0  0
    5.8002   12.6383    0.0000 C   0  0
    7.0924   13.4017    0.0000 C   0  0
    7.0783   14.9016    0.0000 O   0  0
    8.3987   12.6643    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
29706

> <plate>
HYCPK24642

> <well>
K18

> <supplier_cmpd_name>
DCP-LA

> <ctcr_id>
15449

> <supplier_cmpd_id>
HY-108599

> <smiles>
CCCCCC1CC1CC2CC2CCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FR236924,HY-108599,DCP-LA,DCP-LA}

> <pdid>
PD020409

> <targets>
{PKC}

> <classes>
{Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 S   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
29707

> <plate>
HYCPK24633

> <well>
F12

> <supplier_cmpd_name>
BC11-38

> <ctcr_id>
13940

> <supplier_cmpd_id>
HY-108618

> <smiles>
CCCSC1=NC2=C(SCC2)C(=O)N1c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108618,BC11-38,BC11-38}

> <pdid>
PD048101

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    7.6969   -0.0065    0.0000 Cl  0  0
    5.1854   -6.0076    0.0000 O   0  5
    3.8888   -5.2533    0.0000 N   0  3
    2.5875   -5.9994    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 11  1  0
 29 24  1  0
M  CHG  2   2  -1   3   1
M  END
> <name>
CCI_2022

> <id>
29708

> <plate>
HYCPK24633

> <well>
F20

> <supplier_cmpd_name>
RS-25344 (hydrochloride)

> <ctcr_id>
13944

> <supplier_cmpd_id>
HY-108621

> <smiles>
Cl.[O-][N+](=O)c1cccc(c1)N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108621,"RS-25344 (hydrochloride)","RS-25344 (hydrochloride)"}

> <pdid>
PD049010

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 34  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0  2  0  0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 O   0  0
   27.2998    0.7500    0.0000 P   0  0
   27.2998    2.2500    0.0000 O   0  0
   26.0009    1.5002    0.0000 O   0  5
   28.5998    0.0000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 N   0  3
   33.7990    0.0004    0.0000 C   0  0
   32.4998    2.2500    0.0000 C   0  0
   33.7987    1.5002    0.0000 C   0  0
   23.4029   -1.5008    0.0000 O   0  0
   24.7037   -2.2494    0.0000 C   0  0
   24.7068   -3.7494    0.0000 O   0  0
   26.0015   -1.4971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
M  CHG  2  24  -1  28   1
M  END
> <name>
CCI_2022

> <id>
29709

> <plate>
HYCPK24644

> <well>
L20

> <supplier_cmpd_name>
C16-PAF

> <ctcr_id>
15711

> <supplier_cmpd_id>
HY-108635

> <smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PAF (C16)",HY-108635,C16-PAF,C16-PAF}

> <pdid>
PD008094

> <targets>
{Endogenous Metabolite,ERK,MEK,p38 MAPK}

> <classes>
{MAPK/ERK Pathway,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8888   -5.2533    0.0000 O   0  0
   -2.5868   -5.9998    0.0000 C   0  0
   -1.2903   -5.2455    0.0000 O   0  0
   -2.5813   -7.5006    0.0000 N   0  0
   -1.2793   -8.2471    0.0000 C   0  0
   -1.2717   -9.7471    0.0000 C   0  0
    0.0312  -10.4906    0.0000 C   0  0
    1.3264   -9.7340    0.0000 C   0  0
    1.3188   -8.2340    0.0000 C   0  0
    0.0160   -7.4906    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 14 25  2  0
 25 10  1  0
M  END
> <name>
CCI_2022

> <id>
29710

> <plate>
HYCPK24641

> <well>
O19

> <supplier_cmpd_name>
URB-597

> <ctcr_id>
6414

> <supplier_cmpd_id>
HY-10864

> <smiles>
NC(=O)c1cccc(c1)c2cccc(OC(=O)NC3CCCCC3)c2

> <pd_targets>
{FAAH,TRPA1,FAAH2,AMPC,FTL,EPHX2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein",Hydrolase,"Voltage-gated ion channel",Protease,"Transient receptor potential channel","Serine protease","Serine protease SC clan","Serine protease S33 fami
ly"}

> <pathway_chembl>
{Enzymes,"Ion channels","Endocannabinoid turnover","Voltage-gated ion channels",Hydrolases,"<i>N</i>-Acylethanolamine turnover","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Vesicle-mediated transport","Metabolism of lipids","Ion channel transport","Membrane Trafficking","Fatty acid metabolism","Stimuli-sensing channels","trans-
Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Arachidonic acid metabolism","TRP channels","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-deriv
ed SPMs","Biosynthesis of maresins"}

> <broad_targets>
{FAAH,FAAH2,TRPA1}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{546141-08-6,546141086,URB597,URB-597,"3'-Carbamoyl-(1,1'-biphenyl)-3-yl cyclohexylcarbamate","3'Carbamoyl(1,1'biphenyl)3yl cyclohexylcarbamate","URB 597",KDS-4103,KDS4103,UNII-PX47LB88FO,UNIIPX47LB88
FO,"(3-(3-carbamoylphenyl)phenyl) N-cyclohexylcarbamate","(3(3carbamoylphenyl)phenyl) Ncyclohexylcarbamate","3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate","3(3carbamoylphenyl)phenyl Ncyclohexylca
rbamate",PX47LB88FO,CHEMBL184238,T6714,S2631}

> <pdid>
PD010909

> <targets>
{FAAH,Autophagy,Mitophagy}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{1383884}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -12.9890   -1.5275    0.0000 C   0  0
  -12.9815   -3.0276    0.0000 C   0  0
  -14.2768   -3.7841    0.0000 C   0  0
  -15.5796   -3.0407    0.0000 C   0  0
  -15.5871   -1.5407    0.0000 C   0  0
  -14.2919   -0.7842    0.0000 C   0  0
  -14.2995    0.7158    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
M  END
> <name>
CCI_2022

> <id>
29711

> <plate>
HYCPK24644

> <well>
D3

> <supplier_cmpd_name>
CMPD1

> <ctcr_id>
4542

> <supplier_cmpd_id>
HY-108643

> <smiles>
Oc1ccc(NC(=O)CCCc2ccc(cc2)c3ccccc3F)cc1

> <pd_targets>
{MAPT,RORC,MAPK14,TSHR,LEF,MAPKAPK2,SMN1,ALDH1A1,KMT2A,MEN1,CYP3A4,GNRHR}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Membrane receptor","Epigenetic regulator","Nuclear receptor",Kinase,"Family A G protein-coupled receptor",Protease,Reader,Oxidoreductase,"Cyto
chrome P450","Nuclear hormone receptor subfamily 1","Protein Kinase","Peptide receptor (family A GPCR)","Metallo protease","Methyl-lysine/arginine binding protein","Cysteine protease",Bromodomain,"Cyt
ochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Glycohormone receptor","Metallo protease MAE clan","CAMK protein kinase group","Tudor domain","Cystei
ne protease CA clan","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Metallo protease M3
4 family","CAMK protein kinase MAPKAPK family","Cysteine protease C1A family","Cytochrome P450 3A4","GnRH receptor","CMGC protein kinase p38 subfamily","CAMK protein kinase MAPKAPK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Glycoprotein hormone receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CYP3 family","Gonadotrophin-releasing hormone receptors","Mitogen-activated protein kinases (MAP kinases)","MAP
K-Activated Protein Kinase (MAPKAPK) family","p38 subfamily","MAPKAPK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Immune System",Disease,"Metabolism of RNA",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","RNA Polymerase II Transcripti
on","Innate Immune System","Infectious disease","Metabolism of non-coding RNA","Biological oxidations","Metabolism of lipids","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Leishmania infection","Uptake and actions of bacterial toxins","snRNP Assembly","Phase I - Functionalization of compounds","B
iosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5
) Cascade","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Post NMDA re
ceptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Biosyn
thesis of maresins","Hormone ligand-binding receptors","Activation of AMPK downstream of NMDARs","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of mare
sin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
{GNRHR,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"MK2a Inhibitor",CMPD1,CMPD-1,41179-33-3,41179333,"MAPKAPK2a Inhibitor",4-(4-(2-fluorophenyl)phenyl)-N-(4-hydroxyphenyl)butanamide,4(4(2fluorophenyl)phenyl)N(4hydroxyphenyl)butanamide,CHEMBL235658,"2
'-FLUORO-N-(4-HYDROXYPHENYL)-(1,1'-BIPHENYL)-4-BUTANAMIDE","2'FLUORON(4HYDROXYPHENYL)(1,1'BIPHENYL)4BUTANAMIDE",4-(2'-Fluoro-(1,4(2'Fluoro(1,1'-biphenyl)-4-yl)-N-(4-h,1'biphenyl)4yl)N(4h,"EMD 475863",
475863}

> <pdid>
PD021740

> <targets>
{MAPKAPK2 (MK2)}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{11382492}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    7.7732   -3.9365    0.0000 C   0  0
    6.3476   -4.4031    0.0000 N   0  0
    6.0394   -5.8711    0.0000 C   0  0
    5.2295   -3.4020    0.0000 C   0  0
    5.5377   -1.9340    0.0000 O   0  0
    3.8056   -3.8679    0.0000 N   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
29712

> <plate>
HYCPK24641

> <well>
O5

> <supplier_cmpd_name>
LY2183240

> <ctcr_id>
8343

> <supplier_cmpd_id>
HY-10865

> <smiles>
CN(C)C(=O)n1nnnc1Cc2ccc(cc2)c3ccccc3

> <pd_targets>
{FAAH,NCEH1,MGLL,ABHD6,ALDH1A1,TRPA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Endocannabinoid turnover","Peptidases and proteinases","Voltage-gated ion channels","<i>N</i>-Acylethanolamine turnover","SC: Serine (S) Peptidases","2-Acylglycerol ester turn
over","Transient Receptor Potential channels","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules",Hemostasis,"Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Biological oxid
ations","Ion channel transport","Fatty acid metabolism","Plasma lipoprotein clearance","Phospholipid metabolism","Effects of PIP2 hydrolysis","Phase I - Functionalization of compounds","Stimuli-sensin
g channels","Arachidonic acid metabolism","LDL clearance","Glycerophospholipid biosynthesis","Arachidonate production from DAG","Ethanol oxidation","TRP channels","Acyl chain remodeling of DAG and TAG
"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor","FAAH reuptake inhibitor"}

> <synonyms>
{LY2183240,874902-19-9,874902199,LY-2183240,"LY 2183240",UNII-2WBU91OKM7,UNII2WBU91OKM7,2WBU91OKM7,CHEMBL509860,"5-Biphenyl-4-ylmethyl-tetrazole-1-carboxylic acid dimethylamide","5Biphenyl4ylmethyltet
razole1carboxylic acid dimethylamide","5-((1,1'-Biphenyl)-4-ylmethyl)-N,N-dimethyl-1H-tetrazole-1-carboxamide","5((1,1'Biphenyl)4ylmethyl)N,Ndimethyl1Htetrazole1carboxamide",N,N-dimethyl-5-((4-,Ndimet
hyl5((4,2452}

> <pdid>
PD003673

> <targets>
{Autophagy,FAAH}

> <classes>
{Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{11507802}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
   11.4855    0.2985    0.0000 Cl  0  0
    8.9855    0.2985    0.0000 Cl  0  0
    6.4848   -8.2644    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -5.1997    2.9971    0.0000 O   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2059    5.9987    0.0000 C   0  0
   -4.9196    4.2578    0.0000 C   0  0
   -4.3136    5.6343    0.0000 C   0  0
   -5.5054    6.6106    0.0000 C   0  0
   -5.8025    8.1580    0.0000 C   0  0
   -4.4910    8.8618    0.0000 C   0  0
   -3.3534    7.9062    0.0000 C   0  0
   -3.0163    6.3497    0.0000 C   0  0
   -3.9697    6.6329    0.0000 C   0  0
   -6.2730    6.8601    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 27 19  1  0
 23 28  1  0
 28 19  1  0
 14 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 13  1  0
 32 33  2  0
 33 10  1  0
M  END
> <name>
CCI_2022

> <id>
29713

> <plate>
HYCPK24644

> <well>
E14

> <supplier_cmpd_name>
AZ10606120 (dihydrochloride)

> <ctcr_id>
15652

> <supplier_cmpd_id>
HY-108669

> <smiles>
Cl.Cl.OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108669,"AZ10606120 (dihydrochloride)","AZ10606120 (dihydrochloride)"}

> <pdid>
PD047347

> <targets>
{P2X Receptor}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    8.2883   -5.8275    0.0000 Cl  0  0
   -1.9313  -10.1854    0.0000 C   0  0
   -0.6311  -10.9333    0.0000 C   0  0
   -0.6287  -12.4333    0.0000 C   0  0
    0.6715  -13.1813    0.0000 C   0  0
    1.9694  -12.4292    0.0000 C   0  0
    1.9670  -10.9292    0.0000 C   0  0
    0.6668  -10.1812    0.0000 C   0  0
    0.6668   -8.6804    0.0000 N   0  0
    1.9658   -7.9304    0.0000 C   0  0
    1.9658   -6.4304    0.0000 C   0  0
    0.6668   -5.6804    0.0000 N   0  0
   -0.6323   -6.4304    0.0000 C   0  0
   -0.6323   -7.9304    0.0000 C   0  0
    0.6668   -4.1796    0.0000 S   0  0
    1.9661   -3.4300    0.0000 O   0  0
    0.6673   -3.1796    0.0000 O   0  0
   -0.6325   -3.4283    0.0000 C   0  0
   -0.6325   -1.9430    0.0000 C   0  0  1  0  0  0
    0.6992   -2.3141    0.0000 C   0  0
    0.0006   -1.1134    0.0000 C   0  0
   -1.4184   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.6410   -1.1134    0.0000 C   0  0
   -1.9642   -2.3141    0.0000 C   0  0
   -2.5417   -3.6973    0.0000 N   0  0
   -4.0301   -3.8899    0.0000 C   0  0
   -4.9402   -2.6976    0.0000 O   0  0
   -4.6084   -5.2748    0.0000 C   0  0  2  0  0  0
   -4.0016   -6.0697    0.0000 N   0  0
   -6.0968   -5.4675    0.0000 C   0  0
   -6.6750   -6.8524    0.0000 C   0  0
   -8.1635   -7.0450    0.0000 S   0  0
   -8.7414   -8.4292    0.0000 O   0  0
   -9.0736   -5.8527    0.0000 O   0  0
   -9.6511   -7.2368    0.0000 C   0  0
   -0.6325    0.3930    0.0000 C   0  0
    0.8226    0.7575    0.0000 C   0  0
   -1.6309    1.5124    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 22 36  1  0
 36 19  1  0
 36 37  1  0
 36 38  1  0
M  END
> <name>
CCI_2022

> <id>
29714

> <plate>
HYCPK24639

> <well>
H15

> <supplier_cmpd_name>
L-368,899 hydrochloride

> <ctcr_id>
15016

> <supplier_cmpd_id>
HY-108677

> <smiles>
Cl.Cc1ccccc1N2CCN(CC2)S(=O)(=O)C[C@@]34CC[C@H](CC3NC(=O)[C@H](N)CCS(=O)(=O)C)C4(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108677,"L-368,899 hydrochloride","L-368,899 hydrochloride"}

> <pdid>
PD005056

> <targets>
{Oxytocin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1997    3.0020    0.0000 C   0  0
   -6.5520    3.6211    0.0000 O   0  0
   -7.5541    2.5050    0.0000 C   0  0
   -6.8023    1.2070    0.0000 C   0  0
   -5.3355    1.5210    0.0000 C   0  0
   -9.0444    2.6595    0.0000 C   0  0
   -9.6573    4.0285    0.0000 F   0  0
   -9.9239    1.4444    0.0000 F   0  0
  -10.5364    2.8134    0.0000 F   0  0
   -1.3018    3.7547    0.0000 C   0  0
   -1.3044    5.2556    0.0000 C   0  0
   -0.0082    6.0106    0.0000 C   0  0
   -0.0139    7.5105    0.0000 C   0  0
   -1.3158    8.2556    0.0000 C   0  0
   -2.6120    7.5007    0.0000 C   0  0
   -2.6063    6.0007    0.0000 C   0  0
   -1.3214    9.7564    0.0000 C   0  0
   -0.0264   10.5134    0.0000 C   0  0
   -0.0345   12.0134    0.0000 C   0  0
   -1.3375   12.7564    0.0000 C   0  0
   -2.6325   11.9995    0.0000 C   0  0
   -2.6245   10.4995    0.0000 C   0  0
   -3.9363   12.7429    0.0000 S   0  0
   -3.9453   14.2429    0.0000 O   0  0
   -5.2310   11.9855    0.0000 O   0  0
   -5.2397   13.4853    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 35 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
M  END
> <name>
CCI_2022

> <id>
29715

> <plate>
HYCPK24633

> <well>
D10

> <supplier_cmpd_name>
GSK2033

> <ctcr_id>
13922

> <supplier_cmpd_id>
HY-108688

> <smiles>
Cc1cc(C)c(c(C)c1)S(=O)(=O)N(Cc2oc(cc2)C(F)(F)F)Cc3ccc(cc3)c4cccc(c4)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108688,GSK2033,GSK2033}

> <pdid>
PD016377

> <targets>
{LXR}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -5.8119    3.2064    0.0000 C   0  0
   -7.3058    3.0709    0.0000 C   0  0
   -8.1701    4.2968    0.0000 C   0  0
   -9.6639    4.1614    0.0000 Cl  0  0
   -7.5405    5.6583    0.0000 C   0  0
   -6.0466    5.7938    0.0000 C   0  0
   -5.4170    7.1553    0.0000 Cl  0  0
   -5.1823    4.5678    0.0000 C   0  0
   -5.5356    0.6210    0.0000 C   0  0
   -4.6525   -0.5915    0.0000 F   0  0
   -6.1439   -0.7501    0.0000 F   0  0
   -7.0272    0.4620    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
 18 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
29716

> <plate>
HYCPK24641

> <well>
C8

> <supplier_cmpd_name>
Fluxametamide

> <ctcr_id>
15283

> <supplier_cmpd_id>
HY-108690

> <smiles>
CO\N=C\NC(=O)c1ccc(cc1C)C2=NOC(C2)(c3cc(Cl)cc(Cl)c3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108690,Fluxametamide,Fluxametamide}

> <pdid>
PD102527

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.1882   -2.6401    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    4.3369   -1.3101    0.0000 F   0  0
    4.3371    1.3100    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6160    7.4949    0.0000 F   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.1992    2.9855    0.0000 C   0  0
   -6.4957    2.2310    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
   -1.2993   -3.7521    0.0000 C   0  0
   -1.2993   -5.2521    0.0000 F   0  0
   -2.5985   -3.0025    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 16 18  1  0
 18 19  3  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
29717

> <plate>
HYCPK24633

> <well>
D8

> <supplier_cmpd_name>
(Rac)-PT2399

> <ctcr_id>
13928

> <supplier_cmpd_id>
HY-108697A

> <smiles>
OC1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2S(=O)(=O)C(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108697A,(Rac)-PT2399,(Rac)-PT2399}

> <pdid>
PD121874

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    7.3053    5.1738    0.0000 N   0  0
    5.8144    5.0092    0.0000 S   0  0
    4.9267    6.2184    0.0000 O   0  0
    6.4175    6.3826    0.0000 O   0  0
    5.2115    3.6348    0.0000 O   0  0
    6.0997    2.4249    0.0000 C   0  0
    5.4979    1.0528    0.0000 C   0  0  1  0  0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0  2  0  0  0
    7.7447   -0.3952    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 N   0  0
   -5.1498   -4.0700    0.0000 C   0  0
   -5.7535   -2.6960    0.0000 C   0  0
   -7.2442   -2.5287    0.0000 C   0  0
   -7.8448   -1.1542    0.0000 C   0  0
   -6.9547    0.0532    0.0000 C   0  0
   -5.4640   -0.1140    0.0000 C   0  0
   -4.5739    1.0934    0.0000 Br  0  0
   -4.8635   -1.4885    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  1
  9 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
 25 34  1  0
 34 22  2  0
M  END
> <name>
CCI_2022

> <id>
29718

> <plate>
HYCPK24633

> <well>
D20

> <supplier_cmpd_name>
ML-792

> <ctcr_id>
13926

> <supplier_cmpd_id>
HY-108702

> <smiles>
NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2ncncc2C(=O)c3ccn(Cc4cccc(Br)c4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108702,ML-792,ML-792}

> <pdid>
PD118672

> <targets>
{E1/E2/E3 Enzyme}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -3.8995    5.2449    0.0000 N   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -5.2063    7.4904    0.0000 N   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -1.3119    8.2539    0.0000 Cl  0  0
   -6.4982    5.2355    0.0000 N   0  0
   -6.4955    3.7355    0.0000 C   0  0
   -7.7931    2.9830    0.0000 C   0  0  2  0  0  0
   -7.7903    1.4831    0.0000 C   0  0
   -9.0936    3.7306    0.0000 C   0  0
   -9.0964    5.2306    0.0000 C   0  0  2  0  0  0
  -10.3968    5.9782    0.0000 C   0  0
   -7.7988    5.9830    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 20  1  0
 11 28  2  0
 28 29  1  0
 29 30  2  0
 30  9  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  7  1  0
 33 34  2  0
M  END
> <name>
CCI_2022

> <id>
29719

> <plate>
HYCPK24640

> <well>
L7

> <supplier_cmpd_name>
BI-3802

> <ctcr_id>
15225

> <supplier_cmpd_id>
HY-108705

> <smiles>
CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C@H](C)C[C@H](C)C4)ccc2N(C)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108705,BI-3802,BI-3802}

> <pdid>
PD078639

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7543    0.0000 C   0  0
    4.0419    0.7261    0.0000 C   0  0
    5.5101    1.0331    0.0000 C   0  0
    6.2558   -0.2685    0.0000 N   0  0
    5.2484   -1.3798    0.0000 N   0  0
    7.7478   -0.4303    0.0000 C   0  0
    8.7182    0.7070    0.0000 C   0  0
   10.1930    0.4335    0.0000 C   0  0
   10.6936   -0.9806    0.0000 C   0  0
   12.1687   -1.2573    0.0000 O   0  0
   12.6675   -2.6728    0.0000 C   0  0
   14.1426   -2.9495    0.0000 C   0  0
   14.6411   -4.3642    0.0000 O   0  0
    9.7193   -2.1211    0.0000 C   0  0
    8.2444   -1.8475    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  2  0
 27 18  1  0
M  END
> <name>
CCI_2022

> <id>
29720

> <plate>
HYCPK24641

> <well>
G16

> <supplier_cmpd_name>
LY3130481

> <ctcr_id>
15298

> <supplier_cmpd_id>
HY-108707

> <smiles>
C[C@@H](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108707,LY3130481,LY3130481}

> <pdid>
PD156842

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    6.5031    0.7404    0.0000 C   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2121    2.9948    0.0000 O   0  0
    3.9046    0.7483    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 11  1  0
 23 15  2  0
M  END
> <name>
CCI_2022

> <id>
29721

> <plate>
HYCPK24642

> <well>
A9

> <supplier_cmpd_name>
GeA-69

> <ctcr_id>
15365

> <supplier_cmpd_id>
HY-108708

> <smiles>
CC(=O)Nc1ccccc1c2cccc3c4ccccc4[nH]c23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108708,GeA-69,GeA-69}

> <pdid>
PD121872

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5496   -4.4224    0.0000 C   0  0
   -1.7973   -5.7210    0.0000 O   0  0
   -2.5450   -7.0224    0.0000 C   0  0
   -1.7950   -8.3214    0.0000 C   0  0
   -2.5450   -9.6205    0.0000 C   0  0
   -4.0450   -9.6206    0.0000 C   0  0
   -4.7949  -10.9196    0.0000 Cl  0  0
   -4.7951   -8.3216    0.0000 C   0  0
   -4.0451   -7.0225    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  9 19  2  0
 19 20  1  0
 20  2  1  0
 20  7  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29722

> <plate>
HYCPK24637

> <well>
I19

> <supplier_cmpd_name>
VU0650786

> <ctcr_id>
14709

> <supplier_cmpd_id>
HY-108710

> <smiles>
C[C@@H]1CN(C(=O)c2cc(COc3ccc(Cl)cn3)nn12)c4cccnc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108710,VU0650786,VU0650786}

> <pdid>
PD098173

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 Cl  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6031   -1.5008    0.0000 C   0  0
    1.3061   -2.2543    0.0000 Cl  0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 P   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 Cl  0  0
    7.8030   -1.5008    0.0000 C   0  0
    9.1031   -2.2490    0.0000 Cl  0  0
    3.8760   -0.7669    0.0000 O   0  0
    3.8773   -2.2677    0.0000 C   0  0
    2.5786   -3.0200    0.0000 C   0  0
    2.5798   -4.5200    0.0000 Cl  0  0
    5.1763   -3.0193    0.0000 C   0  0
    5.1759   -4.5193    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
29723

> <plate>
HYCPK24634

> <well>
A3

> <supplier_cmpd_name>
TDCPP

> <ctcr_id>
14063

> <supplier_cmpd_id>
HY-108712

> <smiles>
ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tris(1,3-dichloroisopropyl)phosphate",HY-108712,TDCPP,TDCPP}

> <pdid>
PD102521

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 N   0  0
    2.9152    5.5365    0.0000 C   0  0
    3.6607    4.2349    0.0000 C   0  0
    2.6531    3.1237    0.0000 S   0  0
    3.5304    6.9054    0.0000 C   0  0
    2.7488    8.1799    0.0000 C   0  0
    3.4648    9.4979    0.0000 C   0  0
    4.9643    9.5368    0.0000 C   0  0
    5.7478    8.2576    0.0000 C   0  0
    7.2473    8.2965    0.0000 F   0  0
    5.0317    6.9396    0.0000 C   0  0
    5.6807   10.8555    0.0000 N   0  0
    5.0270   12.1914    0.0000 C   0  0
    6.1170   13.2219    0.0000 N   0  0
    7.4339   12.5038    0.0000 C   0  0
    8.7889   13.1471    0.0000 C   0  0
    7.1578   11.0294    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 19  1  0
  5 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28  3  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
29724

> <plate>
HYCPK24646

> <well>
C19

> <supplier_cmpd_name>
NGP555

> <ctcr_id>
15888

> <supplier_cmpd_id>
HY-108714

> <smiles>
CCc1cc(Nc2nc(cs2)c3ccc(c(F)c3)n4cnc(C)c4)c(C)cc1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108714,NGP555,NGP555}

> <pdid>
PD078481

> <targets>
{³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 42  0  0  0  0            999 V2000
    6.7969  -18.0208    0.0000 C   0  0
    6.3388  -16.5925    0.0000 O   0  0
    7.3466  -15.4803    0.0000 C   0  0
    6.8882  -14.0512    0.0000 C   0  0
    7.8960  -12.9391    0.0000 O   0  0
    7.4376  -11.5099    0.0000 C   0  0
    8.4433  -10.3969    0.0000 C   0  0
    7.9822   -8.9696    0.0000 C   0  0
    6.5155   -8.6550    0.0000 C   0  0
    5.5099   -9.7681    0.0000 C   0  0
    5.9710  -11.1955    0.0000 C   0  0
    6.0520   -7.2277    0.0000 N   0  0
    7.0558   -6.1131    0.0000 C   0  0
    6.5925   -4.6864    0.0000 C   0  0
    5.1253   -4.3743    0.0000 N   0  0
    4.1215   -5.4889    0.0000 C   0  0
    4.5848   -6.9156    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5536    4.4230    0.0000 C   0  0
   -2.0412    5.8141    0.0000 C   0  0
   -3.2310    6.7275    0.0000 C   0  0
   -4.4674    5.8782    0.0000 C   0  0
   -4.0417    4.4398    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 20  1  0
 22 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 25  1  0
 29 30  1  0
 30 31  2  3
 31 21  1  0
 30 32  1  0
 27 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 33  1  0
M  END
> <name>
CCI_2022

> <id>
29725

> <plate>
HYCPK24639

> <well>
O21

> <supplier_cmpd_name>
Preladenant

> <ctcr_id>
13673

> <supplier_cmpd_id>
HY-10889

> <smiles>
COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6

> <pd_targets>
{ADORA2A,ADORA3,ADORA1,ADORA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{Preladenant,377727-87-2,377727872,SCH-420814,SCH420814,"Sch 420814",UNII-950O97NUPO,UNII950O97NUPO,950O97NUPO,CHEMBL240624,MFCD17167056,MK-3814,MK3814,"Preladenant (USAN:INN)","Preladenant (USAN/INN)
",Preladenant(SCH420814),GTPL5614,SCHEMBL2856554,DTXSID90191219,BCP05239,EX-,EX,T4290}

> <pdid>
PD051735

> <targets>
{A2A,Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{10117987}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 N   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
29726

> <plate>
HYCPK24644

> <well>
A18

> <supplier_cmpd_name>
NSC 15364

> <ctcr_id>
2032

> <supplier_cmpd_id>
HY-108937

> <smiles>
Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1

> <pd_targets>
{MAPT,RAB9A}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Transmission across Chemical Synapses","Signaling by Rho GTPases","Neurotransmitter receptors and postsynaptic signal transmission","Rho GTPase cycle","Activa
tion of NMDA receptors and postsynaptic events","RHOBTB GTPase Cycle","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3-Bis(4-Aminophenyl)urea","1,3Bis(4Aminophenyl)urea","1,3 Bis(4 Aminophenyl)urea",4550-72-5,4550725,"4550 72 5","N,N'-Bis(4-aminophenyl)urea","N,N'Bis(4aminophenyl)urea","N,N' Bis(4 aminophenyl)ur
ea",NSC15364,"NSC 15364",1,3-Bis(p-aminophe,3Bis(paminophe}

> <pdid>
PD065036

> <targets>
{Apoptosis,VDAC}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{225703}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 N   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8757    9.7579    0.0000 Br  0  0
   -5.1824    7.5124    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -6.4893    5.2669    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 C   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20  2  1  0
 19 21  1  1
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
29727

> <plate>
HYCPK24637

> <well>
A17

> <supplier_cmpd_name>
JNJ-10397049

> <ctcr_id>
14628

> <supplier_cmpd_id>
HY-10896

> <smiles>
CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](O1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10896,JNJ-10397049,JNJ-10397049}

> <pdid>
PD018470

> <targets>
{Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0451   -7.0250    0.0000 O   0  0
    1.7928   -8.3210    0.0000 N   0  0
    0.3114   -8.4537    0.0000 C   0  0
   -0.0055   -9.9198    0.0000 C   0  0
    1.2909  -10.6743    0.0000 C   0  0
    2.4091   -9.6745    0.0000 C   0  0  1  0  0  0
    3.8765   -9.9769    0.0000 C   0  0
    4.3485  -11.4007    0.0000 O   0  0
    4.8744   -8.8559    0.0000 N   0  0
    6.3443   -9.1587    0.0000 C   0  0
    6.8140  -10.5833    0.0000 C   0  0
    8.2826  -10.8889    0.0000 C   0  0
    9.2815   -9.7699    0.0000 C   0  0
    8.8119   -8.3453    0.0000 C   0  0
    7.3433   -8.0397    0.0000 C   0  0
    6.8735   -6.6144    0.0000 C   0  0
    5.4055   -6.3063    0.0000 C   0  0
    4.9381   -4.8810    0.0000 C   0  0
    5.9388   -3.7636    0.0000 C   0  0
    7.4069   -4.0715    0.0000 C   0  0
    7.8742   -5.4969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
29728

> <plate>
HYCPK24637

> <well>
I11

> <supplier_cmpd_name>
TCS 1102

> <ctcr_id>
12862

> <supplier_cmpd_id>
HY-10900

> <smiles>
Cn1c2ccccc2nc1SCC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1c1ccccc1

> <pd_targets>
{HCRTR2,HCRTR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orexin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TCS 1102",916141-36-1,916141361,TCS1102,CHEMBL429848,TCS-1102,GTPL9304,SCHEMBL2707045,EX-A281,EXA281,AMY16242,4089AH,BDBM50374441,MFCD18086894,ZINC29128227,AKOS024457815,CS-1923,CS1923,NCGC00370975-
03,NCGC0037097503,HY-10900,HY10900,"TCS-1102, >=98 (HPLC)","TCS1102, >=98 (HPLC)",T2710}

> <pdid>
PD012913

> <targets>
{OX1,OX2,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{11960895}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    1.2911   -3.7502    0.0000 O   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    0.0018   -1.4941    0.0000 N   0  0
    1.3044   -0.7486    0.0000 C   0  0
    1.3065    0.7522    0.0000 C   0  0
    0.0083    1.5053    0.0000 C   0  0
    0.0083    3.0053    0.0000 C   0  0
   -1.2907    3.7553    0.0000 C   0  0
   -2.5898    3.0053    0.0000 C   0  0
   -2.5898    1.5053    0.0000 C   0  0
   -1.2907    0.7553    0.0000 C   0  0
    2.6018   -1.5031    0.0000 C   0  0
    2.5966   -3.0031    0.0000 O   0  0
    3.9044   -0.7576    0.0000 C   0  0
    3.9096    0.7424    0.0000 O   0  0
    5.2017   -1.5122    0.0000 N   0  0
    6.5043   -0.7667    0.0000 C   0  0
    7.9251   -0.8148    0.0000 C   0  0
    7.1773    0.4855    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 C   0  0  1  0  0  0
   -1.4479   -5.2210    0.0000 C   0  0
   -2.9156   -5.5303    0.0000 C   0  0
   -3.6634   -4.2299    0.0000 C   0  0
   -5.1549   -4.0705    0.0000 O   0  0
   -2.6577   -3.1170    0.0000 N   0  0
   -2.9524   -1.6480    0.0000 C   0  0
   -4.3740   -1.1670    0.0000 C   0  0
   -4.6712    0.3033    0.0000 C   0  0
   -6.0930    0.7811    0.0000 C   0  0
   -7.2178   -0.2113    0.0000 C   0  0
   -6.9207   -1.6816    0.0000 C   0  0
   -5.4989   -2.1594    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 20  2  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29729

> <plate>
HYCPK24633

> <well>
H12

> <supplier_cmpd_name>
Alicapistat

> <ctcr_id>
13963

> <supplier_cmpd_id>
HY-109001

> <smiles>
O=C(NC(Cc1ccccc1)C(=O)C(=O)NC2CC2)[C@H]3CCC(=O)N3Cc4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ABT-957,HY-109001,Alicapistat,Alicapistat}

> <pdid>
PD127592

> <targets>
{Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 S   0  0
   -2.6061    7.4994    0.0000 O   0  0
   -3.9007    5.2471    0.0000 O   0  0
   -3.9035    6.7469    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
29730

> <plate>
HYCPK24633

> <well>
N14

> <supplier_cmpd_name>
Apararenone

> <ctcr_id>
14017

> <supplier_cmpd_id>
HY-109002

> <smiles>
CC1(C)Oc2cc(NS(=O)(=O)C)ccc2N(C1=O)c3ccc(F)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MT-3995,HY-109002,Apararenone,Apararenone}

> <pdid>
PD087783

> <targets>
{Mineralocorticoid Receptor}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    1.8949   -4.8318    0.0000 C   0  0
    1.0157   -3.6164    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
    0.4164    3.9144    0.0000 C   0  0
   -0.1953    5.2849    0.0000 N   0  0
   -1.6546    5.5724    0.0000 C   0  0
   -1.8158    7.0637    0.0000 C   0  0  1  0  0  0
   -3.1171    7.8062    0.0000 C   0  0
   -4.4135    7.0500    0.0000 C   0  0
   -4.4064    5.5500    0.0000 F   0  0
   -5.7089    6.2936    0.0000 F   0  0
   -5.7164    7.7934    0.0000 Cl  0  0
   -0.4473    7.6779    0.0000 C   0  0
    0.5597    6.5662    0.0000 C   0  0
    2.0519    6.7186    0.0000 O   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.8430    3.9129    0.0000 C   0  0
   -2.2337    5.2837    0.0000 F   0  0
   -4.3347    3.7557    0.0000 F   0  0
   -3.7252    5.1260    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  2  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22  6  1  0
 22 23  1  0
 23  4  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
29731

> <plate>
HYCPK24634

> <well>
C9

> <supplier_cmpd_name>
Padsevonil

> <ctcr_id>
14091

> <supplier_cmpd_id>
HY-109009

> <smiles>
COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(nc2s1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UCB-0942,HY-109009,Padsevonil,Padsevonil}

> <pdid>
PD102501

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1976    2.9829    0.0000 N   0  0
    5.1903    1.4821    0.0000 C   0  0
    3.8874    0.7388    0.0000 O   0  0
    6.4859    0.7245    0.0000 C   0  0
    6.4786   -0.7755    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 21 27  2  0
 27 17  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
 32 33  2  0
 33 13  1  0
 11 34  1  0
 34 35  2  0
 35  8  1  0
M  END
> <name>
CCI_2022

> <id>
29732

> <plate>
HYCPK24639

> <well>
A7

> <supplier_cmpd_name>
Poseltinib

> <ctcr_id>
16062

> <supplier_cmpd_id>
HY-109010

> <smiles>
CN1CCN(CC1)c2ccc(Nc3nc(Oc4cccc(NC(=O)C=C)c4)c5occc5n3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HM71224,LY3337641,HY-109010,Poseltinib,Poseltinib}

> <pdid>
PD016974

> <targets>
{EGFR,BTK,"BMX Kinase",Btk,"Toll-like Receptor (TLR)"}

> <classes>
{Immunology/Inflammation,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    3.8967   -0.7478    0.0000 C   0  0
    2.5992   -1.5005    0.0000 C   0  0  2  0  0  0
    3.8991   -2.2075    0.0000 C   0  0
    3.9007   -3.7075    0.0000 C   0  0
    2.6025   -4.4589    0.0000 C   0  0  2  0  0  0
    2.6042   -5.9589    0.0000 O   0  0
    1.3026   -3.7104    0.0000 C   0  0
    1.3010   -2.2104    0.0000 C   0  0  2  0  0  0
    0.0109   -1.4438    0.0000 C   0  0
   -1.2979   -2.1765    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.4428    2.2431    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.7272   -1.1906    0.0000 C   0  0
   -3.6011    0.0286    0.0000 C   0  0
   -2.7117    1.2364    0.0000 C   0  0
   -3.1582    2.6684    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  6
  9 10  1  0
  2 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 16 21  1  0
 21 11  1  0
 21 22  1  1
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
29733

> <plate>
HYCPK24633

> <well>
L12

> <supplier_cmpd_name>
Rosiptor

> <ctcr_id>
14003

> <supplier_cmpd_id>
HY-109011

> <smiles>
C[C@@]1(CC[C@H](O)C[C@@H]1CO)[C@H]2CC[C@@]3(C)[C@@H](CCC3=C)[C@@H]2CN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AQX-1125,HY-109011,Rosiptor,Rosiptor}

> <pdid>
PD050550

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    2.6609   -6.1420    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  4  1  0
 19 20  1  6
 19 21  1  0
 21  2  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
29734

> <plate>
HYCPK24643

> <well>
G10

> <supplier_cmpd_name>
Vamorolone

> <ctcr_id>
15536

> <supplier_cmpd_id>
HY-109017

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VBP15,HY-109017,Vamorolone,Vamorolone}

> <pdid>
PD050554

> <targets>
{Glucocorticoid Receptor,Mineralocorticoid Receptor,NF-ºB}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.4695   -8.2740    0.0000 C   0  0
    5.1746   -7.5169    0.0000 N   0  0
    5.1820   -6.0161    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 N   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5451    4.8173    0.0000 C   0  0
   -6.5448    6.3173    0.0000 C   0  0
   -5.1181    6.7805    0.0000 N   0  0
   -4.6544    8.2070    0.0000 C   0  0
   -4.2367    5.5669    0.0000 N   0  0
   -7.7568    7.1981    0.0000 C   0  0
   -9.1276    6.5891    0.0000 F   0  0
   -7.5992    8.6898    0.0000 F   0  0
   -8.9697    8.0806    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 19  2  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 12 29  2  0
 29  8  1  0
  6 30  2  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
M  END
> <name>
CCI_2022

> <id>
29735

> <plate>
HYCPK24639

> <well>
N10

> <supplier_cmpd_name>
Acrizanib

> <ctcr_id>
15072

> <supplier_cmpd_id>
HY-109020

> <smiles>
CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc4cc(n(C)n4)C(F)(F)F)c2)ncn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LHA510,HY-109020,Acrizanib,Acrizanib}

> <pdid>
PD120195

> <targets>
{VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -1.0157    5.5663    0.0000 Cl  0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.5767   -2.8095    0.0000 N   0  0
   -3.0226   -2.4105    0.0000 N   0  0
   -3.0899   -0.9120    0.0000 C   0  0
   -4.3424   -0.0853    0.0000 C   0  0  2  0  0  0
   -5.7257   -0.6524    0.0000 C   0  0
   -6.9119    0.2657    0.0000 C   0  0
   -6.7099    1.7521    0.0000 C   0  0  2  0  0  0
   -5.3216    2.3203    0.0000 C   0  0
   -4.1355    1.4021    0.0000 C   0  0
   -7.8986    2.6683    0.0000 O   0  0
   -9.2868    2.0978    0.0000 C   0  0
  -10.4762    3.0117    0.0000 C   0  0
  -11.8624    2.4387    0.0000 C   0  0
  -12.0593    0.9517    0.0000 C   0  0
  -10.8700    0.0377    0.0000 C   0  0
   -9.4837    0.6107    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  1
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
29736

> <plate>
HYCPK24639

> <well>
L19

> <supplier_cmpd_name>
Balovaptan

> <ctcr_id>
15060

> <supplier_cmpd_id>
HY-109024

> <smiles>
CN1Cc2cc(Cl)ccc2n3c(C1)nnc3[C@@H]4CC[C@H](CC4)Oc5ccccn5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RG7314,HY-109024,Balovaptan,Balovaptan}

> <pdid>
PD122196

> <targets>
{Vasopressin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    6.7738   -4.4465    0.0000 O   0  0
    5.3304   -4.0384    0.0000 C   0  0
    4.9622   -2.5843    0.0000 C   0  0
    3.5188   -2.1762    0.0000 N   0  0
    2.4436   -3.2221    0.0000 C   0  0
    2.8118   -4.6762    0.0000 C   0  0
    4.2553   -5.0844    0.0000 C   0  0
    4.6235   -6.5385    0.0000 O   0  0
    3.1484   -0.7186    0.0000 N   0  0
    4.2257    0.3239    0.0000 C   0  0  2  0  0  0
    3.8574    1.7780    0.0000 C   0  0
    4.9326    2.8240    0.0000 O   0  0
    6.3760    2.4158    0.0000 C   0  0
    6.7442    0.9617    0.0000 C   0  0
    5.6691   -0.0842    0.0000 N   0  0
    6.0373   -1.5383    0.0000 C   0  0
    7.4807   -1.9465    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 S   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -3.0000   -2.8580    0.0000 F   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -5.4558    0.0000 F   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  7  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16  3  1  0
 16 17  2  0
 18  9  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 18  1  0
 34 27  1  0
M  END
> <name>
CCI_2022

> <id>
29737

> <plate>
HYCPK24636

> <well>
L20

> <supplier_cmpd_name>
Baloxavir

> <ctcr_id>
14574

> <supplier_cmpd_id>
HY-109025A

> <smiles>
OC1=C2N(C=CC1=O)N([C@@H]3COCCN3C2=O)[C@@H]4c5ccccc5SCc6c(F)c(F)ccc46

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Baloxavir acid",S-033447,HY-109025A,Baloxavir,Baloxavir}

> <pdid>
PD102499

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
   11.0000    1.8726    0.0000 C   0  0
   10.1179    0.6594    0.0000 C   0  0
   10.7279   -0.7110    0.0000 C   0  0
    8.6252    0.8158    0.0000 C   0  0
    7.7426   -0.3981    0.0000 C   0  0  2  0  0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.0317    0.7359    0.0000 C   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.1032    2.4253    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    8.3559   -1.7679    0.0000 C   0  0
    7.4763   -2.9830    0.0000 O   0  0
    9.8487   -1.9227    0.0000 N   0  0
   10.4619   -3.2925    0.0000 C   0  0
   11.9202   -3.5845    0.0000 C   0  0
   12.0770   -5.0763    0.0000 C   0  0
   10.7067   -5.6863    0.0000 N   0  0
   10.3921   -7.1512    0.0000 C   0  0
    8.9641   -7.6129    0.0000 C   0  0  1  0  0  0
    7.8511   -6.6072    0.0000 O   0  0
    8.6489   -9.0803    0.0000 C   0  0
    7.2217   -9.5417    0.0000 O   0  0
    9.7030   -4.5716    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  6  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 26 32  1  0
 32 23  2  0
M  END
> <name>
CCI_2022

> <id>
29738

> <plate>
HYCPK24633

> <well>
N18

> <supplier_cmpd_name>
Dorzagliatin

> <ctcr_id>
14019

> <supplier_cmpd_id>
HY-109030

> <smiles>
CC(C)C[C@H](N1CC(=CC1=O)Oc2ccccc2Cl)C(=O)Nc3ccn(C[C@@H](O)CO)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS5552,HY-109030,Dorzagliatin,Dorzagliatin}

> <pdid>
PD122228

> <targets>
{Glucokinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.1812   -9.7838    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7553   -9.1697    0.0000 Cl  0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 Cl  0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    2.8553   -0.3195    0.0000 O   0  0
    3.4005   -2.8824    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
29739

> <plate>
HYCPK24644

> <well>
E10

> <supplier_cmpd_name>
Dotinurad

> <ctcr_id>
15650

> <supplier_cmpd_id>
HY-109031

> <smiles>
Oc1c(Cl)cc(cc1Cl)C(=O)N2CS(=O)(=O)c3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-109031,Dotinurad,Dotinurad}

> <pdid>
PD126294

> <targets>
{URAT1}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
29740

> <plate>
HYCPK24642

> <well>
M18

> <supplier_cmpd_name>
Mavacamten

> <ctcr_id>
15468

> <supplier_cmpd_id>
HY-109037

> <smiles>
CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MYK461,SAR439152,HY-109037,Mavacamten,Mavacamten}

> <pdid>
PD060833

> <targets>
{Myosin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
   -0.0234   -7.4957    0.0000 C   0  0
   -0.0167   -5.9957    0.0000 O   0  0
    1.2859   -5.2502    0.0000 C   0  0
    2.5818   -6.0055    0.0000 O   0  0
    1.2925   -3.7494    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3849  -10.5127    0.0000 N   0  0
   11.6836   -9.7604    0.0000 S   0  0
   12.9842  -10.5078    0.0000 O   0  0
   11.6810   -8.2604    0.0000 O   0  0
   12.9812   -9.0080    0.0000 O   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
    6.4904   -5.2628    0.0000 C   0  0
    7.8416   -5.8843    0.0000 C   0  0
    8.8457   -4.7700    0.0000 S   0  0
    8.0962   -3.4707    0.0000 C   0  0
    6.6289   -3.7820    0.0000 N   0  0
    8.7071   -2.0999    0.0000 C   0  0
   10.1339   -1.6973    0.0000 C   0  0
   10.1741   -0.1979    0.0000 C   0  0
    8.7605    0.3037    0.0000 C   0  0
    7.8466   -0.8858    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  1  0
 28 29  2  0
 29 19  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
M  END
> <name>
CCI_2022

> <id>
29741

> <plate>
HYCPK24633

> <well>
J20

> <supplier_cmpd_name>
Razuprotafib

> <ctcr_id>
13988

> <supplier_cmpd_id>
HY-109041

> <smiles>
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(NS(=O)(=O)O)cc2)c3csc(n3)c4cccs4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKB-9778,HY-109041,Razuprotafib,Razuprotafib}

> <pdid>
PD128267

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
29742

> <plate>
HYCPK24637

> <well>
F14

> <supplier_cmpd_name>
Tapinarof

> <ctcr_id>
13652

> <supplier_cmpd_id>
HY-109044

> <smiles>
CC(C)c1c(O)cc(cc1O)/C=C/c2ccccc2

> <pd_targets>
{AHR}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Aryl hydrocarbon receptor"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type","Endogenous sterols"}

> <broad_targets>
{}

> <broad_moa>
{"aryl hydrocarbon receptor agonist"}

> <synonyms>
{Benvitimod,Tapinarof,79338-84-4,"3,5-Dihydroxy-4-isopropylstilbene",WBI-1001,"WBI 1001",GSK2894512,UNII-84HW7D0V04,"3,5-dihydroxy-4-isopropyl-trans-stilbene","(E)-2-(1-Methylethyl)-5-(2-phenylethenyl
)-1,3-benzenediol",84HW7D0V04,"Tapinarof (USAN)",GSK-2894512,"5-((E)-2-phenylethenyl)-2-propan-2-ylbenzene-1,3-diol","(E)-2-isopropyl-5-styrylbenzene-1,3-diol","1,3-Benzenediol, 2-(1-methylethyl)-5-((
1E)-2-phenylethenyl)-","3,5-DH4IS",SCHEMBL918343,CHEMBL259571,GTPL9686,BCP13569,EX-A4877,ZINC5761533,"(E)-4-Isopropylstilbene-3,5-diol",MFCD13193203,s9700,AKOS025296109,"2-Isopropyl-5-styrylbenzene-1,
3-diol",DB06083,SB18964,WB-1001,AS-44364,HY-109044,CS-0031487,D11365,Q4634086,"2-(1-methylethyl)-5-((E)-2-phenylethenyl)benzene-1,3-diol","1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-, (E)-
",T4644}

> <pdid>
PD064805

> <targets>
{AhR,Aryl Hydrocarbon Receptor}

> <classes>
{Metabolism,Immunology/Inflammation}

> <pubchem_cids>
{6439522}

$$$$
CCI_2022
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    6.4710   -9.7660    0.0000 C   0  0
    6.4764   -8.2660    0.0000 C   0  0
    7.7784   -7.5212    0.0000 C   0  0
    5.1799   -7.5101    0.0000 C   0  0
    5.1854   -6.0093    0.0000 C   0  0
    6.4874   -5.2644    0.0000 O   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.5650   -3.1911    0.0000 N   0  0
   -4.4473   -4.6856    0.0000 C   0  0
   -5.4800   -5.7736    0.0000 C   0  0
   -5.0541   -7.2119    0.0000 N   0  0
   -3.5956   -7.5622    0.0000 C   0  0
   -2.5629   -6.4742    0.0000 C   0  0
   -1.1037   -6.8248    0.0000 C   0  0
   -0.6754   -8.2624    0.0000 C   0  0
    0.7836   -8.6104    0.0000 C   0  0
    1.8146   -7.5208    0.0000 C   0  0
    1.3864   -6.0832    0.0000 C   0  0
    2.4174   -4.9937    0.0000 F   0  0
   -0.0726   -5.7352    0.0000 C   0  0
   -2.9888   -5.0360    0.0000 C   0  0
   -2.2051   -3.7579    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 28  1  0
 27 35  2  0
 35 23  1  0
 35 36  1  0
 36 21  1  0
 20 37  1  0
 37 17  1  0
 37 38  2  0
 38 14  1  0
M  END
> <name>
CCI_2022

> <id>
29743

> <plate>
HYCPK24645

> <well>
A13

> <supplier_cmpd_name>
Adavivint

> <ctcr_id>
15754

> <supplier_cmpd_id>
HY-109049

> <smiles>
CC(C)CC(=O)Nc1cncc(c1)c2ccc3[nH]nc(c4nc5cncc(c6cccc(F)c6)c5[nH]4)c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SM04690,Lorecivivint,HY-109049,Adavivint,Adavivint}

> <pdid>
PD060797

> <targets>
{Wnt}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    3.7903   -5.2935    0.0000 N   0  0
    3.7529   -6.7938    0.0000 C   0  0
    2.4354   -7.5108    0.0000 O   0  0
    5.0331   -7.5772    0.0000 C   0  0
    4.9979   -9.0768    0.0000 C   0  0
    6.2789   -9.8572    0.0000 C   0  0
    7.5952   -9.1379    0.0000 C   0  0
    7.6305   -7.6383    0.0000 C   0  0
    6.3495   -6.8580    0.0000 N   0  0
    8.8770   -9.9187    0.0000 C   0  0
   10.1580  -10.6990    0.0000 N   0  0
    1.1938   -5.2294    0.0000 C   0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.3331   -2.1692    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  3  0
 11 23  2  0
 23 24  1  0
 24 25  2  0
 25  9  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
29744

> <plate>
HYCPK24640

> <well>
N15

> <supplier_cmpd_name>
Atabecestat

> <ctcr_id>
15237

> <supplier_cmpd_id>
HY-109052

> <smiles>
C[C@]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{JNJ-54861911,HY-109052,Atabecestat,Atabecestat}

> <pdid>
PD078712

> <targets>
{Beta-secretase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.7996   -1.4883    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  8  1  0
 25 21  1  0
M  END
> <name>
CCI_2022

> <id>
29745

> <plate>
HYCPK24633

> <well>
B22

> <supplier_cmpd_name>
Enarodustat

> <ctcr_id>
13906

> <supplier_cmpd_id>
HY-109057

> <smiles>
OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n3ncnc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{JTZ-951,HY-109057,Enarodustat,Enarodustat}

> <pdid>
PD122078

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6051    5.9945    0.0000 C   0  0
   -3.9019    5.2406    0.0000 O   0  0
   -2.6101    7.4945    0.0000 O   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 O   0  0
    1.2954    5.2529    0.0000 N   0  0
    2.5939    6.0054    0.0000 C   0  0  2  0  0  0
    3.9454    5.3846    0.0000 C   0  0
    4.9490    6.4995    0.0000 C   0  0
    4.1989    7.7976    0.0000 C   0  0
    2.7318    7.4855    0.0000 C   0  0
    1.7279    8.6000    0.0000 C   0  0
    2.1912   10.0267    0.0000 C   0  0
    3.6584   10.3388    0.0000 C   0  0
    4.6622    9.2242    0.0000 C   0  0
    6.1302    9.5365    0.0000 C   0  0
    6.5944   10.9629    0.0000 F   0  0
    7.1337    8.4216    0.0000 F   0  0
    7.5975    9.8479    0.0000 F   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 20 34  1  0
 34 12  1  0
 34 35  2  0
M  END
> <name>
CCI_2022

> <id>
29746

> <plate>
HYCPK24634

> <well>
O5

> <supplier_cmpd_name>
Fulacimstat

> <ctcr_id>
14242

> <supplier_cmpd_id>
HY-109059

> <smiles>
CN1C(=O)Oc2cc(ccc12)N3C=C(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BAY1142524,HY-109059,Fulacimstat,Fulacimstat}

> <pdid>
PD102493

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    9.4372   -4.1445    0.0000 Cl  0  0
    4.7243   -3.9096    0.0000 C   0  0
    3.7181   -5.0220    0.0000 C   0  0
    2.2505   -4.7077    0.0000 O   0  0
    1.2438   -5.8207    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2272   -6.6233    0.0000 C   0  0
   -0.7639   -8.0499    0.0000 C   0  0
   -1.7677   -9.1645    0.0000 Cl  0  0
    0.7033   -8.3620    0.0000 C   0  0
    1.1667   -9.7886    0.0000 F   0  0
    1.7072   -7.2474    0.0000 C   0  0
    3.1751   -7.5596    0.0000 C   0  0  2  0  0  0
    3.7658   -8.9245    0.0000 C   0  0
    5.2574   -8.7655    0.0000 N   0  0
    5.5671   -7.2979    0.0000 C   0  0
    6.9365   -6.6858    0.0000 O   0  0
    4.2670   -6.5498    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0  2  0  0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 13  1  0
  6 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 21  1  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
29747

> <plate>
HYCPK24643

> <well>
A9

> <supplier_cmpd_name>
Parsaclisib (hydrochloride)

> <ctcr_id>
15509

> <supplier_cmpd_id>
HY-109068A

> <smiles>
Cl.CCOc1c(cc(Cl)c(F)c1[C@@H]2CNC(=O)C2)[C@H](C)n3nc(C)c4c(N)ncnc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"INCB050465 (hydrochloride)",HY-109068A,"Parsaclisib (hydrochloride)","Parsaclisib (hydrochloride)"}

> <pdid>
PD096321

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    2.6021   -2.4977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.3002   -3.7488    0.0000 C   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0  1  0  0  0
    2.5925   -6.0081    0.0000 N   0  0
    2.5880   -7.5089    0.0000 C   0  0
    3.8832   -8.2655    0.0000 C   0  0
    3.8757   -9.7655    0.0000 C   0  0
    5.1709  -10.5220    0.0000 Cl  0  0
    2.5729  -10.5089    0.0000 C   0  0
    1.2776   -9.7524    0.0000 C   0  0
    1.2852   -8.2524    0.0000 C   0  0
   -0.0259  -10.4962    0.0000 C   0  0
   -0.0344  -11.9962    0.0000 F   0  0
   -1.3209   -9.7393    0.0000 F   0  0
   -1.3291  -11.2391    0.0000 F   0  0
    1.2979   -3.7529    0.0000 C   0  0
    2.1647   -3.2543    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9038    5.2484    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 14 27  1  0
 27 10  1  0
 27 28  2  0
  7 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 29  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
29748

> <plate>
HYCPK24639

> <well>
A16

> <supplier_cmpd_name>
Vecabrutinib

> <ctcr_id>
14944

> <supplier_cmpd_id>
HY-109078

> <smiles>
NC(=O)[C@H]1CCN(C[C@@H]1N2CCC[C@@H](Nc3cc(Cl)cc(c3)C(F)(F)F)C2=O)c4ncnc(N)c4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SNS-062,HY-109078,Vecabrutinib,Vecabrutinib}

> <pdid>
PD098183

> <targets>
{Btk,Itk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -6.5002    3.7404    0.0000 C   0  0
   -6.5054    5.2404    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -5.2141    7.4949    0.0000 Cl  0  0
   -3.9073    5.2494    0.0000 C   0  0
   -2.6109    6.0039    0.0000 F   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0936   -6.1103    0.0000 C   0  0
    0.5574   -7.5368    0.0000 S   0  0
    2.0566   -7.5363    0.0000 C   0  0
    3.0605   -8.6508    0.0000 C   0  0
    2.5972  -10.0775    0.0000 N   0  0
    4.5277   -8.3387    0.0000 N   0  0
    4.9910   -6.9120    0.0000 C   0  0
    3.9871   -5.7975    0.0000 N   0  0
    2.5199   -6.1096    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  5  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 24  1  0
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
29749

> <plate>
HYCPK24644

> <well>
J9

> <supplier_cmpd_name>
Belvarafenib

> <ctcr_id>
15696

> <supplier_cmpd_id>
HY-109080

> <smiles>
Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HM95573,GDC-5573,RG6185,HY-109080,Belvarafenib,Belvarafenib}

> <pdid>
PD121871

> <targets>
{Raf}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -4.0035   -1.0886    0.0000 C   0  0
   -4.3895   -2.5381    0.0000 C   0  0
   -5.6871   -1.7857    0.0000 O   0  0
   -2.9399   -2.9240    0.0000 C   0  0
   -4.3823   -4.0355    0.0000 C   0  0
   -5.6777   -4.7918    0.0000 C   0  0
   -5.6705   -6.2918    0.0000 C   0  0
   -4.3678   -7.0355    0.0000 C   0  0
   -4.3575   -8.5363    0.0000 O   0  0
   -3.0531   -9.2786    0.0000 C   0  0
   -3.0428  -10.7794    0.0000 C   0  0
   -1.8252  -11.6333    0.0000 C   0  0
   -2.2818  -13.0621    0.0000 O   0  0
   -3.7818  -13.0694    0.0000 N   0  0
   -4.2522  -11.6450    0.0000 C   0  0
   -5.6790  -11.1797    0.0000 C   0  0
   -6.1024   -9.7461    0.0000 C   0  0
   -5.0693   -8.6586    0.0000 Cl  0  0
   -7.5609   -9.3957    0.0000 C   0  0
   -8.5936  -10.4836    0.0000 C   0  0
   -8.1678  -11.9219    0.0000 C   0  0
   -6.7093  -12.2723    0.0000 C   0  0
   -6.2811  -13.7099    0.0000 Cl  0  0
   -0.4029  -11.1543    0.0000 C   0  0
    0.5986  -10.1512    0.0000 C   0  0
    0.9412  -11.6115    0.0000 C   0  0
   -3.0724   -6.2793    0.0000 C   0  0
   -3.0796   -4.7793    0.0000 C   0  0
   -1.7842   -4.0230    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 34  1  0
 18 37  1  0
 37 38  2  0
 38 15  1  0
 38 39  1  0
M  END
> <name>
CCI_2022

> <id>
29750

> <plate>
HYCPK24641

> <well>
N6

> <supplier_cmpd_name>
Cilofexor

> <ctcr_id>
15343

> <supplier_cmpd_id>
HY-109083

> <smiles>
OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GS-9674,HY-109083,Cilofexor,Cilofexor}

> <pdid>
PD086680

> <targets>
{Autophagy,FXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.7508   -7.4791    0.0000 C   0  0
   -4.2191   -7.7859    0.0000 O   0  0
   -4.9646   -6.4843    0.0000 C   0  0
   -3.9570   -5.3730    0.0000 N   0  0
   -6.4566   -6.3222    0.0000 C   0  0
   -7.4271   -7.4594    0.0000 C   0  0
   -8.9019   -7.1857    0.0000 C   0  0
   -9.4023   -5.7716    0.0000 C   0  0
  -10.8785   -5.5007    0.0000 O   0  0
  -11.8519   -6.6431    0.0000 C   0  0
  -13.3272   -6.3724    0.0000 F   0  0
  -11.3490   -8.0563    0.0000 F   0  0
   -8.4278   -4.6312    0.0000 C   0  0
   -8.9256   -3.2153    0.0000 O   0  0
   -7.9490   -2.0757    0.0000 C   0  0
   -8.4464   -0.6606    0.0000 C   0  0
   -6.4746   -2.3520    0.0000 C   0  0
   -6.9530   -4.9049    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  2  0
 32 19  1  0
M  END
> <name>
CCI_2022

> <id>
29751

> <plate>
HYCPK24633

> <well>
F22

> <supplier_cmpd_name>
Difamilast

> <ctcr_id>
13946

> <supplier_cmpd_id>
HY-109085

> <smiles>
CCOc1ccccc1C(=O)NCc2coc(n2)c3ccc(OC(F)F)c(OC(C)C)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OPA-15406,HY-109085,Difamilast,Difamilast}

> <pdid>
PD076574

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    3.8919   -5.2525    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5047    0.0000 N   0  0
   -3.8747   -8.2614    0.0000 C   0  0
   -3.8672   -9.7614    0.0000 C   0  0
   -2.5644  -10.5048    0.0000 N   0  0
   -1.2691   -9.7483    0.0000 C   0  0
   -1.2767   -8.2483    0.0000 C   0  0
   -2.5568  -12.0055    0.0000 C   0  0
   -3.6107  -13.0216    0.0000 C   0  0
   -2.5431  -14.0752    0.0000 O   0  0
   -1.4895  -13.0075    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
 15 33  2  0
 33  8  1  0
M  END
> <name>
CCI_2022

> <id>
29752

> <plate>
HYCPK24639

> <well>
N16

> <supplier_cmpd_name>
Lanraplenib

> <ctcr_id>
15075

> <supplier_cmpd_id>
HY-109091

> <smiles>
Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GS-9876,HY-109091,Lanraplenib,Lanraplenib}

> <pdid>
PD076547

> <targets>
{Syk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    6.4908   -3.7717    0.0000 C   0  0
    5.1954   -3.0153    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0140   -5.9954    0.0000 C   0  0  2  0  0  0
   -1.3093   -5.2389    0.0000 O   0  0
   -2.6121   -5.9823    0.0000 C   0  0  2  0  0  0
   -3.9065   -5.2227    0.0000 C   0  0
   -3.8968   -3.7228    0.0000 O   0  0
   -2.6197   -7.4823    0.0000 C   0  0  1  0  0  0
   -3.9225   -8.2258    0.0000 O   0  0
   -1.3244   -8.2389    0.0000 C   0  0  2  0  0  0
   -1.3320   -9.7388    0.0000 O   0  0
   -0.0216   -7.4954    0.0000 C   0  0  1  0  0  0
    1.2736   -8.2520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19 10  1  0
 20  6  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 22 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 20  1  0
 29 30  1  6
M  END
> <name>
CCI_2022

> <id>
29753

> <plate>
HYCPK24644

> <well>
I8

> <supplier_cmpd_name>
Licogliflozin

> <ctcr_id>
15691

> <supplier_cmpd_id>
HY-109092

> <smiles>
CCc1ccc(cc1Cc2ccc3OCCOc3c2)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LIK066,HY-109092,Licogliflozin,Licogliflozin}

> <pdid>
PD102491

> <targets>
{SGLT}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    8.2734   -7.3359    0.0000 C   0  0
    7.7835   -8.7537    0.0000 O   0  0
    6.3101   -9.0394    0.0000 C   0  0
    5.8182  -10.4565    0.0000 C   0  0
    4.3450  -10.7390    0.0000 C   0  0
    3.3638   -9.6045    0.0000 C   0  0
    3.8556   -8.1874    0.0000 C   0  0
    5.3288   -7.9049    0.0000 C   0  0
    2.8762   -7.0501    0.0000 C   0  0
    1.4026   -7.3300    0.0000 O   0  0
    3.3694   -5.6356    0.0000 N   0  0
    4.7965   -5.1735    0.0000 C   0  0
    4.7981   -3.6735    0.0000 C   0  0
    3.3720   -3.2085    0.0000 C   0  0
    2.5525   -4.4212    0.0000 C   0  0  2  0  0  0
    1.7999   -5.7187    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8899   -9.8872    0.0000 N   0  0
    0.8152   -8.8590    0.0000 N   0  0
   -0.4974   -9.5850    0.0000 C   0  0
   -0.2125  -11.0577    0.0000 C   0  0
    1.2762  -11.2419    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
 26 27  1  0
 27 17  1  0
  6 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
M  END
> <name>
CCI_2022

> <id>
29754

> <plate>
HYCPK24637

> <well>
M7

> <supplier_cmpd_name>
Nemorexant

> <ctcr_id>
14751

> <supplier_cmpd_id>
HY-109095

> <smiles>
COc1ccc(c(c1)C(=O)N2CCC[C@@]2(C)c3nc4ccc(Cl)c(C)c4[nH]3)n5nccn5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACT-541468,HY-109095,Nemorexant,Nemorexant}

> <pdid>
PD102489

> <targets>
{Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0
    6.8183   -0.8253    0.0000 C   0  0
    8.2856   -0.5140    0.0000 C   0  0
    8.7498    0.9124    0.0000 C   0  0
    7.7467    2.0275    0.0000 C   0  0
    6.2793    1.7164    0.0000 C   0  0
    5.8151    0.2900    0.0000 C   0  0
    4.4192   -3.9884    0.0000 C   0  0
    5.4233   -5.1038    0.0000 C   0  0
    4.9626   -6.5314    0.0000 C   0  0
    5.9684   -7.6442    0.0000 C   0  0
    7.4350   -7.3295    0.0000 C   0  0
    7.8959   -5.9020    0.0000 C   0  0
    6.8900   -4.7892    0.0000 C   0  0
    8.4437   -8.4409    0.0000 C   0  0
    9.9099   -8.1241    0.0000 O   0  0
    7.9854   -9.8691    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
 34 35  1  0
 35  2  1  0
 35 25  2  0
M  END
> <name>
CCI_2022

> <id>
29755

> <plate>
HYCPK24641

> <well>
L3

> <supplier_cmpd_name>
Nidufexor

> <ctcr_id>
15335

> <supplier_cmpd_id>
HY-109096

> <smiles>
Cn1nc(C(=O)N(Cc2ccccc2)Cc3ccc(cc3)C(=O)O)c4COc5ccc(Cl)cc5c14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LMB763,HY-109096,Nidufexor,Nidufexor}

> <pdid>
PD117640

> <targets>
{Autophagy,FXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -2.5908   -6.0072    0.0000 C   0  0
   -2.4487   -7.4877    0.0000 C   0  0
   -0.9806   -7.7953    0.0000 C   0  0
   -0.2343   -6.4942    0.0000 N   0  0
   -1.2412   -5.3823    0.0000 N   0  0
   -0.3673   -9.1623    0.0000 C   0  0
   -1.2448  -10.3789    0.0000 F   0  0
    1.1249   -9.3144    0.0000 F   0  0
    0.2473  -10.5306    0.0000 F   0  0
   -5.1959   -3.0115    0.0000 N   0  0
   -6.4933   -3.7661    0.0000 C   0  0
   -7.7963   -3.0229    0.0000 C   0  0
   -9.0914   -3.7797    0.0000 C   0  0
  -10.3943   -3.0364    0.0000 F   0  0
   -9.0836   -5.2796    0.0000 C   0  0
   -7.7807   -6.0229    0.0000 C   0  0
   -7.7729   -7.5228    0.0000 Cl  0  0
   -6.4855   -5.2661    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
M  END
> <name>
CCI_2022

> <id>
29756

> <plate>
HYCPK24634

> <well>
K7

> <supplier_cmpd_name>
Parimifasor

> <ctcr_id>
13111

> <supplier_cmpd_id>
HY-109098

> <smiles>
Clc1cccc(c1)C(=O)N\C(=N/c2cc(nn2)C(F)(F)F)Nc3cc(F)cc(Cl)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Parimifasor,1796641-10-5,1796641105,UNII-RQG8C1T7M4,UNIIRQG8C1T7M4,RQG8C1T7M4,"Parimifasor (INN)",CHEMBL3978527,SCHEMBL16794322,BCP32881,HY-109098,HY109098,CS-0039401,CS0039401,"LYC30937;LYC-30937;LY
C 30937","LYC30937;LYC30937;LYC 30937",T4640}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135565102}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -0.9876   -5.2165    0.0000 N   0  0
    0.5042   -5.3733    0.0000 C   0  0
    1.2560   -6.6692    0.0000 C   0  0
    2.7569   -6.6671    0.0000 N   0  0
    3.5115   -7.9635    0.0000 C   0  0
    5.0115   -7.9582    0.0000 C   0  0
    5.7569   -6.6566    0.0000 O   0  0
    5.0024   -5.3602    0.0000 C   0  0
    3.5024   -5.3654    0.0000 C   0  0
    1.1143   -4.0030    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 F   0  0
    1.2954    5.2529    0.0000 C   0  0
    2.5925    6.0081    0.0000 O   0  0
    2.5879    7.5081    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6020    5.9998    0.0000 O   0  0
   -2.6023    7.4998    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -2.5981    2.9968    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  2  0
 21 22  1  0
 22 11  1  0
 22 23  2  0
 23  3  1  0
 23  8  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 24  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
29757

> <plate>
HYCPK24639

> <well>
M19

> <supplier_cmpd_name>
Pemigatinib

> <ctcr_id>
15069

> <supplier_cmpd_id>
HY-109099

> <smiles>
CCN1C(=O)N(Cc2c[nH]c3nc(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{INCB054828,HY-109099,Pemigatinib,Pemigatinib}

> <pdid>

> <targets>
{FGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
    5.2004    2.9984    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0  2  0  0  0
    6.4980    0.7475    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0  2  0  0  0
    7.7957   -1.5033    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    3.9000    0.7492    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9013    3.7490    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5950   -3.0008    0.0000 N   0  0
   -1.2949   -3.7490    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.7949   -1.5005    0.0000 S   0  0
   -7.7944   -3.0005    0.0000 O   0  0
   -6.4958   -2.2502    0.0000 O   0  0
   -9.0952   -0.7509    0.0000 N   0  0
  -10.3937   -1.5017    0.0000 C   0  0
  -11.6932   -0.7526    0.0000 C   0  0  2  0  0  0
  -12.9918   -1.5034    0.0000 C   0  0
  -11.6942    0.7474    0.0000 C   0  0
  -10.3957    1.4983    0.0000 C   0  0  2  0  0  0
  -10.3966    2.9983    0.0000 C   0  0
   -9.0961    0.7491    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 25 28  1  0
 28 15  1  0
 28 29  2  0
 29 12  1  0
 22 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 33  1  0
M  END
> <name>
CCI_2022

> <id>
29758

> <plate>
HYCPK24645

> <well>
F10

> <supplier_cmpd_name>
Tegatrabetan

> <ctcr_id>
15793

> <supplier_cmpd_id>
HY-109103

> <smiles>
C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c2ccc3C(=NO)c4ccc(cc4C(=NO)c3c2)S(=O)(=O)N5C[C@H](C)C[C@H](C)C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BC2059,HY-109103,Tegatrabetan,Tegatrabetan}

> <pdid>
PD127590

> <targets>
{²-catenin}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 45  0  0  0  0            999 V2000
   -6.1263  -33.4918    0.0000 C   0  0
   -6.5916  -32.0658    0.0000 C   0  0
   -5.5894  -30.9486    0.0000 C   0  0
   -6.0550  -29.5218    0.0000 C   0  0
   -5.0528  -28.4046    0.0000 C   0  0
   -5.5184  -26.9778    0.0000 C   0  0
   -4.5162  -25.8606    0.0000 C   0  0
   -4.9818  -24.4338    0.0000 C   0  0
   -3.9796  -23.3166    0.0000 C   0  0
   -4.4452  -21.8898    0.0000 C   0  0
   -3.4430  -20.7726    0.0000 C   0  0
   -3.9086  -19.3458    0.0000 C   0  0
   -2.9064  -18.2286    0.0000 C   0  0
   -3.3720  -16.8018    0.0000 C   0  0
   -2.3698  -15.6846    0.0000 C   0  0
   -2.8354  -14.2578    0.0000 C   0  0
   -1.8332  -13.1406    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -3.7665  -11.4042    0.0000 O   0  0
   -1.2966  -10.5966    0.0000 N   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7131    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 37  1  0
 42 43  2  0
 43 26  1  0
 43 33  1  0
M  END
> <name>
CCI_2022

> <id>
29759

> <plate>
HYCPK24637

> <well>
F4

> <supplier_cmpd_name>
Telratolimod

> <ctcr_id>
14678

> <supplier_cmpd_id>
HY-109104

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)NCCCCOn1c(CCCC)nc2c(N)nc3ccccc3c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MEDI9197,3M-052,HY-109104,Telratolimod,Telratolimod}

> <pdid>
PD102485

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.5969   -1.5008    0.0000 C   0  0
    1.2968   -2.2490    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 O   0  0
   14.2992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
29760

> <plate>
HYCPK24634

> <well>
N14

> <supplier_cmpd_name>
Tepilamide fumarate

> <ctcr_id>
14222

> <supplier_cmpd_id>
HY-109105

> <smiles>
CCN(CC)C(=O)COC(=O)\C=C\C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{XP-23829,HY-109105,"Tepilamide fumarate","Tepilamide fumarate"}

> <pdid>
PD076529

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 48  0  0  1  0            999 V2000
    8.5193   -1.7192    0.0000 C   0  0
    7.7907   -3.0304    0.0000 N   0  0
    8.5623   -4.3167    0.0000 C   0  0
    6.2901   -3.0560    0.0000 C   0  0  2  0  0  0
    5.5596   -4.3661    0.0000 C   0  0
    4.0598   -4.3886    0.0000 C   0  0
    3.2904   -3.1010    0.0000 C   0  0  2  0  0  0
    4.0208   -1.7908    0.0000 C   0  0
    5.5207   -1.7684    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0  2  0  0  0
    1.0340   -4.4110    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -1.3167    8.2533    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -6.5128    8.2353    0.0000 C   0  0
   -5.2060    5.9898    0.0000 N   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -3.8992    3.7443    0.0000 O   0  0
   17.5596   -0.3238    0.0000 C   0  0
   16.2606    0.4262    0.0000 C   0  0
   16.2606    1.9262    0.0000 C   0  0
   14.9615    2.6762    0.0000 C   0  0
   13.6625    1.9262    0.0000 C   0  0
   13.6625    0.4262    0.0000 C   0  0
   14.9616   -0.3238    0.0000 C   0  0
   12.3628    2.6766    0.0000 S   0  0
   12.3618    4.1766    0.0000 O   0  0
   11.0640    1.9262    0.0000 O   0  0
   11.0634    3.4260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
 20 21  1  0
 21 10  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 26  1  0
 33 34  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42 43  2  0
 42 44  2  0
 42 45  1  0
M  END
> <name>
CCI_2022

> <id>
29761

> <plate>
HYCPK24642

> <well>
C17

> <supplier_cmpd_name>
Valemetostat (tosylate)

> <ctcr_id>
15376

> <supplier_cmpd_id>
HY-109108A

> <smiles>
CN(C)[C@@H]1CC[C@H](CC1)[C@]2(C)Oc3c(C)c(cc(Cl)c3O2)C(=O)NCC4=C(C)C=C(C)NC4=O.Cc5ccc(cc5)S(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DS-3201 (tosylate)",HY-109108A,"Valemetostat (tosylate)","Valemetostat (tosylate)"}

> <pdid>
PD126291

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
    1.7304    1.0030    0.0000 C   0  0
    2.5958    1.5043    0.0000 C   0  0  2  0  0  0
    3.8963    0.7553    0.0000 N   0  0
    3.8990   -0.7455    0.0000 P   0  0
    5.1969    0.0063    0.0000 O   0  0
    5.1995   -1.4945    0.0000 O   0  0
    5.2022   -2.9953    0.0000 C   0  0
    6.5027   -3.7443    0.0000 C   0  0  1  0  0  0
    7.8522   -3.1190    0.0000 O   0  0
    8.8594   -4.2305    0.0000 C   0  0  2  0  0  0
    8.1135   -5.5319    0.0000 C   0  0
    6.6453   -5.2247    0.0000 C   0  0  2  0  0  0
    5.5278   -6.2253    0.0000 O   0  0
   10.3514   -4.0689    0.0000 N   0  0
   10.8483   -2.6518    0.0000 C   0  0
   12.3232   -2.3785    0.0000 C   0  0
   12.8240   -0.9646    0.0000 F   0  0
   13.2973   -3.5192    0.0000 C   0  0
   14.7722   -3.2460    0.0000 O   0  0
   12.7965   -4.9331    0.0000 N   0  0
   11.3216   -5.2064    0.0000 C   0  0
   10.8204   -6.6202    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5931    3.0051    0.0000 C   0  0
    3.8911    3.7570    0.0000 O   0  0
    1.2926    3.7541    0.0000 O   0  0
    1.2899    5.2549    0.0000 C   0  0
   -0.0106    6.0039    0.0000 C   0  0
   -0.0154    7.5039    0.0000 C   0  0
   -1.3168    8.2498    0.0000 C   0  0
   -2.6135    7.4957    0.0000 C   0  0
   -2.6088    5.9957    0.0000 C   0  0
   -1.3074    5.2498    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  6
 10 14  1  1
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 24  1  0
 33 28  1  0
  2 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END
> <name>
CCI_2022

> <id>
29762

> <plate>
HYCPK24640

> <well>
B3

> <supplier_cmpd_name>
Fosifloxuridine nafalbenamide

> <ctcr_id>
15120

> <supplier_cmpd_id>
HY-109115

> <smiles>
C[C@H](NP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O)Oc3cccc4ccccc34)C(=O)OCc5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NUC-3373,HY-109115,"Fosifloxuridine nafalbenamide","Fosifloxuridine nafalbenamide"}

> <pdid>
PD122151

> <targets>
{Thymidylate Synthase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0020    3.0008    0.0000 N   0  0
   -1.3030    3.7490    0.0000 C   0  0
   -2.6020    2.9972    0.0000 C   0  0
   -3.9034    3.7432    0.0000 C   0  0
   -5.2002    2.9892    0.0000 C   0  0
   -5.1955    1.4892    0.0000 C   0  0
   -3.8942    0.7432    0.0000 C   0  0
   -2.5975    1.4972    0.0000 C   0  0
   -6.4929    0.7348    0.0000 C   0  0
   -7.7955    1.4787    0.0000 C   0  0
   -9.0911    0.7227    0.0000 C   0  0
   -9.0841   -0.7773    0.0000 C   0  0
   -7.7816   -1.5212    0.0000 C   0  0
   -6.4860   -0.7652    0.0000 C   0  0
  -10.3788   -1.5364    0.0000 N   0  0
  -10.3696   -3.0364    0.0000 C   0  0
  -11.6826   -0.7948    0.0000 C   0  0
    1.2969    3.7525    0.0000 C   0  0
    1.2949    5.2525    0.0000 O   0  0
    2.5979    3.0043    0.0000 C   0  0
    3.8973    3.7538    0.0000 C   0  0
    5.1961    3.0033    0.0000 C   0  0
    5.1955    1.5033    0.0000 C   0  0
    3.8962    0.7537    0.0000 C   0  0
    2.5975    1.5042    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 13 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
29763

> <plate>
HYCPK24641

> <well>
L15

> <supplier_cmpd_name>
Fexaramine

> <ctcr_id>
11728

> <supplier_cmpd_id>
HY-10912

> <smiles>
COC(=O)/C=C/c1cc(ccc1)N(Cc1ccc(cc1)c1ccc(cc1)N(C)C)C(=O)C1CCCCC1

> <pd_targets>
{NR1H4}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholeste
rol"}

> <broad_targets>
{NR1H4}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{Fexaramine,574013-66-4,574013664,UNII-WTG9GFA65U,UNIIWTG9GFA65U,WTG9GFA65U,CHEMBL192966,CHEBI:80003,FEX,C32H36N2O3,GTPL2744,"Fexaramine, >=98 (HPLC)",SCHEMBL17083218,AOB5017,HMS3413H09,HMS3677H09,BCP
15784,EX-A2246,EXA2246,3671AH,BDBM50167161,MFCD09971007,ZINC13831232,AKOS02445,T2015}

> <pdid>
PD007878

> <targets>
{FXR,Autophagy}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5326713}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    6.2966   -4.8284    0.0000 N   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  2  0  0  0
   -4.1415    2.4624    0.0000 C   0  0
   -5.2042    3.5210    0.0000 C   0  0  2  0  0  0
   -5.2070    5.0210    0.0000 F   0  0
   -6.2628    2.4584    0.0000 C   0  0
   -6.4991    0.7403    0.0000 C   0  0
   -6.4965   -0.7597    0.0000 N   0  0
   -7.7942   -1.5119    0.0000 C   0  0
   -9.0946   -0.7642    0.0000 C   0  0
   -9.0972    0.7358    0.0000 C   0  0
   -7.7995    1.4881    0.0000 C   0  0
   -7.8021    2.9881    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 15  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 12 27  1  0
 27 28  2  0
 28  9  1  0
M  END
> <name>
CCI_2022

> <id>
29764

> <plate>
HYCPK24634

> <well>
C21

> <supplier_cmpd_name>
Reldesemtiv

> <ctcr_id>
14084

> <supplier_cmpd_id>
HY-109121

> <smiles>
NC(=O)c1ccn(c1)c2cnc(NC[C@@]3(C[C@H](F)C3)c4ncccc4F)nc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CK-2127107,HY-109121,Reldesemtiv,Reldesemtiv}

> <pdid>
PD121988

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8929   -3.7562    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3334   -2.2311    0.0000 C   0  0
    0.0332   -2.9790    0.0000 C   0  0
    0.0308   -4.4790    0.0000 N   0  0
    1.3287   -5.2311    0.0000 C   0  0
    2.6289   -4.4831    0.0000 C   0  0
   -1.2686   -5.2300    0.0000 C   0  0
   -2.5677   -4.4803    0.0000 O   0  0
   -1.2688   -6.7309    0.0000 C   0  0
    0.0316   -7.4785    0.0000 C   0  0
    0.0345   -8.9785    0.0000 C   0  0
   -1.2632   -9.7310    0.0000 C   0  0
   -2.5636   -8.9834    0.0000 N   0  0
   -2.5664   -7.4834    0.0000 C   0  0
   -3.8675   -6.7355    0.0000 C   0  0
   -3.8729   -5.2354    0.0000 C   0  0
   -5.1745   -4.4900    0.0000 C   0  0
   -6.4709   -5.2445    0.0000 N   0  0
   -6.4657   -6.7445    0.0000 C   0  0
   -5.1641   -7.4899    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
29765

> <plate>
HYCPK24633

> <well>
H20

> <supplier_cmpd_name>
Soticlestat

> <ctcr_id>
13966

> <supplier_cmpd_id>
HY-109123

> <smiles>
OC1(Cc2ccccc2)CCN(CC1)C(=O)c3cccnc3c4ccncc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TAK-935,OV935,HY-109123,Soticlestat,Soticlestat}

> <pdid>
PD154879

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    6.1146   -6.9146    0.0000 C   0  0
    5.5045   -5.5443    0.0000 N   0  0
    4.0373   -5.2325    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.2508   -3.1306    0.0000 C   0  0
    6.2545   -4.2453    0.0000 N   0  0
    5.5541   -1.6634    0.0000 C   0  0
    6.9777   -1.1909    0.0000 F   0  0
    4.4333   -0.6664    0.0000 F   0  0
    2.5997   -3.0012    0.0000 S   0  0
    1.3009   -3.7516    0.0000 O   0  0
    2.6000   -4.5012    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0  1  0  0  0
    3.8976   -0.7500    0.0000 C   0  0
    2.5986   -0.0004    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 O   0  0
   -5.3382    2.9741    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  1
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
M  END
> <name>
CCI_2022

> <id>
29766

> <plate>
HYCPK24642

> <well>
L19

> <supplier_cmpd_name>
Danicamtiv

> <ctcr_id>
15461

> <supplier_cmpd_id>
HY-109128

> <smiles>
Cn1cc(c(n1)C(F)F)S(=O)(=O)[C@@](C)(F)C2CCN(CC2)C(=O)Nc3ccon3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MYK-491,HY-109128,Danicamtiv,Danicamtiv}

> <pdid>
PD156853

> <targets>
{Myosin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8964    0.7545    0.0000 C   0  0
    5.2216    0.0237    0.0000 C   0  0
    5.2178    1.5237    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
 21 15  1  0
M  END
> <name>
CCI_2022

> <id>
29767

> <plate>
HYCPK24637

> <well>
L5

> <supplier_cmpd_name>
Selgantolimod

> <ctcr_id>
14743

> <supplier_cmpd_id>
HY-109137

> <smiles>
CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GS-9688,HY-109137,Selgantolimod,Selgantolimod}

> <pdid>
PD131949

> <targets>
{HBV,Toll-like Receptor (TLR)}

> <classes>
{Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
M  END
> <name>
CCI_2022

> <id>
29768

> <plate>
HYCPK24639

> <well>
D13

> <supplier_cmpd_name>
Taminadenant

> <ctcr_id>
14976

> <supplier_cmpd_id>
HY-109139

> <smiles>
Nc1nc(nc(c1Br)n2cccn2)n3cccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-109139,Taminadenant,Taminadenant}

> <pdid>
PD096207

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
   12.3389   -3.3164    0.0000 Cl  0  0
    9.8381   -2.5592    0.0000 N   0  0
    8.3466   -2.7190    0.0000 C   0  0
    7.7381   -4.0910    0.0000 C   0  0
    8.6219   -5.3030    0.0000 O   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0  1  0  0  0
    6.1106   -6.9172    0.0000 C   0  0
    7.6026   -7.0718    0.0000 O   0  0
    5.2311   -8.1322    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
  8 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
29769

> <plate>
HYCPK24642

> <well>
L14

> <supplier_cmpd_name>
Danegaptide Hydrochloride

> <ctcr_id>
15457

> <supplier_cmpd_id>
HY-10913A

> <smiles>
Cl.NCC(=O)N1C[C@@H](C[C@H]1C(=O)O)NC(=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GAP-134 (Hydrochloride)","ZP 1609 Hydrochloride",HY-10913A,"Danegaptide Hydrochloride","Danegaptide Hydrochloride"}

> <pdid>
PD058923

> <targets>
{Gap Junction Protein}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   10.0247   -0.6003    0.0000 C   0  0
    8.5471   -0.3417    0.0000 C   0  0
    8.0323    1.0672    0.0000 C   0  0
    6.5547    1.3257    0.0000 C   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 N   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 N   0  0
    5.1442   -2.3838    0.0000 C   0  0
    5.6565   -3.7945    0.0000 N   0  0
    4.6916   -4.9441    0.0000 C   0  0
    5.2038   -6.3548    0.0000 C   0  0
    4.2392   -7.5034    0.0000 N   0  0
    6.3411   -5.4789    0.0000 C   0  0
    7.2007   -6.7081    0.0000 O   0  0
    5.9714   -7.5677    0.0000 C   0  0
    6.1069   -1.2335    0.0000 C   0  0
    7.5844   -1.4920    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 S   0  0
   -2.7306    0.4879    0.0000 O   0  0
   -1.0834    2.5536    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  9 17  1  0
 17  5  1  0
 17 18  2  0
 18  2  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 19  1  0
M  END
> <name>
CCI_2022

> <id>
29770

> <plate>
HYCPK24635

> <well>
B4

> <supplier_cmpd_name>
Ziresovir

> <ctcr_id>
14281

> <supplier_cmpd_id>
HY-109142

> <smiles>
Cc1ccc2nc(nc(NCC3(N)COC3)c2c1)N4CCS(=O)(=O)c5ccccc5C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AK0529,RO-0529,HY-109142,Ziresovir,Ziresovir}

> <pdid>
PD122061

> <targets>
{RSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    4.2146   -6.5095    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
   -2.9905   -4.0968    0.0000 C   0  0
   -4.5071   -5.0440    0.0000 C   0  0  1  0  0  0
   -6.0328   -4.4265    0.0000 C   0  0
   -4.6906   -4.4057    0.0000 C   0  0
   -3.4473   -5.1565    0.0000 C   0  0  1  0  0  0
   -2.0352   -4.3176    0.0000 C   0  0
   -3.9409   -6.4328    0.0000 N   0  0
   -3.9427   -7.9222    0.0000 C   0  0
   -5.2425   -8.6725    0.0000 C   0  0
   -5.2436  -10.1733    0.0000 C   0  0
   -5.2447  -11.6733    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 16  1  0
 21 23  1  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  3  0
 14 28  2  0
 28  6  1  0
  4 29  2  0
 29 30  1  0
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
29771

> <plate>
HYCPK24645

> <well>
E8

> <supplier_cmpd_name>
Izencitinib

> <ctcr_id>
15792

> <supplier_cmpd_id>
HY-109148

> <smiles>
Cc1cc(Nc2cc3ncccc3c(N[C@@H]4C[C@H]5CC[C@@H](C4)N5CCC#N)n2)n[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TD-1473,JNJ-8398,HY-109148,Izencitinib,Izencitinib}

> <pdid>
PD055128

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    7.6027   -7.0718    0.0000 C   0  0
    6.1106   -6.9172    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 O   0  0
    4.0312   -5.2378    0.0000 C   0  0
    2.9105   -6.2349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 13  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  6 22  1  0
 22  3  2  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
29772

> <plate>
HYCPK24634

> <well>
K9

> <supplier_cmpd_name>
Ralmitaront

> <ctcr_id>
14192

> <supplier_cmpd_id>
HY-109157

> <smiles>
CCc1[nH]nc(C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RO6889450,HY-109157,Ralmitaront,Ralmitaront}

> <pdid>
PD156856

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   12.6554   -0.1068    0.0000 Cl  0  0
    6.8175   -3.9666    0.0000 C   0  0
    7.9382   -2.9695    0.0000 C   0  0
    9.4054   -3.2814    0.0000 N   0  0
   10.1554   -1.9824    0.0000 N   0  0
    9.1517   -0.8676    0.0000 C   0  0
    9.4548    0.6014    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
29773

> <plate>
HYCPK24634

> <well>
E21

> <supplier_cmpd_name>
Acoramidis (hydrochloride)

> <ctcr_id>
14111

> <supplier_cmpd_id>
HY-109165A

> <smiles>
Cl.Cc1n[nH]c(C)c1CCCOc2cc(ccc2F)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AG10 (hydrochloride)",HY-109165A,"Acoramidis (hydrochloride)","Acoramidis (hydrochloride)"}

> <pdid>
PD156859

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 C   0  0
    2.5986   -3.0053    0.0000 O   0  0
    1.2961   -5.2539    0.0000 O   0  0
    2.5936   -6.0066    0.0000 Na  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -4.0333   -5.2315    0.0000 O   0  0
   -5.4993   -5.5453    0.0000 C   0  0
   -6.2472   -6.8455    0.0000 C   0  0
   -7.7472   -6.8479    0.0000 C   0  0
   -8.4993   -5.5500    0.0000 C   0  0
   -7.7513   -4.2498    0.0000 C   0  0
   -6.2513   -4.2474    0.0000 C   0  0
   -5.2501   -3.1315    0.0000 C   0  0
   -5.5558   -1.6630    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 O   0  0
    7.7985   -1.4844    0.0000 C   0  0
    6.4969   -0.7388    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 13 18  2  0
 18  4  1  0
 18  9  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  2  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
29774

> <plate>
HYCPK24644

> <well>
I21

> <supplier_cmpd_name>
Posenacaftor (sodium)

> <ctcr_id>
15688

> <supplier_cmpd_id>
HY-109187A

> <smiles>
C[C@@H](Oc1ccc(C)c2nc(cc(C(=O)O[Na])c12)c3oc4ccccc4c3C)C5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PTI-801 (sodium)",HY-109187A,"Posenacaftor (sodium)","Posenacaftor (sodium)"}

> <pdid>
PD156862

> <targets>
{CFTR}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 C   0  0
    2.5986   -3.0053    0.0000 O   0  0
    1.2961   -5.2539    0.0000 O   0  0
    2.5936   -6.0066    0.0000 Na  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -4.0333   -5.2315    0.0000 O   0  0
   -5.4993   -5.5453    0.0000 C   0  0
   -6.2472   -6.8455    0.0000 C   0  0
   -7.7472   -6.8479    0.0000 C   0  0
   -8.4993   -5.5500    0.0000 C   0  0
   -7.7513   -4.2498    0.0000 C   0  0
   -6.2513   -4.2474    0.0000 C   0  0
   -5.2501   -3.1315    0.0000 C   0  0
   -5.5558   -1.6630    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 O   0  0
    7.7985   -1.4844    0.0000 C   0  0
    6.4969   -0.7388    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 13 18  2  0
 18  4  1  0
 18  9  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  2  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
29775

> <plate>
HYCPK24644

> <well>
I13

> <supplier_cmpd_name>
(R)-Posenacaftor (sodium)

> <ctcr_id>
15685

> <supplier_cmpd_id>
HY-109187B

> <smiles>
C[C@H](Oc1ccc(C)c2nc(cc(C(=O)O[Na])c12)c3oc4ccccc4c3C)C5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(R)-PTI-801 (sodium)",HY-109187B,"(R)-Posenacaftor (sodium)","(R)-Posenacaftor (sodium)"}

> <pdid>
PD156862

> <targets>
{CFTR}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.4481   -0.0574    0.0000 C   0  0
   -5.9346    0.1432    0.0000 C   0  0
   -6.8516   -1.0439    0.0000 C   0  0
   -6.2821   -2.4315    0.0000 N   0  0
   -4.7955   -2.6322    0.0000 C   0  0
   -7.1971   -3.6212    0.0000 C   0  0
   -8.6840   -3.4231    0.0000 O   0  0
   -6.6253   -5.0088    0.0000 C   0  0
   -7.5399   -6.1977    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 C   0  0
    2.8629   -6.1484    0.0000 C   0  0
    3.9505   -7.1827    0.0000 O   0  0
    5.3902   -6.7589    0.0000 C   0  0
    6.4787   -7.7910    0.0000 C   0  0
    7.9168   -7.3644    0.0000 C   0  0
    8.2664   -5.9057    0.0000 C   0  0
    7.1780   -4.8736    0.0000 C   0  0
    5.7399   -5.3001    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 24 32  1  0
 32 33  2  0
 33 21  1  0
 20 34  1  0
 34  2  1  0
 34  6  2  0
M  END
> <name>
CCI_2022

> <id>
29776

> <plate>
HYCPK24639

> <well>
C7

> <supplier_cmpd_name>
Tolebrutinib

> <ctcr_id>
14971

> <supplier_cmpd_id>
HY-109192

> <smiles>
Nc1nccc2N([C@@H]3CCCN(C3)C(=O)C=C)C(=O)N(c4ccc(Oc5ccccc5)cc4)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SAR442168,PRN2246,HY-109192,Tolebrutinib,Tolebrutinib}

> <pdid>
PD126953

> <targets>
{Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    4.0497   -4.4250    0.0000 O   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 S   0  0
   -7.7978    2.9922    0.0000 O   0  0
   -6.4976    2.2446    0.0000 O   0  0
   -6.5036    5.2455    0.0000 C   0  0
   -7.8043    5.9926    0.0000 C   0  0
   -9.1017    5.2397    0.0000 Cl  0  0
   -7.8076    7.4926    0.0000 C   0  0
   -6.5103    8.2454    0.0000 C   0  0
   -5.2096    7.4983    0.0000 C   0  0
   -5.2062    5.9983    0.0000 C   0  0
   -3.9055    5.2512    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  2  0
 29  6  1  0
 29 30  1  0
 30  4  2  0
M  END
> <name>
CCI_2022

> <id>
29777

> <plate>
HYCPK24646

> <well>
A4

> <supplier_cmpd_name>
Vonafexor

> <ctcr_id>
15878

> <supplier_cmpd_id>
HY-109197

> <smiles>
OC(=O)c1oc2ccc(N3CCN(CC3)S(=O)(=O)c4c(Cl)cccc4Cl)c(Cl)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EYP001,HY-109197,Vonafexor,Vonafexor}

> <pdid>
PD156865

> <targets>
{FXR,HBV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
  -12.5995   -4.6213    0.0000 C   0  0
  -11.5094   -3.5909    0.0000 N   0  0
  -10.0720   -4.0197    0.0000 C   0  0
   -8.9820   -2.9893    0.0000 C   0  0
   -9.3292   -1.5300    0.0000 C   0  0
  -10.7667   -1.1013    0.0000 C   0  0
  -11.8568   -2.1317    0.0000 C   0  0
   -8.2402   -0.4974    0.0000 C   0  0
   -8.5899    0.9613    0.0000 C   0  0
   -7.5015    1.9935    0.0000 C   0  0
   -6.0634    1.5669    0.0000 C   0  0
   -5.7137    0.1083    0.0000 C   0  0
   -6.8021   -0.9240    0.0000 C   0  0
   -6.4493   -2.3828    0.0000 C   0  0
   -5.0098   -2.8075    0.0000 C   0  0
   -3.9232   -1.7735    0.0000 C   0  0
   -5.3618   -1.3494    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0551   -4.4171    0.0000 F   0  0
    1.8074   -5.7196    0.0000 F   0  0
   -1.0684   -8.0282    0.0000 N   0  0
   -2.1516   -9.0659    0.0000 C   0  0
   -1.7946  -10.5228    0.0000 C   0  0
   -0.3543  -10.9421    0.0000 O   0  0
    0.7289   -9.9045    0.0000 C   0  0
    0.3718   -8.4476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 33 28  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 21 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
M  END
> <name>
CCI_2022

> <id>
29778

> <plate>
HYCPK24643

> <well>
F16

> <supplier_cmpd_name>
Zandelisib

> <ctcr_id>
15531

> <supplier_cmpd_id>
HY-109198

> <smiles>
CN1CCC(CC1)c2ccccc2CC(C)(C)Nc3nc(nc(n3)n4c(nc5ccccc45)C(F)F)N6CCOCC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ME-401,PWT-143,HY-109198,Zandelisib,Zandelisib}

> <pdid>
PD126940

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 C   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1076    5.2156    0.0000 C   0  0
  -10.4092    5.9611    0.0000 C   0  0
  -10.4145    7.4611    0.0000 C   0  0
   -9.1180    8.2156    0.0000 C   0  0
   -7.8164    7.4702    0.0000 C   0  0
  -11.7153    8.2097    0.0000 N   0  0
  -11.7184    9.7105    0.0000 C   0  0
  -13.0174   10.4605    0.0000 C   0  0
  -13.0175   11.9605    0.0000 C   0  0
  -11.7185   12.7106    0.0000 C   0  0
  -10.4194   11.9606    0.0000 C   0  0
   -9.1204   12.7107    0.0000 F   0  0
  -10.4194   10.4606    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
  9 27  1  0
 27 28  2  0
 28  6  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
M  END
> <name>
CCI_2022

> <id>
29779

> <plate>
HYCPK24639

> <well>
F13

> <supplier_cmpd_name>
Camicinal

> <ctcr_id>
14994

> <supplier_cmpd_id>
HY-10922

> <smiles>
C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc4cccc(F)c4)cc2)CCN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK962040,HY-10922,Camicinal,Camicinal}

> <pdid>
PD049111

> <targets>
{Motilin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 N   0  0
    1.2804    9.7540    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9148   -9.7490    0.0000 N   0  0
   -5.2149  -10.4971    0.0000 C   0  0
   -2.6171  -10.5012    0.0000 C   0  0
   -3.8978    3.7504    0.0000 N   0  0
   -3.8025    5.2546    0.0000 C   0  0
   -4.9037    6.2731    0.0000 C   0  0
   -6.3866    6.0472    0.0000 C   0  0
   -7.1345    4.7470    0.0000 N   0  0
   -8.6305    4.8567    0.0000 C   0  0
   -6.5843    3.3515    0.0000 C   0  0
   -5.1502    2.9117    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 30  1  0
M  END
> <name>
CCI_2022

> <id>
29780

> <plate>
HYCPK24642

> <well>
C11

> <supplier_cmpd_name>
UNC0321

> <ctcr_id>
15374

> <supplier_cmpd_id>
HY-10930

> <smiles>
COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCOCCN(C)C)N4CCCN(C)CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10930,UNC0321,UNC0321}

> <pdid>
PD003341

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
M  END
> <name>
CCI_2022

> <id>
29781

> <plate>
HYCPK24641

> <well>
M7

> <supplier_cmpd_name>
CX516

> <ctcr_id>
12575

> <supplier_cmpd_id>
HY-10933

> <smiles>
O=C(N1CCCCC1)c1cc2nccnc2cc1

> <pd_targets>
{GRIA3,GRIA4,GRIA2,GRIA1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","AMPA receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","Metabolism of proteins","Transmission across Chemical Synapses","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal transmission","Asparag
ine N-linked glycosylation","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Activation of NMDA receptors and postsynaptic events","Transport to the Golgi and subsequent mod
ification","Trafficking of AMPA receptors","Post NMDA receptor activation events","ER to Golgi Anterograde Transport","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Cargo c
oncentration in the ER"}

> <broad_targets>
{GRIA1,GRIA2,GRIA3,GRIA4}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{Ampalex,154235-83-3,154235833,piperidin-1-yl(quinoxalin-6-yl)methanone,piperidin1yl(quinoxalin6yl)methanone,CX-516,CX516,1-(quinoxalin-6-ylcarbonyl)piperidine,1(quinoxalin6ylcarbonyl)piperidine,"BDP 
12",BDP-12,BDP12,"CX 516",UNII-Z5QU38B4V9,UNIIZ5QU38B4V9,ABT-224,ABT224,6-(piperidine-1-carbonyl)quinoxaline,6(piperidine1carbonyl)quinoxaline,1-piperidyl(quinoxalin-6-yl)methanone,1piperidyl(quinoxal
in6yl)methanone,CHEMBL13680,T1884}

> <pdid>
PD017479

> <targets>
{AMPA,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{148184}

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 O   0  0
    1.2990   -0.7500    0.0000 S   0  0
    2.5801    0.0303    0.0000 O   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
29782

> <plate>
HYCPK24641

> <well>
E8

> <supplier_cmpd_name>
S 18986

> <ctcr_id>
15294

> <supplier_cmpd_id>
HY-10936

> <smiles>
O=S1(=O)N[C@H]2CCCN2c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10936,"S 18986","S 18986"}

> <pdid>
PD016581

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
M  END
> <name>
CCI_2022

> <id>
29783

> <plate>
HYCPK24641

> <well>
I6

> <supplier_cmpd_name>
Farampator

> <ctcr_id>
12581

> <supplier_cmpd_id>
HY-10937

> <smiles>
O=C(N1CCCCC1)c1cc2nonc2cc1

> <pd_targets>
{GRIA3,GRIA4,GRIA1,GRIA2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","AMPA receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"ionotropic glutamate receptor agonist"}

> <synonyms>
{Farampator,211735-76-1,211735761,CX691,Org-24448,Org24448,"Org 24448",CX-691;Org24448,CX691;Org24448,"CX 691",CX-691,1-(Benzofurazan-5-ylcarbonyl)piperidine,1(Benzofurazan5ylcarbonyl)piperidine,UNII-
7X6P5N8K2L,UNII7X6P5N8K2L,7X6P5N8K2L,"1-(2,1,3-Benzoxadiazol-5-ylcarbonyl)piperidine","1(2,1,3Benzoxadiazol5ylcarbonyl)piperidine",2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)meth,3benzoxadiazol5yl(piperi
din1yl)meth,T3957}

> <pdid>
PD057687

> <targets>
{AMPA,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4118151}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.1978   -4.5012    0.0000 N   0  0
    5.1983   -3.0012    0.0000 S   0  0
    6.4978   -2.2520    0.0000 O   0  0
    6.4970   -3.7518    0.0000 O   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
29784

> <plate>
HYCPK24641

> <well>
H14

> <supplier_cmpd_name>
Pifithrin-¼

> <ctcr_id>
2651

> <supplier_cmpd_id>
HY-10940

> <smiles>
N[S](=O)(=O)C#Cc1ccccc1

> <pd_targets>
{RORC,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear
 hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","RUNX3 Regulates Immune 
Response and Cell Migration","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{HSPA1A,TP53}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{Pifithrinmu,64984-31-2,64984312,2-Phenylethynesulfonamide,2Phenylethynesulfonamide,Pifithrin-|I,Pifithrin|I,2-phenylacetylenesulfonamide,2phenylacetylenesulfonamide,Pifithrin-micro,Pifithrinmicro,phe
nylethynesulfonamide,NSC303580,"Phenylethynsulfonic Acid Amide","NSC 303580",2-phenylethyne-1-sulfonamide,2phenylethyne1sulfonamide,PFTmu;2-Phenylethynesulfonamide,PFTmu;2Phenylethynesulfonamide,T6210
,P0122,S2930,Pifithrin-¼,pifithrin-mu,Pifithrin-?,Pifithrin-mu}

> <pdid>
PD002601

> <targets>
{p53,Autophagy,HSP,MDM-2/p53}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{327653}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.7932   -8.3203    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.5964    3.0005    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8888    5.2533    0.0000 O   0  0
    2.5868    5.9998    0.0000 C   0  0
    2.5813    7.5006    0.0000 C   0  0
    1.2793    8.2471    0.0000 N   0  0
    1.1339    9.7273    0.0000 C   0  0
   -0.3348   10.0317    0.0000 C   0  0
   -1.0782    8.7289    0.0000 C   0  0
   -0.0689    7.6193    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4924    3.7566    0.0000 Cl  0  0
    5.1969    1.5046    0.0000 C   0  0
    3.8990    0.7525    0.0000 C   0  0
    3.9015   -0.7475    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15  6  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 18 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 16  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29785

> <plate>
HYCPK24638

> <well>
J15

> <supplier_cmpd_name>
VER-82576

> <ctcr_id>
13444

> <supplier_cmpd_id>
HY-10942

> <smiles>
CCNC(=O)c1cc2c(nc(N)nc2s1)c1cc(OCCN2CCCC2)c(Cl)cc1Cl

> <pd_targets>
{HSP90AB1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","The role of GTSE1 in G2/M progression after G2 checkpoint"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VPBEP80,NVP-BEP800,NVPBEP800,847559-80-2,847559802,VER-82576,VER82576,cc-403,cc403,C21H23Cl2N5O2S,CHEMBL563327,SCHEMBL13110164,BDBM33237,"thieno(2,3-d)pyrimidine, 34d","thieno(2,3d)pyrimidine, 34d",D
TXSID60649095,BCPP000144,HMS3741A03,BCP02414,EX-A2115,EXA2115,ABP000951,s1498,ZINC36966109,NVP-BEP800/VER-82576,NVPBEP800/VER82576,AKOS026750358,T2114}

> <pdid>
PD005732

> <targets>
{HSP90¦Â,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{25210273}

$$$$
CCI_2022
  SciTegic11012413012D

 32 32  0  0  0  0            999 V2000
    3.9051    0.7424    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 I   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4988    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5109    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 I   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 22 31  2  0
 31 10  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
29786

> <plate>
HYCPK24635

> <well>
I11

> <supplier_cmpd_name>
Ioxilan

> <ctcr_id>
14354

> <supplier_cmpd_id>
HY-109513

> <smiles>
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-109513,Ioxilan,Ioxilan}

> <pdid>
PD000854

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
   -5.1639   -7.1162    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0  2  0  0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    2.8553   -0.3195    0.0000 C   0  0
    3.4005   -2.8824    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0  1  0  0  0
    0.7063   -8.3618    0.0000 C   0  0
    1.7091   -7.2452    0.0000 N   0  0
    1.2410   -5.8201    0.0000 C   0  0
    2.2411   -4.7021    0.0000 C   0  0
    3.7093   -5.0092    0.0000 O   0  0
    4.1775   -6.4342    0.0000 C   0  0
    3.1774   -7.5522    0.0000 C   0  0  1  0  0  0
    3.6456   -8.9773    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 18 27  1  0
 27 28  2  0
 28  8  1  0
 28 13  1  0
  4 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  1
 29 38  1  0
 38 39  1  0
 39  2  1  0
M  END
> <name>
CCI_2022

> <id>
29787

> <plate>
HYCPK24640

> <well>
N8

> <supplier_cmpd_name>
ASTX660

> <ctcr_id>
15241

> <supplier_cmpd_id>
HY-109565

> <smiles>
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN5CCOC[C@H]5C)CN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-109565,ASTX660,ASTX660}

> <pdid>
PD102479

> <targets>
{IAP}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
   15.5999   -1.5000    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   14.3010   -0.7502    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.8989   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1991    0.0004    0.0000 O   0  0
   16.8999    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <name>
CCI_2022

> <id>
29788

> <plate>
HYCPK24635

> <well>
I9

> <supplier_cmpd_name>
Gemcabene

> <ctcr_id>
14367

> <supplier_cmpd_id>
HY-109567

> <smiles>
CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PD-72953,HY-109567,Gemcabene,Gemcabene}

> <pdid>
PD008648

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2494    0.0000 C   0  0
   -5.1997    2.9971    0.0000 C   0  0
   -5.2025    4.4969    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 17  2  1  0
M  END
> <name>
CCI_2022

> <id>
29789

> <plate>
HYCPK24646

> <well>
F3

> <supplier_cmpd_name>
HZ-1157

> <ctcr_id>
13529

> <supplier_cmpd_id>
HY-109571

> <smiles>
Nc1nc(N)c2c(OC(C)(C)C)cccc2n1

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Z115,1009734-33-1,1009734331,HZ-1157,HZ1157,"5-tert-butoxyquinazoline-2,4-diaMine","5tertbutoxyquinazoline2,4diaMine","5-(tert-Butoxy)quinazoline-2,4-diamine","5(tertButoxy)quinazoline2,4diamine",CHE
MBL2042321,"2,4-Quinazolinediamine, 5-(1,1-dimethylethoxy)-","2,4Quinazolinediamine, 5(1,1dimethylethoxy)","5-((2-methylpropan-2-yl)oxy)quinazoline-2,4-diamine","5((2methylpropan2yl)oxy)quinazoline2,4
diamine",5-(1,5(1,"1-Dimethylethoxy)- 2","1Dimethylethoxy) 2",4,T4197}

> <pdid>
PD064204

> <targets>
{HCV NS3/4A protease,HCV Protease}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24778294}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    1.1812   -9.7838    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7553   -9.1697    0.0000 Br  0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  8  1  0
 18 12  1  0
  6 19  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
29790

> <plate>
HYCPK24644

> <well>
H13

> <supplier_cmpd_name>
Raf inhibitor 2

> <ctcr_id>
16187

> <supplier_cmpd_id>
HY-109574

> <smiles>
Oc1c(Br)cc(\C=C\2/C(=O)Nc3ccc(Cl)cc23)cc1Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-109574,"Raf inhibitor 2","Raf inhibitor 2"}

> <pdid>
PD002729

> <targets>
{Raf}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.2645  -10.9015    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    5.5446   -9.5854    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0452   -7.0225    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 12  1  0
M  END
> <name>
CCI_2022

> <id>
29791

> <plate>
HYCPK24636

> <well>
M15

> <supplier_cmpd_name>
NITD-349

> <ctcr_id>
14577

> <supplier_cmpd_id>
HY-109588

> <smiles>
CC1(C)CCC(CC1)NC(=O)c2cc3c(F)cc(F)cc3[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-109588,NITD-349,NITD-349}

> <pdid>
PD102474

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
   14.6156   -0.2973    0.0000 C   0  0
   13.1384   -0.0369    0.0000 C   0  0
   12.6257    1.3728    0.0000 C   0  0
   14.1027    1.1121    0.0000 C   0  0
   12.1730   -1.1860    0.0000 N   0  0
   10.6949   -0.9254    0.0000 C   0  0  2  0  0  0
    9.7284   -2.0725    0.0000 C   0  0
    8.2517   -1.8091    0.0000 C   0  0
    7.7454   -0.3953    0.0000 C   0  0  1  0  0  0
    8.7081    0.7486    0.0000 C   0  0  2  0  0  0
    8.1930    2.1583    0.0000 N   0  0
    6.7148    2.4180    0.0000 C   0  0
    6.0728    1.6514    0.0000 C   0  0
    6.2000    3.8269    0.0000 O   0  0
   10.1847    0.4851    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5523   -4.4208    0.0000 C   0  0
   -4.0523   -4.4218    0.0000 C   0  0
   -1.8019   -5.7196    0.0000 C   0  0
   -3.3017   -5.7202    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    5.5608   -2.8298    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15  6  1  0
  9 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 21  1  0
 29 25  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 19 34  1  0
 34 16  1  0
 34 35  2  0
M  END
> <name>
CCI_2022

> <id>
29792

> <plate>
HYCPK24637

> <well>
J15

> <supplier_cmpd_name>
BMS-813160

> <ctcr_id>
13583

> <supplier_cmpd_id>
HY-109593

> <smiles>
CC(C)(C)N[C@@H]1CC[C@@H]([C@H](NC(C)=O)C1)N4CC[C@H](Nc2ncnc3cc(nn23)C(C)(C)C)C4=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{MS81316,BMS-813160,BMS813160,1286279-29-5,1286279295,"BMS 813160",UNII-83U7957287,UNII83U7957287,83U7957287,SCHEMBL1554224,CHEMBL4594419,"BMS 813160 - Bio-X","BMS 813160  BioX",EX-A2604,EXA2604,AC-31
373,AC31373,HY-109593,HY109593,CS-0033469,CS0033469,T4584}

> <pdid>
PD099048

> <targets>
{CCR2,CCR5,CCR}

> <classes>
{Microbiology&virology,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{51039119}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -6.4667   -5.2605    0.0000 N   0  0
   -7.7607   -6.0192    0.0000 C   0  0
   -7.7507   -7.5192    0.0000 C   0  0
   -6.4467   -8.2605    0.0000 O   0  0
   -5.1527   -7.5019    0.0000 C   0  0
   -5.1627   -6.0019    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 17 31  2  0
 31 13  1  0
M  END
> <name>
CCI_2022

> <id>
29793

> <plate>
HYCPK24645

> <well>
C20

> <supplier_cmpd_name>
Momelotinib

> <ctcr_id>
6247

> <supplier_cmpd_id>
HY-10961

> <smiles>
O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2

> <pd_targets>
{JAK2,JAK3,ACVR1,JAK1,BMPR1B,TGFBR1,BMPR1A}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","TKL protein kinase STKR1","TKL protein kina
se STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Receptor serine/threonine kinase (RSTK) family","Janus ki
nase (JakA) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Disease,Mitotic,"Cytokine Signaling in Immune system","Signaling by TGFB family members","Diseases of signal transduction by growth factor receptors
 and second messengers","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Interferon Signaling","Signaling by BMP","Signaling by TGF-beta Receptor Complex in Cancer","G1 Phase","Inte
rleukin-2 family signaling","Antiviral mechanism by IFN-stimulated genes","Loss of Function of SMAD2/3 in Cancer","Cyclin D associated events in G1","Interleukin-15 signaling","ISG15 antiviral mechani
sm","SMAD2/3 Phosphorylation Motif Mutants in Cancer"}

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Cyt387,1056634-68-4,1056634684,MOMELOTINIB,Cyt-387,"CYT 387",N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide,N(Cyanomethyl)4(2((4morpholinophenyl)amino)pyrimidin4yl)benzamide
,"CYT 11387",UNII-6O01GMS00P,UNII6O01GMS00P,N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide,N(cyanomethyl)4(2(4morpholinophenylamino)pyrimidin4yl)benzamide,"Momelotinib free bas
",T1849,S2219,SY-CYT387,Momelotinib,momelotinib,CYT387}

> <pdid>
PD003635

> <targets>
{JAK2,JAK1,JAK,Apoptosis,Autophagy}

> <classes>
{JAK/STAT,Apoptosis,Autophagy,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{25062766}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1992   -3.0009    0.0000 C   0  0
   -6.5000   -3.7494    0.0000 C   0  0
   -7.7978   -2.9972    0.0000 O   0  0
   -6.5031   -5.2494    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  2  0
 17  8  1  0
 17 18  1  0
 18 19  1  0
 19  5  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
29794

> <plate>
HYCPK24637

> <well>
J13

> <supplier_cmpd_name>
Vadimezan

> <ctcr_id>
2799

> <supplier_cmpd_id>
HY-10964

> <smiles>
Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C

> <pd_targets>
{STING1,GLA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Hydrolase}

> <pathway_chembl>
{"Other protein targets","Non-catalytic pattern recognition receptors","Other pattern recognition receptors"}

> <pathway_reactome>
{"Immune System",Metabolism,"Innate Immune System","Metabolism of lipids","Cytosolic sensors of pathogen-associated DNA","Sphingolipid metabolism","STING mediated induction of host immune responses","
Glycosphingolipid metabolism","IRF3-mediated induction of type I IFN"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{DMXAA,Vadimezan,117570-53-3,117570533,"5,6-Mexaa","5,6Mexaa","5,6-Dimethylxantheonone-4-acetic Acid","5,6Dimethylxantheonone4acetic Acid","2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid","2(5,6dim
ethyl9oxo9Hxanthen4yl)acetic acid","DMXAA (Vadimezan)","5,6-Dimethylxanthenone-4-acetic acid","5,6Dimethylxanthenone4acetic acid",AS-1404,AS1404,ASA-404,ASA404,"Dimethyloxoxanthene acetic acid",N,T627
3,S1537,"DMXAA (ASA404)"}

> <pdid>
PD010981

> <targets>
{VDA,IFNAR,Influenza Virus,STING}

> <classes>
{Angiogenesis,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{123964}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -2.6767   -8.3976    0.0000 C   0  0
   -1.2399   -8.8283    0.0000 C   0  0
   -0.7438  -10.2439    0.0000 C   0  0
    0.7558  -10.2095    0.0000 C   0  0
    1.1659   -8.7799    0.0000 C   0  0
   -0.0469   -7.9190    0.0000 N   0  0
    2.5812   -8.2806    0.0000 C   0  0
    2.8570   -6.8080    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0
    4.0146   -4.6747    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8242   -5.7201    0.0000 N   0  0
    5.5290   -6.8737    0.0000 O   0  0
    6.8067   -6.0878    0.0000 C   0  0
    1.6721  -11.3971    0.0000 C   0  0
   10.6074   -3.4488    0.0000 C   0  0
   10.6074   -4.9488    0.0000 S   0  0
    9.3081   -5.6984    0.0000 O   0  0
   11.9067   -5.6984    0.0000 O   0  0
   10.6074   -6.4488    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  2  3
 20 12  1  0
 11 21  1  0
 21  8  1  0
  9 22  1  0
 22 23  1  0
  4 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
29795

> <plate>
HYCPK24641

> <well>
D19

> <supplier_cmpd_name>
Obatoclax (Mesylate)

> <ctcr_id>
7083

> <supplier_cmpd_id>
HY-10969

> <smiles>
CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BATOCLAX MESYLATE (GX15070",EX-A333,EXA333,"Obatoclax mesylate",803712-79-0,803712790,"Obatoclax (Mesylate)","Obatoclax mesilate","Obatoclax mesylate (GX15-070)","Obatoclax mesylate (GX15070)",UNII-
39200FJ43J,UNII39200FJ43J,GX15-070MS,GX15070MS,39200FJ43J,"Obatoclax Mesylate/GX15-070","Obatoclax Mesylate/GX15070",CHEMBL2107358,AOB6156,GX-15-070MS,ABP0,T6275,S1057,"Obatoclax Mesylate","Obatoclax 
Mesylate (GX15-070)"}

> <pdid>
PD030207

> <targets>
{Bcl-2}

> <classes>
{}

> <pubchem_cids>
{16681698}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.2256   -4.6869    0.0000 C   0  0
    2.7071   -3.2793    0.0000 O   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    6.1069   -1.2335    0.0000 C   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.6002    1.8430    0.0000 F   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 N   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6526   -0.2516    0.0000 N   0  0
   -5.9845   -1.7153    0.0000 C   0  0
   -7.4163   -2.1625    0.0000 C   0  0
   -7.7450   -3.6260    0.0000 C   0  0
   -6.6419   -4.6424    0.0000 C   0  0
   -6.9738   -6.1061    0.0000 C   0  0
   -5.8725   -7.1245    0.0000 O   0  0
   -8.4063   -6.5512    0.0000 O   0  0
   -5.2101   -4.1953    0.0000 C   0  0
   -4.1043   -5.2101    0.0000 O   0  0
   -2.6731   -4.7610    0.0000 C   0  0
   -4.8814   -2.7318    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 18  1  0
 16 29  1  0
 29 30  2  0
 30 13  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 10  1  0
 37 31  1  0
M  END
> <name>
CCI_2022

> <id>
29796

> <plate>
HYCPK24641

> <well>
D12

> <supplier_cmpd_name>
Alisertib

> <ctcr_id>
2437

> <supplier_cmpd_id>
HY-10971

> <smiles>
COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25

> <pd_targets>
{LRRK2,AURKA,NTRK1,PTK2,ERBB4,LCK,RPS6KA3,GRK5,FGFR1,AURKB,EPHA2,FLT1,PDPK1,NTRK2,FGFR3,ABL1,RET,SRC,KDR,FRK,GABRA1,ROS1,PLK4,LTK,LIMK1,PIM3,CSNK2A1,SRPK1,BLK,SLK,NTRK3,TNK2,BTK,INCENP,EGFR,ERBB2,CDK8
,PRKACA,FER,CLK4,BRSK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel","Protein Kinase","GABA-A receptor","TKL protein kinase group","Other protein kinase group","TK protein kinase group","AGC protein kinase group",
"CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","TKL protein kinase LRRK family","Other protein kinase AUR family","Tyrosine protein kinase Trk family","Tyrosine pro
tein kinase Fak family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","AGC protein kinase RSK family","AGC protein kinase GRK family","Tyrosine protein kinase FGFR family"
,"Tyrosine protein kinase Eph family","Tyrosine protein kinase VEGFR family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Abl family","Tyrosine protein kinase Ret family","Tyrosine pro
tein kinase Sev family","Other protein kinase PLK family","Tyrosine protein kinase Alk family","TKL protein kinase LISK family","CAMK protein kinase PIM family","Other protein kinase CK2 family","CMGC
 protein kinase SRPK family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Tec family","CMGC protein kinase CDK family","AGC protein kinase PKA family
","Tyrosine protein kinase Fer family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK subfamily","AGC protein kinase GRK subfamily","TKL protein kinase LIM
K subfamily","STE protein kinase SLK subfamily","CMGC protein kinase CDK8 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","GABA<sub>A</sub> receptors","CAM
K: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TKL: Tyrosine kinase-like","Other
 protein kinases","TK: Tyrosine kinase","RSK family","G protein-coupled receptor kinases (GRKs)","PDK1 family","PIM family","SRPK family","STE20 family","Cyclin-dependent kinase (CDK) family","Protein
 kinase A (PKA) family","CLK family","CAMK-like (CAMKL) family","Leucine-rich repeat kinase (LRRK) family","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","RSK subfamily","GRK4 subfamily","Polo-like kinase (PLK) family","LIM domain kinase (LISK) family","Casein kinase 2 (CK2) family","SLK subfamily","CDK8 subfamily","BRSK subfamily","Type VII
 RTKs: Neurotrophin receptor/Trk family","Fak family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XII
I RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Type XIX RTKs: Leukocyte ty
rosine kinase (LTK) receptor family","LIMK subfamily","Ack family","Tec family","Fer family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Neuronal System","Immune System","Cell Cycle","Developmental Biology","Signaling by Non-Receptor Tyrosine Kinases","RNA Polymerase II 
Transcription","Signaling by Receptor Tyrosine Kinases","Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR","Diseases of signal transduction by grow
th factor receptors and second messengers",Mitotic,"Nervous system development","Intracellular signaling by second messengers","Signaling by PTK6","Generic Transcription Pathway","Signaling by NTRKs",
"Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Toll-like Receptor Cascades","GPCR downstream signalling","Signaling by FGFR in disease","M Ph
ase","Axon guidance","Signaling by VEGF","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Signaling by NOTCH1 in Cancer","Signaling by SCF-KIT","PTK6 promotes HIF1A stabilization","Transcripti
onal Regulation by TP53","Signaling by NTRK1 (TRKA)","Parasite infection","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade
","G alpha (q) signalling events","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","VEGF ligand-receptor interactions","Signaling by FGFR3 in disease","RET signa
ling","VEGFA-VEGFR2 Pathway","PTEN Regulation","GABA receptor activation","G2/M Transition","Semaphorin interactions","Transcriptional regulation by RUNX1","Signaling by NTRK3 (TRKC)","Signaling by NO
TCH1 HD+PEST Domain Mutants in Cancer","Regulation of TP53 Activity","Signalling to ERKs","Leishmania phagocytosis","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and dis
ease pathogenesis","MyD88 cascade initiated on plasma membrane","FGFR1 mutant receptor activation","Mitotic Anaphase","EPHA-mediated growth cone collapse","VEGF binds to VEGFR leading to receptor dime
rization","Activation of TRKA receptors","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activity","Centrosome maturation","Sema4D i
n semaphorin signaling","RUNX1 regulates transcription of genes involved in BCR signaling","Activated NTRK3 signals through PI3K","Gastrin-CREB signalling pathway via PKC and MAPK","Constitutive Signa
ling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","Long-term potentiation","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","Regulation of
 TP53 Expression and Degradation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the c
entrosome","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3","p38MAPK events","Loss of Nlp from mitotic centrosomes","CREB phosphorylation"}

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Alisertib,1028486-01-2,1028486012,MLN8237,MLN-8237,"MLN8237 (Alisertib)","MLN 8237",UNII-T66ES73M18,UNIIT66ES73M18,CHEMBL483158,T66ES73M18,"Alisertib (USAN:INN)","Alisertib (MLN8237)","Alisertib (USA
N)","MLN8237,Alisertib",Kinome_3770,Kinome3770,Kinome-3770,"Kinome 3770",PubChem22398,"Alisertib; MLN8237",M,T2241,S1133,alisertib}

> <pdid>
PD003337

> <targets>
{Aurora,"Aurora Kinase",Apoptosis,Autophagy}

> <classes>
{Cell Cycle,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24771867}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2628    2.2303    0.0000 C   0  0
    0.0543    2.9483    0.0000 C   0  0
    0.0910    4.4478    0.0000 C   0  0
    1.4080    5.1658    0.0000 F   0  0
   -1.1893    5.2294    0.0000 C   0  0
   -2.5063    4.5115    0.0000 C   0  0
   -2.5430    3.0119    0.0000 C   0  0
   -3.8601    2.2940    0.0000 F   0  0
   -2.5625   -0.0216    0.0000 S   0  0
   -3.8618   -0.7712    0.0000 O   0  0
   -3.8615    0.7286    0.0000 O   0  0
   -2.5631   -1.5224    0.0000 C   0  0
   -1.2644   -2.2729    0.0000 C   0  0
   -1.2651   -3.7729    0.0000 C   0  0
   -2.5644   -4.5224    0.0000 C   0  0
   -2.5650   -6.0224    0.0000 Cl  0  0
   -3.8631   -3.7719    0.0000 C   0  0
   -3.8625   -2.2719    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
29797

> <plate>
HYCPK24645

> <well>
L20

> <supplier_cmpd_name>
MK-0752

> <ctcr_id>
3105

> <supplier_cmpd_id>
HY-10974

> <smiles>
OC(=O)CCC1CCC(CC1)(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3

> <pd_targets>
{PSEN1,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other ion channel",Protease,"Miscellaneous ion channel","Aspartic protease","Presenilin ER Ca2+ leak channel family","Aspartic protease AD clan","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{MK-0752,MK0752,471905-41-6,471905416,UNII-9JD9B4S53T,UNII9JD9B4S53T,"MK 0752",9JD9B4S53T,952578-68-6,952578686,cc-14,cc14,C21H21ClF2O4S,MLS006011072,SCHEMBL756247,SCHEMBL756248,SCHEMBL756249,CHEMBL33
92635,CHEMBL4205422,SCHEMBL18288908,GTPL11360,DTXSID70915051,HMS3656H09,HMS3884B14,AOB8719,S2660}

> <pdid>
PD003509

> <targets>
{Gamma-secretase,Beta Amyloid,³-secretase}

> <classes>
{Proteases,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{9803433}

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    4.6174   -0.7627    0.0000 H   0  3
    1.2946   -3.3077    0.0000 C   0  0
   -0.0031   -2.5554    0.0000 N   0  0
   -1.3040   -3.3039    0.0000 C   0  0
   -1.3071   -4.8047    0.0000 C   0  0
   -2.6073   -5.5528    0.0000 O   0  0
   -0.0094   -5.5570    0.0000 O   0  5
    0.0000   -1.0607    0.0000 C   0  0
    1.0607    0.0000    0.0000 S   0  0
    0.0000    1.0607    0.0000 Mn  0  3
   -1.0607    0.0000    0.0000 S   0  5
    1.0022    2.0999    0.0000 C   0  0
    2.1168    3.1037    0.0000 O   0  0
   -1.5399    1.5621    0.0000 C   0  0
   -2.9656    2.0282    0.0000 O   0  0
   -0.4237    2.5637    0.0000 C   0  0
   -0.7343    4.0312    0.0000 O   0  0
    0.1978   -0.3727    0.0000 C   0  0
    0.5084   -1.8402    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  8  1  0
 10 12  1  0
 12 13  3  0
 10 14  1  0
 14 15  3  0
 10 16  1  0
 16 17  3  0
 10 18  1  0
 18 19  3  0
M  CHG  4   1   1   7  -1  10   1  11  -1
M  END
> <name>
CCI_2022

> <id>
29798

> <plate>
HYCPK24635

> <well>
C5

> <supplier_cmpd_name>
CORM-401

> <ctcr_id>
14294

> <supplier_cmpd_id>
HY-109804

> <smiles>
[H+].CN(CC(=O)[O-])C1=S[Mn+]([SH-]1)(C#[O])(C#[O])(C#[O])C#[O]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-109804,CORM-401,CORM-401}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 N   0  0
  -12.9910    3.0224    0.0000 C   0  0
  -14.4118    3.0680    0.0000 C   0  0
  -13.6617    1.7690    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 N   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
 24 11  1  0
  9 25  2  0
 25  5  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
CCI_2022

> <id>
29799

> <plate>
HYCPK24639

> <well>
B9

> <supplier_cmpd_name>
Lenvatinib

> <ctcr_id>
5913

> <supplier_cmpd_id>
HY-10981

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O

> <pd_targets>
{KDR,FLT1,FLT4,NCOA4,RET,CA5A,KIF5B,CCDC6,FGFR1,FGFR2,FGFR3,FGFR4,PDGFRA,KIT}

> <pathway_gtopdb>
{Enzyme,Kinase,Lyase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase FGFR family","Tyrosine protein kina
se PDGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Carbonic anhydrases","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) rece
ptor family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Developmental Biology",Disease,"Signaling by Receptor Tyrosine Kinases","Reversible hydration of carbon dioxide","Nervous system development","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Signaling by VEGF","Axon guidance","Signaling by FGFR in disease","Signaling by FGFR","Signaling by PDGFR in disease","Signaling by KIT in 
disease","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","RET signaling","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Signaling by FGFR4"
,"Drug resistance of PDGFR mutants","Drug resistance of KIT mutants","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant receptor activation","FGF
R2 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activated FGFR4","Imatinib-resistant PDGFR mutants","Dasatinib-resistant KIT mutants","Signaling by
 activated point mutants of FGFR1","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FLT4,KDR}

> <broad_moa>
{"FGFR inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Lenvatinib,417716-92-8,417716928,E7080,"Lenvatinib (E7080)",Lenvima,"E7080 (Lenvatinib)","E 7080",E-7080,ER-203492-00,ER20349200,UNII-EE083865G2,UNIIEE083865G2,"Lenvatinib free base",CHEMBL1289601,CH
EBI:85994,"417716-92-8 (free base)","417716928 (free base)",EE083865G2,"Lenvatinib (USAN:INN)",Kisplyx,LEV,Len,T0520,755980,S1164,lenvatinib}

> <pdid>
PD003669

> <targets>
{VEGFR-PDGFR,VEGFR,c-Kit,FGFR,PDGFR,RET}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9823820}

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 N   0  0
  -12.9910    3.0224    0.0000 C   0  0
  -14.4118    3.0680    0.0000 C   0  0
  -13.6617    1.7690    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 N   0  0
    7.6990    2.2532    0.0000 C   0  0
    7.6990    0.7532    0.0000 S   0  0
    6.3997    0.0036    0.0000 O   0  0
    8.9983    0.0036    0.0000 O   0  0
    7.6990   -0.7468    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
 24 11  1  0
  9 25  2  0
 25  5  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  END
> <name>
CCI_2022

> <id>
29800

> <plate>
HYCPK24639

> <well>
B21

> <supplier_cmpd_name>
Lenvatinib (mesylate)

> <ctcr_id>
16063

> <supplier_cmpd_id>
HY-10981A

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)N.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"E7080 (mesylate)",HY-10981A,"Lenvatinib (mesylate)","Lenvatinib (mesylate)"}

> <pdid>
PD003669

> <targets>
{VEGFR-PDGFR,c-Kit,FGFR,PDGFR,RET,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19  6  1  0
 19 20  2  0
 18 21  2  0
 21  9  1  0
 21 13  1  0
M  END
> <name>
CCI_2022

> <id>
29801

> <plate>
HYCPK24638

> <well>
J4

> <supplier_cmpd_name>
Amonafide

> <ctcr_id>
3866

> <supplier_cmpd_id>
HY-10982

> <smiles>
CN(C)CCN1C(=O)c2cccc3cc(N)cc(C1=O)c23

> <pd_targets>
{CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{Amonafide,69408-81-7,69408817,Nafidimide,Quinamed,Xanafide,Benzisoquinolinedione,5-Aminomitonafide,5Aminomitonafide,NSC-308847,NSC308847,AS1413,"M-FA 142","MFA 142","FA 142",UNII-1Q8D39N37L,UNII1Q8D3
9N37L,"5-amino-2-(2-(dimethylamino)ethyl)benzo(de)isoquinoline-1,3-dione","5amino2(2(dimethylamino)ethyl)benzo(de)isoquinoline1,3dione",AS-1413(Amonafide),AS1413(Amonafide),3,"NSC 308847",AMONAFIDE}

> <pdid>
PD008660

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{50515}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20  6  2  0
M  END
> <name>
CCI_2022

> <id>
29802

> <plate>
HYCPK24646

> <well>
D16

> <supplier_cmpd_name>
Pomalidomide

> <ctcr_id>
686

> <supplier_cmpd_id>
HY-10984

> <smiles>
Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12

> <pd_targets>
{GAPC,IL1B,CRBN,IL6,MDC1,TNF,CSF2,CCL3,IKZF3,IKZF1,CUL4A,DDB1,RBX1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Disease,"DNA Repair","Immune System","Gene expression (Transcription)","Signal Transduction",Metabolism,"Infectious disease","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","RN
A Polymerase II Transcription","Signaling by GPCR","Metabolism of lipids","Leishmania infection","SARS-CoV Infections","Homology Directed Repair","Signaling by Interleukins","Generic Transcription Pat
hway","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Cell recruitment (pro-inflammatory response)","Potential therapeutics for SARS","Leishmania parasite growth and
 survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-10 signaling","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Biosyn
thesis of DPA-derived SPMs","Purinergic signaling in leishmaniasis infection","Anti-inflammatory response favouring Leishmania parasite infection","Processing of DNA double-strand break ends","RUNX1 r
egulates transcription of genes involved in differentiation of myeloid cells","Peptide ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production"
,"Chemokine receptors bind chemokines"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor","tumor necrosis factor production inhibitor"}

> <synonyms>
{C404,Pomalidomide,19171-19-8,19171198,"4-amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione","4amino2(2,6dioxopiperidin3yl)isoindoline1,3dione",Actimid,CC-4047,CC4047,Pomalyst,Imnovid,"4-Amino-2-
(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione","4Amino2(2,6dioxo3piperidyl)isoindoline1,3dione",4-Aminothalidomide,4Aminothalidomide,"Pomalidomide (CC-4047)","Pomalidomide (CC4047)",3-Amino-N-(2,3Amino
N(2,6-dioxo-3-piperi,6dioxo3piperi,T2384,775351,S1567}

> <pdid>
PD004117

> <targets>
{TNF-alpha,COX,Apoptosis,Ligand for E3 Ligase}

> <classes>
{Apoptosis,PROTAC}

> <pubchem_cids>
{134780}

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.3543    7.4758    0.0000 C   0  0
   -6.8231    7.7802    0.0000 C   0  0
   -7.4401    9.1474    0.0000 C   0  0
   -7.5665    6.4774    0.0000 N   0  0
   -6.5572    5.3678    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7864   -1.5148    0.0000 C   0  0
   -7.7841   -3.0149    0.0000 C   0  0
   -9.0819   -3.7670    0.0000 C   0  0
  -10.3821   -3.0191    0.0000 C   0  0
  -10.3846   -1.5191    0.0000 C   0  0
   -9.0867   -0.7670    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
    8.9987    4.5656    0.0000 O   0  0
    8.9987    3.0656    0.0000 C   0  0  1  0  0  0
    7.6987    2.3156    0.0000 C   0  0  2  0  0  0
    7.6987    0.8156    0.0000 O   0  0
    6.3987    3.0656    0.0000 C   0  0
    5.0994    2.3160    0.0000 O   0  0
    6.3987    4.5656    0.0000 O   0  0
   10.2987    2.3156    0.0000 C   0  0
   11.5980    3.0652    0.0000 O   0  0
   10.2987    0.8156    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 12  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  2  0
 28  8  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
CCI_2022

> <id>
29803

> <plate>
HYCPK24641

> <well>
I8

> <supplier_cmpd_name>
ENMD-2076 (Tartrate)

> <ctcr_id>
16123

> <supplier_cmpd_id>
HY-10987

> <smiles>
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(\C=C\c4ccccc4)n2.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10987,"ENMD-2076 (Tartrate)","ENMD-2076 (Tartrate)"}

> <pdid>

> <targets>
{"Aurora Kinase",FLT3,VEGFR,Apoptosis,FGFR,PDGFR,Src}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.3543    7.4758    0.0000 N   0  0
   -6.8231    7.7802    0.0000 N   0  0
   -7.5665    6.4774    0.0000 C   0  0
   -9.0575    6.3130    0.0000 C   0  0
   -6.5572    5.3678    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7864   -1.5148    0.0000 C   0  0
   -7.7841   -3.0149    0.0000 C   0  0
   -9.0819   -3.7670    0.0000 C   0  0
  -10.3821   -3.0191    0.0000 C   0  0
  -10.3846   -1.5191    0.0000 C   0  0
   -9.0867   -0.7670    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 12  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  2  0
 28  8  1  0
M  END
> <name>
CCI_2022

> <id>
29804

> <plate>
HYCPK24641

> <well>
L22

> <supplier_cmpd_name>
ENMD-2076

> <ctcr_id>
4829

> <supplier_cmpd_id>
HY-10987A

> <smiles>
CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(C=Cc4ccccc4)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKA,FLT3,KDR,PDGFRA,PTK2,SRC}

> <broad_moa>
{"Aurora kinase inhibitor","FLT3 inhibitor","VEGFR inhibitor"}

> <synonyms>
{NMD207,934353-77-2,934353772,Kinome_3673,Kinome3673,Kinome-3673,"Kinome 3673",CHEMBL1983923,HMS3654A18,AKOS026750446,NCGC00263178-01,NCGC0026317801,DB-079569,DB079569,FT-0772454,FT0772454,S1181,ENMD-
2076}

> <pdid>

> <targets>
{VEGFR,"Aurora Kinase",FLT3}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{49831008}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    4.6388   -8.1760    0.0000 N   0  0
    3.2151   -7.7040    0.0000 C   0  0
    2.0947   -8.7014    0.0000 O   0  0
    2.9122   -6.2341    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7410   -4.0938    0.0000 C   0  0
    8.7076   -5.2343    0.0000 C   0  0
   10.1833   -4.9657    0.0000 C   0  0
   10.6886   -3.5534    0.0000 C   0  0
    9.7181   -2.4097    0.0000 C   0  0
   10.2234   -0.9973    0.0000 F   0  0
    8.2423   -2.6783    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
29805

> <plate>
HYCPK24638

> <well>
F12

> <supplier_cmpd_name>
AZD-7762

> <ctcr_id>
1188

> <supplier_cmpd_id>
HY-10992

> <smiles>
NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3

> <pd_targets>
{CHEK1,CHEK2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CAMK protein kinase group","Voltage-gated potassium channel","CAMK protein kinase CAMK1 family","CAMK pr
otein kinase RAD53 family","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","CAMK-like (CAMKL) family","Voltage-gated potassiu
m channels","CHK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Muscle contraction","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Cardiac conduction","Homology Directed Repair","Generic Transcr
iption Pathway","Phase 3 - rapid repolarisation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","HDR through Homologous Recombinatio
n (HRR)","Regulation of TP53 Activity","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","R
egulation of TP53 Degradation"}

> <broad_targets>
{CHEK1,CHEK2}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{AZD7762,860352-01-8,860352018,AZD-7762,(S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide,(S)5(3Fluorophenyl)N(piperidin3yl)3ureidothiophene2carboxamide,"AZD 7762",UNII-5D822Y3
L1H,UNII5D822Y3L1H,"860352-01-8 (free base)","860352018 (free base)",CHEMBL2041933,5D822Y3L1H,5-(3-Fluorophenyl)-N-((3s)-3-Piperidyl)-3-Ureido-Thiophene-2-Ca,5(3Fluorophenyl)N((3s)3Piperidyl)3UreidoTh
iophene2Ca,T6093,S1532}

> <pdid>
PD003297

> <targets>
{CHK,"Checkpoint Kinase (Chk)"}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{11152667}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3532   -1.3071    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 N   0  0
   -1.3683   -6.1685    0.0000 C   0  0
    0.0711   -5.7465    0.0000 C   0  0
   -0.2829   -7.2039    0.0000 C   0  0
   -1.7220   -7.6262    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 23 34  1  0
 34 16  1  0
 34 35  2  0
 35 13  1  0
 11 36  1  0
 36 37  2  0
 37  8  1  0
M  END
> <name>
CCI_2022

> <id>
29806

> <plate>
HYCPK24638

> <well>
H22

> <supplier_cmpd_name>
Adavosertib

> <ctcr_id>
4322

> <supplier_cmpd_id>
HY-10993

> <smiles>
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2

> <pd_targets>
{MAP4K4,CDK5,WNK3,CLK4,TYRO3,JAK3,WEE2,JAK2,PLK1,PKMYT1,WEE1,TBK1,PRKCQ,IKBKE,ABL1,LCK,CSNK1A1,NEK2,TNK2,PRKD3,LRRK2,SYK,TAOK1,PTK2,PAK4,FYN,MAP4K5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","Other protein kinase group","TK protein kinase group","AGC protein kinase group","CK1 protein kinase group","CAM
K protein kinase group","TKL protein kinase group","STE protein kinase STE20 family","CMGC protein kinase CDK family","Other protein kinase Wnk family","CMGC protein kinase CLK family","Tyrosine prote
in kinase Axl family","Tyrosine protein kinase JakA family","Other protein kinase WEE family","Other protein kinase PLK family","Other protein kinase IKK family","AGC protein kinase PKC family","Tyros
ine protein kinase Abl family","Tyrosine protein kinase Src family","CK1 protein kinase CK1 family","Other protein kinase NEK family","Tyrosine protein kinase Ack family","CAMK protein kinase PKD fami
ly","TKL protein kinase LRRK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Fak family","STE protein kinase MSN subfamily","CMGC protein kinase CDK5 subfamily","Other protein ki
nase WEE1","AGC protein kinase PKC delta subfamily","STE protein kinase TAO subfamily","STE protein kinase PAKB subfamily","Tyrosine protein kinase SrcA","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","STE20 family","Cyclin-dependent kinase (CDK) family","Other protein kinases","CLK 
family","TK: Tyrosine kinase","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","Protein kinase D (PKD) family","TKL: Tyrosine kinase-like","MSN subfamily","CDK5 subfamily","Wnk family","
Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","WEE family","Polo-like kinase (PLK) family","IKK family","Delta subfamily","NIMA (never in mitosis gene a)- related kinase (N
EK) family","Leucine-rich repeat kinase (LRRK) family","TAO subfamily","PAKB subfamily","KHS subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Janus kinase (JakA) family","Abl
 family","Src family","Ack family","Syk family","Fak family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Transport of small molecules","Immune System","Cell Cycle","Signal Transduction",Disease,Metabolism,"Developmental Biology"
,"Cellular responses to stress","RNA Polymerase II Transcription","Ion channel transport","Cytokine Signaling in Immune system",Mitotic,"Cell Cycle Checkpoints","Innate Immune System","Signaling by GP
CR","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Signaling by Non-Receptor Tyrosine Kinases","Nervous system developm
ent","Cellular Senescence","Generic Transcription Pathway","Stimuli-sensing channels","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","G2/M Checkpoints","To
ll-like Receptor Cascades","GPCR downstream signalling","Leishmania infection","HIV Infection","Signaling by WNT in cancer","Regulation of mitotic cell cycle","Sphingolipid metabolism","Signaling by P
TK6","M Phase","Axon guidance","Oxidative Stress Induced Senescence","Transcriptional Regulation by TP53","Interleukin-2 family signaling","G1 Phase","G2/M Transition","G2/M DNA damage checkpoint","To
ll Like Receptor 4 (TLR4) Cascade","G alpha (i) signalling events","Parasite infection","Host Interactions of HIV factors","Signaling by AMER1 mutants","APC/C-mediated degradation of cell cycle protei
ns","Sphingolipid de novo biosynthesis","PTK6 promotes HIF1A stabilization","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Signaling by ROBO receptors","Regulation of TP53
 Activity","Interleukin-15 signaling","Cyclin D associated events in G1","Centrosome maturation","Cyclin A/B1/B2 associated events during G2/M transition","Chk1/Chk2(Cds1) mediated inactivation of Cyc
lin B:Cdk1 complex","MyD88-independent TLR4 cascade","Visual phototransduction","Leishmania phagocytosis","The role of Nef in HIV-1 replication and disease pathogenesis","Truncations of AMER1 destabil
ize the destruction complex","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Act
ivation of RAC1","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required for interphase microtubule organization from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","T
he phototransduction cascade","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","APC/C:Cdc20 mediated degradation of mitot
ic proteins","FCGR3A-mediated IL10 synthesis","Separation of Sister Chromatids","Nef and signal transduction","Loss of Nlp from mitotic centrosomes","Activation of IRF3/IRF7 mediated by TBK1/IKK epsil
on",Inactivation,"recovery and regulation of the phototransduction cascade","Nef Mediated CD4 Down-regulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell c
ycle checkpoint","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{WEE1}

> <broad_moa>
{"WEE1 kinase inhibitor"}

> <synonyms>
{MK-1775,MK1775,955365-80-7,955365807,Adavosertib,"MK 1775",AZD1775,"AZD 1775",AZD-1775,UNII-K2T6HJX3I3,UNIIK2T6HJX3I3,K2T6HJX3I3,8X7,"Adavosertib (USAN)",Kinome_2656,Kinome2656,Kinome-2656,"Kinome 26
56",cc-686,cc686,MLS006011025,GTPL7702,QCR-46,QCR46,SCHEMBL1504444,CHEMBL1976040,CHEBI:91414,DTXSID30241868,EX-A331,EXA331,C27H32N8,T2077,1494,S1525}

> <pdid>
PD003224

> <targets>
{Wee1}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24856436}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5496   -4.4224    0.0000 N   0  0
   -1.7973   -5.7210    0.0000 C   0  0
   -0.2973   -5.7184    0.0000 O   0  0
   -2.5450   -7.0224    0.0000 N   0  0
   -1.7950   -8.3214    0.0000 C   0  0
   -2.5450   -9.6205    0.0000 C   0  0
   -4.0450   -9.6206    0.0000 C   0  0
   -3.2645  -10.9015    0.0000 C   0  0
   -5.5446   -9.5854    0.0000 O   0  0
   -4.7951   -8.3216    0.0000 C   0  0
   -4.0451   -7.0225    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 19  1  0
 15 27  2  0
 27 28  1  0
 28  3  1  0
 28 13  2  0
M  END
> <name>
CCI_2022

> <id>
29807

> <plate>
HYCPK24639

> <well>
D20

> <supplier_cmpd_name>
Tozadenant

> <ctcr_id>
14980

> <supplier_cmpd_id>
HY-10995

> <smiles>
COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SYN115,HY-10995,Tozadenant,Tozadenant}

> <pdid>
PD013039

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 S   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 N   0  0
   -7.7409   -4.0938    0.0000 C   0  0
   -8.7075   -5.2344    0.0000 C   0  0
  -10.1833   -4.9658    0.0000 C   0  0
  -10.6886   -3.5535    0.0000 C   0  0
   -9.7181   -2.4097    0.0000 C   0  0
   -8.2423   -2.6783    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 10 24  2  0
 24  6  1  0
M  END
> <name>
CCI_2022

> <id>
29808

> <plate>
HYCPK24639

> <well>
G4

> <supplier_cmpd_name>
KHS101 hydrochloride

> <ctcr_id>
8305

> <supplier_cmpd_id>
HY-10996A

> <smiles>
CC(C)CNc1ccnc(NCc2csc(n2)c3ccccc3)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TACC3}

> <broad_moa>
{"neural stem cell inducer"}

> <synonyms>
{1262770739,"1262770 73 9",KHS101,"N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine","N4isobutylN2((2phenylthiazol4yl)methyl)pyrimidine2,4diamine","N4 isobutyl N2 ((2 phenylthiazol 
4 yl)methyl)pyrimidine 2,4 diamine",KHS-101,KHS1,T5170,K4019,"KHS101 hydrochloride","KHS 101 hydrochloride"}

> <pdid>
PD003321

> <targets>
{PLK1,FGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71304818,90488983}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 C   0  0
    2.8629   -6.1484    0.0000 C   0  0
    3.9505   -7.1827    0.0000 O   0  0
    5.3902   -6.7589    0.0000 C   0  0
    6.4787   -7.7910    0.0000 C   0  0
    7.9168   -7.3644    0.0000 C   0  0
    8.2664   -5.9057    0.0000 C   0  0
    7.1780   -4.8736    0.0000 C   0  0
    5.7399   -5.3001    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.4481   -0.0574    0.0000 C   0  0
   -5.9346    0.1432    0.0000 C   0  0
   -6.8516   -1.0439    0.0000 C   0  0
   -6.2821   -2.4315    0.0000 N   0  0
   -4.7955   -2.6322    0.0000 C   0  0
   -7.1971   -3.6212    0.0000 C   0  0
   -8.6840   -3.4231    0.0000 O   0  0
   -6.6253   -5.0088    0.0000 C   0  0
   -7.5399   -6.1977    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 10  1  0
  9 23  1  0
 23  2  1  0
 23  6  2  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
M  END
> <name>
CCI_2022

> <id>
29809

> <plate>
HYCPK24646

> <well>
A3

> <supplier_cmpd_name>
Ibrutinib

> <ctcr_id>
20

> <supplier_cmpd_id>
HY-10997

> <smiles>
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCN(C5)C(=O)C=C

> <pd_targets>
{ITK,TEC,ERBB4,FGR,FYN,ABL1,CSK,JAK3,BLK,BTK,EGFR,BMX,ERBB2,LYN,YES1,PTK6,CYP2C8,GSC2,CYP2C19,LCK,RET,CYP3A4,FRK,HCK,SRC,CYP2B6,FGFR2,CYP2C9,FER,KCNH2,TXK,PRXL2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein",Kinase,"Cytochrome P450",Transferase,"Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","Potassium channels
","TK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2B","Voltage-gated potassium channel","Tyrosine protein kinase Tec family","Tyrosine protein
 kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","Cytochrome P450 2C8","Cytochr
ome P450 2C19","Tyrosine protein kinase Ret family","Cytochrome P450 3A4","Cytochrome P450 2B6","Tyrosine protein kinase FGFR family","Cytochrome P450 2C9","Tyrosine protein kinase Fer family","Tyrosi
ne protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","Potassium channels","TK
: Tyrosine kinase","Voltage-gated potassium channels","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Tec family","Type I RTKs: ErbB (epidermal growth factor) receptor fami
ly","Src family","Abl family","Csk family","Janus kinase (JakA) family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family","Fer family"}

> <pathway_reactome>
{"Immune System","Neuronal System",Disease,"Gene expression (Transcription)","Signal Transduction",Metabolism,"Developmental Biology","Cell Cycle","Muscle contraction","Adaptive Immune System","Cytoki
ne Signaling in Immune system","Transmission across Chemical Synapses","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transc
ription","Signaling by GPCR","Metabolism of lipids","Nervous system development",Mitotic,"Biological oxidations","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases"
,"Cardiac conduction","Innate Immune System","TCR signaling","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","HIV Infection","Oncog
enic MAPK signaling","Generic Transcription Pathway","GPCR downstream signalling","Phospholipid metabolism","Axon guidance","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compo
unds","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by FGFR in disease","Signaling by SCF-KIT","Phase 3 - rapid repolarisat
ion","Fc epsilon receptor (FCERI) signaling","Generation of second messenger molecules",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Activation of NMDA receptors and postsynaptic events","Leish
mania parasite growth and survival","Host Interactions of HIV factors","Parasite infection","Signaling by RAS mutants","Interleukin-2 family signaling","Transcriptional regulation by RUNX1","G alpha (
q) signalling events","PI Metabolism","Semaphorin interactions","G1 Phase","Cytochrome P450 - arranged by substrate type","RET signaling","Biosynthesis of DHA-derived SPMs","PTEN Regulation","Signalin
g by NTRK1 (TRKA)","Signaling by FGFR2 in disease","FCERI mediated Ca+2 mobilization","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","The r
ole of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","Signaling downstream of RAS mutants","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in
 BCR signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Synthesis of PIPs at the plasma membrane","Sema4D in semaphorin signaling","Cyclin D associated events in G1",Xenobiotics,"Biosynthe
sis of maresins","Regulation of PTEN stability and activity","Signalling to ERKs","FGFR2 mutant receptor activation","Long-term potentiation","FCGR3A-mediated IL10 synthesis","Nef and signal transduct
ion","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","CYP2E1 reactions","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","Biosynthesis of maresin-like SPMs","Signalling to RAS","Activated point mutants of FGFR2","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{BLK,BMX,BTK}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{"BRUTINIB (PCI32765","BRUTINIB (PCI 32765","PCI-32765 Racemate","PCI32765 Racemate","PCI 32765 Racemate",936563-87-0,936563870,"936563 87 0","PCI-32765 (Racemate)","PCI32765 (Racemate)","PCI 32765 (R
acemate)","Ibrutinib Racemate",S2680,ibrutinib,"Ibrutinib (PCI-32765)","PCI-32765 (Ibrutinib)"}

> <pdid>
PD003357

> <targets>
{Src,BTK}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{16126651}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4994    0.7568    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0976   -3.7432    0.0000 O   0  0
    7.7985   -1.4932    0.0000 N   0  0
    3.9008   -3.7437    0.0000 C   0  0
    2.6004   -2.9959    0.0000 C   0  0
    1.3026   -3.7480    0.0000 C   0  0
    1.3050   -5.2480    0.0000 C   0  0
    2.6053   -5.9959    0.0000 C   0  0
    3.9031   -5.2438    0.0000 C   0  0
    0.0065   -6.0005    0.0000 C   0  0
   -1.2942   -5.2534    0.0000 F   0  0
    0.0094   -7.5005    0.0000 F   0  0
   -1.2910   -6.7532    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
29810

> <plate>
HYCPK24642

> <well>
N7

> <supplier_cmpd_name>
GSK429286A

> <ctcr_id>
3127

> <supplier_cmpd_id>
HY-11000

> <smiles>
CC1=C(C(CC(=O)N1)c2ccc(cc2)C(F)(F)F)C(=O)Nc3cc4cn[nH]c4cc3F

> <pd_targets>
{RPS6KA1,ROCK1,RPS6KB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase DMPK family","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","AGC 
protein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","DMPK family","RSK subfamily","Rho kinase","p70 subfamily"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","MTOR signalling","Toll-like Receptor Cascades","Axon guidance","mTORC1-mediated sign
alling","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","MAP kinase activation","Sema4D induced cell migra
tion and growth-cone collapse","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS-16226,AS16226,HY-11000,HY11000,FT-0735355,FT0735355,GSK429286A,864082-47-3,864082473,RHO-15,RHO15,"GSK 429286",C21H16F4N4O2,cc-634,cc634,CHEMBL375312,GTPL9356,SCHEMBL2801740,BDBM14055,CHEBI:91332,
"dihydropyridone indazole amide 15",DTXSID70463946,SYN1071,BCPP000217,HMS3244C07,HMS3244C08,H,T2633,SY-RHO-15,S1474,"RHO-15   (GSK429286A)"}

> <pdid>
PD011177

> <targets>
{ROCK1,ROCK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{11373846}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.3868   -4.3485    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 N   0  0
   -4.5990   -1.4976    0.0000 C   0  0
   -5.7155   -0.4959    0.0000 O   0  0
   -4.9089   -2.9661    0.0000 C   0  0
   -6.3339   -3.4347    0.0000 C   0  0
   -6.6406   -4.9030    0.0000 C   0  0
   -5.5224   -5.9028    0.0000 N   0  0
   -5.8292   -7.3711    0.0000 C   0  0
   -4.0975   -5.4343    0.0000 C   0  0
   -3.7907   -3.9660    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -2.0807    1.7558    0.0000 C   0  0
   -4.2009    0.2164    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 14 24  1  0
 24 11  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
CCI_2022

> <id>
29811

> <plate>
HYCPK24638

> <well>
B16

> <supplier_cmpd_name>
PHA-793887

> <ctcr_id>
579

> <supplier_cmpd_id>
HY-11001

> <smiles>
CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C

> <pd_targets>
{CCNE1,CDK2,CCNH,CDK7,CCND1,CDK4,GSK3B,CCNT1,CDK9,CCNA1,CCNA2,CCNB1,CDK1,CDK5,CDK5R1,CDK10,CDK11B,CDK12,CDK13,CDK14,CDK15,CDK16,CDK17,CDK18,CDK19,CDK20,CDK3,CDK6,CDK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase GSK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily",
"CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA79388,DB12686,NSC-800851,NSC800851,PHA-793887,PHA793887,718630-59-2,718630592,UNII-MKS45S912B,UNIIMKS45S912B,MKS45S912B,CHEMBL1230607,"718630-59-2 (free base)","718630592 (free base)","PHA 793887",
C19H31N5O2,cc-404,cc404,MLS006010173,SCHEMBL5110328,CHEBI:91371,DTXSID50222134,BCPP000110,HMS3265M13,HMS3265M14,HMS3265N13,HMS32,T2113,S1487}

> <pdid>
PD003377

> <targets>
{CDK,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{46191454}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8813    1.4408    0.0000 C   0  0
   -5.0460    2.3579    0.0000 S   0  0
   -6.2823    1.5084    0.0000 C   0  0
   -7.6935    2.0116    0.0000 C   0  0
   -8.8360    1.0396    0.0000 N   0  0
   -7.9646    3.4869    0.0000 O   0  0
   -5.8565    0.0701    0.0000 C   0  0
   -6.7662   -1.1203    0.0000 O   0  0
   -6.1900   -2.5061    0.0000 C   0  0
   -7.1014   -3.6986    0.0000 C   0  0
   -8.5886   -3.5028    0.0000 C   0  0
   -9.5018   -4.6927    0.0000 C   0  0
   -8.9279   -6.0786    0.0000 C   0  0
   -7.4407   -6.2745    0.0000 C   0  0
   -6.5275   -5.0845    0.0000 C   0  0
   -5.0395   -5.2806    0.0000 C   0  0
   -4.4648   -6.6661    0.0000 F   0  0
   -4.1266   -4.0904    0.0000 F   0  0
   -3.5523   -5.4758    0.0000 F   0  0
   -4.3570    0.0307    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 15 28  1  0
 28  9  2  0
  8 29  1  0
 29  5  2  0
 29 30  1  0
 30 31  2  0
 31  3  1  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
29812

> <plate>
HYCPK24638

> <well>
B18

> <supplier_cmpd_name>
GW843682X

> <ctcr_id>
4653

> <supplier_cmpd_id>
HY-11003

> <smiles>
COc1cc2ncn(c3sc(C(N)=O)c(OCc4ccccc4C(F)(F)F)c3)c2cc1OC

> <pd_targets>
{ITK,CLK4,BRSK1,PLK3,EGFR,NEK2,JAK2,SLK,PLK2,MELK,GSK3B,PLK4,FLT1,AXL,PLK1,KDR,KIT,MAP4K5,LCK,NTRK1,PTK2,RPS6KA3,MAPKAPK5,FGFR1,PDGFRB,CSF1R,AURKA,RPS6KA5,JAK3,ERBB2,TSSK1B,TSSK2,LIMK1,PRKX,FLT4,SRC,P
TK2B,PRKG1,DYRK1A,STK3,FLT3,MAP4K4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TK
L protein kinase group","Tyrosine protein kinase Tec family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","Other protein kinase PLK family","Tyrosine protein kinase EGFR family"
,"Other protein kinase NEK family","Tyrosine protein kinase JakA family","STE protein kinase STE20 family","CMGC protein kinase GSK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kin
ase Axl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Fak family","AGC protein kinase RSK family","C
AMK protein kinase MAPKAPK family","Tyrosine protein kinase FGFR family","Other protein kinase AUR family","CAMK protein kinase TSSK family","TKL protein kinase LISK family","AGC protein kinase PKA fa
mily","AGC protein kinase PKG family","CMGC protein kinase DYRK family","CAMK protein kinase BRSK subfamily","STE protein kinase SLK subfamily","Other protein kinase PLK2","CAMK protein kinase MELK su
bfamily","STE protein kinase KHS subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MAPKAPK subfamily","AGC protein kinase MSK subfamily","TKL protein kinase LIMK subfamily","CMGC prot
ein kinase Dyrk1 subfamily","STE protein kinase MST subfamily","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","TK: Tyrosine kinase","CLK family","CAMK-like (CAMKL) family","Other protein kinases","STE20 family","Glyc
ogen synthase kinase (GSK) family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Testis specific kinase (TSSK) family","TKL: Tyrosine kinase-like","Protein kinase A (PKA) family","Pro
tein kinase G (PKG) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Non-receptor tyrosine kinases (nRTKs)","BRSK subfamily","Polo-like kinase (PLK) family","Rec
eptor tyrosine kinases (RTKs)","NIMA (never in mitosis gene a)- related kinase (NEK) family","SLK subfamily","MELK subfamily","GSK subfamily","KHS subfamily","RSK subfamily","MAPKAPK subfamily","Auror
a kinase (Aur) family","MSK subfamily","LIM domain kinase (LISK) family","Dyrk1 subfamily","MST subfamily","MSN subfamily","Tec family","Type I RTKs: ErbB (epidermal growth factor) receptor family","J
anus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT
3 receptor family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Fak family","Type V RTKs: FGF (fibroblast growth factor) receptor family","LIMK subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Signal Transduction","Cell Cycle",Disease,"Developmental Biology",Hemostasis,"Cellular responses to external stimuli","Adaptive Immune System","RNA 
Polymerase II Transcription","Signaling by GPCR",Mitotic,"Infectious disease","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers
","Innate Immune System","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Nervous system development","Platelet homeostasis","Signaling by Hippo","Cellular respons
es to stress","TCR signaling","Generic Transcription Pathway","GPCR downstream signalling","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","Leishmania infection","SARS-CoV In
fections","Mitotic G2-G2/M phases","Signaling by VEGF","Signaling by KIT in disease","HIV Infection","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by FGFR in disease","PIP3 activates A
KT signaling","Signaling by Interleukins","Axon guidance","Nitric oxide stimulates guanylate cyclase","Signaling by Insulin receptor","Cellular Senescence","Generation of second messenger molecules","
Transcriptional Regulation by TP53","G alpha (q) signalling events","APC/C-mediated degradation of cell cycle proteins","G1 Phase","Leishmania parasite growth and survival","SARS-CoV-1 Infection","G2/
M Transition","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Parasite infection","Toll Like
 Receptor 5 (TLR5) Cascade","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","Interleukin-2 family signaling","Semaphorin interaction
s","cGMP effects","G0 and Early G1","Insulin receptor signalling cascade","Oxidative Stress Induced Senescence","Regulation of TP53 Activity","Gastrin-CREB signalling pathway via PKC and MAPK","Activa
tion of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","Anti-inflammatory response favouring Leishmania parasite infection","SARS-CoV-1 Genome Repli
cation and Transcription","Centrosome maturation","VEGF binds to VEGFR leading to receptor dimerization","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","The role of Nef in HIV-
1 replication and disease pathogenesis","Signalling to ERKs","Leishmania phagocytosis","MyD88 cascade initiated on plasma membrane","FGFR1 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K
/AKT Signaling","Interleukin-15 signaling","Sema4D in semaphorin signaling","Interleukin-2 signaling","IRS-mediated signalling","Regulation of TP53 Activity through Phosphorylation","EGFR Transactivat
ion by Gastrin","APC/C:Cdc20 mediated degradation of mitotic proteins","CD163 mediating an anti-inflammatory response","Replication of the SARS-CoV-1 genome","Loss of proteins required for interphase 
microtubule organization from the centrosome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Prolonged ERK activation events","FCGR3A-mediated phagoc
ytosis","MAP kinase activation","Signaling by activated point mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","ADORA2B mediated anti-inflammatory cytokines production","Sign
alling to RAS","PI3K Cascade","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-re
gulation","ARMS-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation"}

> <broad_targets>
{PLK1,PLK3}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{GW843682X,660868-91-7,660868917,"GW 843682X",GW843682,GW-843682X,C22H18F3N3O4S,Kinome_3462,Kinome3462,Kinome-3462,"Kinome 3462","thiophene deriv., 20",MLS006010260,"BMCL191018 Compound 2",CHEMBL51449
9,SCHEMBL1286884,BDBM25120,CHEBI:91334,DTXSID80431373,BCPP000216,HMS3265C07,HMS3265C08,HMS,2977}

> <pdid>
PD003624

> <targets>
{"Polo-like Kinase",PLK}

> <classes>
{}

> <pubchem_cids>
{9826308}

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
   19.3044    0.3750    0.0000 1/2 0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
   16.7992   -0.2972    0.0000 C   0  0
   16.8044   -1.7972    0.0000 C   0  0
   15.5080   -2.5517    0.0000 C   0  0
   14.2063   -1.8063    0.0000 C   0  0
   14.2011   -0.3062    0.0000 C   0  0
   15.4976    0.4483    0.0000 C   0  0
   12.9076   -2.5585    0.0000 N   0  0
   11.6063   -1.8108    0.0000 C   0  0
   11.6063   -0.3108    0.0000 N   0  0
   10.3072    0.4392    0.0000 C   0  0
   10.3041    1.9400    0.0000 O   0  0
    9.0033    2.6886    0.0000 C   0  0
    8.9980    4.1886    0.0000 C   0  0
    7.6964    4.9341    0.0000 C   0  0
    6.4000    4.1796    0.0000 C   0  0
    6.4052    2.6796    0.0000 C   0  0
    7.7068    1.9341    0.0000 C   0  0
    9.0082   -0.3108    0.0000 N   0  0
    9.0082   -1.8108    0.0000 C   0  0
    7.8939   -2.8138    0.0000 N   0  0
    8.5040   -4.1841    0.0000 C   0  0
    9.9958   -4.0273    0.0000 N   0  0
   10.3072   -2.5608    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 15  1  0
 30 26  2  0
A    1
1/2
M  END
> <name>
CCI_2022

> <id>
29813

> <plate>
HYCPK24639

> <well>
F6

> <supplier_cmpd_name>
MRS-3777 (hemioxalate)

> <ctcr_id>
15001

> <supplier_cmpd_id>
HY-110037

> <smiles>
['1/2'].OC(=O)C(=O)O.C1CCC(CC1)Nc2nc(Oc3ccccc3)nc4nc[nH]c24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110037,"MRS-3777 (hemioxalate)","MRS-3777 (hemioxalate)"}

> <pdid>

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
   -9.0893   -0.7771    0.0000 O   0  0
  -10.4010    1.4661    0.0000 N   0  0
  -11.7502    0.8404    0.0000 C   0  0
  -12.7578    1.9516    0.0000 C   0  0
  -12.0123    3.2533    0.0000 C   0  0
  -10.5440    2.9465    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.7508   -7.4791    0.0000 C   0  0
   -4.2191   -7.7859    0.0000 N   0  0
   -4.9646   -6.4843    0.0000 C   0  0
   -3.9570   -5.3730    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20  7  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
CCI_2022

> <id>
29814

> <plate>
HYCPK24643

> <well>
J16

> <supplier_cmpd_name>
BX-912

> <ctcr_id>
11409

> <supplier_cmpd_id>
HY-11005

> <smiles>
Brc1cnc(Nc2cc(NC(=O)N3CCCC3)ccc2)nc1NCCc1cnc[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CDK2,CHEK1,GSK3B,KDR,PDK1,PDPK1}

> <broad_moa>
{"pyruvate dehydrogenase kinase inhibitor"}

> <synonyms>
{BRD-K49669041-001-01-9,BRDK49669041001019,Q27075611,BX-912,BX912,702674-56-4,702674564,"BX 912",C20H23BrN8O,"CID 11754511",cc-391,cc391,MLS006011015,GTPL8007,SCHEMBL3869633,CHEMBL3916849,SCHEMBL15825
412,BDBM17052,CHEBI:91357,AOB2905,DTXSID30471901,EX-A945,EXA945,SYN1027,BCPP000309,HMS3244G1,T1837}

> <pdid>

> <targets>
{CDK2/CyclinE,Chk1,PDK1,PKA,VEGFR2?(KDR)}

> <classes>
{Angiogenesis,"Cell Cycle/Checkpoint","GPCR/G Protein","PI3K/Akt/mTOR signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{11754511}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   10.3971   -2.9985    0.0000 O   0  5
    9.0967   -3.7463    0.0000 N   0  3
    9.0946   -5.2463    0.0000 O   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
    1.2917    8.2508    0.0000 C   0  0
    1.2926    9.7508    0.0000 F   0  0
    2.5905    7.5004    0.0000 F   0  0
    2.5911    9.0002    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 10  1  0
 30 26  2  0
  7 31  1  0
 31 32  2  0
 32  4  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
29815

> <plate>
HYCPK24634

> <well>
A5

> <supplier_cmpd_name>
TNP

> <ctcr_id>
3765

> <supplier_cmpd_id>
HY-110079

> <smiles>
[O-][N+](=O)c1ccc(CNc2nc(NCc3cccc(c3)C(F)(F)F)nc4[nH]cnc24)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IP3K Inhibitor",519178-28-0,519178280,TNP,CHEMBL467591,"Purine, 5","IP6K1 inhibitor TNP","Inositol-1,4,5-trisphosphate 3-Kinase Inhibitor","Inositol1,4,5trisphosphate 3Kinase Inhibitor","N2-(m-Trifl
uorobenzyl), N6-(p-nitrobenzyl)purine","N2(mTrifluorobenzyl), N6(pnitrobenzyl)purine",SCHEMBL14234675,SCHEMBL14235423,BDBM82310,DTXSID60587903,HMS3229H05,"EMD 406170",406170}

> <pdid>

> <targets>
{IP3K Inhibitor,Others}

> <classes>
{Others}

> <pubchem_cids>
{16760513}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -5.1932   -3.0031    0.0000 O   0  0
   -6.4957   -0.7554    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  3  1  0
 17 18  2  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <name>
CCI_2022

> <id>
29816

> <plate>
HYCPK24641

> <well>
B5

> <supplier_cmpd_name>
A-484954

> <ctcr_id>
15275

> <supplier_cmpd_id>
HY-110096

> <smiles>
CCN1C(=O)N(C2CC2)c3nc(N)c(cc3C1=O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110096,A-484954,A-484954}

> <pdid>
PD069844

> <targets>
{Autophagy,CaMK}

> <classes>
{Autophagy,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    5.5505   -4.4276    0.0000 N   0  0
    4.0505   -4.4250    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7883   -8.3192    0.0000 C   0  0
    0.2883   -8.3139    0.0000 N   0  0
   -0.4572   -7.0123    0.0000 C   0  0
   -1.9580   -7.0040    0.0000 N   0  0
   -2.7020   -5.7006    0.0000 C   0  0
   -4.2028   -5.6923    0.0000 C   0  0
   -4.9469   -4.3889    0.0000 C   0  0
   -6.4469   -4.3784    0.0000 C   0  0
   -7.1878   -3.0742    0.0000 C   0  0
   -6.4288   -1.7804    0.0000 C   0  0
   -4.9289   -1.7908    0.0000 N   0  0
   -4.1879   -3.0950    0.0000 C   0  0
    0.2973   -5.7159    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  8 18  2  0
 18  4  1  0
  3 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  1  0
M  END
> <name>
CCI_2022

> <id>
29817

> <plate>
HYCPK24644

> <well>
F8

> <supplier_cmpd_name>
AS601245

> <ctcr_id>
15668

> <supplier_cmpd_id>
HY-11010

> <smiles>
N#CC(c1ccnc(NCCc2cccnc2)n1)c3nc4ccccc4s3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-11010,AS601245,AS601245}

> <pdid>
PD005244

> <targets>
{JNK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    8.4144    2.6663    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 N   0  0
    2.9145    5.5361    0.0000 C   0  0
    3.6690    6.8325    0.0000 C   0  0
    5.1690    6.8273    0.0000 C   0  0
    5.9144    5.5257    0.0000 C   0  0
    5.1599    4.2293    0.0000 C   0  0
    3.6599    4.2345    0.0000 C   0  0
    2.6531    3.1237    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  6  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21  2  1  0
M  END
> <name>
CCI_2022

> <id>
29818

> <plate>
HYCPK24644

> <well>
C6

> <supplier_cmpd_name>
NS8593 (hydrochloride)

> <ctcr_id>
15641

> <supplier_cmpd_id>
HY-110105

> <smiles>
Cl.C1C[C@@H](Nc2nc3ccccc3[nH]2)c4ccccc4C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110105,"NS8593 (hydrochloride)","NS8593 (hydrochloride)"}

> <pdid>
PD048689

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    0.9513   -6.4982    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 S   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
   -0.0436   -3.3826    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14  2  1  0
 14 15  2  0
M  END
> <name>
CCI_2022

> <id>
29819

> <plate>
HYCPK24643

> <well>
J3

> <supplier_cmpd_name>
TDZD-8

> <ctcr_id>
3784

> <supplier_cmpd_id>
HY-11012

> <smiles>
CN1SC(=O)N(Cc2ccccc2)C1=O

> <pd_targets>
{GSK3A,GSK3B,RORC,FFP,REP,CCNB1,CCNB2,CCNB3,CDK1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Nuclear receptor",Transferase,"Protein Kinase","Nuclear hormone receptor subfamily 1","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F",
"CMGC protein kinase GSK family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Anti-infective targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphan
s","Viral protein targets","Glycogen synthase kinase (GSK) family","Coronavirus (CoV) proteins","GSK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","SARS-CoV-1 Infection","Transcriptional regulati
on by RUNX3","SARS-CoV-2 Infection","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-2 Genome Replication and Transcription","Replicatio
n of the SARS-CoV-1 genome","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DZD,TDZD-8,TDZD8,327036-89-5,327036895,"4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione","4Benzyl2methyl1,2,4thiadiazolidine3,5dione","GSK-3beta Inhibitor I","GSK3beta Inhibitor I","TDZD 8","1,2,4-
Thiadiazolidine-3,5-dione, 2-methyl-4-(phenylmethyl)-","1,2,4Thiadiazolidine3,5dione, 2methyl4(phenylmethyl)","NP 01139",MFCD04973552,"GSK-3beta Inhibitor I;NP 01139","GSK3beta Inhibitor I;NP 01139",t
hiadiazolidinone-8,thiadiazolidinone8,1,2,T6187,"EMD 361540",361540}

> <pdid>
PD013035

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{4124851}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -9.0651   -3.8662    0.0000 O   0  0
  -10.0641   -2.7461    0.0000 C   0  0
  -11.5338   -3.0503    0.0000 C   0  0
  -12.5328   -1.9303    0.0000 N   0  0
  -14.0016   -2.2343    0.0000 C   0  0
  -12.0621   -0.5061    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 N   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 16  1  0
 14 28  1  0
 28 10  1  0
 28 29  2  0
 29  6  1  0
M  END
> <name>
CCI_2022

> <id>
29820

> <plate>
HYCPK24637

> <well>
J3

> <supplier_cmpd_name>
DSR-6434

> <ctcr_id>
14720

> <supplier_cmpd_id>
HY-110120

> <smiles>
CCCCNc1nc(N)c2NC(=O)N(Cc3ccc(OCCN(C)C)nc3)c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110120,DSR-6434,DSR-6434}

> <pdid>
PD038258

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 S   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 S   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.4190   -6.2413    0.0000 C   0  0
    2.6325   -7.1230    0.0000 C   0  0
    3.8460   -6.2414    0.0000 N   0  0
    3.3825   -4.8148    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
CCI_2022

> <id>
29821

> <plate>
HYCPK24641

> <well>
M8

> <supplier_cmpd_name>
NU9056

> <ctcr_id>
15341

> <supplier_cmpd_id>
HY-110127

> <smiles>
S(Sc1ccns1)c2ccns2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110127,NU9056,NU9056}

> <pdid>
PD069605

> <targets>
{Apoptosis,Histone Acetyltransferase}

> <classes>
{Apoptosis,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -1.0545   -3.6773    0.0000 C   0  0
   -0.8588   -5.1645    0.0000 C   0  0
   -1.8329   -6.3038    0.0000 C   0  0
   -1.3322   -7.7178    0.0000 C   0  0
    0.1426   -7.9912    0.0000 C   0  0
    1.1169   -6.8506    0.0000 C   0  0
    0.6160   -5.4379    0.0000 C   0  0
    1.3318   -4.1197    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 10  1  0
M  END
> <name>
CCI_2022

> <id>
29822

> <plate>
HYCPK24641

> <well>
K6

> <supplier_cmpd_name>
ZSET1446

> <ctcr_id>
15329

> <supplier_cmpd_id>
HY-11013

> <smiles>
O=C1N=C2C=CC=CN2C13Cc4ccccc4C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ST-101,HY-11013,ZSET1446,ZSET1446}

> <pdid>
PD058515

> <targets>
{Calcium Channel,nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    8.8982    3.4445    0.0000 Cl  0  0
    6.3982    3.4445    0.0000 Cl  0  0
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -6.9650    8.6133    0.0000 C   0  0
   -8.4645    8.6529    0.0000 N   0  0
   -6.1814    9.8924    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <name>
CCI_2022

> <id>
29823

> <plate>
HYCPK24641

> <well>
L14

> <supplier_cmpd_name>
Furamidine (dihydrochloride)

> <ctcr_id>
15333

> <supplier_cmpd_id>
HY-110137

> <smiles>
Cl.Cl.NC(=N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(=N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DB75 (dihydrochloride)","NSC 305831 (dihydrochloride)",HY-110137,"Furamidine (dihydrochloride)","Furamidine (dihydrochloride)"}

> <pdid>
PD032605

> <targets>
{Histone Methyltransferase,Parasite,Phosphodiesterase (PDE)}

> <classes>
{Anti-infection,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   10.4044   -2.9587    0.0000 C   0  0
    9.1106   -3.7177    0.0000 C   0  0
    9.1210   -5.2177    0.0000 C   0  0
    7.8272   -5.9767    0.0000 C   0  0
    6.5230   -5.2357    0.0000 C   0  0
    5.2292   -5.9948    0.0000 C   0  0
    6.5125   -3.7357    0.0000 C   0  0
    5.2090   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0
   -4.0195    1.4524    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.8064   -2.9768    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 17  1  0
 29 24  1  0
  7 30  2  0
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
29824

> <plate>
HYCPK24639

> <well>
F14

> <supplier_cmpd_name>
TC-G 1005

> <ctcr_id>
14995

> <supplier_cmpd_id>
HY-110173

> <smiles>
Cc1ccc(C)c(Oc2ccncc2C(=O)N3CCN(C4CC4)c5ccccc35)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110173,"TC-G 1005","TC-G 1005"}

> <pdid>
PD038188

> <targets>
{GPCR19}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7911    6.0075    0.0000 C   0  0
    9.1416    5.3847    0.0000 N   0  0
   10.1469    6.4980    0.0000 O   0  0
    9.3989    7.7973    0.0000 C   0  0
    9.8644    9.2232    0.0000 C   0  0
    8.8623   10.3393    0.0000 C   0  0
    9.3278   11.7652    0.0000 F   0  0
    7.3946   10.0295    0.0000 C   0  0
    6.9291    8.6036    0.0000 C   0  0
    7.9312    7.4874    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  3
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
29825

> <plate>
HYCPK24641

> <well>
M6

> <supplier_cmpd_name>
Risperidone

> <ctcr_id>
4092

> <supplier_cmpd_id>
HY-11018

> <smiles>
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1

> <pd_targets>
{HTR3A,ADRB2,HTR1A,HTR1B,SCN10A,HTR2A,DRD2,DRD3,ADRA1A,ADRA1B,ADRA1D,HRH1,ADRA2C,SLC6A4,CYP2C19,PMP22,CYP2D6,HTR2C,ALB,HTR2B,GABRA1,KCNH2,HTR6,CHRM1,HTR1D,SLC6A3,ADRA2B,CACNA1C,CHRM2,TBXA2R,HTR7,H1-0,
HTR1E,DRD4,GLRA1,GSC2,ADRA2A,NET,TSHR,CHRM3,CHRM4,CHRM5,SIGMAR1,HTR1F,ARRB1,ADRB1,CCKBR,OPRK1,DRD5,OPRD1,HTR5A,CCK,CYSLTR1,OPRM1,TAC1,SLC22A2,SLC47A1,HRH2,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Transporter,Enzyme,"Unclassified protein","Secreted protein","Other nuclear protein","Ligand-gated ion channel","Family A G protein-coupled receptor","Voltage-gated 
ion channel","Electrochemical transporter","Cytochrome P450",Transferase,"5HT3 receptor","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","
Cytochrome P450 family 2","GABA-A receptor","Potassium channels","Voltage-gated calcium channel","Glycine receptor","Peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter tran
sporter family","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Voltage-gated potassium channel","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Short peptide receptor (
family A GPCR)","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Adrenergic receptor","Serotonin receptor","Dopamine receptor","His
tamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Acetylcholine receptor","Prostanoid receptor","Cholecystokinin receptor","Opioid receptor","Leukotriene receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,Enzymes,"Other protein targets","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carriers","Cyto
chrome P450","Sigma receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"5-Hydroxytryptamine receptors","Voltage-gated sodium channels","Dopamine receptors","Histamine receptors","SLC6 neurotransmit
ter transporter family","CYP2 family: drug metabolising subset","GABA<sub>A</sub> receptors","Potassium channels","Acetylcholine receptors (muscarinic)","Voltage-gated calcium channels","Prostanoid re
ceptors","Glycine receptors","Glycoprotein hormone receptors","Cholecystokinin receptors","Opioid receptors","Leukotriene receptors","SLC22 family of organic cation and anion transporters","SLC47 fami
ly of multidrug and toxin extrusion transporters","Monoamine transporter subfamily","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Developmental Biology",Metabolism,"Muscle contraction","Cellular responses to external stimuli","Gene expression (Transcription)","Transport of small 
molecules","Transmission across Chemical Synapses","Infectious disease","Signaling by GPCR","Nervous system development","Biological oxidations","Metabolism of lipids","Cardiac conduction","Disorders 
of transmembrane transporters","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","SLC-mediated transme
mbrane transport","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","GPCR ligand binding","Axon guidance","Neurotransmitter clearance","Phase I - Functionalizati
on of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Phase 3 - rapid repolarisation","SLC transporter disorders","Cellular Senescence","SARS-CoV 
Infections","Oncogenic MAPK signaling","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania parasite gr
owth and survival","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt met
abolism","GABA receptor activation","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","NCAM signaling for neurite out-growth","DNA Damage/Telomere Stress Induced Senescence","Potential
 therapeutics for SARS","Signaling by RAS mutants","G alpha (q) signalling events","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Organic cation/anion/zwitterion transport","An
ti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Interaction between L1 and Ankyrins",Xenobiotics,"Recycling of bile acids and salts","NCAM1 interact
ions","Eicosanoid ligand-binding receptors","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Signaling downstream of RAS mutants","Gastrin-CREB signalling pathway via PKC and MAPK","M
ECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin r
eceptors","Dopamine receptors","Histamine receptors",Adrenoceptors,"CYP2E1 reactions","Muscarinic acetylcholine receptors","Prostanoid ligand receptors","LTC4-CYSLTR mediated IL4 production","G-protei
n activation","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW102,risperidone,106266-06-2,106266062,Risperidal,Risperdal,Rispolept,"Risperdal Consta",Risperin,Rispolin,Sequinan,Apexidone,Risperidonum,Risperidona,"Risperdal M-Tab","Risperdal MTab",Belivon,P
sychodal,Spiron,"R 64 766",C23H27FN4O2,UNII-L6UH7ZF8HC,UNIIL6UH7ZF8HC,"R 64766",R-64766,R64766,"R 64",7,T0351,SAM001246595,Prestw-1029,CPD000466323,Risperidone}

> <pdid>
PD000218

> <targets>
{5-HT Receptor,Dopamine Receptor,P-glycoprotein}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5073}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -0.2290   -5.5067    0.0000 F   0  0
   -0.6913   -4.0797    0.0000 C   0  0
   -2.1584   -3.7671    0.0000 F   0  0
   -1.6957   -5.1937    0.0000 F   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5972    1.5031    0.0000 S   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18  5  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
29826

> <plate>
HYCPK24640

> <well>
L3

> <supplier_cmpd_name>
R-7050

> <ctcr_id>
12409

> <supplier_cmpd_id>
HY-110203

> <smiles>
FC(F)(F)c3nnc2c(nc1ccc(Cl)cc1n23)Sc4ccccc4

> <pd_targets>
{LMNA,NPSR1,CYP2C9,ALDH1A1,CYP2C19,CYP1A2,PAX8}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,"Peptide receptor (family A GPCR)","Cytochrome P450 fa
mily 2","Cytochrome P450 family 1","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 2C19"
,"Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,Mitotic,"Infectious disease","Biological oxidations","M Phase","Leishmania infection","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Leis
hmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiot
ics,"Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nu
clear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{705,R-7050,R7050,303997-35-5,303997355,"R 7050","TNF-alpha Antagonist III, R-7050","TNFalpha Antagonist III, R7050",SMR000169297,Bionet1_000448,Bionet1000448,Bionet1-000448,"Bionet1 000448",MLS000543
328,CHEMBL1440293,SCHEMBL12058463,HMS569C10,HMS2417I09,ZINC1400776,s6643,AKOS005079822,MCULE-5915331527,MCULE5915331527,NCGC00387493-01,NCGC0038749301,HY-110203,HY110203,AK00779469,CS-0033,CS0033,T463
7}

> <pdid>
PD015671

> <targets>
{TNF-¦Á,TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
{1486608}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1969    1.5004    0.0000 C   0  0
   -6.4959    2.2504    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1969   -1.5004    0.0000 C   0  0
   -6.4959   -2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15  8  1  0
 15 16  2  0
 16  5  1  0
 13 17  1  0
 17 18  3  0
M  END
> <name>
CCI_2022

> <id>
29827

> <plate>
HYCPK24642

> <well>
O12

> <supplier_cmpd_name>
BRD9876

> <ctcr_id>
8311

> <supplier_cmpd_id>
HY-110208

> <smiles>
CC(C)(C)c1ccc2cc(C#N)c(cc2c1)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KIF11}

> <broad_moa>
{"kinesin inhibitor"}

> <synonyms>
{270382,32703-82-5,32703825,"6-(tert-butyl)naphthalene-2,3-dicarbonitrile","6(tertbutyl)naphthalene2,3dicarbonitrile","6-tert-Butyl-2,3-naphthalenedicarbonitrile","6tertButyl2,3naphthalenedicarbonitri
le","6-tert-butylnaphthalene-2,3-dicarbonitrile","6tertbutylnaphthalene2,3dicarbonitrile",BRD9876,"BRD 9876",MFCD00209558,ACMC-20alxn,ACMC20alxn,Maybridge4_000492,Maybridge4000492,Maybridge4-000492,"M
aybridge4 000492",SCHEMBL1893774,CHEMBL4303295,CHEBI,5454,425265}

> <pdid>
PD003629

> <targets>
{Kinesin,Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{613000}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -6.4984    5.2463    0.0000 C   0  0
   -7.8008    5.9919    0.0000 N   0  0
   -9.0983    5.2376    0.0000 C   0  0
   -9.0933    3.7376    0.0000 O   0  0
  -10.4008    5.9833    0.0000 N   0  0
  -11.6983    5.2289    0.0000 S   0  0
  -10.3969    4.4831    0.0000 O   0  0
  -11.6933    3.7289    0.0000 O   0  0
  -13.0008    5.9746    0.0000 C   0  0
  -14.3498    5.3486    0.0000 C   0  0
  -15.3576    6.4596    0.0000 C   0  0
  -14.6123    7.7614    0.0000 C   0  0
  -15.2274    9.1295    0.0000 Cl  0  0
  -13.1440    7.4549    0.0000 S   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -5.1957    2.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  5  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 27  1  0
 19 33  1  0
 33 34  2  0
 34 16  1  0
M  END
> <name>
CCI_2022

> <id>
29828

> <plate>
HYCPK24639

> <well>
P9

> <supplier_cmpd_name>
Elinogrel

> <ctcr_id>
15105

> <supplier_cmpd_id>
HY-11021

> <smiles>
CNc1cc2NC(=O)N(C(=O)c2cc1F)c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PRT060128,HY-11021,Elinogrel,Elinogrel}

> <pdid>
PD038577

> <targets>
{P2Y Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 N   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  6  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
29829

> <plate>
HYCPK24634

> <well>
M13

> <supplier_cmpd_name>
HFI-142

> <ctcr_id>
14205

> <supplier_cmpd_id>
HY-110259

> <smiles>
CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c3cccnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110259,HFI-142,HFI-142}

> <pdid>
PD079843

> <targets>
{Aminopeptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -8.5414    0.2909    0.0000 C   0  0
   -9.1445   -1.0825    0.0000 C   0  0
   -8.2567   -2.2915    0.0000 C   0  0
   -6.7657   -2.1272    0.0000 C   0  0
   -6.1626   -0.7538    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8154    4.6596    0.0000 C   0  0
   -6.3078    4.8181    0.0000 C   0  0
   -7.0373    6.1142    0.0000 O   0  0
   -8.5042    5.8010    0.0000 C   0  0
   -8.6596    4.3090    0.0000 C   0  0
   -7.2888    3.7002    0.0000 C   0  0
   -9.6204    6.8041    0.0000 C   0  0
  -11.0074    6.2282    0.0000 C   0  0
  -12.1953    7.1441    0.0000 C   0  0
  -11.9961    8.6308    0.0000 C   0  0
  -10.6089    9.2017    0.0000 C   0  0
   -9.4210    8.2858    0.0000 C   0  0
   -8.0337    8.8562    0.0000 F   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 20 34  1  0
 34 10  1  0
 34 35  2  0
M  END
> <name>
CCI_2022

> <id>
29830

> <plate>
HYCPK24643

> <well>
A3

> <supplier_cmpd_name>
GS143

> <ctcr_id>
15507

> <supplier_cmpd_id>
HY-110261

> <smiles>
OC(=O)c1ccc(cc1)N2N=C(Cc3ccccc3)\C(=C/c4oc(cc4)c5ccccc5F)\C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110261,GS143,GS143}

> <pdid>
PD038138

> <targets>
{E1/E2/E3 Enzyme,IKK,NF-ºB}

> <classes>
{Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9046    0.7483    0.0000 C   0  0
   -5.2059    1.4943    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
29831

> <plate>
HYCPK24635

> <well>
F5

> <supplier_cmpd_name>
Ogerin

> <ctcr_id>
14325

> <supplier_cmpd_id>
HY-110279

> <smiles>
Nc1nc(NCc2ccccc2)nc(n1)c3ccccc3CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110279,Ogerin,Ogerin}

> <pdid>
PD039476

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -0.3298    6.2307    0.0000 C   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -3.5322    6.9018    0.0000 C   0  0
   -5.0256    7.0513    0.0000 S   0  0
   -5.6433    8.4182    0.0000 O   0  0
   -5.9009    5.8332    0.0000 O   0  0
   -6.5182    7.2001    0.0000 C   0  0
   -3.6607    4.2349    0.0000 N   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -2.9513    1.6528    0.0000 C   0  0
   -2.5852    0.2835    0.0000 C   0  0
   -4.0207    0.7188    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
  4 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 23 24  1  0
 24 25  3  0
M  END
> <name>
CCI_2022

> <id>
29832

> <plate>
HYCPK24635

> <well>
F19

> <supplier_cmpd_name>
PF-02413873

> <ctcr_id>
14321

> <supplier_cmpd_id>
HY-11028

> <smiles>
Cc1cc(Oc2c(C)n(CS(=O)(=O)C)nc2C3CC3)cc(C)c1C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-2413873,HY-11028,PF-02413873,PF-02413873}

> <pdid>
PD132301

> <targets>
{Progesterone Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    5.2059   -2.9909    0.0000 F   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
29833

> <plate>
HYCPK24634

> <well>
C3

> <supplier_cmpd_name>
BAM 15

> <ctcr_id>
14086

> <supplier_cmpd_id>
HY-110284

> <smiles>
Fc1ccccc1Nc2nc3nonc3nc2Nc4ccccc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110284,"BAM 15","BAM 15"}

> <pdid>
PD017708

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    3.8447  -10.1443    0.0000 C   0  0
    5.2668  -10.6212    0.0000 C   0  0
    5.7254  -12.0494    0.0000 N   0  0
    7.2254  -12.0546    0.0000 C   0  0
    7.6938  -10.6297    0.0000 C   0  0
    9.1177  -10.1637    0.0000 N   0  3
   10.2352  -11.1643    0.0000 O   0  0
    9.4259   -8.6957    0.0000 O   0  5
    6.4833   -9.7656    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 Cl  0  0
   -0.0090   -4.4951    0.0000 Cl  0  0
    1.2873   -5.2494    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  CHG  2   6   1   8  -1
M  END
> <name>
CCI_2022

> <id>
29834

> <plate>
HYCPK24638

> <well>
B14

> <supplier_cmpd_name>
Apcin

> <ctcr_id>
14802

> <supplier_cmpd_id>
HY-110287

> <smiles>
Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc2ncccn2)C(Cl)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110287,Apcin,Apcin}

> <pdid>
PD039468

> <targets>
{APC}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    3.9011   -3.7445    0.0000 C   0  0
    5.1998   -2.9940    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 N   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -1.3002   -3.7488    0.0000 C   0  0
   -0.0102   -7.5017    0.0000 C   0  0
    1.2863   -8.2560    0.0000 O   0  0
   -1.3122   -8.2482    0.0000 C   0  0  1  0  0  0
   -1.3193   -9.7490    0.0000 C   0  0
   -0.0237  -10.5064    0.0000 C   0  0
    1.2780   -9.7608    0.0000 C   0  0
    2.5745  -10.5151    0.0000 C   0  0
    2.5695  -12.0151    0.0000 C   0  0
    3.8660  -12.7695    0.0000 Cl  0  0
    1.2679  -12.7608    0.0000 C   0  0
   -0.0286  -12.0064    0.0000 C   0  0
   -1.3301  -12.7521    0.0000 Cl  0  0
   -2.6079   -7.4908    0.0000 N   0  0
   -3.9122   -8.2334    0.0000 C   0  0
   -3.9207   -9.7333    0.0000 O   0  0
   -5.2079   -7.4760    0.0000 N   0  0
   -6.5638   -8.0869    0.0000 C   0  0
   -7.5592   -6.9648    0.0000 C   0  0
   -6.7996   -5.6713    0.0000 C   0  0
   -5.3347   -5.9941    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    7.8525   -1.3573    0.0000 C   0  0
    8.8523   -0.2391    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 38  1  0
M  END
> <name>
CCI_2022

> <id>
29835

> <plate>
HYCPK24637

> <well>
I18

> <supplier_cmpd_name>
SNT-207858 (free base)

> <ctcr_id>
14708

> <supplier_cmpd_id>
HY-11030A

> <smiles>
CC[C@H](COc1cccnc1C2CCN(CC2)C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)N4CCCC4)N5CCCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-11030A,"SNT-207858 (free base)","SNT-207858 (free base)"}

> <pdid>
PD054217

> <targets>
{Melanocortin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -2.6039    2.9994    0.0000 C   0  0
   -3.9039    3.7494    0.0000 C   0  0
   -5.2039    2.9994    0.0000 C   0  0
   -5.3392    1.5182    0.0000 C   0  0
   -6.8059    1.2038    0.0000 C   0  0
   -7.5581    2.5016    0.0000 C   0  0
   -6.5564    3.6180    0.0000 N   0  0
   -6.8621    5.0865    0.0000 C   0  0
   -1.3025    5.2502    0.0000 C   0  0
   -0.0025    6.0002    0.0000 C   0  0
   -0.0011    7.5010    0.0000 C   0  0
    1.2989    8.2511    0.0000 C   0  0
    2.5962    7.4980    0.0000 C   0  0
    3.8970    8.2450    0.0000 C   0  0
    3.9005    9.7450    0.0000 C   0  0
    2.6033   10.4980    0.0000 C   0  0
    1.3025    9.7511    0.0000 C   0  0
    0.0052   10.5042    0.0000 F   0  0
    1.2960    5.2494    0.0000 C   0  0
    7.6990    4.8918    0.0000 O   0  0
    7.6990    3.3918    0.0000 C   0  0
    6.3997    2.6422    0.0000 O   0  0
    8.9990    2.6418    0.0000 C   0  0
   10.2990    3.3918    0.0000 C   0  0
   11.5990    2.6418    0.0000 C   0  0
   12.8983    3.3914    0.0000 O   0  0
   11.5990    1.1418    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 25 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
29836

> <plate>
HYCPK24637

> <well>
H19

> <supplier_cmpd_name>
VUF11207 (fumarate)

> <ctcr_id>
14698

> <supplier_cmpd_id>
HY-110318

> <smiles>
COc1cc(cc(OC)c1OC)C(=O)N(CCC2CCCN2C)C\C(=C\c3ccccc3F)\C.OC(=O)\C=C\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110318,"VUF11207 (fumarate)","VUF11207 (fumarate)"}

> <pdid>

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.2149   -3.8587    0.0000 C   0  0
    1.6377   -6.4987    0.0000 C   0  0
    1.1355   -7.9069    0.0000 C   0  0
    2.1078   -9.0491    0.0000 C   0  0
    3.5831   -8.7781    0.0000 C   0  0
    4.0861   -7.3650    0.0000 C   0  0
    3.1138   -6.2228    0.0000 C   0  0
    4.5560   -9.9210    0.0000 C   0  0
    4.0538  -11.3344    0.0000 F   0  0
    6.0312   -9.6496    0.0000 F   0  0
    5.5288  -11.0627    0.0000 F   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  6 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  2  24   1  26  -1
M  END
> <name>
CCI_2022

> <id>
29837

> <plate>
HYCPK24637

> <well>
H17

> <supplier_cmpd_name>
CU-T12-9

> <ctcr_id>
14696

> <supplier_cmpd_id>
HY-110353

> <smiles>
CNc1ccc(cc1n2cnc(c2)c3ccc(cc3)C(F)(F)F)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110353,CU-T12-9,CU-T12-9}

> <pdid>
PD016463

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.3273   -7.4917    0.0000 N   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 S   0  0
   -3.9020    3.7494    0.0000 S   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -3.9052    8.2503    0.0000 C   0  0
   -5.2042    7.5002    0.0000 C   0  0
   -6.5033    8.2502    0.0000 C   0  0
   -7.8023    7.5002    0.0000 C   0  0
   -7.8022    6.0002    0.0000 C   0  0
   -6.5032    5.2502    0.0000 N   0  0
   -5.2042    6.0002    0.0000 C   0  0
   -9.1036    8.2478    0.0000 C   0  0
   -9.1063    9.7478    0.0000 O   0  0
  -10.4023    7.4955    0.0000 N   0  0
  -11.7036    8.2432    0.0000 C   0  0
  -13.0022    7.4909    0.0000 C   0  0
  -14.3036    8.2386    0.0000 C   0  0
  -15.6549    7.6175    0.0000 N   0  0
  -16.6587    8.7322    0.0000 C   0  0
  -15.9087   10.0313    0.0000 C   0  0
  -14.4415    9.7195    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  1  0
 15 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 14  1  0
 41 42  2  0
 42 11  1  0
M  END
> <name>
CCI_2022

> <id>
29838

> <plate>
HYCPK24634

> <well>
K5

> <supplier_cmpd_name>
Capzimin

> <ctcr_id>
14189

> <supplier_cmpd_id>
HY-110404

> <smiles>
O=C(NCCc1nccs1)c2cnc3c(SSc4cccc5cc(cnc45)C(=O)NCCc6nccs6)cccc3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110404,Capzimin,Capzimin}

> <pdid>
PD102363

> <targets>
{Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 O   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4995    3.7442    0.0000 N   0  0
    5.1047   -0.0031    0.0000 C   0  0
    5.8532   -1.3039    0.0000 N   0  0
    7.3533   -1.3092    0.0000 C   0  0
    8.0987   -2.6109    0.0000 C   0  0
    7.3442   -3.9073    0.0000 N   0  0
    5.8442   -3.9021    0.0000 C   0  0
    5.0988   -2.6004    0.0000 C   0  0
    8.0901   -5.2096    0.0000 S   0  0
    9.5901   -5.2158    0.0000 O   0  0
    7.3352   -6.5058    0.0000 O   0  0
    8.8350   -6.5116    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
29839

> <plate>
HYCPK24643

> <well>
A15

> <supplier_cmpd_name>
GNE-477

> <ctcr_id>
12168

> <supplier_cmpd_id>
HY-11042

> <smiles>
Cc1c(sc2c1nc(nc2N1CCOCC1)c1cnc(nc1)N)CN1CCN(CC1)S(=O)(=O)C

> <pd_targets>
{MTOR,PIK3CG,PIK3CA,PIK3CB,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Signal Transduction","Immune System","RNA Polymerase II Transcription","Metabolism of lipids","Diseases of signal transduction by growth factor r
eceptors and second messengers","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Generic Transcription Pathway","Phospholipid metabolism","Signaling by FGFR in disease",
"Signaling by Insulin receptor","Signaling by Interleukins","Transcriptional Regulation by TP53","PI Metabolism","Signaling by FGFR1 in disease","Insulin receptor signalling cascade",Interleukin-3,"In
terleukin-5 and GM-CSF signaling","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signal
ing","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GNE-477,GNE477,1032754-81-6,1032754816,"GNE 477",UNII-0E8LA9H0RY,UNII0E8LA9H0RY,0E8LA9H0RY,CHEMBL1091978,C21H28N8O3S2,SCHEMBL1180950,SYN1148,AOB87744,BCP07720,EX-A2063,EXA2063,3701AH,BDBM50315907,s65
16,ZINC43202843,AKOS027420931,CS-3359,CS3359,NCGC00345851-01,NCGC0034585101,NCGC00345851-04,NCGC0034585104,AC-31513,AC31513,AS-16287,AS16287,T3692}

> <pdid>
PD056785

> <targets>
{mTOR,PI3K¦Á,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{25207689}

$$$$
CCI_2022
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    8.9855   -3.0012    0.0000 Cl  0  5
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 N   0  3
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 O   0  0
   -3.8778    2.2624    0.0000 C   0  0
   -3.8816    3.7624    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 23 10  1  0
M  CHG  2   1  -1  17   1
M  END
> <name>
CCI_2022

> <id>
29840

> <plate>
HYCPK24642

> <well>
F9

> <supplier_cmpd_name>
Fingolimod

> <ctcr_id>
1137

> <supplier_cmpd_id>
HY-11063

> <smiles>
[Cl-].CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fingolimod hydrochloride",162359-56-0,FTY720,"Fingolimod HCl",Gilenya,Gilenia,"Fty 720",Fty-720,"Fingolimod (hydrochloride)","Fingolimod (FTY720) HCl","2-Amino-2-(4-octylphenethyl)propane-1,3-diol h
ydrochloride","2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride",UNII-G926EC510T,"FTY720 free base",CHEBI:63112,"2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol hydrochloride","2-am
ino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol;hydrochloride",G926EC510T,MFCD00939512,"Gilenya (TN)","1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, hydrochloride","2-AMINO-2-(2-(4-OCTYL-PHENYL
)-ETHYL)-PROPANE-1,3-DIOL HCL","FTY720 hydrochloride","Fingolimod-d4 Hydrochloride","2-amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride.","2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol, h
ydrochloride","1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, hydrochloride (1:1)","Fingolimod hydrochloride (USAN)","Fingolimod (FTY720)",Imusera,"Fingolimod, HCl","FTY720,Fingolimod",1346604-
90-7,"Fin;limod hydrochloride",PubChem23815,"FTY720 - Fingolimod","Fingolimod HClFTY-720","Epitope ID:156573",SCHEMBL81362,cc-329,MLS006010179,"Fingolimod (FTY-720 HCl)","FTY-720 HYDROCHLORIDE",CHEMBL
544665,FTY-720A,"Fingolimod hydrochloride FTY720",AOB7477,DTXSID00167364,EX-A960,TDI-132,"2-Amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol, HCl",BCPP000225,BCP01808,"Fingolimod hydrochloride (JAN/US
AN)",s5002,AKOS005145784,AC-1929,AM84549,BCP9000705,CCG-265016,CS-0114,KS-1172,AK-33554,HY-12005,SMR004701287,SY057854,AB0018286,DB-014816,A8548,F1018,FT-0643569,SW219384-1,"162359-56-0 (HCl)",EC-000.
2314,A25158,D04187,J10426,W-5231,359F560,SR-01000942237,Q-101363,SR-01000942237-2,Q27132395,"2-(4-octylphenethyl)-2-aminopropane-1,3-diol hydrochloride","2-amino-2-(2-(4-octylphenyl) ethyl)-1,3-propan
ediol hydrochloride","2-Amino-2-(2-(4-octylphenyl)-ethyl)-1,3-propanediol hydrochloride","2-Amino-2-(2-(4-n-octylphenyl)ethyl)propane-1,3-diol Hydrochloride","2-Amino-2-(2-(4-octyl-phenyl)-ethyl)-prop
ane -1,3-diol hydrochloride","2-Amino-2-(2-(4-octyl-phenyl)-ethyl)-propane-1,3-diol hydrochloride",S5002,Fingolimod,"Fingolimod (FTY720) HCl"}

> <pdid>

> <targets>
{S1P Receptor,Bcr-Abl,PKC,S1P,LPL Receptor,PAK}

> <classes>
{GPCR & G Protein,Cell Cycle/DNA Damage,Cytoskeleton,GPCR/G Protein}

> <pubchem_cids>
{57516011,11824109,107969}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
    1.5022   -7.2213    0.0000 F   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 C   0  0
   -5.5231    4.9024    0.0000 O   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
M  END
> <name>
CCI_2022

> <id>
29841

> <plate>
HYCPK24644

> <well>
J17

> <supplier_cmpd_name>
SB 239063

> <ctcr_id>
4949

> <supplier_cmpd_id>
HY-11068

> <smiles>
COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCC(O)CC4

> <pd_targets>
{MAPK14,LCK,MAPK11,PRKCA,MAPK9,EGFR,RAF1,CYP2D6,CYP2C9,CSNK1D,MINK1,KDM4E,MAP4K4,PRKD2,CSNK1A1,CYP2C19,CYP1A2,PRKD3,MAP4K5,RORC,FRK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Kinase,"Cytochrome P450",Eraser,"Nuclear receptor","Protein Kinase","Cytochrome P450 family 2","Lysine demethylase","Cytochrome P450 family 1","Nu
clear hormone receptor subfamily 1","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","TKL protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 2C",
"CK1 protein kinase group","STE protein kinase group","Jumonji domain-containing","CAMK protein kinase group","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","CMGC protein k
inase MAPK family","Tyrosine protein kinase Src family","AGC protein kinase PKC family","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family","Cytochrome P450 2D6","Cytochrome P450 2C9
","CK1 protein kinase CK1 family","STE protein kinase STE20 family","CAMK protein kinase PKD family","Cytochrome P450 2C19","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3
","CMGC protein kinase p38 subfamily","AGC protein kinase PKC alpha subfamily","CMGC protein kinase JNK subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor ki
nases","AGC: Containing PKA",PKG,"PKC families","CYP2 family: drug metabolising subset","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1.14.11.- Histone d
emethylases","CAMK: Calcium/calmodulin-dependent protein kinases","CYP1 family","1F. Retinoic acid-related orphans","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Protein kin
ase C (PKC) family","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","STE20 family","Protein kinase D (PKD) family","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Delta subfamily",
"JNK subfamily","Receptor tyrosine kinases (RTKs)","RAF family","MSN subfamily","KHS subfamily","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System",Disease,"Signal Transduction",Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Innate Immune System","Infectious disease","Signaling
 by GPCR","MAPK family signaling cascades","Biological oxidations",Mitotic,"Cellular responses to stress","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second 
messengers","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Toll-like Receptor Cascades","HIV Infection","GPCR downstream signalling","MAPK1/MAPK3 signaling","Phase I
 - Functionalization of compounds","Mitotic G2-G2/M phases","Cellular Senescence","Sphingolipid metabolism","Signaling by WNT in cancer","Generic Transcription Pathway","PIP3 activates AKT signaling",
"Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","G alpha (i) signalling events","G alpha (q) signalling events","RAF/MAP kinase cascade","Cytochrome P450 - arranged by substra
te type","G2/M Transition","Oxidative Stress Induced Senescence","Sphingolipid de novo biosynthesis","Signaling by AMER1 mutants","Transcriptional regulation by RUNX3","PTEN Regulation","MyD88 cascade
 initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Visual phototransduction","Gastrin-CREB signalling pathway via PKC and MAPK","Negative regulation of MAP
K pathway",Xenobiotics,"Centrosome maturation","Truncations of AMER1 destabilize the destruction complex","RUNX3 Regulates Immune Response and Cell Migration","Regulation of PTEN stability and activit
y","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","The phototransduction cascade","EGFR Transactivation by Gastrin","Negative 
feedback regulation of MAPK pathway","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated 
by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation",Inactivation,"recovery and regulation of the phototransduction cascade","Loss of Nlp from mitotic c
entrosomes","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK14,PTGS2}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"SB 239063",193551-21-2,193551212,SB239063,SB-239063,UNII-HII3DC8CPI,UNIIHII3DC8CPI,CHEMBL97162,HII3DC8CPI,CHEMBL4166018,CHEBI:90681,MFCD03792786,Kinome_3168,Kinome3168,Kinome-3168,"Kinome 3168",Tocr
is-1962,Tocris1962,cc-465,cc465,MLS006010690,SCHEMBL173595,SCHEMBL173596,CHEMBL256835,SCHEMBL4918359,SCHEMBL13933075,CHEBI:91347,"EMD 559404",1962,559404}

> <pdid>
PD013030

> <targets>
{"p38 MAPK","SB 239063"}

> <classes>
{}

> <pubchem_cids>
{5166}

$$$$
CCI_2022
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -3.8185    3.8576    0.0000 C   0  0
   -3.3558    5.2845    0.0000 N   0  0
   -1.8558    5.2854    0.0000 C   0  0
   -0.9735    6.4963    0.0000 N   0  0
    0.5190    6.3382    0.0000 C   0  0
    1.1276    4.9672    0.0000 O   0  0
    1.4029    7.5511    0.0000 C   0  0
    2.8948    7.3953    0.0000 C   0  0
    3.7758    8.6094    0.0000 C   0  0
    3.1649    9.9793    0.0000 C   0  0
    4.0438   11.1959    0.0000 C   0  0
    3.4306   12.5657    0.0000 N   0  0
    4.3095   13.7823    0.0000 C   0  0
    5.8017   13.6290    0.0000 C   0  0
    3.6963   15.1521    0.0000 C   0  0
    4.5747   16.3680    0.0000 C   0  0
    3.0828   16.5209    0.0000 C   0  0
    2.2041   15.3054    0.0000 C   0  0
    1.6730   10.1352    0.0000 C   0  0
    0.7920    8.9212    0.0000 C   0  0
   -1.3914    3.8592    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -6.5065   -5.2274    0.0000 O   0  0
   -5.2189   -7.4837    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 19 28  1  0
 28 29  2  0
 29 16  1  0
 12 30  1  0
 30  9  1  0
  7 31  1  0
 31 32  2  0
 32  3  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
CCI_2022

> <id>
29842

> <plate>
HYCPK24639

> <well>
E22

> <supplier_cmpd_name>
BMS-509744

> <ctcr_id>
14988

> <supplier_cmpd_id>
HY-11092

> <smiles>
COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N4CCN(CC4)C(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-11092,BMS-509744,BMS-509744}

> <pdid>
PD038988

> <targets>
{Itk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    5.2315    1.1941    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0  2  0  0  0
    2.6395    1.8472    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -1.0157    5.5663    0.0000 Cl  0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    9.0322    2.5802    0.0000 O   0  0
    9.0322    1.0802    0.0000 C   0  0
    7.7330    0.3306    0.0000 O   0  0
   10.3322    0.3302    0.0000 C   0  0
   11.6322    1.0802    0.0000 C   0  0
   11.6336    2.5810    0.0000 C   0  0
   10.3351    3.3318    0.0000 O   0  0
   12.9329    3.3306    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
CCI_2022

> <id>
29843

> <plate>
HYCPK24637

> <well>
A20

> <supplier_cmpd_name>
Asenapine (maleate)

> <ctcr_id>
7104

> <supplier_cmpd_id>
HY-11100

> <smiles>
CN1C[C@H]2[C@H](C1)c3cc(Cl)ccc3Oc4ccccc24.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Asenapine maleate",85650-56-2,85650562,Saphris,"Asenapine (maleate)","85650-56-2 (maleate)","85650562 (maleate)",Sycrest,Org-5222,Org5222,"Asenapine maleate (USAN)",Asenapine/,C17H16ClNO.C4H4O4,"EIN
ECS 288-064-8","EINECS 2880648","Saphris (TN)","Asenapine maleate solution","(S,S)-Asenapine Maleate","(S,S)Asenapine Maleate",S,S1283,Asenapine}

> <pdid>

> <targets>
{Adrenergic Receptor,5-HT Receptor,Dopamine Receptor,Histamine Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{6917875}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0173    4.4691    0.0000 C   0  0
   -2.6154    4.4693    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  2  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
29844

> <plate>
HYCPK24635

> <well>
L11

> <supplier_cmpd_name>
2,2,5,7,8-Pentamethyl-6-Chromanol

> <ctcr_id>
14396

> <supplier_cmpd_id>
HY-111024

> <smiles>
Cc1c(C)c2OC(C)(C)CCc2c(C)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PMC,HY-111024,"2,2,5,7,8-Pentamethyl-6-Chromanol","2,2,5,7,8-Pentamethyl-6-Chromanol"}

> <pdid>
PD058227

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    5.3077   -0.6882    0.0000 N   0  0
    4.0197   -1.4569    0.0000 C   0  0  2  0  0  0
    3.2676   -2.7548    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -12.9875   -1.5302    0.0000 C   0  0
  -14.2904   -0.7870    0.0000 O   0  0
  -12.9802   -3.0311    0.0000 N   0  0
  -14.2758   -3.7886    0.0000 C   0  0
  -15.5775   -3.0432    0.0000 C   0  0
  -16.8739   -3.7977    0.0000 C   0  0
  -16.8687   -5.2977    0.0000 C   0  0
  -15.5670   -6.0432    0.0000 C   0  0
  -14.2706   -5.2887    0.0000 C   0  0
  -12.9690   -6.0342    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  2  1  0
  4  5  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
CCI_2022

> <id>
29845

> <plate>
HYCPK24641

> <well>
L4

> <supplier_cmpd_name>
Corin

> <ctcr_id>
15336

> <supplier_cmpd_id>
HY-111048

> <smiles>
N[C@@H]1C[C@H]1c2ccc(NC(=O)CCCc3ccc(cc3)C(=O)Nc4ccccc4N)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111048,Corin,Corin}

> <pdid>
PD120211

> <targets>
{HDAC,Histone Demethylase}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  1  0            999 V2000
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0059   -1.5004    0.0000 C   0  0
   -1.3785   -0.8955    0.0000 O   0  0
    1.2903   -0.7456    0.0000 N   0  0
    2.4080   -1.7447    0.0000 C   0  0
    3.8992   -1.5823    0.0000 C   0  0
    4.7854   -2.7925    0.0000 C   0  0
    4.1805   -4.1651    0.0000 C   0  0
    2.6893   -4.3275    0.0000 C   0  0
    1.8030   -3.1173    0.0000 C   0  0
    5.0672   -5.3760    0.0000 S   0  0
    4.4618   -6.7484    0.0000 O   0  0
    5.9528   -6.5866    0.0000 O   0  0
    6.5593   -5.2145    0.0000 C   0  0
    7.4460   -6.4253    0.0000 C   0  0
    8.9376   -6.2660    0.0000 C   0  0
    9.5453   -4.8947    0.0000 Cl  0  0
    9.8213   -7.4780    0.0000 C   0  0
    9.2136   -8.8494    0.0000 C   0  0
    7.7221   -9.0088    0.0000 C   0  0
    6.8383   -7.7968    0.0000 C   0  0
    5.3468   -7.9562    0.0000 Cl  0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
   -0.6776   -9.3422    0.0000 C   0  0
   -2.1432   -9.6615    0.0000 O   0  0
    0.3320  -10.4528    0.0000 N   0  0
    1.8079  -10.2697    0.0000 C   0  0
    2.4273  -11.6359    0.0000 C   0  0
    1.3194  -12.6471    0.0000 C   0  0
    0.0153  -11.9060    0.0000 C   0  0  2  0  0  0
   -1.3526  -12.5170    0.0000 C   0  0
   -1.5087  -14.0096    0.0000 N   0  0
   -2.8035  -14.7413    0.0000 C   0  0
   -2.4879  -16.2077    0.0000 C   0  0
   -0.9957  -16.3606    0.0000 C   0  0
   -0.3891  -14.9887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
  4 28  2  0
 28 29  1  0
 28 30  1  0
 30  2  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
M  END
> <name>
CCI_2022

> <id>
29846

> <plate>
HYCPK24639

> <well>
G18

> <supplier_cmpd_name>
PHA-665752

> <ctcr_id>
7744

> <supplier_cmpd_id>
HY-11107

> <smiles>
Cc1[nH]c(\C=C/2\C(=O)Nc3ccc(cc23)S(=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[C@@H]5CN6CCCC6

> <pd_targets>
{CLK3,HIPK2,NUAK2,DCLK3,MAP2K5,MET,SRC,CLK1,NTRK3,CDK4,DDR1,PAK1,TYK2,CAMK1,CASK,PRPF4B,FLT3,MST1R,KDR,ABL1,KIT,STK10,CDK16,CAMKK2,CDK14,INSRR,BMP2K,PAK5,HIPK1,GAK,YES1,RPS6KA6,MYLK,CDK15,MAP4K4,EIF2A
K4,BMPR2,CDK7,PDGFRB,GRK1,MAP4K3,RIPK1,RPS6KA3,DCLK1,ROCK2,NTRK1,MAP4K1,PIP5K1A,CSNK2A2,JAK1,NEK2,PIP4K2B,FGFR1,FGFR3,INSR,AURKC,DDR2,STK3,MAP4K5,HUNK,SLK,RET,NIM1K,CAMK2G,MAK,PRKAA2,TBK1,NUAK1,TNIK,M
AP3K19,CAMKK1,MYLK2,CSNK1D,GRK7,HIPK4,MAP3K7,CAMK2A,PTK2B,CSNK1E,MAP3K3,CDK18,ULK1,STK17B,ABL2,PHKG2,MAPK7,MAP2K1,RIOK3,CDKL2,RPS6KA5,CSF1R,NTRK2,PHKG1,PLK2,CILK1,TAOK3,TAOK1,MAP2K2,AURKB,JAK3,TEK,CDK
9,AXL,BLK,PAK3,ROS1,ALK,EPHB6,STK17A,MAP3K4,PDGFRA,IRAK3,IKBKE,SRPK3,ULK2,IRAK4,EPHA8,RIOK1,TSSK1B,SRPK2,STK16,STK11,TYRO3,MAP3K2,PLK4,MARK2,FGFR2,STK33,PTK2,MINK1,DCLK2,IRAK1,FLT4,RPS6KB1,CLK2,MAP3K1
3,JAK2,FGR,SRPK1,MAP4K2,EGFR,MERTK,CAMK2D,PRKAA1,CDK17,LCK,TIE1,HIPK3,MAP3K12,AAK1,SIK2,TAOK2,STK26,CAMK1D,GRK4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","STE protein kinase group","TK protein kinase group","Other protein kinase group","AGC pr
otein kinase group","TKL protein kinase group","CK1 protein kinase group","Atypical protein kinase group","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK1 
family","CAMK protein kinase DCAMK1 family","STE protein kinase STE7 family","Tyrosine protein kinase Met family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine pr
otein kinase DDR family","STE protein kinase STE20 family","Tyrosine protein kinase JakA family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase 
Abl family","CMGC protein kinase CDK family","Other protein kinase CAMKK family","Tyrosine protein kinase InsR family","Other protein kinase NAK family","AGC protein kinase RSK family","CAMK protein k
inase MLCK family","Other protein kinase PEK family","TKL protein kinase STKR family","AGC protein kinase GRK family","TKL protein kinase RIPK family","AGC protein kinase DMPK family","Other protein k
inase CK2 family","Other protein kinase NEK family","Tyrosine protein kinase FGFR family","Other protein kinase AUR family","Tyrosine protein kinase Ret family","CAMK protein kinase CAMK2 family","CMG
C protein kinase RCK family","Other protein kinase IKK family","STE protein kinase STE11 family","CK1 protein kinase CK1 family","TKL protein kinase MLK family","Tyrosine protein kinase Fak family","O
ther protein kinase ULK family","CAMK protein kinase DAPK family","CAMK protein kinase PHk family","CMGC protein kinase MAPK family","Atypical protein kinase RIO family","CMGC protein kinase CDKL fami
ly","Other protein kinase PLK family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Sev family","TKL protein kinase IRAK family","CMGC protein kina
se SRPK family","Tyrosine protein kinase Eph family","CAMK protein kinase TSSK family","CAMK protein kinase unique family","Tyrosine protein kinase EGFR family","CMGC protein kinase HIPK subfamily","C
AMK protein kinase NuaK subfamily","STE protein kinase PAKA subfamily","STE protein kinase SLK subfamily","CMGC protein kinase TAIRE subfamily","Other protein kinase Meta subfamily","CMGC protein kina
se PFTAIRE","STE protein kinase PAKB subfamily","AGC protein kinase RSK subfamily","STE protein kinase MSN subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase STKR Type 2 subfamily","
CMGC protein kinase CDK7 subfamily","AGC protein kinase GRK subfamily","STE protein kinase KHS subfamily","AGC protein kinase ROCK subfamily","STE protein kinase MST subfamily","CAMK protein kinase NI
M1 subfamily","CMGC protein kinase MAK","CAMK protein kinase AMPK subfamily","TKL protein kinase TAK1 subfamily","STE protein kinase MEKK2","CMGC protein kinase PCTAIRE","CMGC protein kinase ERK5","At
ypical protein kinase RIO3 subfamily","AGC protein kinase MSK subfamily","Other protein kinase PLK2","STE protein kinase TAO subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase STKR Ty
pe 1 subfamily","Atypical protein kinase RIO1 subfamily","CAMK protein kinase LKB subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LZK subfamily",
"CAMK protein kinase QIK subfamily","STE protein kinase YSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7",
"Sterile 11","Sterile 20 kinases","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases","CK1: Casein kinase 1",Atypical,"CLK family","Dual-specificity tyrosine-(Y)-phos
phorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","DCAMKL family","STE7 family","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","STE20 family","CAMK1 family","CASK fa
mily","Other protein kinases","RSK family","Myosin Light Chain Kinase (MLCK) family","TKL: Tyrosine kinase-like","G protein-coupled receptor kinases (GRKs)","DMPK family","Type I PIP kinases (1-phosph
atidylinositol-4-phosphate 5-kinase family)","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","CAMK2 family","RCK family","Casein kinase 1 (CK1) family","STE11 family","Death
-associated kinase (DAPK) family","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases)","RIO family","Cyclin-dependent kinase-like (CDKL) family","SRPK family","Testis 
specific kinase (TSSK) family","CAMK-unique family","HIPK subfamily","NuaK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK4 subfamily","PAKA subfamily","PRP4
 subfamily","SLK subfamily","TAIRE subfamily","CAMKK family","Numb-associated kinase (NAK) family","PAKB subfamily","RSK subfamily","MSN subfamily","PEK family","Receptor serine/threonine kinase (RSTK
) family","CDK7 subfamily","Opsin/rhodopsin kinases","KHS subfamily","Receptor interacting protein kinase (RIPK) family","Rho kinase","Casein kinase 2 (CK2) family","NIMA (never in mitosis gene a)- re
lated kinase (NEK) family","Aurora kinase (Aur) family","MST subfamily","HUNK subfamily","NIM1 subfamily","AMPK subfamily","IKK family","STE20 subfamily","Mixed Lineage Kinase (MLK) family","Unc-51-li
ke kinase (ULK) family","ERK subfamily","RIO3 subfamily","MSK subfamily","Polo-like kinase (PLK) family","TAO subfamily","CDK9 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","RIO1
 subfamily","NAK family","LKB subfamily","MARK subfamily","p70 subfamily","QIK subfamily","YSK subfamily","GRK4 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Src family","T
ype VII RTKs: Neurotrophin receptor/Trk family","Type XVI RTKs: DDR (collagen receptor) family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF 
(vascular endothelial growth factor) receptor family","Abl family","Meta subfamily","Type II RTKs: Insulin receptor family","GCN2 subfamily","Type II receptor serine/threonine kinases","Type V RTKs: F
GF (fibroblast growth factor) receptor family","Type XIV RTKs: RET","TAK1 subfamily","Fak family","Type XII RTKs: TIE family of angiopoietin receptors","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) re
ceptor family","Type XVII RTKs: ROS receptors","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIII RTKs: Ephrin receptor family","LZK subfamily","Type I RTKs: ErbB (epidermal g
rowth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Developmental Biology","Cell Cycle","Extracellular matrix organization","Immune System","Neuronal System",Disease,"Vesicle-mediated transport"
,"Cellular responses to external stimuli",Metabolism,Autophagy,"Metabolism of RNA",Hemostasis,"Programmed Cell Death","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Nervou
s system development",Mitotic,"Non-integrin membrane-ECM interactions","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Infectious disease","Diseases of signal transducti
on by growth factor receptors and second messengers","Innate Immune System","Membrane Trafficking","Signaling by Rho GTPases","Cellular responses to stress","Signaling by TGFB family members","Intrace
llular signaling by second messengers","Signaling by GPCR","Metabolism of lipids","Signaling by Hippo",Macroautophagy,"Metabolism of carbohydrates","rRNA processing","MAPK family signaling cascades","
MTOR signalling","Cell surface interactions at the vascular wall",Apoptosis,"Generic Transcription Pathway","Signaling by NTRKs","Axon guidance","Mitotic G1 phase and G1/S transition","Interferon Sign
aling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Insulin receptor","Signaling by MST1","Signaling by VEGF","Leishmania infection","Signaling by KIT in disease","N
eutrophil degranulation","trans-Golgi Network Vesicle Budding","RHO GTPase Effectors","Cellular Senescence","Response of EIF2AK4 (GCN2) to amino acid deficiency","Signaling by BMP","HIV Infection","PI
P3 activates AKT signaling","GPCR downstream signalling","Toll-like Receptor Cascades","Phospholipid metabolism","Regulation of mitotic cell cycle","Signaling by FGFR in disease","Mitotic G2-G2/M phas
es","Signaling by Interleukins","Selective autophagy","Glycogen metabolism","rRNA processing in the nucleus and cytosol","M Phase","MAPK1/MAPK3 signaling","Signaling by PDGFR in disease","mTORC1-media
ted signalling","Clathrin-mediated endocytosis","Apoptotic execution phase","Transcriptional Regulation by TP53","Signaling by NTRK1 (TRKA)","Semaphorin interactions","Signaling by NTRK3 (TRKC)","G1 P
hase","EPH-Ephrin signaling","Interferon alpha/beta signaling","Activation of NMDA receptors and postsynaptic events","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","Parasite infection",
"Drug resistance of KIT mutants","Signaling by ROBO receptors","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","RHO GTPases activate PAKs","Oxidative Stress Induced Sen
escence","HIV Life Cycle","Negative regulation of the PI3K/AKT network","G alpha (i) signalling events","Toll Like Receptor 4 (TLR4) Cascade","Toll Like Receptor 5 (TLR5) Cascade","PI Metabolism","Ant
iviral mechanism by IFN-stimulated genes","APC/C-mediated degradation of cell cycle proteins","Signaling by FGFR1 in disease","Signaling by FGFR3 in disease","RET signaling","G2/M Transition","Interle
ukin-2 family signaling","Interleukin-1 family signaling",Mitophagy,"Glycogen breakdown (glycogenolysis)","Major pathway of rRNA processing in the nucleolus and cytosol","Transcriptional Regulation by
 VENTX","Mitotic Metaphase and Anaphase","RAF/MAP kinase cascade","Transcriptional regulation by RUNX1","Drug resistance of PDGFR mutants","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR2 in 
disease","VEGF ligand-receptor interactions","G alpha (q) signalling events","Host Interactions of HIV factors","Cargo recognition for clathrin-mediated endocytosis","Apoptotic cleavage of cellular pr
oteins","Regulation of TP53 Activity","Signalling to ERK5","Sema4D in semaphorin signaling","Signalling to ERKs","Activated NTRK3 signals through PI3K","Cyclin D associated events in G1","EPHB-mediate
d forward signaling","Regulation of IFNA signaling","Post NMDA receptor activation events","Assembly and cell surface presentation of NMDA receptors","IRS-mediated signalling","VEGFR2 mediated cell pr
oliferation","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","Activation of RAC1","Anti-inflammatory response favouring Leishmania parasite infection","Late Phase of HIV Life Cycle",PI5P,"
PP2A and IER3 Regulate PI3K/AKT Signaling","Visual phototransduction","MyD88-independent TLR4 cascade","MyD88 cascade initiated on plasma membrane","Synthesis of PIPs at the plasma membrane","ISG15 an
tiviral mechanism","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","FGFR1 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Centrosome maturation
","Interleukin-2 signaling","Interleukin-1 signaling","Receptor Mediated Mitophagy","Role of ABL in ROBO-SLIT signaling","Activation of TRKA receptors","Mitotic Anaphase","Interleukin-15 signaling","R
UNX1 regulates transcription of genes involved in BCR signaling","Ephrin signaling","Imatinib-resistant PDGFR mutants","Toll Like Receptor TLR6:TLR2 Cascade","EPHA-mediated growth cone collapse","FGFR
2 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis",
"Regulation of TP53 Activity through Phosphorylation","Sema4D mediated inhibition of cell attachment and migration","Signalling to RAS","Activation of RAC1 downstream of NMDARs","PI3K Cascade","FCGR3A
-mediated phagocytosis","Activation of AMPK downstream of NMDARs","FCGR3A-mediated IL10 synthesis","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Transcription of 
the HIV genome","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events
","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","Signaling by activated point mutants of FGFR1","FGFR3 mutant receptor activation","Loss of p
roteins required for interphase microtubule organization from the centrosome","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","Separation of Sister Chromatids","MyD88
:MAL(TIRAP) cascade initiated on plasma membrane","Activated point mutants of FGFR2","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to cla
thrin adapters","p38MAPK events","RSK activation","HIV Transcription Elongation",Inactivation,"recovery and regulation of the phototransduction cascade","IKK complex recruitment mediated by RIP1","MAP
K targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","PI5P Regulates 
TP53 Acetylation","Signaling by activated point mutants of FGFR3","Ras activation upon Ca2+ influx through NMDA receptor","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Loss of Nlp from mitot
ic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Frs2-mediated activation","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","Tat-mediated
 elongation of the HIV-1 transcript","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactiva
ted"}

> <broad_targets>
{MET}

> <broad_moa>
{"c-Met inhibitor"}

> <synonyms>
{SCHEMBL93657,CHEBI:91394,ZINC33359844,S1070,PHA-665752}

> <pdid>
PD013025

> <targets>
{c-Met}

> <classes>
{}

> <pubchem_cids>
{87065666}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
   -1.2993   -3.7521    0.0000 N   0  0
   -1.2993   -5.2529    0.0000 C   0  0
    0.0013   -6.0003    0.0000 C   0  0
    0.0044   -7.5003    0.0000 C   0  0
   -1.2931   -8.2530    0.0000 C   0  0
   -1.2901   -9.7530    0.0000 F   0  0
   -2.5937   -7.5056    0.0000 C   0  0
   -2.5967   -6.0056    0.0000 C   0  0
   -3.8973   -5.2583    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
29847

> <plate>
HYCPK24637

> <well>
H11

> <supplier_cmpd_name>
Resatorvid

> <ctcr_id>
14693

> <supplier_cmpd_id>
HY-11109

> <smiles>
CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc2ccc(F)cc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TAK-242,CLI-095,HY-11109,Resatorvid,Resatorvid}

> <pdid>
PD013024

> <targets>
{Autophagy,Interleukin Related,TNF Receptor,Toll-like Receptor (TLR)}

> <classes>
{Apoptosis,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    4.3452   -0.0184    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8817   -2.5602    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2636   -2.2496    0.0000 C   0  0
   -2.5801    0.0303    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.9240   -8.3737    0.0000 C   0  0
    3.0387   -9.3774    0.0000 C   0  0
    4.3378   -8.6275    0.0000 N   0  0
    4.0260   -7.1602    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  1  0
 16  4  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
M  END
> <name>
CCI_2022

> <id>
29848

> <plate>
HYCPK24644

> <well>
A10

> <supplier_cmpd_name>
GLPG1837

> <ctcr_id>
13537

> <supplier_cmpd_id>
HY-111099

> <smiles>
NC(=O)c2c3CC(C)(C)OC(C)(C)c3sc2NC(=O)c1ccnn1

> <pd_targets>
{CFTR}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Chloride channel","Cystic fibrosis transmembrane conductance regulator"}

> <pathway_chembl>
{"Ion channels","Other ion channels","Chloride channels",CFTR}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Aggrephagy}

> <broad_targets>
{}

> <broad_moa>
{"CFTR channel potentiator"}

> <synonyms>
{1654725-02-6,1654725026,"1654725 02 6",GLGP1837,CHEMBL4075348,SCHEMBL16444982,"GLPG 1837",BCP23611,EX-A1819,EXA1819,"EX A1819",BDBM50246760,s8698,"ABBV-974; GLPG-1837","ABBV974; GLPG1837","ABBV 974; 
GLPG 1837",GLPG-1837(ABBV-974),GLPG1837(ABBV974),"GLPG 1837(ABBV 974)",CCG-268014,CCG268014,"CCG 268014",BS-15598,BS15598,"BS 15598",HY-111099,HY111099,"HY 111099",AK00778999,CS-0034220,CS0034220,"CS 
0034220",EC-000.2515,EC000.2515,"EC 000.2515",Q29207083,CC1(C)Cc2c(sc(NC(=O),T7083,GLPG1837}

> <pdid>
PD086682

> <targets>
{CFTR,Autophagy}

> <classes>
{Membrane transporter/Ion channel,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{117857370}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    1.9077   -4.8241    0.0000 C   0  0
    3.3994   -4.6668    0.0000 C   0  0
    2.7895   -6.0372    0.0000 C   0  0
    4.2811   -5.8803    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0  1  0  0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.3868   -4.3485    0.0000 O   0  0
    3.1255   -2.0835    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
    0.0000    2.7767    0.0000 C   0  0
    1.2353    3.6188    0.0000 C   0  0
    1.1224    5.1146    0.0000 N   0  0
    2.3613    5.9602    0.0000 O   0  0
   -0.2294    5.7647    0.0000 C   0  0
   -1.4683    4.9191    0.0000 C   0  0
   -1.3554    3.4233    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0  1  0  0  0
   -4.1724    0.0810    0.0000 C   0  0
   -3.1750   -1.0317    0.0000 C   0  0  1  0  0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 13 21  1  0
 21 22  1  0
 22 23  1  6
 24 23  1  6
 24 22  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 21  2  0
M  END
> <name>
CCI_2022

> <id>
29849

> <plate>
HYCPK24637

> <well>
N18

> <supplier_cmpd_name>
Olorinab

> <ctcr_id>
14758

> <supplier_cmpd_id>
HY-111110

> <smiles>
CC(C)(C)[C@@H](CO)NC(=O)c1nn(c2cn(=O)ccn2)c3[C@H]4C[C@H]4Cc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"APD 371",HY-111110,Olorinab,Olorinab}

> <pdid>

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  0  0            999 V2000
    6.4772    3.7666    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    3.8794    3.7535    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.3504    3.6704    0.0000 C   0  0
    1.6818    5.1333    0.0000 C   0  0
    0.7447    6.3046    0.0000 C   0  0
   -0.7553    6.3022    0.0000 C   0  0
   -1.6886    5.1279    0.0000 C   0  0
   -1.3525    3.6661    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -2.8161   -2.7592    0.0000 C   0  0
   -4.1867   -3.3691    0.0000 C   0  0
   -4.3434   -4.8609    0.0000 C   0  0
   -3.1298   -5.7425    0.0000 C   0  0
   -1.7595   -5.1323    0.0000 C   0  0
   -1.6025   -3.6408    0.0000 C   0  0
   -0.2322   -3.0307    0.0000 C   0  0
    0.9608   -3.9399    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 10  2  0
 32 33  1  0
 33 20  1  0
 33 23  2  0
  8 34  2  0
 34  4  1  0
M  END
> <name>
CCI_2022

> <id>
29850

> <plate>
HYCPK24634

> <well>
E17

> <supplier_cmpd_name>
IPR-803

> <ctcr_id>
14107

> <supplier_cmpd_id>
HY-111192

> <smiles>
OC(=O)c1cccc(Nc2cc(N3CCCCCC3)c4noc5c6ccccc6C(=O)c2c45)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111192,IPR-803,IPR-803}

> <pdid>
PD144723

> <targets>
{Ser/Thr Protease}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    7.6212   -1.3504    0.0000 Cl  0  0
    5.0539   -4.0303    0.0000 C   0  0
    5.1212   -2.5318    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0  1  0  0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.6261   -2.7373    0.0000 C   0  0
   -0.9752   -4.0888    0.0000 C   0  0
    0.5206   -4.2008    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0  1  0  0  0
    3.6079   -4.4294    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 17  1  6
 17  2  1  0
 15 18  2  0
 18  6  1  0
 18 11  1  0
M  END
> <name>
CCI_2022

> <id>
29851

> <plate>
HYCPK24637

> <well>
M16

> <supplier_cmpd_name>
Vabicaserin hydrochloride

> <ctcr_id>
14748

> <supplier_cmpd_id>
HY-111200

> <smiles>
Cl.C1C[C@H]2CN3CCNCc4cccc([C@H]2C1)c34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SCA 136",HY-111200,"Vabicaserin hydrochloride","Vabicaserin hydrochloride"}

> <pdid>
PD058697

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -3.8976   -0.7554    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -1.2820   -8.2493    0.0000 C   0  0
   -1.2758   -9.7493    0.0000 C   0  0
    0.0142   -7.4944    0.0000 C   0  0
    0.0200   -8.9942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
CCI_2022

> <id>
29852

> <plate>
HYCPK24634

> <well>
A9

> <supplier_cmpd_name>
Pyributicarb

> <ctcr_id>
14068

> <supplier_cmpd_id>
HY-111202

> <smiles>
COc1cccc(n1)N(C)C(=S)Oc2cccc(c2)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TSH-888,HY-111202,Pyributicarb,Pyributicarb}

> <pdid>
PD078530

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 C   0  0
    6.4430   -1.8405    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    5.4161   -6.0366    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  7  8  1  0
  8  9  3  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
29853

> <plate>
HYCPK24634

> <well>
O21

> <supplier_cmpd_name>
ML351

> <ctcr_id>
14239

> <supplier_cmpd_id>
HY-111310

> <smiles>
CNc1oc(nc1C#N)c2cccc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111310,ML351,ML351}

> <pdid>
PD015831

> <targets>
{Lipoxygenase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8056    3.8679    0.0000 C   0  0
   -3.3372    5.2929    0.0000 C   0  0
   -1.8372    5.2877    0.0000 C   0  0
   -1.3786    3.8595    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  2  1  0
 17 13  2  0
M  END
> <name>
CCI_2022

> <id>
29854

> <plate>
HYCPK24634

> <well>
O7

> <supplier_cmpd_name>
AZD5904

> <ctcr_id>
14244

> <supplier_cmpd_id>
HY-111341

> <smiles>
O=C1NC(=S)N(C[C@H]2CCCO2)c3[nH]cnc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111341,AZD5904,AZD5904}

> <pdid>

> <targets>
{Glutathione Peroxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    9.0912    0.7738    0.0000 F   0  0
    7.7891    1.5185    0.0000 C   0  0
    7.7834    3.0185    0.0000 F   0  0
    9.0852    2.2736    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -1.2960    5.2508    0.0000 C   0  0
    0.0048    5.9994    0.0000 C   0  0
    0.0101    7.4994    0.0000 C   0  0
    1.3117    8.2449    0.0000 C   0  0
    2.6082    7.4904    0.0000 C   0  0
    2.6030    5.9905    0.0000 C   0  0
    1.3014    5.2449    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25 13  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 10  1  0
 30 26  1  0
  8 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
CCI_2022

> <id>
29855

> <plate>
HYCPK24640

> <well>
F5

> <supplier_cmpd_name>
ONC212

> <ctcr_id>
15160

> <supplier_cmpd_id>
HY-111343

> <smiles>
FC(F)(F)c1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N5CCN=C25)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111343,ONC212,ONC212}

> <pdid>
PD078459

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
   16.2978   -6.0109    0.0000 Cl  0  0
    1.7853  -13.5211    0.0000 Cl  0  0
    2.5368  -12.2230    0.0000 C   0  0
    1.7888  -10.9219    0.0000 C   0  0
    0.2888  -10.9196    0.0000 N   0  0
    2.5407   -9.6230    0.0000 N   0  0
    1.7927   -8.3219    0.0000 C   0  0
    2.5446   -7.0230    0.0000 C   0  0
    1.7966   -5.7219    0.0000 C   0  0
    2.5485   -4.4230    0.0000 C   0  0  2  0  0  0
    4.0494   -4.4283    0.0000 N   0  0
    4.7960   -5.7302    0.0000 C   0  0
    4.0419   -7.0268    0.0000 O   0  0
    6.2969   -5.7355    0.0000 C   0  0
    7.0450   -7.0356    0.0000 C   0  0
    8.5450   -7.0379    0.0000 C   0  0
    9.2970   -5.7400    0.0000 C   0  0
    8.5489   -4.4398    0.0000 C   0  0
    7.0489   -4.4376    0.0000 C   0  0
   10.7977   -5.7422    0.0000 C   0  0
   11.5479   -7.0412    0.0000 C   0  0
   13.0479   -7.0411    0.0000 C   0  0
   13.7978   -5.7420    0.0000 C   0  0
   13.0477   -4.4430    0.0000 C   0  0
   11.5477   -4.4431    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 10 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 26  1  0
M  END
> <name>
CCI_2022

> <id>
29856

> <plate>
HYCPK24641

> <well>
J16

> <supplier_cmpd_name>
BB-Cl-Amidine (hydrochloride)

> <ctcr_id>
15318

> <supplier_cmpd_id>
HY-111347A

> <smiles>
Cl.ClCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)c2ccccc2)c3nc4ccccc4[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111347A,"BB-Cl-Amidine (hydrochloride)","BB-Cl-Amidine (hydrochloride)"}

> <pdid>
PD017042

> <targets>
{Protein Arginine Deiminase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3066    5.2494    0.0000 O   0  0
   -1.2655    2.2703    0.0000 C   0  0
   -2.5633    1.5182    0.0000 C   0  0
   -3.8635    2.2662    0.0000 N   0  0
   -3.8659    3.7662    0.0000 C   0  0
   -2.5681    4.5182    0.0000 C   0  0
   -5.1637    1.5164    0.0000 C   0  0
   -5.1639    0.0164    0.0000 O   0  0
   -6.4635    2.2666    0.0000 C   0  0
   -7.7640    1.5190    0.0000 C   0  0
   -9.0617    2.2715    0.0000 C   0  0
   -9.0589    3.7715    0.0000 C   0  0
   -7.7584    4.5190    0.0000 C   0  0
   -6.4608    3.7666    0.0000 C   0  0
  -10.3572    4.5243    0.0000 C   0  0
  -10.3521    6.0243    0.0000 C   0  0
  -11.6485    6.7788    0.0000 C   0  0
  -12.9501    6.0333    0.0000 C   0  0
  -12.9553    4.5333    0.0000 C   0  0
  -11.6589    3.7788    0.0000 C   0  0
  -11.6672    2.2780    0.0000 N   0  0
  -12.9706    1.5340    0.0000 S   0  0
  -14.2657    2.2908    0.0000 O   0  0
  -12.9630    3.0340    0.0000 O   0  0
  -12.9790    0.0332    0.0000 C   0  0
  -14.2817   -0.7104    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
  8 37  1  0
 37 38  2  3
 38 39  1  0
 39  2  1  0
 39  5  2  0
M  END
> <name>
CCI_2022

> <id>
29857

> <plate>
HYCPK24638

> <well>
F22

> <supplier_cmpd_name>
FT827

> <ctcr_id>
14836

> <supplier_cmpd_id>
HY-111350

> <smiles>
Cn1ncc2C(=O)N(CC3(O)CCN(CC3)C(=O)c4ccc(cc4)c5ccccc5NS(=O)(=O)C=C)C=Nc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111350,FT827,FT827}

> <pdid>
PD102567

> <targets>
{Deubiquitinase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.1885    3.7539    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.6588    2.9478    0.0000 O   0  0
    5.1253    4.3743    0.0000 C   0  0
    6.5929    4.6844    0.0000 C   0  0
    9.0937   -0.6597    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 11 19  1  0
 19  7  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29858

> <plate>
HYCPK24634

> <well>
I19

> <supplier_cmpd_name>
Tinoridine hydrochloride

> <ctcr_id>
11282

> <supplier_cmpd_id>
HY-111354

> <smiles>
O=C(C1=C(N)SC2=C1CCN(CC3=CC=CC=C3)C2)OCC.Cl

> <pd_targets>
{FFP,MAPT,ALD,LMNA,KMT2A,MEN1,ADORA1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Membrane receptor",Transferase,Protease,Reader,"Family A G protein-coupled receptor","Cysteine protease",Bromodomain,"
Small molecule receptor (family A GPCR)","Cysteine protease CA clan","Nucleotide-like receptor (family A GPCR)","Cysteine protease C1A family","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Signal Transduction","Transmission across Chemical Synapses",Mitotic,"Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","G
PCR ligand binding","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Post NMDA receptor activation events","Mitotic Anaph
ase","Nucleotide-like (purinergic) receptors","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"tinoridine hydrochloride","Tinoridine HCl",25913-34-2,25913342,"Y-3642 hydrochloride","Y3642 hydrochloride",Nonflamin,UNII-05IIB89IVA,UNII05IIB89IVA,05IIB89IVA,"25913-34-2 (HCl)","25913342 (HCl)","T
inoridine hydrochloride (JAN)",24237-55-6,24237556,Dimaten,"EINECS 247-342-9","EINECS 2473429",Tropisetron/,"EINECS 24",T4313,"Tinoridine hydrochloride"}

> <pdid>
PD014116

> <targets>
{COX,Glutathione Peroxidase}

> <classes>
{Neuroscience,Metabolic Enzyme/Protease}

> <pubchem_cids>
{134896}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    3.7220  -13.1549    0.0000 C   0  0
    4.8444  -12.1597    0.0000 N   0  0
    6.2674  -12.6342    0.0000 C   0  0
    7.3897  -11.6390    0.0000 C   0  0
    7.0892  -10.1694    0.0000 N   0  0
    8.2101   -9.1715    0.0000 C   0  0
    7.9073   -7.7015    0.0000 C   0  0
    9.0262   -6.7025    0.0000 C   0  0
    8.7205   -5.2340    0.0000 C   0  0
    7.2959   -4.7644    0.0000 C   0  0
    6.9870   -3.2957    0.0000 N   0  0
    5.5609   -2.8279    0.0000 C   0  0
    4.4437   -3.8288    0.0000 O   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 N   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.1770   -5.7635    0.0000 C   0  0
    6.4827   -7.2320    0.0000 C   0  0
    5.6661   -9.6950    0.0000 C   0  0
    4.5437  -10.6902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 20  1  0
 28 24  2  0
 10 29  1  0
 29 30  2  0
 30  7  1  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
CCI_2022

> <id>
29859

> <plate>
HYCPK24639

> <well>
B7

> <supplier_cmpd_name>
FN-1501

> <ctcr_id>
14961

> <supplier_cmpd_id>
HY-111361

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc4ncnc5[nH]ccc45)cc2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111361,FN-1501,FN-1501}

> <pdid>
PD102565

> <targets>
{CDK,FLT3}

> <classes>
{Cell Cycle/DNA Damage,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  1  0            999 V2000
   -2.2471   -8.7667    0.0000 O   0  0
   -1.4920   -7.4706    0.0000 C   0  0  2  0  0  0
   -2.0968   -6.0979    0.0000 C   0  0
   -0.9782   -5.0985    0.0000 O   0  0
    0.3179   -5.8536    0.0000 C   0  0  2  0  0  0
    1.7974   -5.7210    0.0000 C   0  0  1  0  0  0
    2.4130   -7.0748    0.0000 C   0  0
    1.2944   -8.0742    0.0000 O   0  0
    0.0004   -7.3196    0.0000 C   0  0  2  0  0  0
    2.5497   -4.4224    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.2895    8.2559    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
   -0.0167   10.5017    0.0000 C   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -1.3086    8.2476    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9  2  1  0
  9  5  1  0
  6 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 11  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29860

> <plate>
HYCPK24643

> <well>
B4

> <supplier_cmpd_name>
MK8722

> <ctcr_id>
15514

> <supplier_cmpd_id>
HY-111363

> <smiles>
O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)Oc3nc4nc(c(Cl)cc4[nH]3)c5ccc(cc5)c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111363,MK8722,MK8722}

> <pdid>
PD102563

> <targets>
{AMPK}

> <classes>
{Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.3570   -0.0307    0.0000 C   0  0
    5.8565   -0.0701    0.0000 N   0  0
    6.2823   -1.5084    0.0000 N   0  0
    7.6962   -2.0093    0.0000 C   0  0
    5.0460   -2.3579    0.0000 C   0  0
    4.9973   -3.8578    0.0000 C   0  0
    3.7390   -4.6647    0.0000 C   0  0
    3.8097   -6.1630    0.0000 C   0  0
    5.1427   -6.8509    0.0000 C   0  0
    6.4049   -6.0405    0.0000 C   0  0
    6.3342   -4.5421    0.0000 N   0  0
    5.2135   -8.3500    0.0000 C   0  0
    3.9518   -9.1613    0.0000 F   0  0
    6.5467   -9.0375    0.0000 F   0  0
    5.2849   -9.8483    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5987    1.5004    0.0000 N   0  0
    4.0035    1.0886    0.0000 C   0  0
    4.3894    2.5381    0.0000 C   0  0
    2.9399    2.9240    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  4 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 26 21  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 27  1  0
M  END
> <name>
CCI_2022

> <id>
29861

> <plate>
HYCPK24634

> <well>
A7

> <supplier_cmpd_name>
PF-05180999

> <ctcr_id>
14066

> <supplier_cmpd_id>
HY-111371

> <smiles>
Cc1nc(c2cnn(C)c2c3ccc(cn3)C(F)(F)F)c4c(ncnn14)N5CCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111371,PF-05180999,PF-05180999}

> <pdid>
PD080227

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
   22.1412  -10.5102    0.0000 N   0  0
   20.6496  -10.6691    0.0000 C   0  0
   19.7650   -9.4568    0.0000 C   0  0
   18.2726   -9.6158    0.0000 O   0  0
   17.3879   -8.4035    0.0000 C   0  0
   15.8955   -8.5625    0.0000 C   0  0
   15.0108   -7.3501    0.0000 O   0  0
   13.5185   -7.5092    0.0000 C   0  0
   12.6338   -6.2968    0.0000 C   0  0
   11.1414   -6.4558    0.0000 O   0  0
   10.2567   -5.2435    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    7.8797   -4.1902    0.0000 N   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.7796   -5.7206    0.0000 O   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.7115    0.3949    0.0000 N   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -4.6016   -1.4952    0.0000 O   0  0
   -1.9615   -1.9133    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 28 27  1  1
 28 20  1  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
29862

> <plate>
HYCPK24635

> <well>
I10

> <supplier_cmpd_name>
Amine-PEG3-Biotin

> <ctcr_id>
14353

> <supplier_cmpd_id>
HY-111377

> <smiles>
NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111377,Amine-PEG3-Biotin,Amine-PEG3-Biotin}

> <pdid>
PD078472

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    9.0964   -0.7661    0.0000 C   0  0
    7.7949   -1.5117    0.0000 O   0  0
    6.4972   -0.7578    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -1.3661   -6.1662    0.0000 C   0  0
    0.0736   -5.7424    0.0000 C   0  0
    1.1612   -6.7766    0.0000 C   0  0
    1.8858   -7.4658    0.0000 N   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.9001    0.7439    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    5.1975    2.9939    0.0000 O   0  0
    3.8979    3.7429    0.0000 C   0  0
    6.4981    0.7422    0.0000 C   0  0
    7.7999    1.4891    0.0000 O   0  0
    9.0974    0.7364    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 18 23  2  0
 23 14  1  0
 13 24  1  0
 24 10  1  0
 24 25  2  0
 25  7  1  0
  5 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  3  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
29863

> <plate>
HYCPK24646

> <well>
C5

> <supplier_cmpd_name>
Casein Kinase II Inhibitor IV

> <ctcr_id>
5356

> <supplier_cmpd_id>
HY-111378

> <smiles>
COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC

> <pd_targets>
{PTK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Fak family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Keratinocyte Differentiation Inducer",863598-09-8,863598098,CHEMBL206524,"Casein Kinase II Inhibitor IV",CK2-IN-1,CK2IN1,SCHEMBL12528899,DTXSID70466376,HMS3229D03,BDBM50184020,HY-111378,HY111378,CS-
0040257,CS0040257,JL2,"EMD 218713",218713}

> <pdid>
PD041908

> <targets>
{"Keratinocyte Differentiation Inducer","Casein Kinase"}

> <classes>
{Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{11453158}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   -1.3047   -5.2439    0.0000 Cl  0  0
   -0.0080   -5.9979    0.0000 C   0  0
    1.2934   -5.2520    0.0000 C   0  0
    2.5902   -6.0059    0.0000 C   0  0
    2.5854   -7.5060    0.0000 C   0  0
    3.8813   -8.2632    0.0000 O   0  0
    3.8744   -9.7632    0.0000 C   0  0
    1.2841   -8.2520    0.0000 C   0  0
   -0.0126   -7.4979    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4912   -5.2640    0.0000 C   0  0
    6.4947   -3.7640    0.0000 O   0  0
    7.7894   -6.0171    0.0000 N   0  0
    9.0911   -5.2701    0.0000 C   0  0
   10.3897   -6.0210    0.0000 C   0  0
   11.6892   -5.2718    0.0000 C   0  0
   11.6902   -3.7718    0.0000 C   0  0
   12.8051   -2.7695    0.0000 O   0  0
   12.1959   -1.3988    0.0000 C   0  0
   10.7040   -1.5547    0.0000 O   0  0
   10.3916   -3.0210    0.0000 C   0  0
    9.0921   -3.7702    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1912   -4.5090    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5982   -1.5039    0.0000 C   0  0
    1.3007   -0.7512    0.0000 C   0  0
    0.0001   -1.4986    0.0000 C   0  0
   -0.0029   -2.9986    0.0000 C   0  0
    1.2945   -3.7512    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 23 15  1  0
 10 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
29864

> <plate>
HYCPK24643

> <well>
D5

> <supplier_cmpd_name>
LX2343

> <ctcr_id>
13599

> <supplier_cmpd_id>
HY-111383

> <smiles>
Clc1cc(c(OC)cc1)N(CC(=O)Nc2ccc3OCOc3c2)S(=O)(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{333745-53-2,333745532,LX2343,LX-2343,ZINC656467,BCP28952,EX-A1982,EXA1982,s6503,STK915798,ZB1542,AKOS000594532,MCULE-2133487466,MCULE2133487466,BS-17021,BS17021,"LX 2343; LX-2343","LX 2343; LX2343",H
Y-111383,HY111383,CS-0040305,CS0040305,T4398}

> <pdid>
PD078432

> <targets>
{BACE1,Amyloid-²,Autophagy,Beta-secretase,PI3K}

> <classes>
{Neuroscience,Autophagy,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{1000980}

$$$$
CCI_2022
  SciTegic11012413012D

 53 59  0  0  1  0            999 V2000
    2.8867   11.4795    0.0000 C   0  0
    4.3048   10.9907    0.0000 C   0  0
    4.5917    9.5175    0.0000 N   0  0
    6.0091    9.0267    0.0000 C   0  0
    6.2928    7.5538    0.0000 C   0  0
    5.1671    6.5802    0.0000 N   0  0
    3.7416    7.0625    0.0000 C   0  0
    3.4579    8.5354    0.0000 C   0  0
    5.1747    5.0794    0.0000 C   0  0
    6.2407    4.0241    0.0000 C   0  0
    5.1852    3.0098    0.0000 N   0  0
    4.1194    4.0134    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6015   -2.9986    0.0000 N   0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0  1  0  0  0
    2.6101   -5.9986    0.0000 N   0  0
    1.3089   -5.2523    0.0000 C   0  0  1  0  0  0
    0.0128   -6.0090    0.0000 C   0  0
   -1.2910   -5.2658    0.0000 C   0  0
   -1.2964   -3.7658    0.0000 C   0  0
   -2.5980   -3.0203    0.0000 C   0  0
   -3.8944   -3.7749    0.0000 C   0  0
   -5.1961   -3.0295    0.0000 O   0  0
   -3.8892   -5.2749    0.0000 C   0  0
   -2.5875   -6.0203    0.0000 C   0  0
   -2.5823   -7.5203    0.0000 F   0  0
    1.3046   -3.7523    0.0000 C   0  0
    0.0035   -3.0060    0.0000 O   0  0
    2.6144   -7.4986    0.0000 C   0  0
    1.3175   -8.2523    0.0000 O   0  0
    3.9155   -8.2449    0.0000 C   0  0
    5.2124   -7.4912    0.0000 N   0  0
    6.5128   -8.2406    0.0000 C   0  0
    6.5149   -9.7414    0.0000 C   0  0
    7.8145  -10.4904    0.0000 C   0  0
    5.2081   -5.9912    0.0000 N   0  0
    6.5073   -5.2397    0.0000 C   0  0
    6.5057   -3.7397    0.0000 O   0  0
    7.8081   -5.9883    0.0000 N   0  0
    9.1073   -5.2369    0.0000 C   0  0
   10.4081   -5.9854    0.0000 C   0  0
   11.7077   -5.2363    0.0000 C   0  0
   13.0063   -5.9871    0.0000 C   0  0
   13.0053   -7.4871    0.0000 C   0  0
   11.7058   -8.2363    0.0000 C   0  0
   10.4073   -7.4855    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 23 33  1  0
 33 19  1  0
 33 34  2  0
 22 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 38 42  1  0
 42 21  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 17 53  2  0
 53 13  1  0
M  END
> <name>
CCI_2022

> <id>
29865

> <plate>
HYCPK24642

> <well>
G6

> <supplier_cmpd_name>
E-7386

> <ctcr_id>
15410

> <supplier_cmpd_id>
HY-111386

> <smiles>
CCN1CCN(CC1)C2CN(C2)c3cccc(CN4C[C@H]5N([C@@H](Cc6ccc(O)cc6F)C4=O)C(=O)CN(CC=C)N5C(=O)NCc7ccccc7)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111386,E-7386,E-7386}

> <pdid>
PD102356

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    7.8690   -9.5808    0.0000 C   0  0
    6.4380   -9.1313    0.0000 N   0  0
    5.3332  -10.1459    0.0000 C   0  0
    3.9021   -9.6964    0.0000 C   0  0
    3.5757   -8.2324    0.0000 N   0  0
    4.6806   -7.2178    0.0000 C   0  0
    6.1117   -7.6672    0.0000 C   0  0
    2.1448   -7.7797    0.0000 C   0  0
    1.0383   -8.7924    0.0000 O   0  0
    1.8204   -6.3144    0.0000 C   0  0
    0.3895   -5.8617    0.0000 O   0  0
    0.0651   -4.3964    0.0000 C   0  0
   -1.3644   -3.9419    0.0000 C   0  0
   -1.6856   -2.4767    0.0000 C   0  0
   -0.5773   -1.4659    0.0000 C   0  0
    0.8522   -1.9204    0.0000 C   0  0
    1.1734   -3.3856    0.0000 C   0  0
   -1.3807   -0.1983    0.0000 C   0  0
   -1.9960   -1.8861    0.0000 C   0  0
   -0.7725   -1.0114    0.0000 C   0  0
   -1.2994    0.4363    0.0000 C   0  0
   -0.7655    1.9188    0.0000 C   0  0
    0.7215    1.8550    0.0000 C   0  0
    1.2124    0.4527    0.0000 C   0  0
    0.7083   -1.0580    0.0000 C   0  0
    0.0327   -0.3280    0.0000 C   0  0
   -1.8323    1.0426    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 18  1  0
 22 27  1  0
 27 18  1  0
M  END
> <name>
CCI_2022

> <id>
29866

> <plate>
HYCPK24634

> <well>
G19

> <supplier_cmpd_name>
IDF-11774

> <ctcr_id>
14134

> <supplier_cmpd_id>
HY-111387

> <smiles>
CN1CCN(CC1)C(=O)COc2ccc(cc2)C34CC5CC(CC(C5)C3)C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111387,IDF-11774,IDF-11774}

> <pdid>
PD098277

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 50 56  0  0  1  0            999 V2000
    2.5909   -6.0068    0.0000 C   0  0
    3.8907   -5.2582    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.2073   -4.4014    0.0000 C   0  0
    6.2131   -3.2886    0.0000 C   0  0
    5.4656   -1.9881    0.0000 N   0  0
    6.0747   -0.6193    0.0000 C   0  0
    5.1931    0.5953    0.0000 C   0  0
    3.7013    0.4387    0.0000 O   0  0
    5.8033    1.9665    0.0000 N   0  0
    4.9239    3.1817    0.0000 C   0  0
    5.5366    4.5509    0.0000 C   0  0
    7.0287    4.7049    0.0000 C   0  0
    7.9081    3.4898    0.0000 C   0  0
    7.2954    2.1206    0.0000 C   0  0
    7.6416    6.0748    0.0000 C   0  0
    6.7642    7.2915    0.0000 C   0  0
    7.3790    8.6597    0.0000 C   0  0
    8.8713    8.8113    0.0000 C   0  0
    9.7488    7.5948    0.0000 C   0  0
    9.1340    6.2266    0.0000 C   0  0
    9.4864   10.1802    0.0000 C   0  0
    8.7340   11.4631    0.0000 N   0  0
    9.7433   12.5728    0.0000 C   0  0
   11.1105   11.9558    0.0000 N   0  0
   12.4133   12.6992    0.0000 C   0  0
   10.9462   10.4648    0.0000 N   0  0
    3.9978   -2.2972    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -4.2452   -7.0125    0.0000 O   0  0
   -3.1582   -8.0475    0.0000 C   0  0
   -3.5099   -9.5057    0.0000 C   0  0
   -1.7194   -7.6234    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 N   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 22  2  0
  6 28  1  0
 28  3  1  0
  3 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 42 47  1  0
 47 48  2  0
 48 39  1  0
 38 49  1  0
 49 35  1  0
 49 50  2  0
 50 32  1  0
M  END
> <name>
CCI_2022

> <id>
29867

> <plate>
HYCPK24644

> <well>
L13

> <supplier_cmpd_name>
MK-8353

> <ctcr_id>
15710

> <supplier_cmpd_id>
HY-111407

> <smiles>
CS[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCH900353,HY-111407,MK-8353,MK-8353}

> <pdid>
PD078742

> <targets>
{ERK}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
   18.0622    1.5241    0.0000 E   0  0
    6.4998   -5.2403    0.0000 C   0  0
    6.5003   -3.7403    0.0000 C   0  0
    7.7998   -2.9895    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    3.8964    0.7553    0.0000 C   0  0
    3.8938    2.2553    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4007   -1.4818    0.0000 C   0  0
   11.6971   -0.7274    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   12.9875    1.5302    0.0000 O   0  0
   12.9802    3.0310    0.0000 C   0  0
   14.2758    3.7886    0.0000 C   0  0
   14.2684    5.2894    0.0000 N   0  0
   15.5622    6.0485    0.0000 C   0  0
   15.5519    7.5484    0.0000 C   0  0
   14.2477    8.2894    0.0000 O   0  0
   12.9538    7.5305    0.0000 C   0  0
   12.9642    6.0305    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
    9.0939    0.7636    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  9 19  1  0
 19 20  3  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 24 34  1  0
 34 35  2  0
 35 21  1  0
A    1
E
M  END
> <name>
CCI_2022

> <id>
29868

> <plate>
HYCPK24638

> <well>
D18

> <supplier_cmpd_name>
EOAI3402143

> <ctcr_id>
14820

> <supplier_cmpd_id>
HY-111408

> <smiles>
['E'].CCCC(NC(=O)\C(=C\c1nc(Cl)ccc1Cl)\C#N)c2ccc(OCCN3CCOCC3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111408,EOAI3402143,EOAI3402143}

> <pdid>
PD134076

> <targets>
{Deubiquitinase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   -0.2242   -5.5070    0.0000 C   0  0
   -0.6898   -4.0811    0.0000 C   0  0  1  0  0  0
   -2.1584   -3.7716    0.0000 C   0  0
   -2.6265   -2.3465    0.0000 C   0  0
   -4.0947   -2.0392    0.0000 C   0  0
   -5.0949   -3.1571    0.0000 C   0  0
   -4.6269   -4.5822    0.0000 C   0  0
   -3.1587   -4.8895    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    8.1956   -0.1702    0.0000 C   0  0
    8.5482    1.2878    0.0000 O   0  0
    9.2823   -1.2042    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 C   0  0
   -4.2067    3.2905    0.0000 O   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
29869

> <plate>
HYCPK24642

> <well>
I6

> <supplier_cmpd_name>
PLX51107

> <ctcr_id>
15432

> <supplier_cmpd_id>
HY-111422

> <smiles>
C[C@@H](c1ccccn1)n2cc(c3ccc(cc3)C(=O)O)c4ncc(cc24)c5c(C)onc5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111422,PLX51107,PLX51107}

> <pdid>
PD078462

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
   -0.7526    1.2945    0.0000 C   0  0
   -2.2578    1.2945    0.0000 C   0  0
   -3.0105    0.0000    0.0000 C   0  0  2  0  0  0
   -3.7631   -1.2945    0.0000 C   0  0
   -5.2683   -1.2945    0.0000 C   0  0
   -6.0209    0.0000    0.0000 C   0  0
   -5.2683    1.2945    0.0000 N   0  0
   -3.7631    1.2945    0.0000 C   0  0
   -6.0167    2.5953    0.0000 C   0  0
   -5.2642    3.8930    0.0000 C   0  0
   -6.0116    5.1935    0.0000 C   0  0
   -7.5116    5.1966    0.0000 N   0  0
   -8.2642    3.8990    0.0000 C   0  0
   -9.7313    3.5906    0.0000 N   0  0
   -9.8911    2.0991    0.0000 C   0  0
   -8.5221    1.4862    0.0000 C   0  0
   -8.2129    0.0177    0.0000 C   0  0
   -9.2482   -1.0609    0.0000 C   0  0
   -8.8296   -2.5013    0.0000 C   0  0
   -7.3729   -2.8589    0.0000 N   0  0
   -6.3347   -1.7762    0.0000 C   0  0
   -6.7534   -0.3358    0.0000 N   0  0
   -7.5168    2.5985    0.0000 C   0  0
   -2.2578   -1.2945    0.0000 N   0  0
   -0.7526   -1.2945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  1  0
 24 10  2  0
 24 14  1  0
  4 25  1  0
 25 26  1  0
 26  1  1  0
M  END
> <name>
CCI_2022

> <id>
29870

> <plate>
HYCPK24639

> <well>
N5

> <supplier_cmpd_name>
BDP9066

> <ctcr_id>
15081

> <supplier_cmpd_id>
HY-111424

> <smiles>
C1CC[C@@]2(CCCN(C2)c3cc[nH]c4ncc(c5ccncn5)c34)NC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111424,BDP9066,BDP9066}

> <pdid>

> <targets>
{Ras}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -0.7536    5.2860    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 N   0  0
    2.6351    3.3939    0.0000 C   0  0
    3.7545    4.3923    0.0000 S   0  0
    2.9406    1.9253    0.0000 N   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -3.1320    6.4515    0.0000 C   0  0
   -3.9219    7.7267    0.0000 C   0  0
   -3.2125    9.0483    0.0000 C   0  0
   -1.7132    9.0948    0.0000 C   0  0
   -0.9233    7.8196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
29871

> <plate>
HYCPK24642

> <well>
H22

> <supplier_cmpd_name>
SSE15206

> <ctcr_id>
15421

> <supplier_cmpd_id>
HY-111425

> <smiles>
COc1cc(cc(OC)c1OC)C2CC(=NN2C(=S)N)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111425,SSE15206,SSE15206}

> <pdid>
PD098271

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1962   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  7  1  0
 20 11  1  0
M  END
> <name>
CCI_2022

> <id>
29872

> <plate>
HYCPK24637

> <well>
P7

> <supplier_cmpd_name>
1,4-Chrysenequinone

> <ctcr_id>
6079

> <supplier_cmpd_id>
HY-111441

> <smiles>
O=C1C=CC(=O)c2c1ccc3c4ccccc4ccc23

> <pd_targets>
{LMNA,CYP2C19,RORC,HIF1A,TP53,PROTEASE,ALDH1A1,KMT2A,MEN1,CYP1A2,ALD,HPGD,CYP2D6,CYP2C9,FFP,ALOX12,MAPK1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Epigenetic regulator","Cytochrome P450","Nuclear receptor",Protease,Oxidoreductase,Reader,Transferase,Kinase,"Cytochrome P450 family 2","Nuclear
 hormone receptor subfamily 1","Cysteine protease",Bromodomain,"Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Cysteine protease
 PAC clan","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cysteine protease CA clan","CMGC protein kinase group","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3
","Cysteine protease C3A subfamily","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 2C9","Cysteine protease C1A family","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CYP1 family",
"Prostaglandin synthases",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Cellular responses to external stimuli","Immune System",Mitotic,"Biological oxidations","RNA Polymerase II Transcription","Cellular response
s to stress","Cell Cycle Checkpoints","Metabolism of lipids","Innate Immune System","M Phase","Phase I - Functionalization of compounds","Generic Transcription Pathway","Cellular response to hypoxia",
"G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type",
"Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Biosynthesis of DHA-der
ived SPMs","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Anaphase",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Res
ponse","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Stabilization of p53","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of t
he E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HRYSENE1,4-QUINON,4QUINON,"1,4-Chrysenequinone","1,4Chrysenequinone","Chrysene-1,4-dione","Chrysene1,4dione",100900-16-1,100900161,"1,4-Chrysenedione","1,4Chrysenedione","Chrysene-1,4-quinone","Chrys
ene1,4quinone",CHEMBL421215,1-4-CHRYSENEQUINONE,14CHRYSENEQUINONE,Prestwick_898,Prestwick898,Prestwick-898,"Prestwick 898","1,4-Chrysenedione #","1,4Chrysenedione #",Prestwick0_000615,Prestwick0000615
,Prestwick0-000615,"Prestwick0 000615",Prestwick1_000615,Prestwick1000615,Prestwick1-000615,"Prestwick1 000615",Prestwick2_000615,Prestwick2000615,Prestwick2-000615,"Prestwick2 000615",Prestwick3_00,P
restwick300,Prestwick3-00,"Prestwick3 00",Prestw-615}

> <pdid>
PD001195

> <targets>
{Aryl Hydrocarbon Receptor}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{180933}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 O   0  0
   -9.0976    5.2432    0.0000 C   0  0
   -7.7986    5.9932    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 16  1  0
M  END
> <name>
CCI_2022

> <id>
29873

> <plate>
HYCPK24642

> <well>
I18

> <supplier_cmpd_name>
CeMMEC1

> <ctcr_id>
11848

> <supplier_cmpd_id>
HY-111445

> <smiles>
O=C2c1ccccc1C(=CN2C)C(=O)Nc3ccc4OCCOc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CeMMEC1,440662-09-9,440662099,Oprea1_520920,Oprea1520920,Oprea1-520920,"Oprea1 520920",SCHEMBL20942542,BCP19839,EX-A1815,EXA1815,EiM08-22966,EiM0822966,STL155079,ZINC61721436,AKOS005754739,MCULE-8982
620217,MCULE8982620217,HY-111445,HY111445,CS-0040872,CS0040872,T4345}

> <pdid>
PD044150

> <targets>
{BRD4,TAF1,DNA/RNA Synthesis,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Metabolism,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24152379}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -1.3026   -5.2488    0.0000 N   0  0
   -1.3002   -3.7488    0.0000 C   0  0
   -0.0071   -7.5017    0.0000 C   0  0
   -0.0095   -9.0017    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -2.6036    5.9971    0.0000 C   0  0
   -2.6069    7.4971    0.0000 F   0  0
   -3.9012    5.2447    0.0000 F   0  0
   -3.9042    6.7445    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
 11 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  3  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
29874

> <plate>
HYCPK24634

> <well>
G3

> <supplier_cmpd_name>
BAY-678

> <ctcr_id>
14138

> <supplier_cmpd_id>
HY-111457A

> <smiles>
CC(=O)C1=C(C)N(C(=O)N[C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111457A,BAY-678,BAY-678}

> <pdid>
PD053850

> <targets>
{Elastase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
    1.2910    8.2504    0.0000 F   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
   -1.6952   -5.1942    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
  6 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 18 19  1  0
 19  2  2  0
 19 20  1  0
 20 21  3  0
M  END
> <name>
CCI_2022

> <id>
29875

> <plate>
HYCPK24638

> <well>
B10

> <supplier_cmpd_name>
GSK2643943A

> <ctcr_id>
14800

> <supplier_cmpd_id>
HY-111458

> <smiles>
Nc1[nH]c2cc(\C=C\c3cccc(F)c3)ccc2c1C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111458,GSK2643943A,GSK2643943A}

> <pdid>
PD102341

> <targets>
{Deubiquitinase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    8.9930    4.0667    0.0000 Cl  0  0
    5.2059    1.4944    0.0000 C   0  0
    3.9046    0.7483    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 F   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1884    2.6408    0.0000 C   0  0
   -2.3980    3.8950    0.0000 N   0  0
   -3.3715    5.0351    0.0000 C   0  0
   -3.1753    6.5222    0.0000 C   0  0
   -4.3651    7.4356    0.0000 N   0  0
   -5.7511    6.8620    0.0000 C   0  0
   -5.9473    5.3748    0.0000 C   0  0
   -4.7575    4.4614    0.0000 C   0  0
   -4.6405    2.9668    0.0000 N   0  0
   -4.1689    8.9235    0.0000 C   0  0
   -2.7838    9.4995    0.0000 C   0  0
   -2.5900   10.9869    0.0000 C   0  0
   -3.7813   11.8985    0.0000 N   0  0
   -3.5875   13.3859    0.0000 C   0  0
   -5.1663   11.3226    0.0000 C   0  0
   -5.3601    9.8352    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 20 12  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 28 29  1  0
 29 21  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 30  1  0
M  END
> <name>
CCI_2022

> <id>
29876

> <plate>
HYCPK24645

> <well>
O12

> <supplier_cmpd_name>
JAK-IN-5 (hydrochloride)

> <ctcr_id>
15848

> <supplier_cmpd_id>
HY-111471A

> <smiles>
Cl.CCc1cc(O)c(F)cc1c2ccc3c(n[nH]c3c2)c4nc5CN(CCc5[nH]4)C6CCN(C)CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111471A,"JAK-IN-5 (hydrochloride)","JAK-IN-5 (hydrochloride)"}

> <pdid>
PD156876

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    4.6488   -0.7550    0.0000 O   0  0
    3.7948   -1.9882    0.0000 C   0  0
    4.4323   -3.3409    0.0000 C   0  0
    5.4442   -2.2720    0.0000 C   0  0
    5.7243   -3.6748    0.0000 C   0  0
    2.8202   -3.2910    0.0000 C   0  0
    3.1750   -4.6839    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.3525   -5.0284    0.0000 C   0  0
    2.7884   -6.4183    0.0000 N   0  0
    1.3063   -6.2946    0.0000 C   0  0
    0.0066   -7.0449    0.0000 C   0  0
   -1.2925   -6.2949    0.0000 C   0  0
   -2.5915   -7.0449    0.0000 C   0  0
   -2.5915   -8.5449    0.0000 C   0  0
   -3.7058   -9.5479    0.0000 O   0  0
   -3.0957  -10.9182    0.0000 C   0  0
   -1.6039  -10.7614    0.0000 O   0  0
   -1.2924   -9.2949    0.0000 C   0  0
    0.0066   -8.5449    0.0000 C   0  0
    0.9316   -4.8552    0.0000 C   0  0
   -0.1880   -3.8559    0.0000 C   0  0
   -1.6401   -4.2107    0.0000 N   0  0
   -2.6763   -3.1262    0.0000 C   0  0
   -4.1336   -3.4813    0.0000 C   0  0
   -2.2552   -1.6865    0.0000 C   0  0
   -0.7978   -1.3314    0.0000 C   0  0
    0.2384   -2.4159    0.0000 C   0  0
    2.2050   -4.0624    0.0000 N   0  0
    5.4067   -6.1006    0.0000 C   0  0
    5.3362   -4.9293    0.0000 C   0  0
    2.2999   -1.8647    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 18  1  0
 19 20  2  3
 20 12  1  0
 11 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  3
 28 22  1  0
 21 29  1  0
 29  9  1  0
  8 30  1  0
 30 31  1  0
 31  3  1  0
  2 32  1  0
M  END
> <name>
CCI_2022

> <id>
29877

> <plate>
HYCPK24642

> <well>
N9

> <supplier_cmpd_name>
SM 16

> <ctcr_id>
12631

> <supplier_cmpd_id>
HY-111482

> <smiles>
O=C(C1(CC2)CCC2(C3=NC(C4=CC=C(OCO5)C5=C4)=C(C6=NC(C)=CC=C6)N3)CC1)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SM16,"SM 16",614749-78-9,614749789,SCHEMBL376161,BCP30149,EX-A2801,EXA2801,"SM-16; SM 16","SM16; SM 16",AC-31419,AC31419,BS-17206,BS17206,HY-111482,HY111482,AK00783515,CS-0042167,CS0042167,T4975}

> <pdid>
PD102338

> <targets>
{ALK4,ALK5,TGF-² Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,TGF-beta/Smad}

> <pubchem_cids>
{10387982}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    5.2089   -5.9859    0.0000 F   0  0
    3.9021   -3.7404    0.0000 C   0  0
    5.1985   -2.9859    0.0000 F   0  0
    2.6004   -2.9949    0.0000 C   0  0
   -2.5536    4.4230    0.0000 C   0  0
   -4.0507    4.3052    0.0000 N   0  0
   -4.8964    5.5441    0.0000 C   0  0
   -6.3932    5.4343    0.0000 N   0  0
   -7.2375    6.6751    0.0000 C   0  0
   -6.7151    8.0676    0.0000 C   0  0
   -7.8989    8.9887    0.0000 C   0  0
   -9.1408    8.1474    0.0000 N   0  0
   -8.7244    6.7063    0.0000 N   0  0
   -9.6384    5.5170    0.0000 C   0  0
   -4.2462    6.8959    0.0000 N   0  0
   -2.7505    7.0088    0.0000 C   0  0
   -1.9049    5.7699    0.0000 C   0  0
   -0.4091    5.8823    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
 31 32  1  0
 25 33  2  0
 33 34  1  0
 34 35  2  0
 35 23  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
29878

> <plate>
HYCPK24644

> <well>
K18

> <supplier_cmpd_name>
AZD-0364

> <ctcr_id>
15702

> <supplier_cmpd_id>
HY-111483

> <smiles>
COC[C@H]1Cn2cc(nc2C(=O)N1Cc3ccc(F)c(F)c3)c4nc(Nc5ccnn5C)ncc4C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD0364,HY-111483,Tizaterkib,AZD-0364}

> <pdid>
PD102336

> <targets>
{ERK}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    0.0102    7.5017    0.0000 O   0  0
    1.3122    8.2482    0.0000 C   0  0
    1.3177    9.7490    0.0000 C   0  0
    2.6197   10.4955    0.0000 N   0  0
    2.9704   11.9168    0.0000 C   0  0
    4.4173   11.5212    0.0000 C   0  0
    5.7171   12.2592    0.0000 C   0  0
    7.0112   11.5007    0.0000 F   0  0
    4.0217   10.0743    0.0000 C   0  0
    1.3026    5.2488    0.0000 C   0  0
    1.3002    3.7488    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  2  1  0
 12  6  1  0
  4 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 20  1  0
 16 26  1  0
 26 27  2  0
 27 13  1  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 28  1  0
M  END
> <name>
CCI_2022

> <id>
29879

> <plate>
HYCPK24635

> <well>
C16

> <supplier_cmpd_name>
GDC-0927

> <ctcr_id>
14287

> <supplier_cmpd_id>
HY-111484

> <smiles>
CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SRN-927,HY-111484,GDC-0927,GDC-0927}

> <pdid>
PD102333

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    3.8919   -5.2525    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.6154   -4.4691    0.0000 C   0  0
    0.0173   -4.4693    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    4.2128    0.7135    0.0000 C   0  0
    5.7048    0.8679    0.0000 C   0  0
    6.3128   -0.5033    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18  5  1  0
 18  9  2  0
  7 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 27 28  1  0
 28  2  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
29880

> <plate>
HYCPK24642

> <well>
K10

> <supplier_cmpd_name>
INCB-057643

> <ctcr_id>
15444

> <supplier_cmpd_id>
HY-111485

> <smiles>
CN1C=C(c2cc(cc3N(C)C(=O)C(C)(C)Oc23)S(=O)(=O)C)c4cc[nH]c4C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111485,INCB-057643,INCB-057643}

> <pdid>
PD098297

> <targets>
{Apoptosis,Epigenetic Reader Domain}

> <classes>
{Apoptosis,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    4.2369   -1.9432    0.0000 C   0  0
    4.8891   -3.2939    0.0000 C   0  0
    6.3850   -3.4040    0.0000 F   0  0
    5.7326   -2.0536    0.0000 F   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.4991   -8.4771    0.0000 F   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 O   0  0
   -2.1578   -3.7735    0.0000 C   0  0
   -3.1610   -4.8886    0.0000 C   0  0
   -4.6284   -4.5775    0.0000 C   0  0
   -5.0926   -3.1511    0.0000 C   0  0
   -6.5602   -2.8368    0.0000 C   0  0
   -7.0226   -1.4089    0.0000 C   0  0
   -8.4901   -1.0946    0.0000 C   0  0
   -8.9523    0.3324    0.0000 O   0  0
   -9.4952   -2.2080    0.0000 O   0  0
   -4.0895   -2.0359    0.0000 C   0  0
   -2.6221   -2.3471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 21 12  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 32 33  2  0
 33 23  1  0
M  END
> <name>
CCI_2022

> <id>
29881

> <plate>
HYCPK24635

> <well>
C18

> <supplier_cmpd_name>
LSZ-102

> <ctcr_id>
14288

> <supplier_cmpd_id>
HY-111486

> <smiles>
CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(\C=C\C(=O)O)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111486,LSZ-102,LSZ-102}

> <pdid>
PD102331

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  1  0  0  0
    2.9618   -4.0686    0.0000 O   0  0
    4.2484   -3.2975    0.0000 C   0  0  2  0  0  0
    3.9126   -1.8356    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    3.0081   -0.3524    0.0000 C   0  0
    2.1027    0.8435    0.0000 O   0  0
    4.4972   -0.1657    0.0000 C   0  0
    5.0807    1.2162    0.0000 O   0  0
    5.6292   -3.8854    0.0000 C   0  0
    6.8880   -3.0787    0.0000 C   0  0
    8.2199   -3.7685    0.0000 C   0  0
    8.2886   -5.2669    0.0000 C   0  0
    7.0252   -6.0755    0.0000 C   0  0
    5.6932   -5.3857    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 24 20  1  0
 24 25  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
 22 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
29882

> <plate>
HYCPK24639

> <well>
N15

> <supplier_cmpd_name>
Desisobutyryl-ciclesonide

> <ctcr_id>
15074

> <supplier_cmpd_id>
HY-111490

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)C6CCCCC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CIC-AP,"Ciclesonide active principle",HY-111490,Desisobutyryl-ciclesonide,Desisobutyryl-ciclesonide}

> <pdid>
PD078440

> <targets>
{Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 N   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8967   -0.7548    0.0000 C   0  0
   -5.1934   -1.5089    0.0000 C   0  0
   -5.1888   -3.0089    0.0000 C   0  0
   -3.8875   -3.7549    0.0000 C   0  0
   -2.5907   -3.0009    0.0000 C   0  0
   -2.5953   -1.5009    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9014    3.7477    0.0000 O   0  0
   -1.3028    3.7520    0.0000 N   0  0
   -1.3044    5.2528    0.0000 C   0  0
   -0.0077    6.0069    0.0000 C   0  0
   -0.0123    7.5069    0.0000 C   0  0
   -1.3136    8.2529    0.0000 C   0  0
   -1.3182    9.7529    0.0000 Cl  0  0
   -2.6103    7.4989    0.0000 C   0  0
   -3.9117    8.2449    0.0000 Cl  0  0
   -2.6057    5.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
M  END
> <name>
CCI_2022

> <id>
29883

> <plate>
HYCPK24634

> <well>
G21

> <supplier_cmpd_name>
NAcM-OPT

> <ctcr_id>
14136

> <supplier_cmpd_id>
HY-111505

> <smiles>
CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111505,NAcM-OPT,NAcM-OPT}

> <pdid>
PD055040

> <targets>
{E1/E2/E3 Enzyme,NEDD8-activating Enzyme}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
   -2.6041   -2.9862    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 N   0  0
   -1.3127   -5.2403    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4965    5.2441    0.0000 N   0  0
   -5.1957    5.9927    0.0000 C   0  0
   -5.1904    7.4927    0.0000 N   0  0
   -3.8888    8.2382    0.0000 C   0  0
   -2.5924    7.4838    0.0000 C   0  0
   -2.5975    5.9838    0.0000 C   0  0
   -3.8991    5.2382    0.0000 N   0  0
   -1.3004    5.2289    0.0000 C   0  0
    0.0025    5.9724    0.0000 C   0  0
    1.2978    5.2159    0.0000 C   0  0
    1.2902    3.7159    0.0000 C   0  0
   -0.0126    2.9724    0.0000 N   0  0
   -1.3078    3.7289    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 N   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 22 36  2  0
 36 17  1  0
  6 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
M  END
> <name>
CCI_2022

> <id>
29884

> <plate>
HYCPK24638

> <well>
L12

> <supplier_cmpd_name>
PDGFR± kinase inhibitor 1

> <ctcr_id>
14883

> <supplier_cmpd_id>
HY-111507

> <smiles>
CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111507,"PDGFR± kinase inhibitor 1","PDGFR± kinase inhibitor 1"}

> <pdid>
PD126261

> <targets>
{PDGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    2.5868   -5.9998    0.0000 S   0  0
    1.2903   -5.2455    0.0000 O   0  0
    2.5916   -4.4998    0.0000 O   0  0
    2.5814   -7.5006    0.0000 C   0  0
    3.8777   -8.2554    0.0000 C   0  0
    3.8722   -9.7553    0.0000 C   0  0
    2.5704  -10.5006    0.0000 C   0  0
    2.5650  -12.0006    0.0000 F   0  0
    1.2741   -9.7459    0.0000 C   0  0
    1.2796   -8.2459    0.0000 C   0  0
   -0.0167   -7.4912    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 23  1  0
 29 30  2  0
 24 31  1  0
 31 32  2  3
 32 21  1  0
M  END
> <name>
CCI_2022

> <id>
29885

> <plate>
HYCPK24643

> <well>
B5

> <supplier_cmpd_name>
PI3K/mTOR Inhibitor-2

> <ctcr_id>
15515

> <supplier_cmpd_id>
HY-111508

> <smiles>
COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2F)C3=CN4C(=NC=C(Cl)C4=O)C=C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111508,"PI3K/mTOR Inhibitor-2","PI3K/mTOR Inhibitor-2"}

> <pdid>
PD126260

> <targets>
{mTOR,PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    1.3009   -3.7516    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
29886

> <plate>
HYCPK24634

> <well>
G9

> <supplier_cmpd_name>
GSTO1-IN-1

> <ctcr_id>
14142

> <supplier_cmpd_id>
HY-111530

> <smiles>
CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111530,GSTO1-IN-1,GSTO1-IN-1}

> <pdid>
PD078551

> <targets>
{Gutathione S-transferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4760   -3.7631    0.0000 C   0  0
   -6.4656   -5.2630    0.0000 C   0  0
   -5.1614   -6.0040    0.0000 O   0  0
   -7.7595   -6.0220    0.0000 C   0  0
   -9.0636   -5.2810    0.0000 C   0  0
   -9.0740   -3.7810    0.0000 C   0  0
  -10.3782   -3.0401    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29887

> <plate>
HYCPK24634

> <well>
K17

> <supplier_cmpd_name>
MAGL-IN-1

> <ctcr_id>
14182

> <supplier_cmpd_id>
HY-111538

> <smiles>
CC(C)c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3cc(O)ccc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111538,MAGL-IN-1,MAGL-IN-1}

> <pdid>
PD117431

> <targets>
{MAGL}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -1.1509   -2.6325    0.0000 O   0  0
    0.3114   -2.9665    0.0000 S   0  0
    0.7960   -4.3861    0.0000 O   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 N   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    6.8190   -0.8280    0.0000 N   0  0
    5.9364    0.3690    0.0000 C   0  0
    6.8240    1.5783    0.0000 C   0  0
    8.2483    1.1078    0.0000 C   0  0
    8.2410   -0.3922    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
29888

> <plate>
HYCPK24634

> <well>
P8

> <supplier_cmpd_name>
M1001

> <ctcr_id>
14259

> <supplier_cmpd_id>
HY-111547

> <smiles>
O=S1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111547,M1001,M1001}

> <pdid>
PD126256

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.0987    0.3738    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4954    0.7438    0.0000 C   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 C   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9  3  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
29889

> <plate>
HYCPK24642

> <well>
G18

> <supplier_cmpd_name>
Bobcat339 (hydrochloride)

> <ctcr_id>
16145

> <supplier_cmpd_id>
HY-111558A

> <smiles>
Cl.NC1=NC(=O)N(C=C1Cl)c2cccc(c2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111558A,"Bobcat339 (hydrochloride)","Bobcat339 (hydrochloride)"}

> <pdid>
PD102313

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    1.7254   -4.6005    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  6
 23 25  1  0
 25 13  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  5  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
CCI_2022

> <id>
29890

> <plate>
HYCPK24635

> <well>
K6

> <supplier_cmpd_name>
Melengestrol acetate

> <ctcr_id>
836

> <supplier_cmpd_id>
HY-111614

> <smiles>
CC(=O)O[C@]1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{TGR,FFP,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transferase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{SR-05000001932,SR05000001932,"meleges-trol acetate","melegestrol acetate","MELEGESTROL ACETATE",SCHEMBL15079259,HMS3264F06,HMS3373F19,Pharmakon1600-01505727,Pharmakon160001505727,NSC759233,AKOS015962
873,CCG-213538,CCG213538,NSC-759233,SBI-0206916.P001,SBI0206916.P001,AB01563331_01,AB0156333101,AB01563331-01,"AB01563331 01",SR-05000001932-1,SR050000019321,SR-05000001932-3,SR050000019323,1505727,"M
ELENGESTROL ACETATE"}

> <pdid>
PD000310

> <targets>
{}

> <classes>
{progestin,antineoplastic}

> <pubchem_cids>
{45006159}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 N   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1991   -2.9856    0.0000 C   0  0
   -6.5020   -3.7290    0.0000 N   0  0
   -7.7973   -2.9724    0.0000 C   0  0
   -7.7897   -1.4725    0.0000 C   0  0
   -6.4869   -0.7290    0.0000 C   0  0
   -5.1917   -1.4855    0.0000 N   0  0
   -9.0841   -0.7128    0.0000 C   0  0
  -10.3882   -1.4540    0.0000 O   0  0
   -9.0744    0.7880    0.0000 N   0  0
  -10.3688    1.5476    0.0000 C   0  0  1  0  0  0
  -10.4992    3.0291    0.0000 C   0  0
  -11.9648    3.3484    0.0000 C   0  0
  -12.7214    2.0531    0.0000 O   0  0
  -11.7233    0.9334    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
CCI_2022

> <id>
29891

> <plate>
HYCPK24634

> <well>
C17

> <supplier_cmpd_name>
Ervogastat

> <ctcr_id>
14081

> <supplier_cmpd_id>
HY-111620

> <smiles>
CCOc1cccnc1Oc2cncc(c2)c3ncc(cn3)C(=O)N[C@H]4CCOC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-06865571,HY-111620,Ervogastat,Ervogastat}

> <pdid>

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
   11.6963    0.7681    0.0000 C   0  0
   11.6990   -0.7319    0.0000 N   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   20.8002   -1.4660    0.0000 N   0  0
   22.0989   -0.7138    0.0000 C   0  0
   22.0937    0.7863    0.0000 C   0  0
   23.3902    1.5408    0.0000 C   0  0
   24.6918    0.7953    0.0000 N   0  0
   24.6970   -0.7047    0.0000 C   0  0
   25.9986   -1.4502    0.0000 C   0  0
   26.0038   -2.9502    0.0000 C   0  0
   27.3054   -3.6957    0.0000 Cl  0  0
   24.7074   -3.7047    0.0000 C   0  0
   23.4057   -2.9592    0.0000 C   0  0
   23.4005   -1.4592    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
 20 14  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 28  1  0
 38 32  1  0
M  END
> <name>
CCI_2022

> <id>
29892

> <plate>
HYCPK24641

> <well>
J19

> <supplier_cmpd_name>
DC661

> <ctcr_id>
15320

> <supplier_cmpd_id>
HY-111621

> <smiles>
CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc3ccnc4cc(Cl)ccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111621,DC661,DC661}

> <pdid>
PD102306

> <targets>
{Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
29893

> <plate>
HYCPK24638

> <well>
D16

> <supplier_cmpd_name>
PluriSIn #2

> <ctcr_id>
14819

> <supplier_cmpd_id>
HY-111630

> <smiles>
FC1=CN(C(=O)Nc2ccccc2)C(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111630,"PluriSIn #2","PluriSIn #2"}

> <pdid>
PD156882

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0  2  0  0  0
   -7.1654   -0.5148    0.0000 C   0  0  1  0  0  0
   -7.1347   -2.0050    0.0000 C   0  0
   -5.8201   -2.7290    0.0000 C   0  0
   -5.7903   -4.2287    0.0000 C   0  0
   -4.5353   -1.9533    0.0000 C   0  0
   -3.2511   -1.1781    0.0000 N   0  0
   -7.9200    0.7816    0.0000 C   0  0
   -7.9200    2.2816    0.0000 C   0  0
   -9.2376    0.0647    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 12  1  6
 14 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  3  0
 15 21  1  0
 21 14  1  0
 21 22  1  0
 21 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  2  0
 26  4  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29894

> <plate>
HYCPK24635

> <well>
K10

> <supplier_cmpd_name>
Epsilon-momfluorothrin

> <ctcr_id>
14385

> <supplier_cmpd_id>
HY-111634

> <smiles>
COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C(\C)/C#N)C2(C)C)c(F)c1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111634,Epsilon-momfluorothrin,Epsilon-momfluorothrin}

> <pdid>
PD117636

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  2  0  0  0
   -1.2149    3.8587    0.0000 O   0  0
   -0.7536    5.2860    0.0000 C   0  0  2  0  0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3336    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  1  0  0  0
    1.6225    6.5037    0.0000 N   0  0
    1.0080    7.8729    0.0000 N   0  3
    0.3937    9.2414    0.0000 N   0  5
    1.2121    3.8625    0.0000 C   0  0  1  0  0  0
    2.6367    3.3928    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  1
 11 12  2  0
 12 13  2  0
 10 14  1  0
 14  5  1  0
 14 15  1  1
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19  2  1  0
 19 20  1  0
M  CHG  2  12   1  13  -1
M  END
> <name>
CCI_2022

> <id>
29895

> <plate>
HYCPK24635

> <well>
F4

> <supplier_cmpd_name>
3'-Azido-3'-deoxy-5-methylcytidine

> <ctcr_id>
14324

> <supplier_cmpd_id>
HY-111640

> <smiles>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)C(=O)N=C1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111640,3'-Azido-3'-deoxy-5-methylcytidine,3'-Azido-3'-deoxy-5-methylcytidine}

> <pdid>
PD102300

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    6.3813   -4.7014    0.0000 Cl  0  5
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  3
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0  2  0  0  0
    0.7083   -8.3597    0.0000 C   0  0
    1.1765   -9.7848    0.0000 C   0  0  2  0  0  0
    2.6447  -10.0919    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
   -1.7600   -9.1707    0.0000 C   0  0  1  0  0  0
   -3.2284   -8.8605    0.0000 C   0  0
   -3.6947   -7.4348    0.0000 C   0  0
   -4.2304   -9.9768    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  1  1
 25 26  1  0
 25 27  1  0
M  CHG  2   1  -1   5   1
M  END
> <name>
CCI_2022

> <id>
29896

> <plate>
HYCPK24644

> <well>
K11

> <supplier_cmpd_name>
Gboxin

> <ctcr_id>
15697

> <supplier_cmpd_id>
HY-111651

> <smiles>
[Cl-].CCc1[n+](C)c2ccccc2n1CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111651,Gboxin,Gboxin}

> <pdid>
PD008239

> <targets>
{ATP Synthase,Mitochondrial Metabolism}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    7.3942   -1.0015    0.0000 C   0  0
    5.9605   -1.4426    0.0000 O   0  0
    5.6245   -2.9054    0.0000 C   0  0
    6.7236   -3.9262    0.0000 C   0  0
    6.3890   -5.3884    0.0000 C   0  0
    4.9555   -5.8298    0.0000 C   0  0
    3.8564   -4.8090    0.0000 C   0  0
    4.1959   -3.3461    0.0000 C   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9879    2.6747    0.0000 N   0  0
   -6.4214    2.2303    0.0000 C   0  0
   -7.5231    3.2482    0.0000 O   0  0
   -6.7527    0.7673    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 N   0  0
    1.5767   -2.8095    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 23 24  1  0
 24 25  1  0
 25 11  1  0
 25 26  1  0
 26  9  2  0
M  END
> <name>
CCI_2022

> <id>
29897

> <plate>
HYCPK24637

> <well>
N9

> <supplier_cmpd_name>
LDC7559

> <ctcr_id>
14764

> <supplier_cmpd_id>
HY-111674

> <smiles>
COc1ccccc1c2cc3COc4cc(NC(=O)C)ccc4Cn3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111674,LDC7559,LDC7559}

> <pdid>
PD055034

> <targets>
{Pyroptosis}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    7.9311  -15.0781    0.0000 C   0  0
    6.6448  -14.3066    0.0000 C   0  0  1  0  0  0
    5.3337  -15.0353    0.0000 O   0  0
    6.6702  -12.8085    0.0000 C   0  0
    5.4731  -11.9048    0.0000 O   0  0
    5.9720  -10.5154    0.0000 C   0  0
    7.4624  -10.5144    0.0000 N   0  0
    7.8997  -11.9493    0.0000 N   0  0
    5.3638   -9.1434    0.0000 C   0  0  2  0  0  0
    5.9035   -7.7439    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0  2  0  0  0
    3.9643   -8.6037    0.0000 C   0  0
    3.9195   -5.8781    0.0000 N   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  9  6  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
 11 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
29898

> <plate>
HYCPK24644

> <well>
K19

> <supplier_cmpd_name>
PTI-428

> <ctcr_id>
15703

> <supplier_cmpd_id>
HY-111680

> <smiles>
C[C@@H](O)c1oc(nn1)[C@@H]2C[C@H](C2)NC(=O)c3onc(c3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PTI-428,HY-111680,Nesolicaftor,PTI-428}

> <pdid>
PD117632

> <targets>
{Autophagy,CFTR}

> <classes>
{Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -1.3016    5.2525    0.0000 C   0  0
   -1.3022    3.7525    0.0000 O   0  0
   -0.0032    3.0007    0.0000 C   0  0
   -0.0017    1.5007    0.0000 C   0  0
    1.2981    0.7521    0.0000 C   0  0
    2.5963    1.5034    0.0000 C   0  0
    2.5948    3.0034    0.0000 C   0  0
    3.8923    3.7578    0.0000 O   0  0
    3.8886    5.2578    0.0000 C   0  0
    1.2950    3.7521    0.0000 N   0  0
    1.2996   -0.7488    0.0000 C   0  0  2  0  0  0
    2.5981    0.0022    0.0000 O   0  0
    0.0019   -1.5028    0.0000 C   0  0
   -1.3004   -0.7569    0.0000 C   0  0
   -2.5980   -1.5109    0.0000 N   0  0
   -3.8996   -0.7654    0.0000 C   0  0
   -2.5934   -3.0109    0.0000 C   0  0
    2.5998   -1.4986    0.0000 C   0  0  2  0  0  0
    2.6014   -2.9994    0.0000 C   0  0
    3.9027   -3.7455    0.0000 C   0  0
    3.9074   -5.2455    0.0000 C   0  0
    2.6106   -5.9995    0.0000 C   0  0
    1.3093   -5.2535    0.0000 C   0  0
    0.0134   -6.0106    0.0000 O   0  0
    0.0201   -7.5106    0.0000 C   0  0
    1.3047   -3.7535    0.0000 C   0  0
    0.0033   -3.0075    0.0000 F   0  0
    3.8989   -0.7472    0.0000 C   0  0
    3.8957    0.7528    0.0000 C   0  0
    5.1931    1.5056    0.0000 C   0  0
    5.1899    3.0056    0.0000 C   0  0
    6.4873    3.7584    0.0000 C   0  0
    6.4841    5.2584    0.0000 Br  0  0
    7.7879    3.0112    0.0000 C   0  0
    7.7912    1.5112    0.0000 C   0  0
    6.4937    0.7584    0.0000 C   0  0
    6.4970   -0.7416    0.0000 N   0  0
    5.1995   -1.4944    0.0000 C   0  0
    5.2058   -2.9952    0.0000 O   0  0
    6.5075   -3.7406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  5 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 19  1  0
 26 27  1  0
 18 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
 36 37  1  0
 37 38  2  0
 38 28  1  0
 38 39  1  0
 39 40  1  0
M  END
> <name>
CCI_2022

> <id>
29899

> <plate>
HYCPK24635

> <well>
J10

> <supplier_cmpd_name>
TBAJ-587

> <ctcr_id>
14368

> <supplier_cmpd_id>
HY-111747

> <smiles>
COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@H](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111747,TBAJ-587,TBAJ-587}

> <pdid>
PD127577

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
   -1.3133    8.2512    0.0000 C   0  0
   -2.6113    7.4994    0.0000 C   0  0
   -2.6101    5.9986    0.0000 C   0  0
   -1.3089    5.2523    0.0000 N   0  0
   -1.3046    3.7523    0.0000 C   0  0
   -0.0012    3.0082    0.0000 C   0  0
    1.2946    3.7638    0.0000 O   0  0
    0.0057    1.5083    0.0000 N   0  0
   -2.6015    2.9986    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7890   -1.5185    0.0000 N   0  0
   -9.0920   -0.7751    0.0000 C   0  0
  -10.3872   -1.5316    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 C   0  0
   -9.0768   -3.7750    0.0000 C   0  0
   -7.7816   -3.0185    0.0000 C   0  0
  -11.6755   -3.7885    0.0000 N   0  0
  -12.9796   -3.0472    0.0000 C   0  0
  -14.2736   -3.8058    0.0000 C   0  0
  -14.2637   -5.3058    0.0000 N   0  0
  -15.5577   -6.0644    0.0000 C   0  0
  -12.9597   -6.0472    0.0000 C   0  0
  -11.6656   -5.2886    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 O   0  0
   -3.8794   -3.7535    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -3.9027    3.7449    0.0000 N   0  0
   -3.9070    5.2449    0.0000 C   0  0
   -5.2104    5.9889    0.0000 N   0  0
   -6.5070    5.2329    0.0000 C   0  0  2  0  0  0
   -7.8108    5.9746    0.0000 C   0  0
   -9.1051    5.2164    0.0000 C   0  0
   -9.0956    3.7165    0.0000 C   0  0  2  0  0  0
   -7.7918    2.9747    0.0000 C   0  0
   -6.4976    3.7329    0.0000 C   0  0
  -10.3921    2.9605    0.0000 O   0  0
  -11.6948    3.7042    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 11  1  0
  9 32  1  0
 32 33  2  0
 33  3  1  0
 33 34  1  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  6
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
29900

> <plate>
HYCPK24639

> <well>
C21

> <supplier_cmpd_name>
EML4-ALK kinase inhibitor 1

> <ctcr_id>
14967

> <supplier_cmpd_id>
HY-111752

> <smiles>
CCc1nc(C(=O)N)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1N[C@@H]5CC[C@H](CC5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111752,"EML4-ALK kinase inhibitor 1","EML4-ALK kinase inhibitor 1"}

> <pdid>
PD156886

> <targets>
{ALK}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -9.0044   -8.4030    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 O   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 12  1  0
 27 21  2  0
M  END
> <name>
CCI_2022

> <id>
29901

> <plate>
HYCPK24644

> <well>
H19

> <supplier_cmpd_name>
DMX-5804

> <ctcr_id>
15681

> <supplier_cmpd_id>
HY-111754

> <smiles>
COCCOc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111754,DMX-5804,DMX-5804}

> <pdid>
PD121864

> <targets>
{MAP4K}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8788   -1.4412    0.0000 C   0  0
    5.3459   -1.1290    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 10  1  0
 21 15  2  0
M  END
> <name>
CCI_2022

> <id>
29902

> <plate>
HYCPK24646

> <well>
E5

> <supplier_cmpd_name>
Jaspamycin

> <ctcr_id>
15907

> <supplier_cmpd_id>
HY-111759

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7-CN-7-C-Ino,HY-111759,Jaspamycin,Jaspamycin}

> <pdid>
PD126283

> <targets>
{Parasite,PKA}

> <classes>
{Anti-infection,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 O   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -5.3262    3.2720    0.0000 N   0  0
   -6.2121    4.4824    0.0000 C   0  0
   -5.3346    5.6990    0.0000 N   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 24 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 28 12  1  0
M  END
> <name>
CCI_2022

> <id>
29903

> <plate>
HYCPK24643

> <well>
J20

> <supplier_cmpd_name>
AZD-7648

> <ctcr_id>
15567

> <supplier_cmpd_id>
HY-111783

> <smiles>
CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncnc5cc4C)ncc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111783,AZD-7648,AZD-7648}

> <pdid>
PD102275

> <targets>
{DNA-PK}

> <classes>
{Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    1.6199   -3.9799    0.0000 C   0  0
    2.7390   -2.9810    0.0000 C   0  0
    4.2067   -3.2906    0.0000 S   0  0
    4.9546   -1.9903    0.0000 C   0  0
    3.9492   -0.8772    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4441   -1.8282    0.0000 C   0  0
    7.3298   -3.0388    0.0000 O   0  0
    7.0504   -0.4553    0.0000 C   0  0
    6.1626    0.7538    0.0000 C   0  0
    6.7657    2.1272    0.0000 N   0  0
    8.2567    2.2916    0.0000 C   0  0
    9.1445    1.0825    0.0000 N   0  0
    8.5413   -0.2909    0.0000 C   0  0
    9.4322   -1.4987    0.0000 N   0  0
   10.9237   -1.3321    0.0000 C   0  0  1  0  0  0
   11.9152   -2.4406    0.0000 C   0  0
   13.2803   -1.8188    0.0000 C   0  0  2  0  0  0
   14.5857   -2.5576    0.0000 O   0  0
   13.1107   -0.3284    0.0000 C   0  0  1  0  0  0
   14.2176    0.6813    0.0000 C   0  0
   15.6482    0.2277    0.0000 O   0  0
   16.7570    1.2392    0.0000 S   0  0
   18.1868    0.7859    0.0000 O   0  0
   16.4351    2.7043    0.0000 O   0  0
   17.8647    2.2506    0.0000 N   0  0
   11.6408   -0.0292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  7  1  0
 17 11  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 31 38  1  0
 38 27  1  0
M  END
> <name>
CCI_2022

> <id>
29904

> <plate>
HYCPK24634

> <well>
C19

> <supplier_cmpd_name>
Subasumstat

> <ctcr_id>
14083

> <supplier_cmpd_id>
HY-111789

> <smiles>
Cc1sc(cc1[C@@H]2NCCc3ccc(Cl)cc23)C(=O)c4cncnc4N[C@H]5C[C@H](O)[C@@H](COS(=O)(=O)N)C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TAK-981,HY-111789,Subasumstat,Subasumstat}

> <pdid>
PD127574

> <targets>
{E1/E2/E3 Enzyme}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1969    0.0351    0.0000 C   0  0
   -5.1946   -1.4649    0.0000 C   0  0
   -3.8943   -2.2128    0.0000 C   0  0
   -5.2096   -2.9341    0.0000 F   0  0
   -2.5769   -2.9300    0.0000 F   0  0
   -2.5965   -1.4608    0.0000 C   0  0
   -2.5989    0.0392    0.0000 C   0  0
   -5.2004    1.4938    0.0000 C   0  0
   -6.4982    0.7415    0.0000 C   0  0
   -7.7985    1.4893    0.0000 C   0  0
   -7.8011    2.9893    0.0000 C   0  0
   -6.5034    3.7415    0.0000 C   0  0
   -5.2031    2.9938    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 10  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
M  END
> <name>
CCI_2022

> <id>
29905

> <plate>
HYCPK24642

> <well>
G14

> <supplier_cmpd_name>
ACY-1083

> <ctcr_id>
15406

> <supplier_cmpd_id>
HY-111791

> <smiles>
ONC(=O)c1cnc(NC2(CCC(F)(F)CC2)c3ccccc3)nc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111791,ACY-1083,ACY-1083}

> <pdid>
PD117623

> <targets>
{HDAC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   12.3506    0.8092    0.0000 Cl  0  0
    9.8506    0.8092    0.0000 Cl  0  0
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 N   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 N   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  6  1  0
 22 17  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
29906

> <plate>
HYCPK24637

> <well>
N3

> <supplier_cmpd_name>
NUCC-390 (dihydrochloride)

> <ctcr_id>
14762

> <supplier_cmpd_id>
HY-111793A

> <smiles>
Cl.Cl.CCCn1nc(C(=O)N2CCCCC2)c3CC(CCc13)NCCc4ccncc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111793A,"NUCC-390 (dihydrochloride)","NUCC-390 (dihydrochloride)"}

> <pdid>
PD127573

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15  3  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
M  END
> <name>
CCI_2022

> <id>
29907

> <plate>
HYCPK24640

> <well>
A8

> <supplier_cmpd_name>
5,7-Dimethoxyluteolin

> <ctcr_id>
15113

> <supplier_cmpd_id>
HY-111928

> <smiles>
COc1cc(OC)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111928,"5,7-Dimethoxyluteolin","5,7-Dimethoxyluteolin"}

> <pdid>
PD156901

> <targets>
{Dopamine Transporter}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4401    0.0000 C   0  0
    4.9463   -3.2436    0.0000 O   0  0
    4.4672   -5.8785    0.0000 N   0  0
    3.2312   -6.7270    0.0000 C   0  0
    3.0348   -8.2141    0.0000 C   0  0
    1.6487   -8.7875    0.0000 C   0  0
    0.4591   -7.8739    0.0000 C   0  0
   -0.9270   -8.4474    0.0000 I   0  0
    0.6554   -6.3869    0.0000 C   0  0
    2.0415   -5.8134    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11  6  1  0
  4 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 12  1  0
 22 16  1  0
M  END
> <name>
CCI_2022

> <id>
29908

> <plate>
HYCPK24643

> <well>
J12

> <supplier_cmpd_name>
5-Iodo-indirubin-3'-monoxime

> <ctcr_id>
2554

> <supplier_cmpd_id>
HY-111930

> <smiles>
ON=C1C(Nc2ccccc12)=C3C(=O)Nc4ccc(I)cc34

> <pd_targets>
{FLT3,KDR,AURKA,STK17B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CAMK protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","Other 
protein kinase AUR family","CAMK protein kinase DAPK family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Other protein kinases","Death-associated 
kinase (DAPK) family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) re
ceptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Signaling by Insulin receptor","Signaling by VEGF","Generic Transcr
iption Pathway","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","IRS-mediated signalling","VEGFR2 mediated cell proliferation","Regulation of TP53 Act
ivity","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-iodo-Indirubin-3'-monoxime,5iodoIndirubin3'monoxime,CHEMBL337300,"Indirubin-3&prime;-monoxime, 5-Iodo-","Indirubin3&prime;monoxime, 5Iodo",K00192,CHEMBL411645,SCHEMBL3854117,SCHEMBL16985020,3-(3-(h
ydroxyamino)-1H-indol-2-yl)-5-iodoindol-2-one,3(3(hydroxyamino)1Hindol2yl)5iodoindol2one,HMS3229H03,BDBM50005298,HSCI1_000149,HSCI1000149,HSCI1-000149,"HSCI1 000149",NSC717830,NSC-717830,NCI60,"EMD 40
2086",402086}

> <pdid>
PD050350

> <targets>
{Indirubin-3?-monoxime,5-Iodo-,Indirubin-32-monoxime,CDK,GSK-3}

> <classes>
{Cell Cycle/DNA Damage,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{403176}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    3.3303   -4.5744    0.0000 F   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    4.1049    0.5636    0.0000 F   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
   -2.5245    2.0171    0.0000 N   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -0.9014    4.0465    0.0000 O   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.3858    5.9238    0.0000 N   0  0
   -4.7902    6.4509    0.0000 N   0  0
   -5.7254    5.2781    0.0000 C   0  0
   -7.2223    5.3422    0.0000 C   0  0
   -8.0284    4.0763    0.0000 C   0  0
   -9.5272    4.1382    0.0000 C   0  0
  -10.3303    2.8713    0.0000 C   0  0
   -9.6347    1.5424    0.0000 C   0  0
   -8.1360    1.4803    0.0000 C   0  0
   -7.3328    2.7472    0.0000 C   0  0
   -4.8990    4.0263    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  2  0
 14  2  1  0
 10 15  1  6
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  2  0
 29 18  1  0
M  END
> <name>
CCI_2022

> <id>
29909

> <plate>
HYCPK24640

> <well>
E20

> <supplier_cmpd_name>
GSK3145095

> <ctcr_id>
15149

> <supplier_cmpd_id>
HY-111946

> <smiles>
Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c3n[nH]c(Cc4ccccc4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111946,GSK3145095,GSK3145095}

> <pdid>
PD055070

> <targets>
{RIP kinase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4931   -3.7571    0.0000 S   0  0
   -6.4902   -5.2570    0.0000 C   0  0
   -7.7938   -3.0099    0.0000 O   0  0
   -7.7906   -4.5097    0.0000 O   0  0
    0.9508   -6.4988    0.0000 C   0  0
    1.3101   -7.9371    0.0000 N   0  0
    0.0286   -8.7167    0.0000 C   0  0
   -1.1089   -7.7388    0.0000 N   0  0
   -0.5304   -6.3549    0.0000 O   0  0
   -0.0940  -10.2124    0.0000 C   0  0
    1.0684  -11.1526    0.0000 C   0  0
    0.8337  -12.6341    0.0000 C   0  0
   -0.5667  -13.1716    0.0000 C   0  0
   -0.8045  -14.6535    0.0000 O   0  0
   -2.2064  -15.1893    0.0000 C   0  0
   -2.4442  -16.6704    0.0000 F   0  0
   -3.3705  -14.2433    0.0000 F   0  0
   -3.6078  -15.7242    0.0000 F   0  0
   -1.7324  -12.2276    0.0000 C   0  0
   -1.4977  -10.7461    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 32 38  1  0
 38 39  2  0
 39 29  1  0
M  END
> <name>
CCI_2022

> <id>
29910

> <plate>
HYCPK24640

> <well>
I8

> <supplier_cmpd_name>
IACS-010759

> <ctcr_id>
13454

> <supplier_cmpd_id>
HY-112037

> <smiles>
Cc1nc(nn1Cc1cccc(c1)N1CCC(CC1)S(C)(=O)=O)-c1nc(no1)-c1ccc(OC(F)(F)F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"mitochondrial complex I inhibitor"}

> <synonyms>
{ACS1075,SCHEMBL15498716,IACS10759,BCP20596,EX-A1907,EXA1907,"IACS 010759 - Bio-X","IACS 010759  BioX","IACS-010759 free base","IACS010759 free base",UNII-42W52V11DJ,UNII42W52V11DJ,42W52V11DJ,"1570496
-34-2 (free base)","1570496342 (free base)",1570496-34-2,1570496342,IACS-10759,IACS-010759,IACS010759,NSC809972,s8731,"IACS 010759 (WHO-DD)","IACS 010759 (WHODD)",NSC-809972,AC-31606,AC31606,AK549,T53
37}

> <pdid>
PD096478

> <targets>
{complex I of oxidative phosphorylation,Apoptosis}

> <classes>
{Metabolic Enzyme/Protease,Apoptosis}

> <pubchem_cids>
{86711931}

$$$$
CCI_2022
  SciTegic11012413012D

 40 38  0  0  0  0            999 V2000
   16.3995    0.4353    0.0000 1/2 0  0
   13.8995    0.4353    0.0000 O   0  0
   11.3995    0.4353    0.0000 O   0  0
    8.8995    0.4353    0.0000 O   0  0
    6.3995    0.4353    0.0000 Ca  0  2
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    1.3009   -3.7516    0.0000 C   0  0
    2.6000   -4.5012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    2.5986   -0.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    0.9691    9.7194    0.0000 S   0  0
   -0.5232    9.8710    0.0000 C   0  0
   -1.1286    8.4986    0.0000 N   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 P   0  0
   -3.9110   -8.2478    0.0000 O   0  0
   -1.3132   -8.2519    0.0000 O   0  0
   -2.6133   -8.9996    0.0000 O   0  5
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
 16 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
 30 31  1  0
 31 32  2  0
 32 13  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
M  CHG  2   5   2  40  -1
A    1
1/2
M  END
> <name>
CCI_2022

> <id>
29911

> <plate>
HYCPK24640

> <well>
L20

> <supplier_cmpd_name>
GSK2983559

> <ctcr_id>
15221

> <supplier_cmpd_id>
HY-112038A

> <smiles>
['1/2'].O.O.O.[Ca+2].CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112038A,GSK2983559,GSK2983559}

> <pdid>

> <targets>
{RIP kinase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 N   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -4.5779   -4.8673    0.0000 N   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -3.4388   -7.6426    0.0000 F   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.4626   -8.0435    0.0000 N   0  0
    1.0250   -8.2421    0.0000 C   0  0
    1.5994   -9.6278    0.0000 C   0  0
    3.0866   -9.8233    0.0000 C   0  0
    3.9995   -8.6330    0.0000 C   0  0
    3.4252   -7.2473    0.0000 C   0  0
    1.9380   -7.0519    0.0000 C   0  0
    5.4876   -8.8286    0.0000 C   0  0
    6.0628  -10.2140    0.0000 F   0  0
    6.4001   -7.6381    0.0000 F   0  0
    6.9749   -9.0234    0.0000 F   0  0
   -0.1183   -5.4691    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 18 30  2  0
 30 12  1  0
M  END
> <name>
CCI_2022

> <id>
29912

> <plate>
HYCPK24640

> <well>
K3

> <supplier_cmpd_name>
Unesbulin

> <ctcr_id>
15211

> <supplier_cmpd_id>
HY-112041

> <smiles>
Cc1nc2ccc(F)cc2n1c3nc(N)c(F)c(Nc4ccc(cc4)C(F)(F)F)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PTC596,HY-112041,Unesbulin,Unesbulin}

> <pdid>
PD126275

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 19 13  1  0
M  END
> <name>
CCI_2022

> <id>
29913

> <plate>
HYCPK24637

> <well>
L21

> <supplier_cmpd_name>
CU-CPT9b

> <ctcr_id>
14741

> <supplier_cmpd_id>
HY-112051

> <smiles>
Cc1cc(ccc1O)c2ccnc3cc(O)ccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112051,CU-CPT9b,CU-CPT9b}

> <pdid>
PD087810

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    0.8073   -3.3027    0.0000 C   0  0
    1.7710   -2.1532    0.0000 C   0  0
    3.2482   -2.4135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
    2.7506   -0.4572    0.0000 C   0  0
    3.7427   -1.5823    0.0000 C   0  0
    5.2130   -1.2857    0.0000 C   0  0
    6.2080   -2.4094    0.0000 C   0  0
    7.6779   -2.1107    0.0000 O   0  0
    5.6914    0.1360    0.0000 C   0  0
    4.6993    1.2611    0.0000 C   0  0
    3.2289    0.9645    0.0000 C   0  0
    5.1779    2.6835    0.0000 C   0  0
    6.6478    2.9825    0.0000 C   0  0
    7.1239    4.4050    0.0000 C   0  0
    6.1301    5.5285    0.0000 C   0  0
    4.6602    5.2296    0.0000 C   0  0
    4.1841    3.8071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  4  1  0
 14  9  2  0
  5 15  1  0
 15 16  3  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 17  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
29914

> <plate>
HYCPK24635

> <well>
C6

> <supplier_cmpd_name>
(-)-SHIN1

> <ctcr_id>
14295

> <supplier_cmpd_id>
HY-112066B

> <smiles>
CC(C)[C@]1(C(=C(N)Oc2[nH]nc(C)c12)C#N)c3cc(CO)cc(c3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(-)-RZ-2994,HY-112066B,(-)-SHIN1,(-)-SHIN1}

> <pdid>
PD102268

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    7.4257   -2.8921    0.0000 Br  0  5
   -2.5947    1.4660    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
   -0.4021    2.8084    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0  2  0  0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0  1  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0  2  0  0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6599   -2.0832    0.0000 O   0  0
    1.9266   -3.3927    0.0000 C   0  0
    0.4267   -3.4119    0.0000 O   0  0
    2.6932   -4.6829    0.0000 C   0  0
    4.1939   -4.6606    0.0000 C   0  0
    4.9253   -3.3510    0.0000 O   0  0
    1.9600   -5.9924    0.0000 C   0  0
    2.7243   -7.2831    0.0000 C   0  0
    1.9888   -8.5904    0.0000 C   0  0
    0.4888   -8.6071    0.0000 C   0  0
   -0.2755   -7.3164    0.0000 C   0  0
    0.4600   -6.0092    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  8  7  1  6
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 10 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
29915

> <plate>
HYCPK24637

> <well>
C20

> <supplier_cmpd_name>
Atropine methyl (bromide)

> <ctcr_id>
16033

> <supplier_cmpd_id>
HY-112076

> <smiles>
[Br-].C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methylatropine (bromide)",HY-112076,"Atropine methyl (bromide)","Atropine methyl (bromide)"}

> <pdid>
PD013170

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    3.9031    2.2508    0.0000 N   0  0
    5.2032    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
M  END
> <name>
CCI_2022

> <id>
29916

> <plate>
HYCPK24635

> <well>
M15

> <supplier_cmpd_name>
N-Bis(2-hydroxypropyl)nitrosamine

> <ctcr_id>
14409

> <supplier_cmpd_id>
HY-112085

> <smiles>
CC(O)CN(CC(C)O)N=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DHPN,Di(2-hydroxypropyl)nitrosamine,Diisopropanolnitrosamine,HY-112085,N-Bis(2-hydroxypropyl)nitrosamine,N-Bis(2-hydroxypropyl)nitrosamine}

> <pdid>
PD087825

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -2.7085   -7.5724    0.0000 C   0  0
   -3.4223   -8.8917    0.0000 C   0  0
   -4.9217   -8.9328    0.0000 O   0  0
   -2.6358  -10.1699    0.0000 N   0  0
   -1.1355  -10.1288    0.0000 C   0  0  2  0  0  0
   -0.3476  -11.4053    0.0000 C   0  0
    1.1518  -11.3611    0.0000 C   0  0
    1.8632  -10.0405    0.0000 C   0  0
    1.0754   -8.7641    0.0000 C   0  0  1  0  0  0
   -0.4241   -8.8083    0.0000 C   0  0
    1.7845   -7.4414    0.0000 C   0  0
    3.2838   -7.3946    0.0000 O   0  0
    0.9944   -6.1654    0.0000 N   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    3.8376   -0.8808    0.0000 Cl  0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.2029   -4.7985    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -4.2746   -0.0114    0.0000 C   0  0
   -3.4651   -2.5033    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 16 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 21  2  0
 30 24  1  0
M  END
> <name>
CCI_2022

> <id>
29917

> <plate>
HYCPK24638

> <well>
D10

> <supplier_cmpd_name>
AZD4573

> <ctcr_id>
14816

> <supplier_cmpd_id>
HY-112088

> <smiles>
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112088,AZD4573,AZD4573}

> <pdid>
PD102264

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 26  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 C   0  0
   11.7030    2.2508    0.0000 C   0  0
   13.0031    2.9990    0.0000 C   0  0
   18.0999    2.2409    0.0000 O   0  0
   18.0999    0.7409    0.0000 C   0  0
   16.8006   -0.0087    0.0000 O   0  0
   19.3999   -0.0091    0.0000 C   0  0
   20.6999    0.7409    0.0000 C   0  0
   21.9984   -0.0100    0.0000 O   0  0
   20.7013    2.2417    0.0000 C   0  0
   22.0013    2.9917    0.0000 C   0  0
   22.0027    4.4917    0.0000 O   0  0
   23.2998    2.2409    0.0000 O   0  0
   20.7011   -0.7891    0.0000 C   0  0
   22.0002   -1.5389    0.0000 O   0  0
   19.4024   -1.5397    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
29918

> <plate>
HYCPK24635

> <well>
M7

> <supplier_cmpd_name>
Diethyl aminoethyl hexanoate citrate

> <ctcr_id>
14420

> <supplier_cmpd_id>
HY-112106A

> <smiles>
CCCCCC(=O)OCCN(CC)CC.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DA-6 citrate","2-Diethylaminoethyl hexanoate citrate",HY-112106A,"Diethyl aminoethyl hexanoate citrate","Diethyl aminoethyl hexanoate citrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 N   0  0
   -2.6051    5.9945    0.0000 C   0  0
   -3.9026    5.2401    0.0000 C   0  0
   -5.2055    5.9835    0.0000 C   0  0
   -6.5007    5.2270    0.0000 C   0  0
   -6.4931    3.7270    0.0000 C   0  0
   -5.1903    2.9835    0.0000 C   0  0
   -5.1828    1.4836    0.0000 Cl  0  0
   -3.8951    3.7401    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 16 25  1  0
 25 11  2  0
M  END
> <name>
CCI_2022

> <id>
29919

> <plate>
HYCPK24644

> <well>
F15

> <supplier_cmpd_name>
SLV-2436

> <ctcr_id>
13450

> <supplier_cmpd_id>
HY-112113

> <smiles>
Nc1nnc2cc(ccc12)-c1ccc(=O)n(Cc2cccc(Cl)c2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LV243,SLV-2436,SLV2436,2095704-43-9,2095704439,SEL-201,SEL201,SCHEMBL18764462,BCP29427,s6888,BS-15825,BS15825,HY-112113,HY112113,CS-0043363,CS0043363,5-(3-amino-1H-indazol-6-yl)-1-(3-chlorobenzyl)pyr
idin-2(1H)-one,5(3amino1Hindazol6yl)1(3chlorobenzyl)pyridin2(1H)one,NC1=NNC2=CC(=CC=C12)C=1C=CC(N(C=1)CC1=CC(=CC=C1)Cl)=O,5-(3-Amino-1H-indazol-6-yl)-1-,5(3Amino1Hindazol6yl)1,T4424}

> <pdid>

> <targets>
{MNK1,MNK2,MNK}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{129052025}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    6.3990    1.1275    0.0000 Br  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -1.3035    3.7547    0.0000 C   0  0
   -0.0038    3.0056    0.0000 C   0  0
    1.2947    3.7565    0.0000 C   0  0
    1.2937    5.2565    0.0000 C   0  0
   -0.0058    6.0056    0.0000 C   0  0
   -1.3044    5.2548    0.0000 C   0  0
   -2.6039    6.0039    0.0000 F   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 17  1  0
 29 30  2  0
 30 31  1  0
 31  7  1  0
 31 32  2  0
 32  4  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2   1  -1  29   1
M  END
> <name>
CCI_2022

> <id>
29920

> <plate>
HYCPK24635

> <well>
I20

> <supplier_cmpd_name>
KRN2 (bromide)

> <ctcr_id>
14361

> <supplier_cmpd_id>
HY-112125A

> <smiles>
[Br-].COc1ccc2c(Cc3ccccc3F)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112125A,"KRN2 (bromide)","KRN2 (bromide)"}

> <pdid>
PD102258

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 N   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  2  0
 22  6  1  0
 22 23  1  0
 23  2  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
CCI_2022

> <id>
29921

> <plate>
HYCPK24635

> <well>
G18

> <supplier_cmpd_name>
AGI-24512

> <ctcr_id>
14332

> <supplier_cmpd_id>
HY-112130

> <smiles>
CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112130,AGI-24512,AGI-24512}

> <pdid>
PD102131

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5704  -10.5014    0.0000 C   0  0
    2.5759   -9.0014    0.0000 C   0  0
    2.5814   -7.5006    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    1.2903   -5.2455    0.0000 O   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 13  1  0
 27 21  2  0
M  END
> <name>
CCI_2022

> <id>
29922

> <plate>
HYCPK24638

> <well>
L10

> <supplier_cmpd_name>
Branebrutinib

> <ctcr_id>
14882

> <supplier_cmpd_id>
HY-112161

> <smiles>
CC#CC(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(=O)N)c3[nH]c(C)c(C)c23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BMS-986195,HY-112161,Branebrutinib,Branebrutinib}

> <pdid>
PD077932

> <targets>
{Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    7.6969   -3.2623    0.0000 *   0  0
    3.8919   -5.2525    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0  2  0  0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 N   0  0
    0.2235   -5.5086    0.0000 C   0  0
   -1.2442   -5.8182    0.0000 O   0  0
    1.2256   -6.6258    0.0000 C   0  0
    1.4767   -8.0250    0.0000 C   0  0
    2.5911   -7.0210    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 17 24  1  0
 24  9  1  0
 24 14  2  0
A    1
2HCl
M  END
> <name>
CCI_2022

> <id>
29923

> <plate>
HYCPK24638

> <well>
N13

> <supplier_cmpd_name>
GDC-0575 dihydrochloride

> <ctcr_id>
14906

> <supplier_cmpd_id>
HY-112167A

> <smiles>
['2HCl'].N[C@@H]1CCCN(C1)c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ARRY-575 dihydrochloride","RG7741 dihydrochloride",HY-112167A,"GDC-0575 dihydrochloride","GDC-0575 dihydrochloride"}

> <pdid>
PD098309

> <targets>
{Checkpoint Kinase (Chk)}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
   -2.6933   -6.3162    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7603   -8.0518    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  6  1  0
 17 10  1  0
M  END
> <name>
CCI_2022

> <id>
29924

> <plate>
HYCPK24634

> <well>
A11

> <supplier_cmpd_name>
GSK180

> <ctcr_id>
14052

> <supplier_cmpd_id>
HY-112179

> <smiles>
OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112179,GSK180,GSK180}

> <pdid>
PD050534

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    0.7077   -8.3622    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 S   0  0
   -1.7616   -9.1692    0.0000 O   0  0
   -0.2941   -9.4784    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.9117   -3.2007    0.0000 C   0  0
    4.4349   -1.7785    0.0000 O   0  0
    6.3398   -3.6595    0.0000 N   0  0
    7.5473   -2.7725    0.0000 C   0  0
    7.3836   -1.2806    0.0000 C   0  0
    8.5925   -0.3926    0.0000 F   0  0
    6.0103   -0.6772    0.0000 F   0  0
    7.2193    0.2103    0.0000 F   0  0
    6.3445   -5.1586    0.0000 C   0  0
    7.4626   -6.1586    0.0000 C   0  0
    7.1556   -7.6269    0.0000 C   0  0
    5.7306   -8.0952    0.0000 N   0  0
    4.6126   -7.0952    0.0000 C   0  0
    4.9195   -5.6269    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 11  1  0
 25 20  1  0
  9 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33  8  1  0
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
29925

> <plate>
HYCPK24635

> <well>
H22

> <supplier_cmpd_name>
JNJ-678

> <ctcr_id>
14347

> <supplier_cmpd_id>
HY-112180

> <smiles>
CS(=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{JNJ-678,JNJ-53718678,HY-112180,Rilematovir,JNJ-678}

> <pdid>
PD102111

> <targets>
{RSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -5.1893   -7.5079    0.0000 N   0  0
   -3.8884   -8.2564    0.0000 C   0  0
   -2.5907   -7.5041    0.0000 O   0  0
   -3.8853   -9.7573    0.0000 C   0  0
   -2.6718  -10.6170    0.0000 C   0  0
   -3.1352  -12.0436    0.0000 N   0  0
   -4.6352  -12.0437    0.0000 C   0  0
   -5.5184  -13.2540    0.0000 N   0  0
   -7.0107  -13.0950    0.0000 C   0  0
   -7.8967  -14.3055    0.0000 N   0  0
   -9.3879  -14.1435    0.0000 C   0  0
  -10.2738  -15.3540    0.0000 C   0  0
   -9.9933  -12.7711    0.0000 N   0  0
   -9.1074  -11.5606    0.0000 C   0  0
   -7.6162  -11.7226    0.0000 C   0  0
   -9.7131  -10.1875    0.0000 N   0  0
  -11.2042  -10.0231    0.0000 C   0  0
  -11.8074   -8.6498    0.0000 C   0  0
  -10.9196   -7.4407    0.0000 N   0  0
  -11.5203   -6.0653    0.0000 C   0  0
  -10.6303   -4.8569    0.0000 C   0  0
  -11.2307   -3.4822    0.0000 O   0  0
   -9.4286   -7.6050    0.0000 C   0  0
   -8.8254   -8.9784    0.0000 C   0  0
   -5.0988  -10.6171    0.0000 S   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 32  1  0
 23 41  1  0
 41 20  1  0
 16 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 14  1  0
M  END
> <name>
CCI_2022

> <id>
29926

> <plate>
HYCPK24644

> <well>
O22

> <supplier_cmpd_name>
UM-164

> <ctcr_id>
12347

> <supplier_cmpd_id>
HY-112182

> <smiles>
FC(F)(F)c1cccc(c1)C(=O)Nc5cc(NC(=O)c4cnc(Nc2nc(C)nc(c2)N3CCN(CCO)CC3)s4)c(C)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{M16,UM-164,UM164,903564-48-7,903564487,DAS-DFGO-II,DASDFGOII,SCHEMBL1704785,BDBM185671,BCP29207,EX-A1882,EXA1882,s8706,"UM 164","UM164,","UM 164;UM-164","UM 164;UM164",CCG-264693,CCG264693,"UM-164,",
HY-112182,HY112182,CS-0043628,CS0043628,"UM-164 trifluoroacetate salt, >=98 (HPLC)","UM164 trifluoroacetate salt, >=98 (HPLC)",T4597}

> <pdid>
PD088197

> <targets>
{c-Src,p38¦Á,p38¦Â,Autophagy,p38 MAPK,Src}

> <classes>
{Angiogenesis,MAPK,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11714353}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8933    0.7554    0.0000 C   0  0
    2.5919    1.5012    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
29927

> <plate>
HYCPK24637

> <well>
L17

> <supplier_cmpd_name>
Interferon receptor inducer-1

> <ctcr_id>
14739

> <supplier_cmpd_id>
HY-112189

> <smiles>
CCCC[C@H](CO)Nc1nc(NC)ncc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112189,"Interferon receptor inducer-1","Interferon receptor inducer-1"}

> <pdid>
PD102107

> <targets>
{IFNAR}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    3.0448   -7.7306    0.0000 C   0  0
    4.5319   -7.5338    0.0000 O   0  0
    5.1062   -6.1472    0.0000 C   0  0
    6.5930   -5.9484    0.0000 C   0  0
    7.1641   -4.5614    0.0000 C   0  0
    6.2485   -3.3732    0.0000 C   0  0
    6.8229   -1.9866    0.0000 O   0  0
    8.3099   -1.7900    0.0000 C   0  0
    4.7617   -3.5720    0.0000 C   0  0
    4.1906   -4.9591    0.0000 C   0  0
    3.8432   -2.3851    0.0000 C   0  0
    4.4120   -0.9971    0.0000 O   0  0
    2.3559   -2.5861    0.0000 N   0  0
    1.4440   -1.4074    0.0000 C   0  0  2  0  0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 N   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
   12.1107   -0.9211    0.0000 O   0  0
   12.1107   -2.4211    0.0000 C   0  0
   10.8115   -3.1706    0.0000 O   0  0
   13.4107   -3.1711    0.0000 C   0  0
   14.7100   -2.4215    0.0000 F   0  0
   14.7097   -3.9213    0.0000 F   0  0
   13.4107   -4.6711    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
29928

> <plate>
HYCPK24640

> <well>
F14

> <supplier_cmpd_name>
PSEM 89S (TFA)

> <ctcr_id>
15155

> <supplier_cmpd_id>
HY-112217A

> <smiles>
COc1ccc(OC)c(c1)C(=O)N[C@@H]2CN3CCC2CC3.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112217A,"PSEM 89S (TFA)","PSEM 89S (TFA)"}

> <pdid>
PD070509

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 62 69  0  0  1  0            999 V2000
    5.1537    1.4708    0.0000 C   0  0
    5.1444    2.9708    0.0000 O   0  0
    6.4390    3.7300    0.0000 C   0  0
    6.4257    5.2300    0.0000 C   0  0
    7.7180    5.9915    0.0000 C   0  0
    9.0236    5.2531    0.0000 C   0  0
    9.0370    3.7532    0.0000 C   0  0
    7.7447    2.9915    0.0000 C   0  0
    7.7605    1.4908    0.0000 C   0  0
    6.4694    0.7272    0.0000 N   0  0
    6.4851   -0.7727    0.0000 C   0  0
    7.7920   -1.5090    0.0000 C   0  0
    9.0831   -0.7455    0.0000 C   0  0
   10.3922   -1.4795    0.0000 C   0  0
   10.4119   -2.9802    0.0000 O   0  0
   11.7210   -3.7143    0.0000 C   0  0
   11.7367   -5.2142    0.0000 C   0  0
   13.0435   -5.9506    0.0000 C   0  0
   14.3346   -5.1871    0.0000 C   0  0
   14.3189   -3.6872    0.0000 C   0  0
   13.0121   -2.9507    0.0000 C   0  0
   12.9995   -1.4499    0.0000 C   0  0
   14.2924   -0.6878    0.0000 C   0  0  1  0  0  0
   15.5994   -1.4256    0.0000 O   0  0
   16.8923   -0.6634    0.0000 C   0  0
   16.8756    0.8365    0.0000 N   0  0
   18.1663    1.6009    0.0000 C   0  0
   19.4735    0.8653    0.0000 N   0  0
   19.4902   -0.6346    0.0000 C   0  0
   20.6156   -1.6251    0.0000 S   0  0
   20.0207   -3.0021    0.0000 C   0  0
   20.7854   -4.2934    0.0000 C   0  0
   22.2775   -4.3885    0.0000 C   0  0
   22.9425   -5.7330    0.0000 C   0  0
   22.1107   -6.9812    0.0000 C   0  0
   22.7758   -8.3257    0.0000 F   0  0
   20.6138   -6.8849    0.0000 C   0  0
   19.9487   -5.5404    0.0000 C   0  0
   18.5273   -2.8619    0.0000 C   0  0
   17.5354   -3.9882    0.0000 C   0  0
   16.0909   -3.5776    0.0000 C   0  0
   15.0176   -4.6255    0.0000 C   0  0
   15.3885   -6.0789    0.0000 C   0  0
   14.3125   -7.1252    0.0000 O   0  0
   12.8681   -6.7173    0.0000 C   0  0
   11.7921   -7.7636    0.0000 C   0  0
   10.3477   -7.3558    0.0000 N   0  0
    9.2707   -8.3999    0.0000 C   0  0
    7.8280   -7.9894    0.0000 C   0  0
    7.4622   -6.5347    0.0000 N   0  0
    6.0195   -6.1241    0.0000 C   0  0
    8.5391   -5.4905    0.0000 C   0  0
    9.9818   -5.9010    0.0000 C   0  0
   16.8326   -6.4844    0.0000 C   0  0
   17.2035   -7.9379    0.0000 Cl  0  0
   17.9059   -5.4366    0.0000 C   0  0
   19.3502   -5.8417    0.0000 C   0  0
   18.1996   -1.3990    0.0000 C   0  0
   14.2814    0.8130    0.0000 C   0  0
   15.5745    1.5733    0.0000 O   0  0
   12.9767    1.5531    0.0000 O   0  0
    9.0673    0.7545    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 32  1  0
 31 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 47  1  0
 43 54  1  0
 54 55  1  0
 54 56  2  0
 56 40  1  0
 56 57  1  0
 39 58  1  0
 58 25  1  0
 58 29  2  0
 23 59  1  0
 59 60  2  0
 59 61  1  0
 13 62  2  0
 62  9  1  0
M  END
> <name>
CCI_2022

> <id>
29929

> <plate>
HYCPK24640

> <well>
E22

> <supplier_cmpd_name>
MIK665

> <ctcr_id>
15150

> <supplier_cmpd_id>
HY-112218

> <smiles>
COc1ccccc1c2nccc(COc3ccccc3C[C@@H](Oc4ncnc5sc(c6ccc(F)cc6)c(c7ccc(OCCN8CCN(C)CC8)c(Cl)c7C)c45)C(=O)O)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S-64315,HY-112218,MIK665,MIK665}

> <pdid>
PD117644

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -6.7181  -14.0392    0.0000 F   0  0
   -6.5509  -12.5485    0.0000 C   0  0
   -7.7583  -11.6584    0.0000 C   0  0
   -7.5911  -10.1677    0.0000 C   0  0
   -6.2165   -9.5672    0.0000 C   0  0
   -5.0092  -10.4573    0.0000 N   0  0
   -5.1763  -11.9480    0.0000 C   0  0
   -3.9665  -12.8362    0.0000 C   0  0
   -2.5920  -12.2334    0.0000 N   0  0
   -1.3822  -13.1215    0.0000 C   0  0
   -1.5468  -14.6125    0.0000 O   0  0
   -0.0101  -12.5198    0.0000 C   0  0
    1.2863  -13.2743    0.0000 C   0  0
    2.4045  -12.2745    0.0000 O   0  0
    1.7882  -10.9210    0.0000 C   0  0
    2.5405   -9.6223    0.0000 C   0  0
    1.7928   -8.3210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 N   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.3069  -11.0537    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 21  1  0
 15 30  2  0
 30 12  1  0
M  END
> <name>
CCI_2022

> <id>
29930

> <plate>
HYCPK24634

> <well>
M19

> <supplier_cmpd_name>
VIT-2763

> <ctcr_id>
14210

> <supplier_cmpd_id>
HY-112220

> <smiles>
Fc1cccnc1CNC(=O)c2coc(CCNCCc3nc4ccccc4[nH]3)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112220,VIT-2763,VIT-2763}

> <pdid>
PD127906

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -6.1053   -2.4224    0.0000 N   0  0
   -7.5976   -2.5823    0.0000 C   0  0
   -8.4814   -1.3703    0.0000 O   0  0
   -8.2061   -3.9543    0.0000 C   0  0
   -9.6974   -4.1163    0.0000 C   0  0
  -10.3028   -5.4887    0.0000 C   0  0
   -9.4170   -6.6992    0.0000 C   0  0
  -10.0223   -8.0716    0.0000 Cl  0  0
   -7.9257   -6.5373    0.0000 C   0  0
   -7.3203   -5.1648    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  7  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
M  END
> <name>
CCI_2022

> <id>
29931

> <plate>
HYCPK24643

> <well>
F8

> <supplier_cmpd_name>
O-304

> <ctcr_id>
15535

> <supplier_cmpd_id>
HY-112233

> <smiles>
Clc1ccc(CN2SC(=NC2=O)NC(=O)c3ccc(Cl)cc3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112233,O-304,O-304}

> <pdid>
PD087773

> <targets>
{AMPK}

> <classes>
{Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 Cl  0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25  7  1  0
 25 11  2  0
M  END
> <name>
CCI_2022

> <id>
29932

> <plate>
HYCPK24640

> <well>
O10

> <supplier_cmpd_name>
TNF-±-IN-1

> <ctcr_id>
15242

> <supplier_cmpd_id>
HY-112275

> <smiles>
ClCC(=O)NCc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112275,TNF-±-IN-1,TNF-±-IN-1}

> <pdid>
PD156914

> <targets>
{TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    2.1743   -3.8808    0.0000 C   0  0
    3.0913   -5.0679    0.0000 N   0  0
    2.5218   -6.4556    0.0000 C   0  0
    3.4388   -7.6426    0.0000 C   0  0
    2.8693   -9.0303    0.0000 C   0  0
    1.3828   -9.2309    0.0000 C   0  0
    0.4658   -8.0439    0.0000 C   0  0
    1.0353   -6.6562    0.0000 C   0  0
    0.1183   -5.4691    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -2.0734   -5.7065    0.0000 N   0  0
   -4.1755   -4.1795    0.0000 N   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  6  1  0
 25 19  1  0
  4 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
M  END
> <name>
CCI_2022

> <id>
29933

> <plate>
HYCPK24645

> <well>
C4

> <supplier_cmpd_name>
TAS6417

> <ctcr_id>
15777

> <supplier_cmpd_id>
HY-112299

> <smiles>
CC1=C[C@@H](Cn2c1c(c3cnc4ccccc4c3)c5c(N)ncnc25)NC(=O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CLN-081,HY-112299,TAS6417,TAS6417}

> <pdid>
PD102091

> <targets>
{Apoptosis,EGFR}

> <classes>
{Apoptosis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    3.8625   -0.7274    0.0000 C   0  0
    2.5629    0.0216    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 N   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -6.4971    0.7566    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -3.8888    5.2533    0.0000 N   0  0
   -2.5868    5.9998    0.0000 C   0  0
   -2.4415    7.4799    0.0000 C   0  0
   -0.9727    7.7844    0.0000 C   0  0
   -0.3557    9.1516    0.0000 C   0  0
   -0.2293    6.4816    0.0000 N   0  0
   -1.2386    5.3719    0.0000 N   0  0
   -2.5965    3.0004    0.0000 N   0  0
    1.2626   -2.2300    0.0000 C   0  0
    2.5617   -2.9798    0.0000 O   0  0
   -0.0368   -2.9810    0.0000 N   0  0
   -0.0372   -4.4818    0.0000 C   0  0  1  0  0  0
    1.2620   -5.2316    0.0000 C   0  0
   -1.3366   -5.2327    0.0000 C   0  0
   -1.3391   -6.7328    0.0000 C   0  0
   -2.6393   -7.4807    0.0000 C   0  0
   -3.9372   -6.7286    0.0000 C   0  0
   -3.9347   -5.2286    0.0000 N   0  0
   -2.6345   -4.4807    0.0000 C   0  0
   -5.2380   -7.4769    0.0000 N   0  0
   -5.3807   -8.9573    0.0000 C   0  0
   -6.8489   -9.2645    0.0000 C   0  0
   -7.4634  -10.6328    0.0000 F   0  0
   -7.5947   -7.9631    0.0000 C   0  0
   -6.5875   -6.8515    0.0000 N   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  1
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 16  2  0
 14 22  2  0
 22  9  1  0
  3 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
29934

> <plate>
HYCPK24639

> <well>
A14

> <supplier_cmpd_name>
Pralsetinib

> <ctcr_id>
14943

> <supplier_cmpd_id>
HY-112301

> <smiles>
CO[C@@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BLU-667,HY-112301,Pralsetinib,Pralsetinib}

> <pdid>
PD086526

> <targets>
{RET}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    3.8625   -0.7274    0.0000 C   0  0
    2.5629    0.0216    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 N   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -6.4971    0.7566    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -3.8888    5.2533    0.0000 N   0  0
   -2.5868    5.9998    0.0000 C   0  0
   -2.4415    7.4799    0.0000 C   0  0
   -0.9727    7.7844    0.0000 C   0  0
   -0.3557    9.1516    0.0000 C   0  0
   -0.2293    6.4816    0.0000 N   0  0
   -1.2386    5.3719    0.0000 N   0  0
   -2.5965    3.0004    0.0000 N   0  0
    1.2626   -2.2300    0.0000 C   0  0
    2.5617   -2.9798    0.0000 O   0  0
   -0.0368   -2.9810    0.0000 N   0  0
   -0.0372   -4.4818    0.0000 C   0  0  1  0  0  0
    1.2620   -5.2316    0.0000 C   0  0
   -1.3366   -5.2327    0.0000 C   0  0
   -1.3391   -6.7328    0.0000 C   0  0
   -2.6393   -7.4807    0.0000 C   0  0
   -3.9372   -6.7286    0.0000 C   0  0
   -3.9347   -5.2286    0.0000 N   0  0
   -2.6345   -4.4807    0.0000 C   0  0
   -5.2380   -7.4769    0.0000 N   0  0
   -5.3807   -8.9573    0.0000 C   0  0
   -6.8489   -9.2645    0.0000 C   0  0
   -7.4634  -10.6328    0.0000 F   0  0
   -7.5947   -7.9631    0.0000 C   0  0
   -6.5875   -6.8515    0.0000 N   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  6
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 16  2  0
 14 22  2  0
 22  9  1  0
  3 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
29935

> <plate>
HYCPK24639

> <well>
M5

> <supplier_cmpd_name>
trans-Pralsetinib

> <ctcr_id>
15071

> <supplier_cmpd_id>
HY-112301A

> <smiles>
CO[C@@]1(CC[C@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{trans-BLU-667,HY-112301A,trans-Pralsetinib,trans-Pralsetinib}

> <pdid>
PD086526

> <targets>
{RET}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -6.4771   -7.7926    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 N   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -3.5983   -8.6408    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 11  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
29936

> <plate>
HYCPK24643

> <well>
H18

> <supplier_cmpd_name>
AZ32

> <ctcr_id>
13612

> <supplier_cmpd_id>
HY-112305

> <smiles>
CNC(=O)c1ccc(cc1)c2cnc3cnc(cn23)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZ32,"N-Methyl-4-(6-phenylimidazo(1,2-a)pyrazin-3-yl)benzamide","NMethyl4(6phenylimidazo(1,2a)pyrazin3yl)benzamide",2288709-96-4,2288709964,AZ-32,"AZ 32;AZ-32","AZ 32;AZ32",BCP29590,MFCD31715431,s872
9,BS-16551,BS16551,HY-112305,HY112305,AK00783201,CS-0044831,CS0044831,A16814,T4443}

> <pdid>
PD087799

> <targets>
{ATM,ATM (in cell),ATM/ATR}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{134814488}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6051    5.9945    0.0000 N   0  0
   -3.9026    5.2402    0.0000 C   0  0
   -3.8976    3.7402    0.0000 O   0  0
   -5.2051    5.9858    0.0000 N   0  0
   -6.5026    5.2315    0.0000 C   0  0
   -7.8054    5.9749    0.0000 C   0  0
   -9.1007    5.2183    0.0000 C   0  0
   -9.0931    3.7183    0.0000 C   0  0
   -7.7903    2.9749    0.0000 C   0  0
   -6.4951    3.7315    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  3  1  0
 15  8  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 18 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 16  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
29937

> <plate>
HYCPK24639

> <well>
A17

> <supplier_cmpd_name>
Ripretinib

> <ctcr_id>
14945

> <supplier_cmpd_id>
HY-112306

> <smiles>
CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DCC-2618,HY-112306,Ripretinib,Ripretinib}

> <pdid>
PD078698

> <targets>
{Apoptosis,c-Kit,FLT3,PDGFR,VEGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    5.6334    0.0548    0.0000 C   0  0
    4.1703    0.3856    0.0000 N   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
    0.2331    7.7270    0.0000 N   0  0
    1.5677    8.4119    0.0000 C   0  0
    1.6420    9.9100    0.0000 C   0  0
    0.3817   10.7235    0.0000 N   0  0
    0.4560   12.2216    0.0000 C   0  0
   -0.9529   10.0388    0.0000 C   0  0
   -1.0272    8.5406    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9837    2.6792    0.0000 O   0  0
   -4.6479    4.1411    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6526   -0.2516    0.0000 O   0  0
   -5.9843   -1.7145    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.4008   -2.9088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 21  1  0
 30 31  1  0
 31 32  1  0
 32  5  1  0
 32 33  1  1
M  END
> <name>
CCI_2022

> <id>
29938

> <plate>
HYCPK24642

> <well>
G8

> <supplier_cmpd_name>
BAY1238097

> <ctcr_id>
15411

> <supplier_cmpd_id>
HY-112316

> <smiles>
CNC(=O)N1N=C(c2ccc(cc2)N3CCN(C)CC3)c4cc(OC)c(OC)cc4C[C@@H]1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112316,BAY1238097,BAY1238097}

> <pdid>
PD102085

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0141   -5.9954    0.0000 C   0  0
    0.0202   -7.4954    0.0000 F   0  0
    1.3103   -5.2405    0.0000 F   0  0
    1.3161   -6.7403    0.0000 F   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  2  0
 24  5  1  0
M  END
> <name>
CCI_2022

> <id>
29939

> <plate>
HYCPK24639

> <well>
C15

> <supplier_cmpd_name>
Syk Inhibitor II

> <ctcr_id>
16064

> <supplier_cmpd_id>
HY-112390A

> <smiles>
NCCNc1ncc(C(=O)N)c(Nc2cccc(c2)C(F)(F)F)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112390A,"Syk Inhibitor II","Syk Inhibitor II"}

> <pdid>
PD017409

> <targets>
{5-HT Receptor,Syk}

> <classes>
{GPCR/G Protein,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    0.1769  -10.9022    0.0000 C   0  0
    1.1786   -9.7856    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1827   -7.5450    0.0000 N   0  0
    4.1817   -6.4249    0.0000 C   0  0
    3.7111   -5.0007    0.0000 O   0  0
    5.6514   -6.7291    0.0000 N   0  0
    6.6504   -5.6091    0.0000 C   0  0
    6.1773   -4.1856    0.0000 C   0  0
    7.1735   -3.0641    0.0000 C   0  0
    8.6428   -3.3661    0.0000 C   0  0
    9.6389   -2.2447    0.0000 Cl  0  0
    9.1159   -4.7895    0.0000 C   0  0
    8.1197   -5.9110    0.0000 C   0  0
    8.5929   -7.3344    0.0000 Cl  0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8818   -2.5602    0.0000 C   0  0
    4.3452   -0.0183    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 23  1  0
 35 29  1  0
M  END
> <name>
CCI_2022

> <id>
29940

> <plate>
HYCPK24638

> <well>
L8

> <supplier_cmpd_name>
CE-245677

> <ctcr_id>
14890

> <supplier_cmpd_id>
HY-112423

> <smiles>
COc1ccc(cc1NC(=O)Nc2ccc(Cl)cc2Cl)C(=O)c3cn(C(C)C)c4ncnc(N)c34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112423,CE-245677,CE-245677}

> <pdid>
PD127586

> <targets>
{Trk Receptor}

> <classes>
{Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    7.7931   -3.0140    0.0000 O   0  0
    6.4915   -3.7597    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    7.7823   -6.0171    0.0000 C   0  0
    7.7747   -7.5171    0.0000 C   0  0
    6.4719   -8.2606    0.0000 O   0  0
    5.1766   -7.5040    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -4.2482   -7.0118    0.0000 C   0  0
   -4.6028   -8.4693    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  3  0
 21 30  1  0
 30 18  1  0
 30 31  1  0
 31 15  2  0
M  END
> <name>
CCI_2022

> <id>
29941

> <plate>
HYCPK24644

> <well>
J3

> <supplier_cmpd_name>
ETC-206

> <ctcr_id>
15694

> <supplier_cmpd_id>
HY-112424

> <smiles>
O=C(N1CCOCC1)c2ccc(cc2)c3ccc4ncc(c5ccc(cc5)C#N)n4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112424,ETC-206,ETC-206}

> <pdid>
PD087764

> <targets>
{MNK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0072   -7.5017    0.0000 C   0  0
   -1.2902   -8.2546    0.0000 F   0  0
    1.3076   -8.2492    0.0000 F   0  0
    0.0103   -9.0017    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1021    3.7310    0.0000 C   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 N   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -7.7918    1.4876    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
29942

> <plate>
HYCPK24643

> <well>
H10

> <supplier_cmpd_name>
UCT943

> <ctcr_id>
15546

> <supplier_cmpd_id>
HY-112435

> <smiles>
Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCNCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112435,UCT943,UCT943}

> <pdid>
PD096325

> <targets>
{Parasite,PI4K}

> <classes>
{Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.6073   -7.4987    0.0000 C   0  0
    2.6063   -5.9987    0.0000 C   0  0
    3.9049   -5.2478    0.0000 C   0  0
    3.9039   -3.7478    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 N   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 N   0  0
    1.3058   -3.7495    0.0000 C   0  0
    1.3068   -5.2495    0.0000 C   0  0
    0.0083   -6.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
29943

> <plate>
HYCPK24639

> <well>
G22

> <supplier_cmpd_name>
cFMS Receptor Inhibitor II

> <ctcr_id>
15009

> <supplier_cmpd_id>
HY-112451

> <smiles>
Cc1ccc(Nc2c(cnc3cc(ccc23)c4ccncc4)C(=O)N)cc1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112451,"cFMS Receptor Inhibitor II","cFMS Receptor Inhibitor II"}

> <pdid>
PD120144

> <targets>
{c-Fms}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -0.4173   -6.5781    0.0000 C   0  0
    1.0827   -6.5833    0.0000 N   0  0
    1.8282   -7.8849    0.0000 C   0  0
    1.0737   -9.1813    0.0000 O   0  0
    3.3281   -7.8901    0.0000 N   0  0
    4.0826   -6.5937    0.0000 C   0  0
    5.5826   -6.5989    0.0000 O   0  0
    3.3372   -5.2921    0.0000 C   0  0
    1.8372   -5.2869    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8056   -3.8679    0.0000 N   0  0
    5.2311   -3.4010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
 11 23  1  0
 23  8  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
29944

> <plate>
HYCPK24634

> <well>
G15

> <supplier_cmpd_name>
RS-246204

> <ctcr_id>
14130

> <supplier_cmpd_id>
HY-112484

> <smiles>
CN1C(=O)NC(=O)c2c1nc(Sc3ccc4ccccc4n3)n2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112484,RS-246204,RS-246204}

> <pdid>
PD102456

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 49  0  0  0  0            999 V2000
   19.4441  -32.3039    0.0000 C   0  0
   19.4462  -30.8039    0.0000 C   0  0
   18.1480  -30.0508    0.0000 C   0  0
   18.1501  -28.5500    0.0000 C   0  0
   16.8519  -27.7969    0.0000 C   0  0
   16.8540  -26.2961    0.0000 C   0  0
   15.5558  -25.5430    0.0000 C   0  0
   15.5580  -24.0422    0.0000 C   0  0
   14.2598  -23.2891    0.0000 C   0  0
   14.2619  -21.7882    0.0000 C   0  0
   12.9637  -21.0352    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
    7.7858   -7.5171    0.0000 C   0  0
   10.3780  -12.0249    0.0000 C   0  0
   12.9701  -16.5327    0.0000 C   0  0
   15.5622  -21.0405    0.0000 C   0  0
   18.1544  -25.5483    0.0000 C   0  0
   20.7465  -30.0561    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 40 29  1  0
 40 41  2  0
 26 42  1  0
 22 43  1  0
 18 44  1  0
 14 45  1  0
 10 46  1  0
  6 47  1  0
  2 48  1  0
M  END
> <name>
CCI_2022

> <id>
29945

> <plate>
HYCPK24634

> <well>
P13

> <supplier_cmpd_name>
Menaquinone-7

> <ctcr_id>
15989

> <supplier_cmpd_id>
HY-112499

> <smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\C)\C)\C)\C)\C)\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vitamin K2-7","Vitamin K2(35)","Vitamin MK-7",HY-112499,Menaquinone-7,Menaquinone-7}

> <pdid>
PD000198

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13  6  1  0
 13 14  2  0
 14  2  1  0
M  END
> <name>
CCI_2022

> <id>
29946

> <plate>
HYCPK24634

> <well>
A15

> <supplier_cmpd_name>
1,3,6,8-Tetrahydroxynaphthalene

> <ctcr_id>
14055

> <supplier_cmpd_id>
HY-112514

> <smiles>
Oc1cc(O)c2c(O)cc(O)cc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3,6,8-THN",T4HN,HY-112514,"1,3,6,8-Tetrahydroxynaphthalene","1,3,6,8-Tetrahydroxynaphthalene"}

> <pdid>
PD156920

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6924   -5.6198    0.0000 O   0  0
   -5.1237   -3.0850    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0030    7.5008    0.0000 O   0  0
    1.3038    8.2494    0.0000 C   0  0
    2.6016    7.4972    0.0000 O   0  0
    1.3069    9.7502    0.0000 C   0  0  2  0  0  0
    0.0100   10.5056    0.0000 C   0  0
    0.0147   12.0064    0.0000 C   0  0
   -1.2815   12.7613    0.0000 O   0  0
    0.8825   12.5034    0.0000 O   0  0
    2.6077   10.4988    0.0000 N   0  0
    2.6108   11.9996    0.0000 C   0  0
    1.7456   12.5011    0.0000 O   0  0
    3.9116   12.7482    0.0000 C   0  0
    3.9147   14.2490    0.0000 C   0  0
    5.2155   14.9976    0.0000 C   0  0  2  0  0  0
    6.5132   14.2453    0.0000 N   0  0
    5.2186   16.4984    0.0000 C   0  0
    6.5187   17.2466    0.0000 O   0  0
    3.9208   17.2507    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 20 22  1  0
 22 12  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25  8  1  0
 25 11  1  0
 25 26  1  6
 17 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
29947

> <plate>
HYCPK24634

> <well>
M15

> <supplier_cmpd_name>
GSTO-IN-2

> <ctcr_id>
14207

> <supplier_cmpd_id>
HY-112534

> <smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112534,GSTO-IN-2,GSTO-IN-2}

> <pdid>
PD102449

> <targets>
{Gutathione S-transferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 O   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4975   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0
   -9.0974   -3.7432    0.0000 C   0  0
  -10.3965   -2.9933    0.0000 C   0  0
  -11.6956   -3.7432    0.0000 C   0  0
  -11.6956   -5.2432    0.0000 C   0  0
  -10.3966   -5.9933    0.0000 C   0  0
   -9.0975   -5.2433    0.0000 N   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 20 29  2  0
 29 30  1  0
 30 31  2  0
 31 14  1  0
 31 18  1  0
M  END
> <name>
CCI_2022

> <id>
29948

> <plate>
HYCPK24639

> <well>
B10

> <supplier_cmpd_name>
GPR84 antagonist 8

> <ctcr_id>
14948

> <supplier_cmpd_id>
HY-112562

> <smiles>
O=C1N=C(OCC2COCCO2)C=C3N1CCc4cc(OCc5ccccn5)ccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112562,"GPR84 antagonist 8","GPR84 antagonist 8"}

> <pdid>
PD102443

> <targets>
{GPR84}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    2.3264    4.3518    0.0000 O   0  0
    2.7454    2.9115    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    1.4824    7.2371    0.0000 O   0  0
    1.0592    8.6761    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -1.4339    7.9445    0.0000 O   0  0
   -2.8917    8.2976    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 16  1  0
M  END
> <name>
CCI_2022

> <id>
29949

> <plate>
HYCPK24642

> <well>
O4

> <supplier_cmpd_name>
Tubulin inhibitor 1

> <ctcr_id>
15491

> <supplier_cmpd_id>
HY-112607

> <smiles>
CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112607,"Tubulin inhibitor 1","Tubulin inhibitor 1"}

> <pdid>
PD120142

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 O   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
    2.6380   -3.3844    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4135    4.4923    0.0000 N   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -2.1419    7.0762    0.0000 C   0  0
   -0.0400    5.5491    0.0000 N   0  0
    0.5701    4.1788    0.0000 C   0  0
    2.0630    4.0244    0.0000 N   0  0
    2.9439    5.2394    0.0000 C   0  0
    2.4632    6.6469    0.0000 C   0  0
    3.6740    7.5323    0.0000 C   0  0
    4.8902    6.6543    0.0000 N   0  0
    4.4311    5.2263    0.0000 N   0  0
    5.3093    4.0103    0.0000 C   0  0
    3.6694    9.0330    0.0000 C   0  0
    3.0282   10.2974    0.0000 C   0  0
    4.5226   10.1680    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
 22 33  2  0
 33  5  1  0
 33 17  1  0
M  END
> <name>
CCI_2022

> <id>
29950

> <plate>
HYCPK24642

> <well>
K6

> <supplier_cmpd_name>
CF53

> <ctcr_id>
15454

> <supplier_cmpd_id>
HY-112610

> <smiles>
COc1cc2c(cc1c3c(C)onc3C)[nH]c4nc(C)nc(Nc5cc(nn5C)C6CC6)c24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112610,CF53,CF53}

> <pdid>
PD120140

> <targets>
{Epigenetic Reader Domain,Histone Acetyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    5.1913   -3.0079    0.0000 C   0  0
    5.1955   -1.5079    0.0000 C   0  0
    3.8983   -0.7531    0.0000 C   0  0
    2.5977   -1.5021    0.0000 C   0  0
    1.2983   -0.7512    0.0000 C   0  0
   -0.0027   -1.4980    0.0000 C   0  0
   -1.2999   -0.7448    0.0000 C   0  0
   -1.2962    0.7552    0.0000 C   0  0
   -2.5926    1.5114    0.0000 O   0  0
   -2.5868    3.0122    0.0000 C   0  0
   -3.8832    3.7685    0.0000 C   0  0
   -3.8774    5.2693    0.0000 N   0  0
   -5.1738    6.0255    0.0000 C   0  0
   -5.1680    7.5263    0.0000 C   0  0
   -6.4644    8.2826    0.0000 C   0  0
   -6.4586    9.7834    0.0000 C   0  0
   -5.1564   10.5280    0.0000 O   0  0
   -7.7549   10.5396    0.0000 N   0  0
   -7.7492   12.0396    0.0000 C   0  0
   -9.0571    9.7951    0.0000 C   0  0
    0.0046    1.5020    0.0000 C   0  0
    1.3018    0.7489    0.0000 C   0  0
    2.5967   -3.0029    0.0000 C   0  0
    3.8942   -3.7556    0.0000 C   0  0
    3.8911   -5.2556    0.0000 C   0  0
    2.5905   -6.0029    0.0000 C   0  0
    2.2760   -7.4687    0.0000 N   0  0
    0.7839   -7.6224    0.0000 N   0  0
    0.1766   -6.2509    0.0000 C   0  0
    1.2930   -5.2502    0.0000 C   0  0
    1.2961   -3.7502    0.0000 C   0  0
    3.9008    0.7478    0.0000 C   0  0
    5.1995    1.4983    0.0000 C   0  0
    5.1989    2.9983    0.0000 C   0  0
    3.8996    3.7479    0.0000 C   0  0
    2.6009    2.9974    0.0000 C   0  0
    2.6014    1.4974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  8 21  1  0
 21 22  2  0
 22  5  1  0
  4 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 30 31  2  0
 31 23  1  0
  3 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
29951

> <plate>
HYCPK24634

> <well>
K13

> <supplier_cmpd_name>
H3B-5942

> <ctcr_id>
14179

> <supplier_cmpd_id>
HY-112611

> <smiles>
CC\C(=C(\c1ccc(OCCNC\C=C\C(=O)N(C)C)cc1)/c2ccc3[nH]ncc3c2)\c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112611,H3B-5942,H3B-5942}

> <pdid>
PD070131

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    8.8933    3.8825    0.0000 Cl  0  0
    6.3933    3.8825    0.0000 Cl  0  0
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5024    3.7409    0.0000 N   0  0
   -7.8001    2.9869    0.0000 C   0  0
   -9.1024    3.7330    0.0000 C   0  0  1  0  0  0
   -9.1070    5.2329    0.0000 N   0  0
  -10.4001    2.9790    0.0000 C   0  0  1  0  0  0
  -10.3955    1.4790    0.0000 C   0  0
  -11.7024    3.7250    0.0000 O   0  0
  -12.9994    2.9715    0.0000 C   0  0
   -6.5100    5.2417    0.0000 C   0  0
   -5.2145    5.9979    0.0000 O   0  0
   -7.8131    5.9864    0.0000 C   0  0  2  0  0  0
   -9.2336    5.9314    0.0000 C   0  0
   -8.4921    7.2353    0.0000 C   0  0  1  0  0  0
   -8.4777    8.7360    0.0000 C   0  0
   -7.5477    9.8863    0.0000 C   0  0
   -8.0847   11.2868    0.0000 C   0  0
   -9.5662   11.5220    0.0000 C   0  0
  -10.5106   10.3566    0.0000 C   0  0
   -9.9735    8.9561    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  2  0
 28 26  1  6
 28 29  1  0
 29 30  1  0
 30 28  1  0
 30 31  1  1
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
29952

> <plate>
HYCPK24634

> <well>
G11

> <supplier_cmpd_name>
RTI-13951-33 hydrochloride

> <ctcr_id>
14127

> <supplier_cmpd_id>
HY-112612A

> <smiles>
Cl.Cl.COCc1ccc(cc1)c2ccc(cc2)N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c4ccccn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112612A,"RTI-13951-33 hydrochloride","RTI-13951-33 hydrochloride"}

> <pdid>
PD086542

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
   11.7439   -0.2782    0.0000 N   0  0
   10.2501   -0.1415    0.0000 C   0  0
    9.2615   -1.2696    0.0000 O   0  0
    7.9019   -0.6669    0.0000 C   0  0
    6.6108   -1.4320    0.0000 C   0  0
    5.3021   -0.6973    0.0000 N   0  0
    4.0197   -1.4569    0.0000 C   0  0  2  0  0  0
    3.2676   -2.7548    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.0198    0.8157    0.0000 N   0  0
    9.4827    1.1473    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9  7  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 10  1  0
  4 24  2  0
 24 25  1  0
 25  2  2  0
M  END
> <name>
CCI_2022

> <id>
29953

> <plate>
HYCPK24642

> <well>
E18

> <supplier_cmpd_name>
Vafidemstat

> <ctcr_id>
15396

> <supplier_cmpd_id>
HY-112623

> <smiles>
Nc1oc(CN[C@@H]2C[C@H]2c3ccc(OCc4ccccc4)cc3)nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ORY-2001,HY-112623,Vafidemstat,Vafidemstat}

> <pdid>
PD156928

> <targets>
{Histone Demethylase,Monoamine Oxidase}

> <classes>
{Epigenetics,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -4.0380    5.2310    0.0000 C   0  0
   -5.5050    5.5401    0.0000 C   0  0
   -6.2571    6.8380    0.0000 C   0  0
   -5.5092    8.1382    0.0000 C   0  0
   -7.7571    6.8356    0.0000 N   0  0
   -8.5050    5.5353    0.0000 C   0  0
  -10.0050    5.5329    0.0000 C   0  0
   -7.7529    4.2375    0.0000 C   0  0
   -6.2529    4.2399    0.0000 N   0  0
   -5.2482    3.1272    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 18 19  2  3
 19  9  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 23  1  0
 30 31  1  0
 31 21  2  0
M  END
> <name>
CCI_2022

> <id>
29954

> <plate>
HYCPK24638

> <well>
E6

> <supplier_cmpd_name>
SMN-C3

> <ctcr_id>
14828

> <supplier_cmpd_id>
HY-112633

> <smiles>
CCN1CCC(CC1)C2=CN3C(=O)C=C(N=C3C(=C2)C)c4cc5c(C)nc(C)cn5n4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112633,SMN-C3,SMN-C3}

> <pdid>
PD102422

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 C   0  0
    6.4430   -1.8404    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    2.6016    2.9971    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 F   0  0
    1.3093    6.7502    0.0000 F   0  0
    0.0092    6.0025    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 F   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.9014    3.7433    0.0000 Cl  0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21  9  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
  4 34  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
29955

> <plate>
HYCPK24638

> <well>
E12

> <supplier_cmpd_name>
BAY-2402234

> <ctcr_id>
14825

> <supplier_cmpd_id>
HY-112645

> <smiles>
CCN1C(=NN(C1=O)c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112645,BAY-2402234,BAY-2402234}

> <pdid>
PD102418

> <targets>
{Dihydroorotate Dehydrogenase,DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4987    3.7473    0.0000 N   0  0
   -6.4989    5.2481    0.0000 C   0  0
   -5.1998    5.9979    0.0000 O   0  0
   -7.7983    5.9992    0.0000 N   0  0
   -7.7986    7.5000    0.0000 C   0  0
   -9.0962    8.2525    0.0000 C   0  0
   -9.0934    9.7525    0.0000 C   0  0
   -7.7930   10.5001    0.0000 C   0  0
   -6.4953    9.7477    0.0000 C   0  0
   -6.4981    8.2477    0.0000 C   0  0
   -5.1942   10.4956    0.0000 C   0  0
   -5.1904   11.9956    0.0000 F   0  0
   -3.8968    9.7428    0.0000 F   0  0
   -3.8934   11.2426    0.0000 F   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  7  1  0
 16 11  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 20 35  1  0
 35 36  2  0
 36 17  1  0
 36 37  1  0
M  END
> <name>
CCI_2022

> <id>
29956

> <plate>
HYCPK22151

> <well>
E8

> <supplier_cmpd_name>
CG-806

> <ctcr_id>
15097

> <supplier_cmpd_id>
HY-112646

> <smiles>
Cc1cnc([nH]1)c2ccc(c3CNC(=O)c23)c4ccc(NC(=O)Nc5cccc(c5)C(F)(F)F)cc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112646,BTK-IN-4,CG-806}

> <pdid>
PD102416

> <targets>
{Btk,FLT3}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 38  0  0  1  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  2  0  0  0
   -5.2029    2.9932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -9.0995    5.2387    0.0000 F   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6976    3.7386    0.0000 F   0  0
  -10.3984    1.4886    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
   -9.0994   -0.7613    0.0000 F   0  0
    3.8788   -1.4412    0.0000 C   0  0
    4.8834   -2.5550    0.0000 F   0  0
    4.3416   -0.0143    0.0000 F   0  0
    5.3458   -1.1283    0.0000 F   0  0
    7.8472   -1.4428    0.0000 O   0  0
    9.1465   -0.6932    0.0000 P   0  0
   10.4458   -1.4428    0.0000 O   0  0
    9.1465    0.8068    0.0000 O   0  0
    9.1465   -2.1932    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 20  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
29957

> <plate>
HYCPK24634

> <well>
N10

> <supplier_cmpd_name>
Retagliptin (phosphate)

> <ctcr_id>
14220

> <supplier_cmpd_id>
HY-112668

> <smiles>
COC(=O)c1nc(n2CCN(Cc12)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C(F)(F)F.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SP2086 (phosphate)",HY-112668,"Retagliptin (phosphate)","Retagliptin (phosphate)"}

> <pdid>
PD102413

> <targets>
{Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.4560   -7.4147    0.0000 C   0  0
    1.1016   -5.9571    0.0000 O   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -4.6579   -4.2692    0.0000 S   0  0
   -5.0121   -2.8117    0.0000 O   0  0
   -6.0972   -3.8470    0.0000 O   0  0
   -5.7440   -5.3050    0.0000 N   0  0
   -5.3897   -6.7626    0.0000 C   0  0
   -7.1843   -4.8832    0.0000 C   0  0
   -8.2704   -5.9190    0.0000 C   0  0
   -9.7100   -5.4975    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22  9  1  0
 22 12  1  0
  6 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
29958

> <plate>
HYCPK24636

> <well>
I9

> <supplier_cmpd_name>
RSV-IN-1

> <ctcr_id>
14549

> <supplier_cmpd_id>
HY-112673

> <smiles>
COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112673,RSV-IN-1,RSV-IN-1}

> <pdid>
PD102410

> <targets>
{RSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 O   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   14.2999    2.2500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   15.5999   -1.5000    0.0000 O   0  0
   16.8992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
CCI_2022

> <id>
29959

> <plate>
HYCPK24643

> <well>
E3

> <supplier_cmpd_name>
4-Octyl Itaconate

> <ctcr_id>
13457

> <supplier_cmpd_id>
HY-112675

> <smiles>
CCCCCCCCOC(=O)CC(=C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OCTYL ITACONAT","4-Octyl Itaconate","4Octyl Itaconate",3133-16-2,3133162,"Itaconic acid 4-octyl ester","Itaconic acid 4octyl ester","2-Methylene-4-(octyloxy)-4-oxobutanoic acid","2Methylene4(octylox
y)4oxobutanoic acid",SCHEMBL3681702,BCP31060,MFCD31706409,s5929,"2-Methylenebutanedioic acid 4-octyl ester","2Methylenebutanedioic acid 4octyl ester","2-methylidene-4-octoxy-4-oxobutanoic acid","2meth
ylidene4octoxy4oxobutanoic acid",T4580,"4-Octyl itaconate"}

> <pdid>
PD078786

> <targets>
{Keap1-Nrf2}

> <classes>
{NF-¦ªb,NF-ºB}

> <pubchem_cids>
{14239884}

$$$$
CCI_2022
  SciTegic11012413012D

 41 46  0  0  1  0            999 V2000
    4.0650   -7.0151    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0  1  0  0  0
    6.3105   -5.7083    0.0000 C   0  0
    7.0560   -4.4066    0.0000 N   0  0
    6.3014   -3.1102    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.9161   -6.7982    0.0000 C   0  0
    0.4227   -7.4748    0.0000 C   0  0
    1.0992   -6.1360    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    8.5567   -4.4014    0.0000 C   0  0
    9.3134   -5.6966    0.0000 C   0  0
   10.8134   -5.6890    0.0000 C   0  0
   11.5568   -4.3862    0.0000 C   0  0
   10.8002   -3.0910    0.0000 C   0  0
   11.5413   -1.7859    0.0000 O   0  0
   10.7825   -0.4911    0.0000 C   0  0
   11.5236    0.8140    0.0000 C   0  0
   13.0237    0.8217    0.0000 C   0  0
   13.7671    2.1245    0.0000 C   0  0
   13.0105    3.4197    0.0000 C   0  0
   13.7538    4.7226    0.0000 Cl  0  0
   11.5105    3.4121    0.0000 C   0  0
   10.7671    2.1093    0.0000 C   0  0
    9.2671    2.1017    0.0000 F   0  0
    9.3002   -3.0986    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
 39 40  1  0
 30 41  2  0
 41 26  1  0
M  END
> <name>
CCI_2022

> <id>
29960

> <plate>
HYCPK24639

> <well>
B12

> <supplier_cmpd_name>
GLP-1 receptor agonist 2

> <ctcr_id>
14950

> <supplier_cmpd_id>
HY-112679

> <smiles>
C[C@H]1CN(CCN1Cc2nc3ccc(cc3n2C[C@@H]4CCO4)C(=O)O)c5cccc(OCc6ccc(Cl)cc6F)n5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112679,"GLP-1 receptor agonist 2","GLP-1 receptor agonist 2"}

> <pdid>
PD102408

> <targets>
{Glucagon Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.5026    5.2441    0.0000 N   0  0
   -7.8035    5.9926    0.0000 C   0  0
   -7.8066    7.4934    0.0000 C   0  0
   -6.5076    8.2436    0.0000 C   0  0
   -6.5077    9.7436    0.0000 C   0  0
   -7.8068   10.4935    0.0000 C   0  0
   -9.1058    9.7434    0.0000 C   0  0
   -9.1057    8.2434    0.0000 C   0  0
  -10.4070    7.4956    0.0000 O   0  0
  -11.7057    8.2479    0.0000 C   0  0
  -13.0062    7.5005    0.0000 F   0  0
  -11.7031    9.7479    0.0000 F   0  0
  -13.0033    9.0003    0.0000 F   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 N   0  3
   -7.8026   -1.5058    0.0000 O   0  0
   -5.2048   -1.5099    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  2  0
 27  9  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  6 31  1  0
 31 32  1  0
 32  3  1  0
M  CHG  2  28   1  30  -1
M  END
> <name>
CCI_2022

> <id>
29961

> <plate>
HYCPK24642

> <well>
J6

> <supplier_cmpd_name>
PKC-theta inhibitor

> <ctcr_id>
15440

> <supplier_cmpd_id>
HY-112681

> <smiles>
NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112681,"PKC-theta inhibitor","PKC-theta inhibitor"}

> <pdid>
PD102404

> <targets>
{PKC}

> <classes>
{Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 S   0  0
   -1.3076    8.2492    0.0000 O   0  0
   -1.3049    6.7494    0.0000 O   0  0
    1.2909    8.2550    0.0000 C   0  0  2  0  0  0
    2.5916    7.5079    0.0000 C   0  0
    3.8890    8.2608    0.0000 C   0  0
    3.8856    9.7608    0.0000 C   0  0  2  0  0  0
    2.5849   10.5079    0.0000 C   0  0
    1.2876    9.7550    0.0000 C   0  0
    5.1853   10.5114    0.0000 N   0  0
    6.4856    9.7621    0.0000 C   0  0
    7.7856   10.5104    0.0000 C   0  0
    9.0838    9.7588    0.0000 C   0  0
    9.0819    8.2588    0.0000 C   0  0
    7.7820    7.5104    0.0000 C   0  0
    6.4838    8.2620    0.0000 N   0  0
   10.3807    7.5068    0.0000 C   0  0
   11.6812    8.2544    0.0000 F   0  0
   10.3784    6.0068    0.0000 F   0  0
   11.6785    6.7546    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  2  0
 19 16  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  6
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
CCI_2022

> <id>
29962

> <plate>
HYCPK24637

> <well>
L9

> <supplier_cmpd_name>
CCR6 inhibitor 1

> <ctcr_id>
14745

> <supplier_cmpd_id>
HY-112701

> <smiles>
NC(=O)c1cc(ccn1)c2ccc(cc2)S(=O)(=O)[C@@H]3CC[C@H](CC3)Nc4ccc(cn4)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112701,"CCR6 inhibitor 1","CCR6 inhibitor 1"}

> <pdid>
PD102400

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3906   -1.5204    0.0000 O   0  0
  -11.6919   -0.7726    0.0000 C   0  0
  -12.9899   -1.5244    0.0000 F   0  0
  -11.6945    0.7274    0.0000 F   0  0
  -12.9921   -0.0246    0.0000 F   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 F   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -5.2029    2.9939    0.0000 C   0  0
   -3.9042    3.7446    0.0000 N   0  0
   -3.9048    5.2446    0.0000 C   0  0
   -5.2041    5.9941    0.0000 C   0  0
   -6.5029    5.2436    0.0000 C   0  0
   -6.5023    3.7436    0.0000 C   0  0
   -7.8011    2.9931    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 23 25  2  0
 25 14  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
29963

> <plate>
HYCPK24640

> <well>
F7

> <supplier_cmpd_name>
AMG 333

> <ctcr_id>
15162

> <supplier_cmpd_id>
HY-112703

> <smiles>
OC(=O)c1ccc(nc1)C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c3ncccc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112703,"AMG 333","AMG 333"}

> <pdid>
PD124469

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.9224   -8.2435    0.0000 C   0  0
    2.6200   -7.4994    0.0000 C   0  0
    2.6123   -5.9986    0.0000 N   0  0
    1.3109   -5.2526    0.0000 C   0  0
    1.3062   -3.7526    0.0000 C   0  0
    2.6030   -2.9985    0.0000 N   0  0
    3.9043   -3.7446    0.0000 C   0  0
    3.9090   -5.2446    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 16  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
29964

> <plate>
HYCPK24642

> <well>
G22

> <supplier_cmpd_name>
BRD 4354

> <ctcr_id>
15408

> <supplier_cmpd_id>
HY-112719

> <smiles>
CCN1CCN(CC1)C(c2cccnc2)c3cc(Cl)c4cccnc4c3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112719,"BRD 4354","BRD 4354"}

> <pdid>
PD079949

> <targets>
{HDAC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8756   -9.7579    0.0000 O   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    1.2827   -8.2489    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2941   -3.7521    0.0000 C   0  0
   -0.0063   -4.4998    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
 11 23  1  0
 23 24  3  0
M  END
> <name>
CCI_2022

> <id>
29965

> <plate>
HYCPK24639

> <well>
K6

> <supplier_cmpd_name>
AGL-2263

> <ctcr_id>
7745

> <supplier_cmpd_id>
HY-112720

> <smiles>
Oc1ccc(cc1O)C(=O)\C(=C\c2ccc3OC(=O)Nc3c2)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GL226,AGL-2263,AGL2263,638213-98-6,638213986,"AGL 2263","AG 2263",SCHEMBL16971038,SCHEMBL16971042,HSCI1_000306,HSCI1000306,HSCI1-000306,"HSCI1 000306",ZINC14806360,HY-112720,HY112720,CS-0062886,CS006
2886,SY-AGL2263}

> <pdid>
PD057559

> <targets>
{"Insulin Receptor; IGF-R","Insulin Receptor"}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9818584}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8930   -3.7566    0.0000 F   0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7514    0.0000 F   0  0
    2.5926   -4.5038    0.0000 F   0  0
    2.5978   -1.5030    0.0000 C   0  0
    3.9823   -1.5719    0.0000 C   0  0
    3.2345   -0.2716    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 N   0  0
   -8.6996   -2.4295    0.0000 C   0  0
   -7.8115   -3.6393    0.0000 C   0  0
   -8.4120   -5.0139    0.0000 C   0  0
   -7.5219   -6.2213    0.0000 C   0  0
   -6.0312   -6.0541    0.0000 C   0  0
   -5.4307   -4.6796    0.0000 C   0  0
   -6.3208   -3.4722    0.0000 N   0  0
   -5.1406   -7.2621    0.0000 C   0  0
   -4.2505   -8.4695    0.0000 N   0  0
   -6.6317   -0.7404    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  3  0
 19 29  1  0
 29 16  2  0
 11 30  1  0
 30 31  2  0
 31  8  1  0
M  END
> <name>
CCI_2022

> <id>
29966

> <plate>
HYCPK24640

> <well>
H6

> <supplier_cmpd_name>
ACT-709478

> <ctcr_id>
15186

> <supplier_cmpd_id>
HY-112723

> <smiles>
FC(F)(F)C1(CC1)c2ccc(CC(=O)Nc3ccn(Cc4ccc(cn4)C#N)n3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112723,ACT-709478,ACT-709478}

> <pdid>
PD102393

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7912   -6.0075    0.0000 C   0  0
    7.7921   -7.5075    0.0000 F   0  0
    9.0900   -5.2571    0.0000 F   0  0
    9.0906   -6.7569    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
CCI_2022

> <id>
29967

> <plate>
HYCPK24637

> <well>
L11

> <supplier_cmpd_name>
TFAP

> <ctcr_id>
12074

> <supplier_cmpd_id>
HY-112731

> <smiles>
O=C(Nc1ccc(N)cn1)c2ccc(cc2)C(F)(F)F

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TFAP,1011244-68-0,1011244680,N-(5-aminopyridin-2-yl)-4-(trifluoromethyl)benzamide,N(5aminopyridin2yl)4(trifluoromethyl)benzamide,CHEMBL409023,N-(5-amino-2-pyridinyl)-4-(trifluoromethyl)-benzamide,N(5
amino2pyridinyl)4(trifluoromethyl)benzamide,"COX-1 Inhibitor IVTFAP","COX1 Inhibitor IVTFAP",SCHEMBL13428699,BCP30148,EX-A1925,EXA1925,BDBM50376381,MFCD12463359,s6780,AS-68978,AS68978,HY-112731,HY1127
31,AK,T4643}

> <pdid>
PD094728

> <targets>
{COX-1,COX,Endogenous Metabolite}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24752865}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -6.4771   -7.7926    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -5.7423   -5.3008    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6031    2.9979    0.0000 C   0  0
   -3.9043    3.7442    0.0000 C   0  0
   -5.2012    2.9905    0.0000 C   0  0
   -5.1970    1.4905    0.0000 C   0  0
   -3.8958    0.7442    0.0000 C   0  0
   -2.5989    1.4979    0.0000 C   0  0
   -6.4946    0.7364    0.0000 C   0  0
   -6.4899   -0.7636    0.0000 C   0  0
   -7.7911   -0.0178    0.0000 C   0  0
   -7.7962    1.4819    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  2  0
 31 11  1  0
 31 14  1  0
M  END
> <name>
CCI_2022

> <id>
29968

> <plate>
HYCPK24635

> <well>
J18

> <supplier_cmpd_name>
LHF-535

> <ctcr_id>
14376

> <supplier_cmpd_id>
HY-112762

> <smiles>
CC(C)Oc1ccc(cc1)n2cnc3cc(\C=C/c4ccc(cc4)C(C)(C)O)ccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112762,LHF-535,LHF-535}

> <pdid>
PD095736

> <targets>
{Arenavirus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -6.4771   -7.7926    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -5.7423   -5.3008    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3071    9.7511    0.0000 C   0  0
   -0.0079   10.5008    0.0000 C   0  0
   -1.3065   11.2511    0.0000 C   0  0
   -2.6057   10.5019    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  2  0
 31 11  1  0
 31 14  1  0
M  END
> <name>
CCI_2022

> <id>
29969

> <plate>
HYCPK24635

> <well>
D8

> <supplier_cmpd_name>
(E)-LHF-535

> <ctcr_id>
14304

> <supplier_cmpd_id>
HY-112762A

> <smiles>
CC(C)Oc1ccc(cc1)n2cnc3cc(\C=C\c4ccc(cc4)C(C)(C)O)ccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112762A,(E)-LHF-535,(E)-LHF-535}

> <pdid>
PD095736

> <targets>
{Arenavirus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -8.6102    0.9419    0.0000 C   0  0
   -8.2531   -0.5150    0.0000 C   0  0
   -9.3367   -1.5523    0.0000 C   0  0
   -6.8124   -0.9354    0.0000 C   0  0  1  0  0  0
   -5.3722   -1.3549    0.0000 C   0  0
   -5.7289    0.1019    0.0000 O   0  0
   -6.4552   -2.3931    0.0000 C   0  0  2  0  0  0
   -5.0149   -2.8123    0.0000 C   0  0
   -4.6578   -4.2693    0.0000 N   0  0
   -5.7411   -5.3069    0.0000 C   0  0
   -7.1813   -4.8876    0.0000 C   0  0
   -7.5384   -3.4307    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
    1.1012   -5.9552    0.0000 F   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -3.9477   -7.1844    0.0000 Cl  0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  4  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
29970

> <plate>
HYCPK24642

> <well>
J7

> <supplier_cmpd_name>
VTX-27

> <ctcr_id>
15441

> <supplier_cmpd_id>
HY-112782

> <smiles>
CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c2nc(c(F)cc2Cl)c3n[nH]c4ncccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112782,VTX-27,VTX-27}

> <pdid>
PD102383

> <targets>
{PKC}

> <classes>
{Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   10.3978   -2.9944    0.0000 F   0  0
    9.0983   -3.7436    0.0000 C   0  0
    9.0978   -5.2436    0.0000 F   0  0
   10.3970   -4.4942    0.0000 F   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5523   -4.4208    0.0000 C   0  0
   -4.0523   -4.4218    0.0000 F   0  0
   -1.8019   -5.7196    0.0000 F   0  0
   -3.3017   -5.7202    0.0000 F   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 17  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
M  END
> <name>
CCI_2022

> <id>
29971

> <plate>
HYCPK24645

> <well>
F18

> <supplier_cmpd_name>
DK419

> <ctcr_id>
15797

> <supplier_cmpd_id>
HY-112799

> <smiles>
FC(F)(F)c1ccc(NC(=O)c2cc(Cl)cc3nc([nH]c23)C(F)(F)F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112799,DK419,DK419}

> <pdid>
PD156938

> <targets>
{Wnt,²-catenin}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 49  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9073    5.2494    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -6.5054    5.2404    0.0000 C   0  0
   -7.8093    5.9836    0.0000 N   0  0
   -9.1053    5.2269    0.0000 C   0  0
   -9.0975    3.7269    0.0000 O   0  0
  -10.4092    5.9701    0.0000 C   0  0
  -11.7053    5.2133    0.0000 N   0  0
  -13.0609    5.8249    0.0000 C   0  0
  -14.0569    4.7033    0.0000 C   0  0
  -13.2979    3.4095    0.0000 N   0  0
  -11.8328    3.7315    0.0000 N   0  0
  -15.5483    4.8464    0.0000 C   0  0
  -16.4197    3.6256    0.0000 C   0  0
  -16.1703    6.2114    0.0000 C   0  0
   -6.5002    3.7404    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   14.1863   -2.1498    0.0000 C   0  0
   12.8873   -1.3998    0.0000 C   0  0
   12.8873    0.1002    0.0000 C   0  0
   11.5882    0.8502    0.0000 C   0  0
   10.2892    0.1002    0.0000 C   0  0
   10.2892   -1.3998    0.0000 C   0  0
   11.5882   -2.1498    0.0000 C   0  0
    8.9894    0.8506    0.0000 S   0  0
    8.9885    2.3506    0.0000 O   0  0
    7.6907    0.1001    0.0000 O   0  0
    7.6900    1.5999    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  0
 29 30  2  0
 30 13  1  0
 11 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 10  1  0
 34 35  2  0
 35  6  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 40 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
M  END
> <name>
CCI_2022

> <id>
29972

> <plate>
HYCPK24639

> <well>
O6

> <supplier_cmpd_name>
AZD3229 Tosylate

> <ctcr_id>
15090

> <supplier_cmpd_id>
HY-112802A

> <smiles>
COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)ncnc2c1.Cc5ccc(cc5)S(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112802A,"AZD3229 Tosylate","AZD3229 Tosylate"}

> <pdid>
PD102380

> <targets>
{c-Kit}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
    9.0933    0.7644    0.0000 C   0  0
    7.7919    1.5103    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 12  1  0
 28 29  2  0
 29 15  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
29973

> <plate>
HYCPK24641

> <well>
L13

> <supplier_cmpd_name>
S130

> <ctcr_id>
15332

> <supplier_cmpd_id>
HY-112818

> <smiles>
CCN(CC)CCCNC(=O)c1cnc2C(=O)c3ccccc3c4cccc1c24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112818,S130,S130}

> <pdid>
PD054744

> <targets>
{Apoptosis,Autophagy,Cathepsin}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    5.2095    5.9863    0.0000 C   0  0
    5.2171    7.4864    0.0000 C   0  0
    6.5200    8.2298    0.0000 C   0  0
    7.8152    7.4733    0.0000 C   0  0
    7.8076    5.9733    0.0000 C   0  0
    6.5048    5.2299    0.0000 C   0  0
    9.1187    8.2171    0.0000 C   0  0
   10.4215    8.9606    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.0591   -4.0114    0.0000 C   0  0
    0.0033   -5.0704    0.0000 C   0  0
    1.0623   -4.0081    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  3  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  7  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 30  1  0
M  END
> <name>
CCI_2022

> <id>
29974

> <plate>
HYCPK24634

> <well>
E19

> <supplier_cmpd_name>
TVB-2640

> <ctcr_id>
14109

> <supplier_cmpd_id>
HY-112829

> <smiles>
Cc1n[nH]c(n1)c2cc(C(=O)N3CCC(CC3)c4ccc(cc4)C#N)c(C)cc2C5CCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TVB-2640,FASN-IN-2,ASC-40,HY-112829,Denifanstat,TVB-2640}

> <pdid>
PD054679

> <targets>
{Fatty Acid Synthase (FASN)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -6.7561   -0.5949    0.0000 O   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
29975

> <plate>
HYCPK24634

> <well>
K19

> <supplier_cmpd_name>
BI-409306

> <ctcr_id>
14183

> <supplier_cmpd_id>
HY-112831

> <smiles>
O=C1N=C(Cc2ccccn2)Nc3c1cnn3C4CCOCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BI-409306,HY-112831,Osoresnontrine,BI-409306}

> <pdid>
PD102079

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    4.8817   -2.5602    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
   -0.8421   -6.7632    0.0000 N   0  0
   -0.3635   -8.1714    0.0000 N   0  0
   -1.5756   -9.0550    0.0000 N   0  0
   -2.7906   -8.1752    0.0000 C   0  0
   -2.3293   -6.7479    0.0000 C   0  0
   -3.2061   -5.5300    0.0000 C   0  0
   -2.7015   -4.1230    0.0000 C   0  0
   -3.6718   -2.9790    0.0000 C   0  0
   -5.1476   -3.2474    0.0000 C   0  0
   -5.6531   -4.6596    0.0000 C   0  0
   -4.6828   -5.8035    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
29976

> <plate>
HYCPK24639

> <well>
B14

> <supplier_cmpd_name>
MBQ-167

> <ctcr_id>
14951

> <supplier_cmpd_id>
HY-112842

> <smiles>
CCn1c2ccccc2c3cc(ccc13)n4nncc4c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112842,MBQ-167,MBQ-167}

> <pdid>
PD094881

> <targets>
{CDK,Ras}

> <classes>
{Cell Cycle/DNA Damage,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 50 56  0  0  1  0            999 V2000
    2.1651   -1.2500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -6.3509   -2.2515    0.0000 C   0  0
   -7.3538   -3.3681    0.0000 O   0  0
   -8.8224   -3.0589    0.0000 C   0  0
   -9.8263   -4.1734    0.0000 C   0  0
  -11.2935   -3.8613    0.0000 C   0  0
  -12.2974   -4.9758    0.0000 C   0  0
  -11.7568   -2.4346    0.0000 C   0  0
  -13.2240   -2.1225    0.0000 Cl  0  0
  -10.7529   -1.3201    0.0000 C   0  0
  -11.2162    0.1066    0.0000 C   0  0
   -9.2858   -1.6322    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.8417   -6.7626    0.0000 Cl  0  0
    0.5701   -4.1788    0.0000 C   0  0
    2.0626   -4.0216    0.0000 C   0  0
    3.0468   -5.1366    0.0000 C   0  0
    2.7291   -6.6026    0.0000 C   0  0
    4.4159   -4.5239    0.0000 N   0  0
    4.2562   -3.0324    0.0000 N   0  0
    5.3689   -2.0265    0.0000 C   0  0
    2.7884   -2.7234    0.0000 C   0  0
    2.3744   -1.8131    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2147    3.8589    0.0000 C   0  0
   -0.7532    5.2861    0.0000 N   0  0
   -1.6366    6.4985    0.0000 C   0  0
    0.7459    5.2880    0.0000 C   0  0
    1.7480    6.4042    0.0000 C   0  0
    3.2157    6.0944    0.0000 C   0  0
    3.6813    4.6685    0.0000 C   0  0
    2.6792    3.5523    0.0000 C   0  0
    1.2115    3.8621    0.0000 C   0  0
    5.1491    4.3555    0.0000 C   0  0
    5.6127    2.9289    0.0000 O   0  0
    6.1532    5.4699    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 13  1  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 28  2  0
 34 35  1  0
 27 36  2  0
 36 22  1  0
 36 37  1  0
 37  2  1  0
 37  7  1  0
  4 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 38  1  0
 47 42  1  0
 45 48  1  0
 48 49  2  0
 48 50  1  0
M  END
> <name>
CCI_2022

> <id>
29977

> <plate>
HYCPK24640

> <well>
K22

> <supplier_cmpd_name>
VU0661013

> <ctcr_id>
15210

> <supplier_cmpd_id>
HY-112859

> <smiles>
C[C@@H]1CN(C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c4ccc(Cl)c(c5c(C)nn(C)c5C)c4n12)c6cn(C)c7ccc(cc67)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112859,VU0661013,VU0661013}

> <pdid>
PD102074

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
   -9.4900   -0.7251    0.0000 N   0  0
  -10.0662   -2.1100    0.0000 C   0  0  1  0  0  0
  -11.5546   -2.3030    0.0000 C   0  0
  -12.4667   -1.1111    0.0000 C   0  0
  -13.9551   -1.3041    0.0000 C   0  0
  -14.8671   -0.1122    0.0000 N   0  0
  -16.3555   -0.3052    0.0000 C   0  0
  -17.2671    0.8861    0.0000 N   0  0
  -16.9318   -1.6901    0.0000 N   0  0
   -9.1542   -3.3018    0.0000 C   0  0
   -9.7305   -4.6867    0.0000 O   0  0
   -7.6658   -3.1088    0.0000 N   0  0
   -6.7537   -4.3007    0.0000 S   0  0
   -8.2412   -4.4943    0.0000 O   0  0
   -7.3300   -5.6856    0.0000 O   0  0
   -5.2654   -4.1077    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 18  1  0
 23 24  1  6
 20 25  1  1
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 25  1  0
 34 28  1  0
M  END
> <name>
CCI_2022

> <id>
29978

> <plate>
HYCPK24634

> <well>
O15

> <supplier_cmpd_name>
Arg-AMS

> <ctcr_id>
14233

> <supplier_cmpd_id>
HY-112862

> <smiles>
N[C@@H](CCCNC(=N)N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112862,Arg-AMS,Arg-AMS}

> <pdid>
PD102067

> <targets>
{Aminoacyl-tRNA Synthetase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    8.6219   -5.3029    0.0000 O   0  5
    7.7381   -4.0910    0.0000 N   0  3
    8.3463   -2.7198    0.0000 O   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2447   -3.1359    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 12  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
29979

> <plate>
HYCPK24637

> <well>
L13

> <supplier_cmpd_name>
C-176

> <ctcr_id>
13608

> <supplier_cmpd_id>
HY-112906

> <smiles>
[O-][N+](=O)C1=CC=C(O1)C(=O)NC1=CC=C(I)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{17,314054-00-7,314054007,C-176,C176,N-(4-iodophenyl)-5-nitrofuran-2-carboxamide,N(4iodophenyl)5nitrofuran2carboxamide,"C-176 STING inhibitor","C176 STING inhibitor","STING inhibitor C-176","STING inh
ibitor C176","STING Inhibitor 1","Cambridge id 5344639",Oprea1_000586,Oprea1000586,Oprea1-000586,"Oprea1 000586",Oprea1_014551,Oprea1014551,Oprea1-014551,"Oprea1 014551","5-Nitro-furan-2-carboxylic ac
id (4-iodo-phenyl)-amide","5Nitrofuran2carboxylic acid (4iodophenyl)amide",CHEMBL359383,T5154}

> <pdid>
PD102055

> <targets>
{STING}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{1103958}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 O   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8904   -8.2609    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
29980

> <plate>
HYCPK24643

> <well>
L10

> <supplier_cmpd_name>
mTOR inhibitor-1

> <ctcr_id>
15579

> <supplier_cmpd_id>
HY-112914

> <smiles>
C\C(=N/NC(=O)c1ccc(C)c(Br)c1)\c2ccc(O)cc2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112914,"mTOR inhibitor-1","mTOR inhibitor-1"}

> <pdid>
PD120189

> <targets>
{Autophagy,mTOR}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    5.2059    1.4944    0.0000 C   0  0
    3.9046    0.7483    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4978   -0.7562    0.0000 C   0  0
    7.7969   -1.5062    0.0000 C   0  0
    9.0960   -0.7562    0.0000 C   0  0
    9.0960    0.7438    0.0000 C   0  0
   10.3950    1.4938    0.0000 O   0  0
    7.7969    1.4938    0.0000 C   0  0
    6.4979    0.7438    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 17  1  0
M  END
> <name>
CCI_2022

> <id>
29981

> <plate>
HYCPK24638

> <well>
A12

> <supplier_cmpd_name>
GNE-6640

> <ctcr_id>
14793

> <supplier_cmpd_id>
HY-112937

> <smiles>
CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc4[nH]ncc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112937,GNE-6640,GNE-6640}

> <pdid>
PD102047

> <targets>
{Deubiquitinase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 21  1  0
 28 29  1  0
 29 17  1  0
M  END
> <name>
CCI_2022

> <id>
29982

> <plate>
HYCPK24634

> <well>
G13

> <supplier_cmpd_name>
Delta-Tocopherol

> <ctcr_id>
14129

> <supplier_cmpd_id>
HY-113026

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113026,Delta-Tocopherol,Delta-Tocopherol}

> <pdid>
PD013831

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
CCI_2022

> <id>
29983

> <plate>
HYCPK24634

> <well>
K11

> <supplier_cmpd_name>
3-Methyl-2-oxovaleric acid

> <ctcr_id>
14177

> <supplier_cmpd_id>
HY-113063

> <smiles>
CCC(C)C(=O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113063,"3-Methyl-2-oxovaleric acid","3-Methyl-2-oxovaleric acid"}

> <pdid>
PD102029

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 30  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   18.1999    0.0000    0.0000 O   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0  1  0  0  0
   20.7998   -1.5000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 P   0  0
   24.6998    2.2500    0.0000 O   0  0
   23.4009    1.5002    0.0000 O   0  5
   25.9998    0.0000    0.0000 O   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 N   0  3
   31.1990    0.0004    0.0000 C   0  0
   29.8998    2.2500    0.0000 C   0  0
   31.1987    1.5002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  24  -1  28   1
M  END
> <name>
CCI_2022

> <id>
29984

> <plate>
HYCPK24634

> <well>
I5

> <supplier_cmpd_name>
LysoPC(14:0/0:0)

> <ctcr_id>
14162

> <supplier_cmpd_id>
HY-113123

> <smiles>
CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113123,LysoPC(14:0/0:0),LysoPC(14:0/0:0)}

> <pdid>
PD018786

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2541    0.0000 N   0  0
   18.2070   12.0041    0.0000 C   0  0
   18.2084   13.5049    0.0000 C   0  0
   19.5077   14.2545    0.0000 O   0  0
   16.9099   14.2558    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
29985

> <plate>
HYCPK24643

> <well>
J22

> <supplier_cmpd_name>
N-Oleoyl glycine

> <ctcr_id>
15568

> <supplier_cmpd_id>
HY-113204

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)NCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113204,"N-Oleoyl glycine","N-Oleoyl glycine"}

> <pdid>
PD020540

> <targets>
{Akt,Cannabinoid Receptor,Endogenous Metabolite}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 12  0  0  0  0            999 V2000
   19.2999    1.1254    0.0000 Cl  0  0
   16.7999    1.1254    0.0000 Cl  0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
29986

> <plate>
HYCPK24634

> <well>
I11

> <supplier_cmpd_name>
N8-Acetylspermidine dihydrochloride

> <ctcr_id>
14151

> <supplier_cmpd_id>
HY-113253A

> <smiles>
Cl.Cl.CC(=O)NCCCCNCCCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113253A,"N8-Acetylspermidine dihydrochloride","N8-Acetylspermidine dihydrochloride"}

> <pdid>
PD044917

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    6.3908    1.8251    0.0000 K   0  3
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 S   0  0
   -7.7897    6.0066    0.0000 O   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -6.4894    6.7539    0.0000 O   0  5
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20  6  1  0
 20 10  1  0
  7 21  1  0
 21  3  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24  3  1  0
 24 25  2  0
M  CHG  2   1   1  17  -1
M  END
> <name>
CCI_2022

> <id>
29987

> <plate>
HYCPK24634

> <well>
K15

> <supplier_cmpd_name>
Estrone sulfate (potassium)

> <ctcr_id>
15985

> <supplier_cmpd_id>
HY-113293A

> <smiles>
[K+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)[O-])ccc34)[C@@H]1CCC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113293A,"Estrone sulfate (potassium)","Estrone sulfate (potassium)"}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
M  END
> <name>
CCI_2022

> <id>
29988

> <plate>
HYCPK24634

> <well>
A17

> <supplier_cmpd_name>
FAPy-adenine

> <ctcr_id>
14057

> <supplier_cmpd_id>
HY-113303

> <smiles>
Nc1ncnc(N)c1NC=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113303,FAPy-adenine,FAPy-adenine}

> <pdid>
PD156948

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7872   -3.6508    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  8  7  1  6
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
29989

> <plate>
HYCPK24640

> <well>
J10

> <supplier_cmpd_name>
Etiocholanolone

> <ctcr_id>
16093

> <supplier_cmpd_id>
HY-113320

> <smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5²-Androsterone,HY-113320,Etiocholanolone,Etiocholanolone}

> <pdid>
PD000303

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5014    2.2508    0.0000 C   0  0
    7.8014    3.0008    0.0000 C   0  0
    7.8028    4.5016    0.0000 C   0  0
    9.1028    5.2516    0.0000 C   0  0
    9.1042    6.7525    0.0000 C   0  0
   10.4042    7.5025    0.0000 C   0  0
   10.4056    9.0033    0.0000 C   0  0
   11.7056    9.7533    0.0000 C   0  0
   11.7070   11.2533    0.0000 O   0  0
   13.0042    9.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <name>
CCI_2022

> <id>
29990

> <plate>
HYCPK24640

> <well>
E14

> <supplier_cmpd_name>
Myristoleic acid

> <ctcr_id>
16085

> <supplier_cmpd_id>
HY-113332

> <smiles>
CCCC\C=C/CCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113332,"Myristoleic acid","Myristoleic acid"}

> <pdid>
PD060379

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
29991

> <plate>
HYCPK24634

> <well>
I17

> <supplier_cmpd_name>
Nicotinuric acid

> <ctcr_id>
14156

> <supplier_cmpd_id>
HY-113353

> <smiles>
OC(=O)CNC(=O)c1cccnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113353,"Nicotinuric acid","Nicotinuric acid"}

> <pdid>
PD101892

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5085    1.7164    0.0000 C   0  0
   -4.0753    1.6201    0.0000 C   0  0
   -4.6852    2.9904    0.0000 N   0  0
   -3.5650    4.0900    0.0000 C   0  0
   -3.4082    5.5818    0.0000 C   0  0
   -4.6218    6.4634    0.0000 C   0  0
   -2.0380    6.1919    0.0000 C   0  0
   -1.8812    7.6837    0.0000 O   0  0
   -0.8244    5.3103    0.0000 C   0  0
    0.5460    5.9203    0.0000 O   0  0
   -0.9815    3.8184    0.0000 C   0  0
   -2.3518    3.2082    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
 19 20  2  3
 20  9  1  0
 20 12  1  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
29992

> <plate>
HYCPK24634

> <well>
M17

> <supplier_cmpd_name>
Melanin

> <ctcr_id>
12212

> <supplier_cmpd_id>
HY-113485

> <smiles>
CC1=C2NC=C3C2=C(C2=CNC4=C(C)C(=O)C(=O)C3=C24)C(=O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Melanin,8049-97-6,8049976,Phaeomelanins,GTPL5415,CHEMBL4283875,CHEBI:89634,DTXSID301001278,FT-0628190,FT0628190,Q27084224,"3,8-Dimethyl-2,7-dihydrobenzo(1,2,3-cd:4,5,6-c'd')diindole-4,5,9,10-tetrone"
,"3,8Dimethyl2,7dihydrobenzo(1,2,3cd:4,5,6c'd')diindole4,5,9,10tetrone",T4926}

> <pdid>
PD051026

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{6325610}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987   -0.7520    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 O   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
29993

> <plate>
HYCPK24634

> <well>
O3

> <supplier_cmpd_name>
3-Carbamoyl-1-methylpyridin-1-ium chloride

> <ctcr_id>
12978

> <supplier_cmpd_id>
HY-113527

> <smiles>
[Cl-].C[N+]1=CC=CC(=C1)C(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYLNICOTINAMIDE CHLORID",1005-24-9,1005249,"3-Carbamyl-1-methylpyridinium chloride","3Carbamyl1methylpyridinium chloride","1-Methylnicotinamide chloride","1Methylnicotinamide chloride","Trigonell
amide chloride","3-carbamoyl-1-methylpyridin-1-ium chloride","3carbamoyl1methylpyridin1ium chloride","3-Carbamoyl-1-methylpyridinium chloride","3Carbamoyl1methylpyridinium chloride",Pyridinium,3-(amin
ocarbon,3(aminocarbon,T4853}

> <pdid>
PD050335

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{70495}

$$$$
CCI_2022
  SciTegic11012413012D

 49 48  0  0  1  0            999 V2000
    1.9393   -5.1194    0.0000 O   0  0
    2.6950   -4.4644    0.0000 C   0  0  1  0  0  0
    4.1618   -4.7781    0.0000 C   0  0  2  0  0  0
    4.7702   -6.1492    0.0000 O   0  0
    4.9134   -3.4800    0.0000 C   0  0  2  0  0  0
    3.9111   -2.3640    0.0000 O   0  0
    2.5951   -3.0043    0.0000 C   0  0  2  0  0  0
    1.2945   -3.7533    0.0000 C   0  0
    1.2928   -4.7533    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  2  0  0  0
   -6.4994    0.7567    0.0000 O   0  0
   -7.7985   -1.4932    0.0000 C   0  0  1  0  0  0
   -9.0975   -0.7432    0.0000 O   0  0
   -7.7985   -2.9932    0.0000 C   0  0  2  0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  2  0  0  0
   -5.2004   -2.9933    0.0000 O   0  0
   -6.5026   -5.2441    0.0000 C   0  0
   -7.8034   -5.9926    0.0000 O   0  0
   -7.8065   -7.4935    0.0000 C   0  0  1  0  0  0
   -6.5075   -8.2436    0.0000 O   0  0
   -6.5076   -9.7436    0.0000 C   0  0  2  0  0  0
   -5.2063  -10.4914    0.0000 C   0  0
   -3.9083   -9.7396    0.0000 O   0  0
   -7.8067  -10.4936    0.0000 C   0  0  2  0  0  0
   -7.8067  -11.9936    0.0000 O   0  0
   -9.1057   -9.7435    0.0000 C   0  0  2  0  0  0
  -10.4047  -10.4934    0.0000 O   0  0
   -9.1056   -8.2435    0.0000 C   0  0  1  0  0  0
  -10.4046   -7.4935    0.0000 O   0  0
   -9.0975   -3.7432    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    6.4040   -3.3284    0.0000 C   0  0
    7.2824   -4.5443    0.0000 O   0  0
   17.2829   -4.4968    0.0000 O   0  0
   14.7829   -4.4968    0.0000 O   0  0
   12.2829   -4.4968    0.0000 O   0  0
    9.7829   -4.4968    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 17 19  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 21  1  0
 27 29  1  6
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 33 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 31  1  0
 40 41  1  1
 26 42  1  6
 16 43  1  1
  5 44  1  6
 44 45  1  0
M  END
> <name>
CCI_2022

> <id>
29994

> <plate>
HYCPK24640

> <well>
E6

> <supplier_cmpd_name>
Stachyose (tetrahydrate)

> <ctcr_id>
11309

> <supplier_cmpd_id>
HY-113529

> <smiles>
O[C@H]1[C@H](O)[C@H](O[C@@]1(CO)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@H](O1)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O)O)CO.O.O.O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"STACHYOSE TETRAHYDRAT","Stachyose tetrahydrate","stachyose hydrate","Stachyose hydrate(1:x)","Stachyose (tetrahydrate)",10094-58-3,10094583,54261-98-2,54261982,STACHYOSETETRAHYDRATE,s5102,AKOS025311
600,CCG-270424,CCG270424,HY-113529,HY113529,CS-0062651,CS0062651,W-106081,W106081,W-200640,W200640,T3S0309,T2713,Raffinose,"D-Stachyose tetrahydrate"}

> <pdid>
PD039539

> <targets>
{Others,Apoptosis}

> <classes>
{Others,Apoptosis}

> <pubchem_cids>
{2724335}

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    3.8917   -5.2586    0.0000 C   0  0  1  0  0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    4.7601   -3.2590    0.0000 O   0  0
    2.5949   -3.0050    0.0000 N   0  0
    2.5966   -1.5042    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9037    0.7418    0.0000 O   0  0
    5.1966   -1.5123    0.0000 N   0  0
    5.3273   -2.9939    0.0000 C   0  0
    6.7930   -3.3129    0.0000 C   0  0
    7.5493   -2.0175    0.0000 C   0  0
    6.5510   -0.8979    0.0000 C   0  0  1  0  0  0
    6.8553    0.5691    0.0000 C   0  0
    8.2798    1.0391    0.0000 O   0  0
    5.7357    1.5685    0.0000 N   0  0
    6.0405    3.0380    0.0000 C   0  0  1  0  0  0
    4.9209    4.0375    0.0000 C   0  0
    5.2257    5.5070    0.0000 C   0  0
    4.1081    6.5076    0.0000 C   0  0
    4.4157    7.9757    0.0000 C   0  0
    5.8410    8.4434    0.0000 C   0  0
    6.9586    7.4429    0.0000 C   0  0
    6.6510    5.9748    0.0000 C   0  0
    3.4957    3.5672    0.0000 C   0  0
    2.3749    4.5642    0.0000 C   0  0
    0.9511    4.0921    0.0000 C   0  0
    0.6480    2.6231    0.0000 C   0  0
    1.7687    1.6260    0.0000 C   0  0
    3.1925    2.0981    0.0000 C   0  0
    7.4648    3.5113    0.0000 C   0  0
    8.5858    2.5147    0.0000 O   0  0
    7.7679    4.9812    0.0000 O   0  0
    9.1914    5.4542    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 25 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
29995

> <plate>
HYCPK24640

> <well>
E8

> <supplier_cmpd_name>
MV1

> <ctcr_id>
15151

> <supplier_cmpd_id>
HY-113534

> <smiles>
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(c3ccccc3)c4ccccc4)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113534,MV1,MV1}

> <pdid>
PD121848

> <targets>
{Apoptosis,IAP}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
   12.8822    3.3837    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 N   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4915    3.7597    0.0000 N   0  0
    6.4870    5.2606    0.0000 C   0  0
    5.1855    6.0062    0.0000 O   0  0
    7.7840    6.0157    0.0000 C   0  0
    7.7817    7.5157    0.0000 C   0  0
    6.4814    8.2637    0.0000 F   0  0
    9.0795    8.2678    0.0000 C   0  0
   10.3797    7.5199    0.0000 C   0  0
   10.3822    6.0199    0.0000 C   0  0
    9.0843    5.2678    0.0000 C   0  0
    9.0868    3.7678    0.0000 F   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 18 30  1  0
 30 31  2  0
 31 15  1  0
M  END
> <name>
CCI_2022

> <id>
29996

> <plate>
HYCPK24644

> <well>
K12

> <supplier_cmpd_name>
RO2959 (monohydrochloride)

> <ctcr_id>
15698

> <supplier_cmpd_id>
HY-113618B

> <smiles>
Cl.CC1=C(CN(CC1)c2ncc(C)s2)c3cnc(NC(=O)c4c(F)cccc4F)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113618B,"RO2959 (monohydrochloride)","RO2959 (monohydrochloride)"}

> <pdid>
PD156950

> <targets>
{CRAC Channel,Interleukin Related}

> <classes>
{Immunology/Inflammation,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0934   -6.1101    0.0000 N   0  0
   -0.5570   -7.5366    0.0000 N   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -2.9387   -8.7501    0.0000 S   0  0
   -2.5205   -6.1100    0.0000 N   0  0
   -3.9408   -5.6332    0.0000 C   0  0
   -4.2393   -4.1624    0.0000 C   0  0
   -5.6613   -3.6849    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
29997

> <plate>
HYCPK24636

> <well>
I17

> <supplier_cmpd_name>
DSHS00884

> <ctcr_id>
14543

> <supplier_cmpd_id>
HY-113794

> <smiles>
[O-][N+](=O)c1ccccc1SCC2=NNC(=S)N2CC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SSYA10-001,HY-113794,DSHS00884,DSHS00884}

> <pdid>
PD121513

> <targets>
{Filovirus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
   -3.9079   -5.2319    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1884    2.6409    0.0000 C   0  0
   -4.6235    3.0601    0.0000 C   0  0
   -4.9782    4.5176    0.0000 C   0  0
   -3.8933    5.5535    0.0000 C   0  0
   -4.2480    7.0110    0.0000 F   0  0
   -2.4538    5.1320    0.0000 C   0  0
   -2.0991    3.6745    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.9330   -8.7220    0.0000 C   0  0
    4.4330   -8.7167    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 15 26  2  0
 26 11  1  0
  9 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
M  END
> <name>
CCI_2022

> <id>
29998

> <plate>
HYCPK24639

> <well>
B16

> <supplier_cmpd_name>
AZD2906

> <ctcr_id>
14953

> <supplier_cmpd_id>
HY-113854

> <smiles>
COc1ccc(cn1)[C@@H](Oc2ccc3c(cnn3c4ccc(F)cc4)c2)[C@H](C)NC(=O)C5CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113854,AZD2906,AZD2906}

> <pdid>
PD117594

> <targets>
{Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.4025   -4.6673    0.0000 C   0  0
    4.8939   -4.5080    0.0000 C   0  0
    3.1255   -2.0835    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -3.1202   -2.0921    0.0000 O   0  0
   -1.0157   -3.6164    0.0000 N   0  0
    0.4437   -3.9032    0.0000 C   0  0
    0.6057   -5.3944    0.0000 C   0  0
   -0.7625   -6.0093    0.0000 C   0  0
   -1.7701   -4.8981    0.0000 C   0  0  1  0  0  0
   -3.2604   -5.0516    0.0000 C   0  0
   -3.8743   -6.4202    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  6
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  1
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
29999

> <plate>
HYCPK24634

> <well>
E5

> <supplier_cmpd_name>
Prolyl Endopeptidase Inhibitor 1

> <ctcr_id>
14114

> <supplier_cmpd_id>
HY-113951

> <smiles>
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Boc-Pro-prolinal,(Boc)-Prolyl-prolinal,BPP,HY-113951,"Prolyl Endopeptidase Inhibitor 1","Prolyl Endopeptidase Inhibitor 1"}

> <pdid>
PD126203

> <targets>
{Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
   12.6330   -6.2969    0.0000 C   0  0
   11.1414   -6.4558    0.0000 C   0  0
   10.2567   -5.2435    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    7.8797   -4.1902    0.0000 C   0  0
    6.3873   -4.3492    0.0000 C   0  0  2  0  0  0
    5.7821   -5.7226    0.0000 C   0  0
    6.6681   -6.9340    0.0000 C   0  0
    8.1593   -6.7720    0.0000 O   0  0
    6.0629   -8.3074    0.0000 N   0  0
    6.9485   -9.5181    0.0000 O   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 O   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0  1  0  0  0
    3.7308   -0.7101    0.0000 C   0  0
    2.8452    0.5006    0.0000 C   0  0
    5.2220   -0.5481    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  6
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
30000

> <plate>
HYCPK24645

> <well>
A19

> <supplier_cmpd_name>
Actinonin

> <ctcr_id>
2754

> <supplier_cmpd_id>
HY-113952

> <smiles>
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO

> <pd_targets>
{THRB,PMP22,PDF1A,MMP1,MME,PDF,MMP3,ANPEP,DEF,MMP2,RECQL,NPSR1,ECE1,MMP8,LMNA,MMP9,MEP1B}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein","Nuclear receptor",Hydrolase,Protease,"Family A G protein-coupled receptor","Nuclear hormone receptor 
subfamily 1","Metallo protease","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","Metallo protease MAM clan","Metallo protease MAE clan","Short peptide receptor (famil
y A GPCR)","Nuclear hormone receptor subfamily 1 group A member 2","Metallo protease M10A subfamily","Metallo protease M13 family","Metallo protease M1 family","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","1A. Thyroid hormone receptors","MA: Metallo (M) Peptidases","Neuropeptide S receptor","M10: M
atrix metallopeptidase","M13: Neprilysin","M1: Aminopeptidase N"}

> <pathway_reactome>
{"Metabolism of proteins","Developmental Biology","Immune System","Signal Transduction",Disease,"Extracellular matrix organization","Cell Cycle","Post-translational protein modification","Nervous syst
em development","Cytokine Signaling in Immune system","Innate Immune System","Signaling by GPCR","Infectious disease","Degradation of the extracellular matrix",Mitotic,SUMOylation,"EGR2 and SOX10-medi
ated initiation of Schwann cell myelination","Signaling by Interleukins","Neutrophil degranulation","GPCR downstream signalling","Axon guidance","Leishmania infection","GPCR ligand binding","Activatio
n of Matrix Metalloproteinases","M Phase","SUMO E3 ligases SUMOylate target proteins","Interleukin-4 and Interleukin-13 signaling","G alpha (q) signalling events","EPH-Ephrin signaling","Leishmania pa
rasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","SUMOylation of intracellular receptors","Gastrin-CREB signalling pathway via PKC and MAPK","EPH-eph
rin mediated repulsion of cells","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","Mitotic Anaphase","EGFR Transactivation by Gastrin","ADORA2B m
ediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{actinonin,Actinonine,13434-13-4,13434134,UNII-P18SPA8N0K,UNIIP18SPA8N0K,P18SPA8N0K,CHEMBL308333,BB2,SR-01000075681,SR01000075681,(?)-Actinonin,(?)Actinonin,3g5k,3m6p,3m6q,3m6r,3pn4,4dr9,4je7,Spectrum
2_000628,Spectrum2000628,Spectrum2-000628,"Spectrum2 000628",Spectrum3_000680,Spectrum3000680,Spectrum3-000680,"Spectrum3 000680",Spectrum4_001932,Spectrum4001932,Spectrum4-001932,"Spectrum4 001932",S
pectrum5_000728,Spectrum5000728,Spectrum5-000728,"Spectrum5 000728",Lopac0_000010,Lopac0000010,Lopac0-000010,"Lopac0 000010",BSPBio_002379,BSPBio002379,BSPBio-002379,"BSPBio 002379",KBioGR_00,KBioGR00
,KBioGR-00,"KBioGR 00",210477,ACTINONIN}

> <pdid>
PD002826

> <targets>
{Aminopeptidase,Antibiotic,Apoptosis,Bacterial,MMP}

> <classes>
{antibacterial,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{443600}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    8.5756   -1.2474    0.0000 C   0  0
    7.8131    0.0444    0.0000 C   0  0
    6.3490   -0.2816    0.0000 N   0  0
    6.2265   -1.7587    0.0000 C   0  0
    7.5826   -2.3717    0.0000 S   0  0
    5.0014   -2.6256    0.0000 N   0  0
    4.9738   -4.1254    0.0000 C   0  0
    3.5389   -4.5625    0.0000 C   0  0
    2.6797   -3.3330    0.0000 S   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
30001

> <plate>
HYCPK24635

> <well>
E15

> <supplier_cmpd_name>
ERR± antagonist-1

> <ctcr_id>
14308

> <supplier_cmpd_id>
HY-113960

> <smiles>
C1CN=C(S1)N2CCS/C/2=N\C3c4ccccc4C=Cc5ccccc35

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113960,"ERR± antagonist-1","ERR± antagonist-1"}

> <pdid>
PD126202

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  9 19  1  0
 19 20  2  0
 20  2  1  0
 20  6  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
30002

> <plate>
HYCPK24634

> <well>
O17

> <supplier_cmpd_name>
NCGC00092410

> <ctcr_id>
14235

> <supplier_cmpd_id>
HY-114043

> <smiles>
Cc1cc(nc2ccc(NC(=O)C3CCCCC3)cc12)N4CCOCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114043,NCGC00092410,NCGC00092410}

> <pdid>
PD016112

> <targets>
{Glucosidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    5.1854   -6.0093    0.0000 O   0  0
    5.1799   -7.5101    0.0000 C   0  0
    6.4746   -8.2675    0.0000 C   0  0
    6.4661   -9.7675    0.0000 C   0  0
    5.1629  -10.5101    0.0000 C   0  0
    5.1513  -12.0109    0.0000 N   0  0
    3.8462  -12.7521    0.0000 C   0  0
    3.8346  -14.2520    0.0000 O   0  0
    2.5528  -11.9925    0.0000 C   0  0
    3.8681   -9.7528    0.0000 C   0  0
    3.8766   -8.2528    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.6003    1.4977    0.0000 C   0  0
    2.6044    2.9986    0.0000 C   0  0
    3.9039    3.7478    0.0000 C   0  0
    3.9048    5.2478    0.0000 C   0  0
    2.6063    5.9987    0.0000 C   0  0
    1.3068    5.2495    0.0000 C   0  0
    1.3058    3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 11  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 21  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
30003

> <plate>
HYCPK24639

> <well>
B18

> <supplier_cmpd_name>
ML-109

> <ctcr_id>
14955

> <supplier_cmpd_id>
HY-114116

> <smiles>
COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C(=O)N3Cc5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114116,ML-109,ML-109}

> <pdid>
PD016021

> <targets>
{TSH Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
   15.5472   -6.8397    0.0000 1/2 0  0
   -2.8263  -14.2629    0.0000 C   0  0
   -1.8278  -13.1434    0.0000 O   0  0
   -0.3581  -13.4476    0.0000 C   0  0
    0.1100  -14.8727    0.0000 N   0  0
    1.5783  -15.1798    0.0000 C   0  0
    2.5783  -14.0618    0.0000 C   0  0
    4.0465  -14.3689    0.0000 F   0  0
    2.1102  -12.6368    0.0000 C   0  0
    0.6419  -12.3296    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
    1.1785   -9.7856    0.0000 N   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 F   0  0
   -0.7552   -8.0517    0.0000 N   0  0
    7.8473   -4.9647    0.0000 O   0  0
    7.8473   -6.4647    0.0000 C   0  0
    6.5480   -7.2143    0.0000 O   0  0
    9.1473   -7.2147    0.0000 C   0  0
   10.4472   -6.4647    0.0000 C   0  0
   11.7472   -7.2147    0.0000 C   0  0
   13.0465   -6.4651    0.0000 O   0  0
   11.7472   -8.7147    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 18  1  0
 27 21  1  0
 16 28  1  0
 28 29  1  0
 28 30  2  0
 30 13  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
A    1
1/2
M  END
> <name>
CCI_2022

> <id>
30004

> <plate>
HYCPK24639

> <well>
G7

> <supplier_cmpd_name>
PLX5622 (hemifumarate)

> <ctcr_id>
15011

> <supplier_cmpd_id>
HY-114153A

> <smiles>
['1/2'].COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2.OC(=O)\C=C\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114153A,"PLX5622 (hemifumarate)","PLX5622 (hemifumarate)"}

> <pdid>

> <targets>
{c-Fms}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 F   0  0
    2.5923   -4.5039    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 N   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1835    6.0133    0.0000 N   0  0
   -5.1808    7.5134    0.0000 C   0  0
   -6.4784    8.2658    0.0000 C   0  0
   -7.7788    7.5182    0.0000 C   0  0
   -7.7816    6.0182    0.0000 C   0  0
   -6.4840    5.2658    0.0000 C   0  0
   -9.0787    8.2684    0.0000 N   0  0
  -10.3788    7.5185    0.0000 C   0  0
  -10.3790    6.0185    0.0000 S   0  0
  -11.6787    8.2687    0.0000 N   0  0
  -12.9788    7.5189    0.0000 C   0  0
  -14.2791    8.2667    0.0000 C   0  0
  -15.5770    7.5146    0.0000 C   0  0
  -15.5746    6.0146    0.0000 C   0  0
  -14.2743    5.2667    0.0000 N   0  0
  -12.9765    6.0188    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 15 32  2  0
 32 11  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 34 36  2  0
 36  6  1  0
M  END
> <name>
CCI_2022

> <id>
30005

> <plate>
HYCPK24634

> <well>
M7

> <supplier_cmpd_name>
DO-264

> <ctcr_id>
14217

> <supplier_cmpd_id>
HY-114157

> <smiles>
FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(CC3)NC(=S)Nc4cccnc4)c2Cl)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114157,DO-264,DO-264}

> <pdid>
PD098157

> <targets>
{MAGL}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4971   -0.7566    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  6  1  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
30006

> <plate>
HYCPK24639

> <well>
K15

> <supplier_cmpd_name>
2-D08

> <ctcr_id>
15047

> <supplier_cmpd_id>
HY-114166

> <smiles>
Oc1ccc(C2=CC(=O)c3ccccc3O2)c(O)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114166,2-D08,2-D08}

> <pdid>
PD044048

> <targets>
{E1/E2/E3 Enzyme,TAM Receptor}

> <classes>
{Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    9.0928   -9.7588    0.0000 C   0  0
    9.0919   -8.2588    0.0000 C   0  0
    7.7921   -7.5083    0.0000 N   0  0
    7.7912   -6.0075    0.0000 S   0  0
    9.0900   -5.2571    0.0000 O   0  0
    9.0906   -6.7569    0.0000 O   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 18  1  0
 24 25  1  0
 25 26  1  0
 26 16  1  0
 26 27  2  0
 27 13  1  0
 10 28  1  0
 28 29  2  0
 29  7  1  0
M  END
> <name>
CCI_2022

> <id>
30007

> <plate>
HYCPK24639

> <well>
K9

> <supplier_cmpd_name>
WRG-28

> <ctcr_id>
15052

> <supplier_cmpd_id>
HY-114169

> <smiles>
CCNS(=O)(=O)c1ccc(COc2ccc3N=C4C=CC(=O)C=C4Oc3c2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114169,WRG-28,WRG-28}

> <pdid>
PD126196

> <targets>
{Discoidin Domain Receptor}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
   12.9995   -1.4792    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0  2  0  0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.9027   -2.2457    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
    9.0933    0.7644    0.0000 B   0  0
    7.7919    1.5103    0.0000 O   0  0
   10.3897    1.5189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
30008

> <plate>
HYCPK24634

> <well>
A6

> <supplier_cmpd_name>
ML604440

> <ctcr_id>
14065

> <supplier_cmpd_id>
HY-114170

> <smiles>
CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)c1ccccc1C(F)(F)F)B(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114170,ML604440,ML604440}

> <pdid>
PD156957

> <targets>
{Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
   -2.7876   -2.4300    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 N   0  0
   -1.8348   -6.1949    0.0000 N   0  0
   -0.4810   -5.5489    0.0000 C   0  0
    0.8417   -6.2564    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.1081   -7.6705    0.0000 C   0  0
   -3.4011   -8.3957    0.0000 N   0  0
   -3.0893   -9.8621    0.0000 C   0  0
   -3.9711  -11.0756    0.0000 C   0  0
   -3.3612  -12.4459    0.0000 C   0  0
   -1.8694  -12.6029    0.0000 C   0  0
   -1.2595  -13.9733    0.0000 Cl  0  0
   -0.9876  -11.3895    0.0000 C   0  0
    0.5042  -11.5464    0.0000 Cl  0  0
   -1.5976  -10.0191    0.0000 C   0  0
   -0.9874   -8.6497    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
 27 28  1  0
 28 18  1  0
M  END
> <name>
CCI_2022

> <id>
30009

> <plate>
HYCPK24637

> <well>
L15

> <supplier_cmpd_name>
RU.521

> <ctcr_id>
14737

> <supplier_cmpd_id>
HY-114180

> <smiles>
Cc1nn(c(O)c1C2OC(=O)c3ccccc23)c4nc5ccc(Cl)c(Cl)c5[nH]4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RU320521,HY-114180,RU.521,RU.521}

> <pdid>
PD054663

> <targets>
{Cyclic GMP-AMP Synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.7108   -7.2551    0.0000 O   0  0
    0.7050   -8.3678    0.0000 C   0  0
    1.1662   -9.7952    0.0000 O   0  0
   -0.7624   -8.0525    0.0000 C   0  0  2  0  0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0  2  0  0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 13  2  0
 22 16  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
30010

> <plate>
HYCPK24637

> <well>
D15

> <supplier_cmpd_name>
PF-06928215

> <ctcr_id>
14654

> <supplier_cmpd_id>
HY-114182

> <smiles>
OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2cnn3c(O)cc(nc23)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114182,PF-06928215,PF-06928215}

> <pdid>
PD117592

> <targets>
{Cyclic GMP-AMP Synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4811    5.2598    0.0000 O   0  0
   -5.1777    6.0039    0.0000 C   0  0
   -5.1673    7.5039    0.0000 C   0  0
   -3.8631    8.2449    0.0000 C   0  0
   -2.5693    7.4859    0.0000 C   0  0
   -2.5796    5.9860    0.0000 C   0  0
   -3.8838    5.2450    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  2  0
 23 11  1  0
  9 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30011

> <plate>
HYCPK24644

> <well>
F6

> <supplier_cmpd_name>
GW284543

> <ctcr_id>
15666

> <supplier_cmpd_id>
HY-114189

> <smiles>
COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNC10225170,HY-114189,GW284543,GW284543}

> <pdid>
PD120136

> <targets>
{MEK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    5.2002   -2.9938    0.0000 C   0  0
    6.5017   -3.7394    0.0000 C   0  0
    6.5068   -5.2394    0.0000 C   0  0
    7.8091   -5.9854    0.0000 C   0  0
    9.1106   -6.7310    0.0000 N   0  0
    5.2103   -5.9938    0.0000 N   0  0
    5.2154   -7.4937    0.0000 C   0  0
    3.9087   -5.2482    0.0000 C   0  0
    2.6123   -6.0026    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Cl  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  3  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 14  1  0
 24 25  2  0
M  END
> <name>
CCI_2022

> <id>
30012

> <plate>
HYCPK24634

> <well>
M6

> <supplier_cmpd_name>
Olutasidenib

> <ctcr_id>
14216

> <supplier_cmpd_id>
HY-114226

> <smiles>
C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-2102,HY-114226,Olutasidenib,Olutasidenib}

> <pdid>
PD098094

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    1.4939   -6.4496    0.0000 F   0  0
    0.0885   -5.9252    0.0000 C   0  0
   -0.1600   -4.4459    0.0000 C   0  0
   -1.5653   -3.9214    0.0000 C   0  0
   -1.8110   -2.4408    0.0000 O   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
   -2.7221   -4.8763    0.0000 C   0  0
   -2.4736   -6.3556    0.0000 C   0  0
   -1.0683   -6.8800    0.0000 C   0  0
   -0.8227   -8.3606    0.0000 C   0  0
    0.5817   -8.8875    0.0000 O   0  0
   -1.9815   -9.3144    0.0000 N   0  0
   -1.7359  -10.7949    0.0000 S   0  0
   -0.5773   -9.8423    0.0000 O   0  0
   -0.3315  -11.3218    0.0000 O   0  0
   -2.8948  -11.7487    0.0000 N   0  0
   -2.9998  -13.2087    0.0000 C   0  0
   -4.4927  -13.0638    0.0000 C   0  0
   -4.3478  -11.5708    0.0000 C   0  0
   -4.1282   -4.3517    0.0000 C   0  0
   -4.9992   -3.2282    0.0000 C   0  0
   -5.5214   -4.6344    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15  7  1  0
 11 16  1  0
 16  7  1  0
  4 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
CCI_2022

> <id>
30013

> <plate>
HYCPK24644

> <well>
G13

> <supplier_cmpd_name>
GDC-0276

> <ctcr_id>
15671

> <supplier_cmpd_id>
HY-114237

> <smiles>
Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(cc1C(=O)NS(=O)(=O)N5CCC5)C6CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114237,GDC-0276,GDC-0276}

> <pdid>
PD156963

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   11.3224   -2.5350    0.0000 Cl  0  0
   -6.4533   -2.3896    0.0000 C   0  0
   -5.0137   -2.8112    0.0000 N   0  0
   -3.9292   -1.7749    0.0000 C   0  0
   -4.6579   -4.2692    0.0000 S   0  0
   -6.0976   -3.8484    0.0000 O   0  0
   -5.7424   -5.3055    0.0000 O   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8216   -3.0589    0.0000 N   0  0
    4.4166   -3.9866    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 14  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
30014

> <plate>
HYCPK24640

> <well>
C22

> <supplier_cmpd_name>
PXS-5153A (monohydrochloride)

> <ctcr_id>
15128

> <supplier_cmpd_id>
HY-114286A

> <smiles>
Cl.CN(C)S(=O)(=O)c1cccc(c1)c2c(C)n(C\C(=C\CN)\F)c3cccnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114286A,"PXS-5153A (monohydrochloride)","PXS-5153A (monohydrochloride)"}

> <pdid>
PD126231

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.2156  -10.4976    0.0000 C   0  0
   -5.2187  -11.9984    0.0000 C   0  0
   -6.5195  -12.7469    0.0000 C   0  0
   -7.8172  -11.9947    0.0000 O   0  0
   -6.5226  -14.2478    0.0000 O   0  0
   -7.8227  -14.9959    0.0000 Na  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
30015

> <plate>
HYCPK24634

> <well>
I18

> <supplier_cmpd_name>
Salcaprozate (sodium)

> <ctcr_id>
14157

> <supplier_cmpd_id>
HY-114299

> <smiles>
Oc1ccccc1C(=O)NCCCCCCCC(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SNAC,HY-114299,"Salcaprozate (sodium)","Salcaprozate (sodium)"}

> <pdid>
PD156965

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    0.2974   -5.7184    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0  2  0  0  0
    2.5497   -4.4224    0.0000 C   0  0  2  0  0  0
    4.0497   -4.4250    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7932   -8.3203    0.0000 O   0  0
    4.0451   -7.0250    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
30016

> <plate>
HYCPK24644

> <well>
K21

> <supplier_cmpd_name>
PF-06305591

> <ctcr_id>
15705

> <supplier_cmpd_id>
HY-114301

> <smiles>
C[C@H]([C@H](N)c1nc2cc(ccc2[nH]1)C(C)(C)C)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114301,PF-06305591,PF-06305591}

> <pdid>

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6923    4.0811    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.6838    4.3363    0.0000 N   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -5.0577    5.3937    0.0000 C   0  0
   -5.9394    6.6072    0.0000 N   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -3.9040    1.5956    0.0000 N   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -6.2783    2.6523    0.0000 C   0  0
   -7.7700    2.4955    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15  4  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 12 19  1  0
 19 20  3  0
M  END
> <name>
CCI_2022

> <id>
30017

> <plate>
HYCPK24634

> <well>
K4

> <supplier_cmpd_name>
NQO1 substrate

> <ctcr_id>
14188

> <supplier_cmpd_id>
HY-114315

> <smiles>
Fc1cc2C(=O)c3nc(C#N)c(nc3c2cc1F)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114315,"NQO1 substrate","NQO1 substrate"}

> <pdid>
PD156964

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 F   0  0
    2.5923   -4.5039    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -3.8725   -9.7587    0.0000 C   0  0
   -2.5691  -10.5028    0.0000 C   0  0
   -2.5608  -12.0036    0.0000 C   0  0
   -1.2574  -12.7476    0.0000 C   0  0
   -1.2491  -14.2484    0.0000 C   0  0
   -0.0326  -15.1040    0.0000 N   0  0
   -0.4912  -16.5322    0.0000 N   0  0
   -1.9912  -16.5374    0.0000 C   0  0
   -2.8701  -17.7508    0.0000 N   0  0
   -4.3631  -17.5969    0.0000 C   0  0
   -4.9755  -16.2276    0.0000 O   0  0
   -5.2435  -18.8123    0.0000 C   0  0
   -6.7364  -18.6585    0.0000 C   0  0
   -7.6182  -19.8720    0.0000 C   0  0
   -9.1100  -19.7152    0.0000 C   0  0
   -9.7201  -18.3448    0.0000 C   0  0
   -8.8384  -17.1313    0.0000 C   0  0
   -7.3466  -17.2881    0.0000 N   0  0
   -2.4596  -15.1125    0.0000 Se  0  0
   -2.5843   -7.5034    0.0000 N   0  0
   -2.5895   -6.0034    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 26 37  1  0
 37 23  1  0
 18 38  1  0
 38 39  2  0
 39 15  1  0
 10 40  2  0
 40  6  1  0
M  END
> <name>
CCI_2022

> <id>
30018

> <plate>
HYCPK24634

> <well>
C18

> <supplier_cmpd_name>
Glutaminase-IN-1

> <ctcr_id>
14082

> <supplier_cmpd_id>
HY-114334

> <smiles>
FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccn4)[se]3)nn2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CB839 derivative",HY-114334,Glutaminase-IN-1,Glutaminase-IN-1}

> <pdid>
PD121856

> <targets>
{Glutaminase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 N   0  0
   -9.0793    5.2719    0.0000 C   0  0
   -7.7764    6.0151    0.0000 O   0  0
  -10.3749    6.0295    0.0000 C   0  0
  -11.6766    5.2840    0.0000 C   0  0
  -12.9731    6.0385    0.0000 C   0  0
  -12.9678    7.5385    0.0000 C   0  0
  -14.2643    8.2930    0.0000 C   0  0
  -15.5659    7.5475    0.0000 C   0  0
  -15.5711    6.0476    0.0000 C   0  0
  -14.2747    5.2930    0.0000 C   0  0
  -14.2799    3.7930    0.0000 O   0  0
  -11.6662    8.2840    0.0000 N   0  0
  -10.3698    7.5295    0.0000 C   0  0
   -9.0682    8.2750    0.0000 O   0  0
  -11.6610    9.7847    0.0000 C   0  0
  -12.9562   10.5414    0.0000 C   0  0
  -12.9486   12.0414    0.0000 C   0  0
  -11.6458   12.7848    0.0000 C   0  0
  -10.3506   12.0282    0.0000 C   0  0
  -10.3582   10.5282    0.0000 C   0  0
   -6.4894    3.7590    0.0000 N   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 21 27  1  0
 27 28  1  0
 28 18  1  0
 28 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 14 36  1  0
 36 37  2  0
 37 11  1  0
  9 38  2  0
 38  5  1  0
 38 39  1  0
 39 40  2  0
 40  3  1  0
 40 41  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
30019

> <plate>
HYCPK24639

> <well>
E5

> <supplier_cmpd_name>
ONO-7475

> <ctcr_id>
14989

> <supplier_cmpd_id>
HY-114358

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)C4=CC5=C(CCCC5=O)N(C4=O)c6ccccc6)nc3)c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114358,ONO-7475,ONO-7475}

> <pdid>
PD132029

> <targets>
{TAM Receptor,Trk Receptor}

> <classes>
{Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 N   0  0
    5.2111    5.9837    0.0000 C   0  0
    6.5072    5.2270    0.0000 C   0  0
    7.8114    5.9679    0.0000 C   0  0
    9.1053    5.2089    0.0000 C   0  0
    9.0949    3.7090    0.0000 C   0  0
    7.7907    2.9680    0.0000 C   0  0
    6.4969    3.7269    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8888   -5.2533    0.0000 C   0  0
   -2.5875   -5.9994    0.0000 N   0  0
   -5.1853   -6.0077    0.0000 N   0  0
   12.9052    1.8685    0.0000 O   0  0
   12.9052    0.3685    0.0000 C   0  0
   11.6060   -0.3811    0.0000 O   0  0
   14.2052   -0.3815    0.0000 C   0  0
   15.5045    0.3680    0.0000 F   0  0
   15.5042   -1.1318    0.0000 F   0  0
   14.2052   -1.8815    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18  6  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22  2  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
30020

> <plate>
HYCPK24639

> <well>
C17

> <supplier_cmpd_name>
SRI 31215 (TFA)

> <ctcr_id>
14964

> <supplier_cmpd_id>
HY-114363A

> <smiles>
CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(C1)c4cccc(c4)C(=N)N.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114363A,"SRI 31215 (TFA)","SRI 31215 (TFA)"}

> <pdid>
PD120173

> <targets>
{c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    5.0503   -7.2216    0.0000 C   0  0
    3.6063   -6.8158    0.0000 O   0  0
    3.2346   -5.3617    0.0000 C   0  0
    1.7911   -4.9538    0.0000 C   0  0
    1.4226   -3.4998    0.0000 C   0  0
    2.4975   -2.4536    0.0000 C   0  0
    2.1312   -0.9982    0.0000 C   0  0
    3.1600    0.0000    0.0000 N   0  0
    2.7200    1.4900    0.0000 C   0  0
    4.2100    1.1700    0.0000 C   0  0
    4.6600   -0.2800    0.0000 C   0  0
    3.6100   -1.4000    0.0000 C   0  0
    2.1300   -1.0700    0.0000 N   0  0
    1.6600    0.3700    0.0000 C   0  0
    0.7534   -1.7821    0.0000 C   0  0
   -0.5117   -0.9762    0.0000 C   0  0
   -1.8422   -1.6688    0.0000 C   0  0
   -1.9077   -3.1673    0.0000 C   0  0
   -0.6427   -3.9733    0.0000 C   0  0
    0.6879   -3.2808    0.0000 N   0  0
   -3.2389   -3.8602    0.0000 C   0  0
   -3.3022   -5.3590    0.0000 C   0  0
   -4.6316   -6.0536    0.0000 C   0  0
   -4.6978   -7.5530    0.0000 O   0  0
   -6.0290   -8.2462    0.0000 C   0  0
   -6.0953   -9.7455    0.0000 C   0  0
   -4.8303  -10.5517    0.0000 C   0  0
   -6.1608  -11.2441    0.0000 C   0  0
   -7.4257  -10.4383    0.0000 O   0  0
   -5.8979   -5.2496    0.0000 C   0  0
   -5.8348   -3.7510    0.0000 N   0  0
   -6.9059   -2.7020    0.0000 N   0  0
   -6.2387   -1.3586    0.0000 C   0  0
   -4.7548   -1.5780    0.0000 C   0  0
   -3.7061   -0.5080    0.0000 C   0  0
   -2.6562    0.5633    0.0000 N   0  0
   -4.5054   -3.0563    0.0000 C   0  0
    3.9410   -2.8616    0.0000 C   0  0
    4.3095   -4.3156    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 23 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  3  0
 34 37  2  0
 37 21  1  0
 37 31  1  0
  6 38  1  0
 38 39  2  0
 39  3  1  0
M  END
> <name>
CCI_2022

> <id>
30021

> <plate>
HYCPK24639

> <well>
C5

> <supplier_cmpd_name>
Selpercatinib

> <ctcr_id>
14970

> <supplier_cmpd_id>
HY-114370

> <smiles>
COc1ccc(CN2C3CC2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LOXO-292,HY-114370,Selpercatinib,Selpercatinib}

> <pdid>
PD098096

> <targets>
{RET}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -6.4963   -0.7550    0.0000 N   0  0
   -7.7952   -1.5055    0.0000 C   0  0
   -9.0945   -0.7560    0.0000 C   0  0
   -9.0951    0.7440    0.0000 N   0  0
   -7.7963    1.4945    0.0000 C   0  0
   -6.4970    0.7450    0.0000 C   0  0
  -10.3951    1.4939    0.0000 C   0  0
  -11.6951    0.7455    0.0000 C   0  0
  -12.9932    1.4971    0.0000 C   0  0
  -12.9914    2.9971    0.0000 C   0  0
  -11.6915    3.7455    0.0000 C   0  0
  -10.3934    2.9940    0.0000 C   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -3.9766   -3.8595    0.0000 N   0  0
   -4.4352   -5.2877    0.0000 N   0  0
   -5.9352   -5.2929    0.0000 N   0  0
   -6.4037   -3.8680    0.0000 N   0  0
   -7.8276   -3.4020    0.0000 C   0  0
   -8.9457   -4.4031    0.0000 C   0  0
  -10.3721   -3.9363    0.0000 C   0  0
  -11.4911   -4.9352    0.0000 C   0  0
  -12.9157   -4.4657    0.0000 C   0  0
  -13.2214   -2.9972    0.0000 C   0  0
  -12.1025   -1.9982    0.0000 C   0  0
  -10.6779   -2.4677    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
30022

> <plate>
HYCPK24644

> <well>
E15

> <supplier_cmpd_name>
GT 949

> <ctcr_id>
15653

> <supplier_cmpd_id>
HY-114381

> <smiles>
COc1ccc2NC(=O)C(=Cc2c1)C(N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114381,"GT 949","GT 949"}

> <pdid>
PD086446

> <targets>
{EAAT2}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 11  0  0  1  0            999 V2000
   10.2999    0.3750    0.0000 Cl  0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9010   -0.7502    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 F   0  0
    6.5000    2.2500    0.0000 F   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
30023

> <plate>
HYCPK24643

> <well>
H4

> <supplier_cmpd_name>
NV-5138 (hydrochloride)

> <ctcr_id>
15550

> <supplier_cmpd_id>
HY-114384B

> <smiles>
Cl.CC(C)(C[C@H](N)C(=O)O)C(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114384B,"NV-5138 (hydrochloride)","NV-5138 (hydrochloride)"}

> <pdid>
PD156464

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    7.3221   -3.0635    0.0000 N   0  0
    8.8147   -2.9144    0.0000 C   0  0
    9.6903   -4.1323    0.0000 C   0  0
    9.0732   -5.4995    0.0000 N   0  0
    9.9467   -6.7200    0.0000 C   0  0
    9.3274   -8.0871    0.0000 C   0  0
   10.2004   -9.3068    0.0000 F   0  0
    7.8346   -8.2337    0.0000 F   0  0
    8.7078   -9.4531    0.0000 F   0  0
    7.5807   -5.6488    0.0000 C   0  0
    6.7051   -4.4308    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  7  1  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 29 19  1  0
M  END
> <name>
CCI_2022

> <id>
30024

> <plate>
HYCPK24634

> <well>
O4

> <supplier_cmpd_name>
QM385

> <ctcr_id>
14241

> <supplier_cmpd_id>
HY-114388

> <smiles>
Cc1c(cnn1C2=Nn3cccc3C(=O)N2)C(=O)N4CCN(CC(F)(F)F)CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114388,QM385,QM385}

> <pdid>
PD156975

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -6.5334   -1.6407    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0  2  0  0  0
   -5.3236    0.7390    0.0000 O   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
    1.5007    0.0000    0.0000 C   0  0
    2.2459    1.3019    0.0000 N   0  0
    3.7459    1.3075    0.0000 C   0  0
    4.5007    0.0113    0.0000 C   0  0
    6.0016    0.0138    0.0000 S   0  0
    6.7550   -1.2843    0.0000 C   0  0
    6.0053   -2.5836    0.0000 C   0  0
    6.7557   -3.8824    0.0000 C   0  0
    8.2557   -3.8820    0.0000 C   0  0
    9.0053   -2.5828    0.0000 N   0  0
    8.2550   -1.2840    0.0000 C   0  0
    9.0051    0.0160    0.0000 C   0  0
   10.5051    0.0173    0.0000 F   0  0
    8.2544    1.3146    0.0000 F   0  0
    9.7542    1.3155    0.0000 F   0  0
    3.7556   -1.2905    0.0000 C   0  0
    4.5104   -2.5868    0.0000 O   0  0
    2.2556   -1.2961    0.0000 N   0  0
    1.5104   -2.5980    0.0000 C   0  0
    4.4911    2.6093    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0  2  0  0  0
   -3.4207   -2.6309    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 14 26  1  0
 26 27  2  0
 26 28  1  0
 28 11  1  0
 28 29  1  0
 13 30  1  0
  5 31  1  0
 31  2  1  0
 31 32  1  6
M  END
> <name>
CCI_2022

> <id>
30025

> <plate>
HYCPK24634

> <well>
I12

> <supplier_cmpd_name>
SHP394

> <ctcr_id>
14152

> <supplier_cmpd_id>
HY-114397

> <smiles>
C[C@@H]1OCC2(CCN(CC2)C3=NC(=C(Sc4cccnc4C(F)(F)F)C(=O)N3C)N)[C@@H]1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114397,SHP394,SHP394}

> <pdid>
PD156976

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
   11.1861   -3.9776    0.0000 C   0  0
    9.6938   -4.1290    0.0000 O   0  0
    8.8153   -2.9121    0.0000 C   0  0
    9.4300   -1.5438    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 N   0  0
    6.7071   -4.4325    0.0000 C   0  0
    6.0924   -5.8008    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
  5 22  1  0
 22 23  3  0
M  END
> <name>
CCI_2022

> <id>
30026

> <plate>
HYCPK24634

> <well>
I22

> <supplier_cmpd_name>
CCI-006

> <ctcr_id>
14159

> <supplier_cmpd_id>
HY-114410

> <smiles>
COC(=O)\C(=C\c1oc(cc1)c2ccc(cc2)S(=O)(=O)N)\C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114410,CCI-006,CCI-006}

> <pdid>
PD156979

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0  1  0  0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
    0.0080    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    2.6060    7.5003    0.0000 N   0  0
    2.6060    6.0003    0.0000 C   0  0
    3.9058    5.2499    0.0000 C   0  0
    5.2053    5.9991    0.0000 F   0  0
    3.9053    3.7499    0.0000 F   0  0
    5.2045    4.4993    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29  8  1  0
M  END
> <name>
CCI_2022

> <id>
30027

> <plate>
HYCPK24636

> <well>
I13

> <supplier_cmpd_name>
AWZ1066S

> <ctcr_id>
14542

> <supplier_cmpd_id>
HY-114415

> <smiles>
C[C@H]1COCCN1c2nc(NCc3cccnc3C(F)(F)F)c4cccnc4n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114415,AWZ1066S,AWZ1066S}

> <pdid>
PD120165

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 F   0  0
    2.6108    5.9949    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0983    0.7368    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22  8  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
30028

> <plate>
HYCPK24644

> <well>
B16

> <supplier_cmpd_name>
p38± inhibitor 1

> <ctcr_id>
15632

> <supplier_cmpd_id>
HY-114423

> <smiles>
CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(cc12)C(=O)NCCN(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114423,"p38± inhibitor 1","p38± inhibitor 1"}

> <pdid>

> <targets>
{Autophagy,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.1406    2.0490    0.0000 O   0  0
   -3.6406    2.0490    0.0000 C   0  0
   -4.3906    0.7500    0.0000 C   0  0
   -5.1097   -0.5664    0.0000 F   0  0
   -5.1098    2.0663    0.0000 F   0  0
   -3.6405   -0.5491    0.0000 C   0  0
   -4.1036   -1.9748    0.0000 C   0  0
   -2.8901   -2.8565    0.0000 C   0  0
   -2.8901   -4.3565    0.0000 Cl  0  0
   -1.6766   -1.9748    0.0000 S   0  0
   -2.1405   -0.5490    0.0000 C   0  0
    0.9508   -6.4988    0.0000 C   0  0
   -0.5248   -6.2201    0.0000 N   0  0
   -1.4993   -7.3604    0.0000 C   0  0
   -0.9989   -8.7745    0.0000 C   0  0
    0.4759   -9.0482    0.0000 C   0  0
    1.4504   -7.9079    0.0000 C   0  0
    2.9258   -8.1830    0.0000 C   0  0
    3.4259   -9.5972    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 11  1  0
 24 19  2  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
30029

> <plate>
HYCPK24637

> <well>
N16

> <supplier_cmpd_name>
LY2940094

> <ctcr_id>
14757

> <supplier_cmpd_id>
HY-114452

> <smiles>
Cc1nn(cc1CN2CCC3(CC2)OCC(F)(F)c4cc(Cl)sc34)c5ncccc5CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BTRX-246040,HY-114452,LY2940094,LY2940094}

> <pdid>
PD056889

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 F   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1884    2.6408    0.0000 C   0  0
   -2.3980    3.8950    0.0000 C   0  0
   -3.3718    5.0359    0.0000 S   0  0
   -4.7578    4.4622    0.0000 C   0  0
   -4.6405    2.9668    0.0000 C   0  0
   -6.0367    5.2427    0.0000 C   0  0
   -5.9997    6.7422    0.0000 O   0  0
   -7.3548    4.5250    0.0000 N   0  0
   -8.6359    5.3068    0.0000 C   0  0  1  0  0  0
   -9.9540    4.5891    0.0000 C   0  0
  -11.3734    4.6673    0.0000 C   0  0
  -10.6533    3.3515    0.0000 C   0  0
   -8.6019    6.8073    0.0000 C   0  0
   -9.8832    7.5873    0.0000 F   0  0
   -8.5673    8.3069    0.0000 F   0  0
   -7.2860    7.5273    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16  8  2  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
30030

> <plate>
HYCPK24641

> <well>
B10

> <supplier_cmpd_name>
ULK-101

> <ctcr_id>
15272

> <supplier_cmpd_id>
HY-114490

> <smiles>
Fc1ccc(cc1)c2cnc3c(cnn3c2)c4csc(c4)C(=O)N[C@@H](C5CC5)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114490,ULK-101,ULK-101}

> <pdid>
PD117586

> <targets>
{ULK}

> <classes>
{Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.2568    0.5852    0.0000 C   0  0
   -3.1377    1.5840    0.0000 O   0  0
   -5.6819    1.0556    0.0000 C   0  0
   -5.9901    2.5237    0.0000 C   0  0
   -7.4154    2.9909    0.0000 C   0  0
   -8.5328    1.9901    0.0000 N   0  0
   -8.2247    0.5221    0.0000 C   0  0
   -6.7994    0.0548    0.0000 C   0  0
   -9.9589    2.4576    0.0000 C   0  0
  -10.2693    3.9252    0.0000 C   0  0
  -11.6954    4.3902    0.0000 C   0  0
  -12.8112    3.3876    0.0000 N   0  0
  -12.5008    1.9201    0.0000 C   0  0
  -11.0747    1.4551    0.0000 N   0  0
  -12.0060    5.8585    0.0000 C   0  0
  -12.3164    7.3260    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  3  0
M  END
> <name>
CCI_2022

> <id>
30031

> <plate>
HYCPK24640

> <well>
I4

> <supplier_cmpd_name>
GSK547

> <ctcr_id>
15196

> <supplier_cmpd_id>
HY-114492

> <smiles>
Fc1cc(F)cc(c1)[C@@H]2CC=NN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK'547,HY-114492,GSK547,GSK547}

> <pdid>
PD121834

> <targets>
{RIP kinase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.7863  -11.5746    0.0000 C   0  0
    2.9400  -10.0825    0.0000 C   0  0
    4.3092   -9.4700    0.0000 C   0  0
    1.7245   -9.2021    0.0000 O   0  0
    1.8783   -7.7092    0.0000 C   0  0
    3.2475   -7.0967    0.0000 O   0  0
    0.6628   -6.8288    0.0000 N   0  0
    0.8163   -5.3384    0.0000 C   0  0  1  0  0  0
   -0.2984   -4.3347    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.1153   -4.5884    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8781   -1.4381    0.0000 C   0  0
    4.3396   -0.0100    0.0000 C   0  0
    5.8056    0.3074    0.0000 C   0  0
    6.2639    1.7357    0.0000 C   0  0
    5.2561    2.8467    0.0000 C   0  0
    3.7901    2.5294    0.0000 C   0  0
    3.3318    1.1011    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 10  1  0
 26 21  1  0
 24 27  1  0
 27 28  3  0
M  END
> <name>
CCI_2022

> <id>
30032

> <plate>
HYCPK24634

> <well>
G12

> <supplier_cmpd_name>
LY2452473

> <ctcr_id>
14128

> <supplier_cmpd_id>
HY-114530

> <smiles>
CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc3ccccn3)c4ccc(cc24)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114530,LY2452473,LY2452473}

> <pdid>
PD058553

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
   11.5978   -2.9902    0.0000 O   0  0
   12.8971   -2.2407    0.0000 P   0  0
   14.1964   -2.9902    0.0000 O   0  0
   12.8971   -0.7407    0.0000 O   0  0
   12.8971   -3.7407    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
30033

> <plate>
HYCPK24642

> <well>
J18

> <supplier_cmpd_name>
Benproperine (phosphate)

> <ctcr_id>
16148

> <supplier_cmpd_id>
HY-114657A

> <smiles>
CC(COc1ccccc1Cc2ccccc2)N3CCCCC3.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114657A,"Benproperine (phosphate)","Benproperine (phosphate)"}

> <pdid>

> <targets>
{Arp2/3 Complex}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  7  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
30034

> <plate>
HYCPK24636

> <well>
C5

> <supplier_cmpd_name>
Retro-2 cycl

> <ctcr_id>
14486

> <supplier_cmpd_id>
HY-114698

> <smiles>
Cc1ccc(s1)C2Nc3ccccc3C(=O)N2c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RN 1-001",HY-114698,"Retro-2 cycl","Retro-2 cycl"}

> <pdid>
PD039679

> <targets>
{Arenavirus,Virus Protease}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    4.1718    0.3758    0.0000 N   0  0
    3.1497   -0.7220    0.0000 C   0  0
    3.5898   -2.1560    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0  2  0  0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
30035

> <plate>
HYCPK24634

> <well>
M18

> <supplier_cmpd_name>
Eslicarbazepine

> <ctcr_id>
14209

> <supplier_cmpd_id>
HY-114703

> <smiles>
NC(=O)N1c2ccccc2C[C@H](O)c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BIA 2-194",HY-114703,Eslicarbazepine,Eslicarbazepine}

> <pdid>
PD017222

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 N   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  8 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
30036

> <plate>
HYCPK24634

> <well>
C20

> <supplier_cmpd_name>
Pyridoxal isonicotinoyl hydrazone

> <ctcr_id>
12969

> <supplier_cmpd_id>
HY-114758

> <smiles>
Cc1ncc(CO)c(\C=N\NC(=O)c2ccncc2)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{NSC77674,UNII-G977X9RTC5,UNIIG977X9RTC5,G977X9RTC5,737-86-0,737860,pyridoxal-isonicotinoyl-hydrazone,pyridoxalisonicotinoylhydrazone,"Pyridoxal isonicotinoyl hydrazine",ZINC256094,NSC-77674,"PIH(Pyri
doxal isonicotinoyl hydrazine)","Pyridoxal isonicotinoyl hydrazone, (Z)-","Pyridoxal isonicotinoyl hydrazone, (Z)","UNII-XT2MSO57QW component","UNIIXT2MSO57QW component",T5314,"pyridoxal isonicotinoyl
 hydrazone"}

> <pdid>
PD017035

> <targets>
{iron,Others}

> <classes>
{Others}

> <pubchem_cids>
{135448195}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.8073   -5.7196    0.0000 O   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0551   -4.4171    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13  4  2  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
30037

> <plate>
HYCPK24640

> <well>
A10

> <supplier_cmpd_name>
BT2

> <ctcr_id>
15106

> <supplier_cmpd_id>
HY-114855

> <smiles>
OC(=O)c1sc2cc(Cl)ccc2c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114855,BT2,BT2}

> <pdid>
PD016385

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 Cl  0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  4  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  2  1  0
 19 13  1  0
  9 20  1  0
M  END
> <name>
CCI_2022

> <id>
30038

> <plate>
HYCPK24634

> <well>
G22

> <supplier_cmpd_name>
DDAO

> <ctcr_id>
14137

> <supplier_cmpd_id>
HY-114879

> <smiles>
CC1(C)C2=C(Cl)C(=O)C(=CC2=Nc3ccc(O)cc13)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114879,DDAO,DDAO}

> <pdid>
PD156885

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 N   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -11.7002    3.7179    0.0000 Cl  0  0
  -10.3898    1.4745    0.0000 N   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -9.0794   -0.7689    0.0000 Cl  0  0
   -7.7918    1.4876    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
 11 21  1  0
 21 22  2  0
 22  8  1  0
M  END
> <name>
CCI_2022

> <id>
30039

> <plate>
HYCPK24640

> <well>
G18

> <supplier_cmpd_name>
KEA1-97

> <ctcr_id>
15170

> <supplier_cmpd_id>
HY-114982

> <smiles>
Fc1ccc(cc1)c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114982,KEA1-97,KEA1-97}

> <pdid>
PD156991

> <targets>
{Apoptosis,Caspase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    5.5479   -1.6669    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    2.9081   -6.2294    0.0000 C   0  0
    1.4850   -5.7526    0.0000 C   0  0
    1.0582   -4.3278    0.0000 S   0  0
   -0.4417   -4.3111    0.0000 C   0  0
   -1.3098   -3.0878    0.0000 S   0  0
   -0.9211   -5.7324    0.0000 N   0  0
    0.2824   -6.6276    0.0000 C   0  0
    0.2746   -8.1276    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.1078   -6.9184    0.0000 C   0  0
    7.5995   -7.0762    0.0000 F   0  0
    5.2257   -8.1317    0.0000 F   0  0
    6.7172   -8.2890    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
  5 14  2  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
30040

> <plate>
HYCPK24635

> <well>
D6

> <supplier_cmpd_name>
ADAMTS-5 Inhibitor

> <ctcr_id>
14302

> <supplier_cmpd_id>
HY-114996

> <smiles>
Cn1nc(c(\C=C\2/SC(=S)NC2=O)c1SCc3ccc(Cl)cc3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114996,"ADAMTS-5 Inhibitor","ADAMTS-5 Inhibitor"}

> <pdid>
PD016450

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6375    0.8602    0.0000 N   0  3
   -2.9472    2.3279    0.0000 O   0  0
   -3.7540   -0.1415    0.0000 O   0  5
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0157   -3.6164    0.0000 C   0  0
   -1.8949   -4.8318    0.0000 O   0  0
    0.4764   -3.7706    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  2   6   1   8  -1
M  END
> <name>
CCI_2022

> <id>
30041

> <plate>
HYCPK24636

> <well>
C17

> <supplier_cmpd_name>
Metronidazole acetic acid

> <ctcr_id>
14480

> <supplier_cmpd_id>
HY-115249

> <smiles>
Cc1ncc([N+](=O)[O-])n1CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-115249,"Metronidazole acetic acid","Metronidazole acetic acid"}

> <pdid>
PD156922

> <targets>
{Antibiotic,Bacterial,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    7.7620   -2.6315    0.0000 Cl  0  0
   -2.6496    4.8024    0.0000 F   0  0
   -3.6940    3.7258    0.0000 C   0  0
   -5.1485    4.0925    0.0000 F   0  0
   -4.1040    5.1687    0.0000 F   0  0
   -3.2846    2.2819    0.0000 C   0  0
   -1.8302    1.9148    0.0000 C   0  0
   -1.4232    0.4763    0.0000 C   0  0
   -2.4661   -0.6043    0.0000 C   0  0
   -3.9205   -0.2371    0.0000 N   0  0
   -4.3297    1.2060    0.0000 C   0  0
   -5.7849    1.5733    0.0000 C   0  0
   -7.2393    1.9404    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.4517   -1.4303    0.0000 C   0  0
   -0.4350   -2.6402    0.0000 S   0  0
    1.9573   -1.4303    0.0000 N   0  0
    2.8386   -2.6450    0.0000 C   0  0
    4.3330   -2.6008    0.0000 C   0  0
    5.1203   -3.8776    0.0000 C   0  0
    4.4083   -5.1978    0.0000 C   0  0
    5.1934   -6.4769    0.0000 O   0  0
    4.4791   -7.7968    0.0000 C   0  0
    5.2620   -9.0764    0.0000 C   0  0
    4.5454  -10.3941    0.0000 C   0  0
    3.0459  -10.4324    0.0000 N   0  0
    2.2630   -9.1529    0.0000 C   0  0
    2.9796   -7.8352    0.0000 C   0  0
    2.9089   -5.2412    0.0000 N   0  0
    2.1216   -3.9645    0.0000 C   0  0
    2.4240    0.0000    0.0000 C   0  0
    3.1015    1.3400    0.0000 C   0  0
    4.4565    0.6474    0.0000 C   0  0
    3.7640   -0.6775    0.0000 C   0  0
    1.2045    0.8582    0.0000 C   0  0
    1.2001    2.3582    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  3  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 21 29  1  0
 29 30  2  0
 30 18  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 31  1  0
 31 35  1  0
 35 14  1  0
 35 36  2  0
M  END
> <name>
CCI_2022

> <id>
30042

> <plate>
HYCPK24635

> <well>
H4

> <supplier_cmpd_name>
JNJ-63576253

> <ctcr_id>
14349

> <supplier_cmpd_id>
HY-115282A

> <smiles>
Cl.FC(F)(F)c1cc(cnc1C#N)N2C(=S)N(c3ccc(OC4CCNCC4)nc3)C5(CCC5)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TRC-253,HY-115282A,JNJ-63576253,JNJ-63576253}

> <pdid>
PD156996

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 N   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
30043

> <plate>
HYCPK24642

> <well>
K14

> <supplier_cmpd_name>
UBCS039

> <ctcr_id>
15446

> <supplier_cmpd_id>
HY-115453

> <smiles>
N1C(c2cccnc2)c3cccn3c4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-115453,UBCS039,UBCS039}

> <pdid>
PD120161

> <targets>
{Autophagy,Sirtuin}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 P   0  0
    5.1996   -1.4928    0.0000 O   0  0
    5.1966    0.0070    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    1.2918   -8.2508    0.0000 C   0  0
    1.2927   -9.7508    0.0000 F   0  0
    2.5906   -7.5004    0.0000 F   0  0
    2.5911   -9.0002    0.0000 F   0  0
   -3.9058   -8.2507    0.0000 C   0  0
   -5.2053   -7.5015    0.0000 F   0  0
   -3.9054   -9.7507    0.0000 F   0  0
   -5.2045   -9.0013    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 18 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
30044

> <plate>
HYCPK24635

> <well>
B11

> <supplier_cmpd_name>
AER-271

> <ctcr_id>
14275

> <supplier_cmpd_id>
HY-115460

> <smiles>
OP(=O)(O)Oc1ccc(Cl)cc1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-115460,AER-271,AER-271}

> <pdid>
PD156998

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
    8.8982   -3.4008    0.0000 Br  0  5
    6.3982   -3.4008    0.0000 Br  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  3
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2804    0.0000 O   0  0
  -10.3641   -6.0379    0.0000 C   0  0
  -10.3589   -7.5380    0.0000 C   0  0
  -11.6554   -8.2925    0.0000 C   0  0
  -12.9570   -7.5470    0.0000 C   0  0
  -14.2557   -8.2993    0.0000 C   0  0
  -15.5570   -7.5516    0.0000 N   0  3
  -16.8561   -8.3015    0.0000 C   0  0
  -18.1551   -7.5516    0.0000 C   0  0
  -18.1552   -6.0516    0.0000 C   0  0
  -16.8562   -5.3015    0.0000 C   0  0
  -15.5571   -6.0515    0.0000 C   0  0
  -19.4534   -5.2985    0.0000 N   0  0
  -19.4513   -3.7985    0.0000 C   0  0
  -20.7537   -6.0463    0.0000 C   0  0
  -12.9622   -6.0470    0.0000 C   0  0
  -11.6658   -5.2925    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 22 33  1  0
 33 34  2  0
 34 19  1  0
 14 35  1  0
 35 36  2  0
 36 11  1  0
  9 37  1  0
 37 38  2  0
 38  6  1  0
M  CHG  4   1  -1   2  -1   9   1  24   1
M  END
> <name>
CCI_2022

> <id>
30045

> <plate>
HYCPK24644

> <well>
G21

> <supplier_cmpd_name>
EB-3D

> <ctcr_id>
15673

> <supplier_cmpd_id>
HY-115463

> <smiles>
[Br-].[Br-].CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(cc4)N(C)C)cc3)cc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-115463,EB-3D,EB-3D}

> <pdid>
PD127546

> <targets>
{AMPK,Apoptosis}

> <classes>
{Apoptosis,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    9.2885  -16.1230    0.0000 C   0  0
    8.5412  -14.8224    0.0000 N   0  0
    9.2939  -13.5249    0.0000 C   0  0
    8.5466  -12.2243    0.0000 C   0  0
    7.0466  -12.2211    0.0000 N   0  0
    6.2939  -13.5187    0.0000 C   0  0
    7.0412  -14.8193    0.0000 C   0  0
    6.2962  -10.9213    0.0000 C   0  0
    7.0467   -9.6226    0.0000 O   0  0
    4.7954  -10.9203    0.0000 C   0  0
    5.5447  -12.2198    0.0000 C   0  0
    4.0449  -12.2191    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0452   -7.0225    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 22  1  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
30046

> <plate>
HYCPK24639

> <well>
E6

> <supplier_cmpd_name>
CLK-IN-T3

> <ctcr_id>
14990

> <supplier_cmpd_id>
HY-115470

> <smiles>
CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-115470,CLK-IN-T3,CLK-IN-T3}

> <pdid>
PD098222

> <targets>
{CDK,DYRK}

> <classes>
{Cell Cycle/DNA Damage,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    0.0813    7.7478    0.0000 C   0  0
    0.0850    6.2479    0.0000 O   0  0
    1.3862    5.4999    0.0000 C   0  0
    1.3899    3.9990    0.0000 C   0  0
    2.6911    3.2511    0.0000 C   0  0
    3.9885    4.0039    0.0000 O   0  0
    2.6977    1.7535    0.0000 N   0  0
    3.8345    1.0791    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0  2  0  0  0
    2.1581   -1.7535    0.0000 C   0  0
    0.6359   -0.7900    0.0000 C   0  0  2  0  0  0
    1.2718    0.5973    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -1.9608    3.4697    0.0000 N   0  0
   -3.3673    3.9934    0.0000 C   0  0
   -4.5232    3.0374    0.0000 O   0  0
   -3.6179    5.4732    0.0000 C   0  0
   -5.0229    5.9986    0.0000 C   0  0
   -5.2704    7.4781    0.0000 C   0  0
   -4.1129    8.4321    0.0000 C   0  0
   -2.7079    7.9068    0.0000 C   0  0
   -2.4605    6.4273    0.0000 C   0  0
   -4.3605    9.9123    0.0000 C   0  0
   -5.7647   10.4401    0.0000 C   0  0
   -6.0098   11.9199    0.0000 C   0  0
   -4.8508   12.8721    0.0000 C   0  0
   -3.4467   12.3445    0.0000 C   0  0
   -3.2016   10.8647    0.0000 C   0  0
    0.0578    1.2718    0.0000 C   0  0
    0.9343    2.4890    0.0000 O   0  0
    0.8286    0.3661    0.0000 N   0  0
    2.7362   -0.4625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 16 32  1  0
 32 33  2  0
 32 34  1  0
 34 13  1  0
 34 35  1  0
 35  9  1  0
M  END
> <name>
CCI_2022

> <id>
30047

> <plate>
HYCPK24635

> <well>
L21

> <supplier_cmpd_name>
Jarin-1

> <ctcr_id>
14400

> <supplier_cmpd_id>
HY-115521

> <smiles>
COCCC(=O)N1C[C@@H]2C[C@H](C1)C3=CC=C(NC(=O)c4ccc(cc4)c5ccccc5)C(=O)N3C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-115521,Jarin-1,Jarin-1}

> <pdid>
PD127541

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -6.4458   -1.8433    0.0000 C   0  0
   -7.1563   -0.5279    0.0000 C   0  0
   -8.6557   -0.4862    0.0000 C   0  0
   -9.4415   -1.7638    0.0000 C   0  0
   -8.7279   -3.0832    0.0000 C   0  0
   -9.5138   -4.3609    0.0000 I   0  0
   -7.2285   -3.1250    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
30048

> <plate>
HYCPK24641

> <well>
P3

> <supplier_cmpd_name>
P62-mediated mitophagy inducer

> <ctcr_id>
15356

> <supplier_cmpd_id>
HY-115576

> <smiles>
[O-][N+](=O)c1cccc(c1)c2cn(nn2)c3cccc(I)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PMI,HY-115576,"P62-mediated mitophagy inducer","P62-mediated mitophagy inducer"}

> <pdid>
PD120830

> <targets>
{Mitophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -6.8548   -0.5969    0.0000 N   0  0
   -7.5554    1.9869    0.0000 N   0  0
   -6.8054    3.2859    0.0000 N   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -4.2175    3.9711    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
30049

> <plate>
HYCPK24642

> <well>
M10

> <supplier_cmpd_name>
ILK-IN-3

> <ctcr_id>
1970

> <supplier_cmpd_id>
HY-115677

> <smiles>
COc1ccc(cc1)N=Nc2c(N)[nH]nc2N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6975-75-3,6975753,MLS000737992,QLT0267,ILK-IN-3,ILKIN3,NSC-21678,NSC21678,"4-((4-methoxyphenyl)hydrazono)-4h-pyrazole-3,5-diamine","4((4methoxyphenyl)hydrazono)4hpyrazole3,5diamine",866409-68-9,86640
9689,"4-(4-Methoxy-phenylazo)-1H-pyrazole-3,5-diamine","4(4Methoxyphenylazo)1Hpyrazole3,5diamine",99285-51-5,99285515,"4-((4-Methoxyphenyl)diazenyl)-1H-pyrazole-3,5-diamine","4((4Methoxyphenyl)diazeny
l)1Hpyrazole3,5diamine",4-((4-,4((4,"NSC 21678"}

> <pdid>
PD150860

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
{228619}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -6.5334   -1.6407    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0  2  0  0  0
   -5.3236    0.7390    0.0000 O   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
    1.5007    0.0000    0.0000 C   0  0
    2.2459    1.3019    0.0000 N   0  0
    3.7459    1.3075    0.0000 C   0  0
    4.4911    2.6093    0.0000 C   0  0
    4.5007    0.0113    0.0000 C   0  0
    3.7556   -1.2905    0.0000 N   0  0
    2.2556   -1.2961    0.0000 C   0  0
    1.5127   -2.6002    0.0000 C   0  0
    2.2694   -3.8954    0.0000 O   0  0
    6.0015    0.0169    0.0000 C   0  0
    6.7544   -1.2806    0.0000 C   0  0
    8.2544   -1.2774    0.0000 C   0  0
    9.0016    0.0233    0.0000 C   0  0
    8.2488    1.3207    0.0000 C   0  0
    8.9960    2.6213    0.0000 Cl  0  0
    6.7488    1.3175    0.0000 C   0  0
    5.9961    2.6149    0.0000 Cl  0  0
   -3.8909   -1.2065    0.0000 C   0  0  2  0  0  0
   -3.4207   -2.6309    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
 26 27  1  0
  5 28  1  0
 28  2  1  0
 28 29  1  6
M  END
> <name>
CCI_2022

> <id>
30050

> <plate>
HYCPK24634

> <well>
O12

> <supplier_cmpd_name>
RMC-4550

> <ctcr_id>
14230

> <supplier_cmpd_id>
HY-116009

> <smiles>
C[C@@H]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[C@@H]1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116009,RMC-4550,RMC-4550}

> <pdid>
PD102203

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  END
> <name>
CCI_2022

> <id>
30051

> <plate>
HYCPK24642

> <well>
H13

> <supplier_cmpd_name>
Trimethylamine N-oxide

> <ctcr_id>
15414

> <supplier_cmpd_id>
HY-116084

> <smiles>
CN(=O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116084,"Trimethylamine N-oxide","Trimethylamine N-oxide"}

> <pdid>

> <targets>
{Endogenous Metabolite,NOD-like Receptor (NLR),Reactive Oxygen Species,TGF-beta/Smad}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  5
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 N   0  3
   -2.5981    1.5000    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 11  1  0
M  CHG  4   1  -1   2   1   9   1  10  -1
M  END
> <name>
CCI_2022

> <id>
30052

> <plate>
HYCPK24635

> <well>
H20

> <supplier_cmpd_name>
Conoidin A

> <ctcr_id>
14346

> <supplier_cmpd_id>
HY-116090

> <smiles>
[O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116090,"Conoidin A","Conoidin A"}

> <pdid>
PD018534

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
30053

> <plate>
HYCPK24636

> <well>
K8

> <supplier_cmpd_name>
Picaridin

> <ctcr_id>
14568

> <supplier_cmpd_id>
HY-116144

> <smiles>
CCC(C)OC(=O)N1CCCCC1CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lcaridin,HY-116144,Picaridin,Picaridin}

> <pdid>
PD018355

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8756   -9.7579    0.0000 O   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 10  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
30054

> <plate>
HYCPK24639

> <well>
D4

> <supplier_cmpd_name>
Ceranib-2

> <ctcr_id>
8244

> <supplier_cmpd_id>
HY-116147

> <smiles>
Oc1ccc(\C=C\C(=O)c2c(O)nc3ccccc3c2c4ccccc4)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ERANIB,Ceranib-2,Ceranib2,11092,ceranib-2}

> <pdid>

> <targets>
{Apoptosis,LPL Receptor}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{122388991}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -9.0740   -3.7810    0.0000 C   0  0
   -9.0636   -5.2810    0.0000 C   0  0
   -7.7594   -6.0220    0.0000 C   0  0
   -6.4656   -5.2630    0.0000 C   0  0
   -6.4760   -3.7631    0.0000 C   0  0
   -7.7491   -7.5227    0.0000 C   0  0
   -8.9552   -8.3929    0.0000 N   0  0
   -8.4796   -9.8154    0.0000 C   0  0
   -6.9796   -9.8027    0.0000 C   0  0
   -6.5283   -8.3722    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 13 26  1  0
 26 27  1  0
 27 10  1  0
M  END
> <name>
CCI_2022

> <id>
30055

> <plate>
HYCPK24635

> <well>
O10

> <supplier_cmpd_name>
BIBB 515

> <ctcr_id>
14430

> <supplier_cmpd_id>
HY-116175

> <smiles>
Clc1ccc(cc1)C(=O)N2CCC(=Cc3ccc(cc3)C4=NCCO4)CC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116175,"BIBB 515","BIBB 515"}

> <pdid>
PD020185

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  2  0
 14  2  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
M  END
> <name>
CCI_2022

> <id>
30056

> <plate>
HYCPK24635

> <well>
J13

> <supplier_cmpd_name>
Cyprodinil

> <ctcr_id>
14371

> <supplier_cmpd_id>
HY-116214

> <smiles>
Cc1cc(nc(Nc2ccccc2)n1)C3CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116214,Cyprodinil,Cyprodinil}

> <pdid>
PD078803

> <targets>
{Androgen Receptor,Fungal}

> <classes>
{Anti-infection,Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
 10  6  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 10  1  0
M  END
> <name>
CCI_2022

> <id>
30057

> <plate>
HYCPK24642

> <well>
I12

> <supplier_cmpd_name>
5-Fluoro-2'-deoxycytidine

> <ctcr_id>
15425

> <supplier_cmpd_id>
HY-116217

> <smiles>
NC1=NC(=O)N(C=C1F)[C@H]2C[C@H](O)[C@@H](CO)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116217,5-Fluoro-2'-deoxycytidine,5-Fluoro-2'-deoxycytidine}

> <pdid>
PD058096

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 F   0  0
    2.5923   -4.5039    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
  -14.2982    3.7345    0.0000 C   0  0
  -15.5973    4.4844    0.0000 N   0  0
   -7.8029    2.9894    0.0000 C   0  0
   -9.1023    3.7390    0.0000 C   0  0
   -9.1028    5.2390    0.0000 C   0  0
   -7.8041    5.9895    0.0000 C   0  0
   -6.5048    5.2400    0.0000 C   0  0
   -6.5042    3.7400    0.0000 C   0  0
   -5.2053    5.9909    0.0000 C   0  0
   -5.2049    7.4909    0.0000 F   0  0
   -3.9062    5.2410    0.0000 F   0  0
   -3.9062    6.7408    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  3  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  9 35  1  0
 35 36  2  0
 36  6  1  0
M  END
> <name>
CCI_2022

> <id>
30058

> <plate>
HYCPK24644

> <well>
K14

> <supplier_cmpd_name>
Metaflumizone

> <ctcr_id>
15700

> <supplier_cmpd_id>
HY-116448

> <smiles>
FC(F)(F)Oc1ccc(NC(=O)N\N=C(\Cc2ccc(cc2)C#N)/c3cccc(c3)C(F)(F)F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BAS-320I,HY-116448,Metaflumizone,Metaflumizone}

> <pdid>
PD117583

> <targets>
{Parasite,Sodium Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    4.4299   -8.5090    0.0000 Br  0  0
    4.8578   -7.0713    0.0000 C   0  0
    3.9463   -5.8801    0.0000 C   0  0
    4.8092   -4.6676    0.0000 N   0  0
    6.2352   -5.0730    0.0000 C   0  0
    7.4208   -4.1541    0.0000 Br  0  0
    6.2725   -6.5725    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
30059

> <plate>
HYCPK24635

> <well>
J12

> <supplier_cmpd_name>
VPC-14449

> <ctcr_id>
14370

> <supplier_cmpd_id>
HY-116501

> <smiles>
Brc1cn(c(Br)n1)c2csc(n2)N3CCOCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116501,VPC-14449,VPC-14449}

> <pdid>
PD157010

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0  2  0  0  0
   -0.2015    3.2154    0.0000 O   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -2.3283    4.8346    0.0000 O   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -3.3792    2.0281    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  2  0  0  0
   -3.1510   -0.7161    0.0000 O   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -5.6334    0.0548    0.0000 O   0  0
   -3.8739    1.3406    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
   -2.2273   -1.8174    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
    1.1994   -2.9857    0.0000 C   0  0
   -0.0176   -3.8625    0.0000 C   0  0
   -1.2276   -2.9759    0.0000 C   0  0
   -2.6575   -3.4290    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
 10  8  1  6
 10  4  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  6
 16 18  1  0
 18  2  1  0
 18 19  1  6
 19 20  2  3
 20 21  1  0
 21 16  1  0
 21 22  2  0
M  END
> <name>
CCI_2022

> <id>
30060

> <plate>
HYCPK24643

> <well>
C13

> <supplier_cmpd_name>
Bigelovin

> <ctcr_id>
15519

> <supplier_cmpd_id>
HY-116506

> <smiles>
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)C)[C@@]3(C)[C@H]1C=CC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116506,Bigelovin,Bigelovin}

> <pdid>
PD158600

> <targets>
{Apoptosis,Autophagy,RAR/RXR,Reactive Oxygen Species}

> <classes>
{Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
   10.1459   -0.2350    0.0000 C   0  0
    8.7911   -0.8788    0.0000 C   0  0
    7.4739   -0.1612    0.0000 C   0  0
    6.4097   -1.1934    0.0000 C   0  0
    7.0282   -2.5470    0.0000 S   0  0
    8.5156   -2.3533    0.0000 C   0  0
    9.5431   -3.4437    0.0000 C   0  0
   11.0028   -3.0982    0.0000 O   0  0
    9.1127   -4.8815    0.0000 N   0  0
   10.1420   -5.9738    0.0000 C   0  0
    9.7116   -7.4116    0.0000 C   0  0
    8.2520   -7.7571    0.0000 O   0  0
   10.7409   -8.5039    0.0000 N   0  0
   10.3105   -9.9417    0.0000 C   0  0
   11.3398  -11.0339    0.0000 C   0  0
   10.9097  -12.4709    0.0000 F   0  0
   12.7995  -10.6884    0.0000 F   0  0
   12.3691  -12.1251    0.0000 F   0  0
    4.9175   -1.0340    0.0000 C   0  0
    4.1696    0.2662    0.0000 N   0  0
    2.7019   -0.0432    0.0000 O   0  0
    2.5978   -1.5030    0.0000 C   0  0  1  0  0  0
    3.9119   -2.1471    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5955   -3.0038    0.0000 C   0  0
    3.8930   -3.7566    0.0000 F   0  0
    2.5926   -4.5038    0.0000 F   0  0
    1.2951   -3.7514    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 24  1  0
 22 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
CCI_2022

> <id>
30061

> <plate>
HYCPK24641

> <well>
E12

> <supplier_cmpd_name>
Lotilaner

> <ctcr_id>
15288

> <supplier_cmpd_id>
HY-116564

> <smiles>
Cc1cc(sc1C(=O)NCC(=O)NCC(F)(F)F)C2=NO[C@@](C2)(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116564,Lotilaner,Lotilaner}

> <pdid>
PD054634

> <targets>
{GABA Receptor,Parasite}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5231    4.9024    0.0000 Cl  0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 O   0  0
    6.2966   -4.8284    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
  5 14  1  0
 14  2  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
30062

> <plate>
HYCPK24637

> <well>
A6

> <supplier_cmpd_name>
CB1 antagonist 2

> <ctcr_id>
14632

> <supplier_cmpd_id>
HY-116649

> <smiles>
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AM4113,HY-116649,"CB1 antagonist 2","CB1 antagonist 2"}

> <pdid>
PD043999

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2804    0.0000 C   0  0
  -10.3623   -6.0394    0.0000 C   0  0
  -10.3519   -7.5394    0.0000 C   0  0
   -9.0477   -8.2804    0.0000 C   0  0
   -9.0373   -9.7803    0.0000 Br  0  0
   -7.7539   -7.5214    0.0000 C   0  0
   -7.7643   -6.0214    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
M  END
> <name>
CCI_2022

> <id>
30063

> <plate>
HYCPK24639

> <well>
D6

> <supplier_cmpd_name>
ML401

> <ctcr_id>
14984

> <supplier_cmpd_id>
HY-116814

> <smiles>
Clc1ccc(CN2CCN(CC2)C(=O)\C=C\c3ccc(Br)cc3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116814,ML401,ML401}

> <pdid>
PD015799

> <targets>
{EBI2/GPR183}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5627   -4.4996    0.0000 C   0  0
   -3.8791   -2.2197    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    2.7506   -0.4572    0.0000 C   0  0
    3.7427   -1.5823    0.0000 C   0  0
    5.2130   -1.2857    0.0000 C   0  0
    5.6914    0.1360    0.0000 C   0  0
    4.6993    1.2611    0.0000 C   0  0
    3.2289    0.9645    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 10  1  0
  3 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
30064

> <plate>
HYCPK24643

> <well>
H16

> <supplier_cmpd_name>
BRD0705

> <ctcr_id>
15548

> <supplier_cmpd_id>
HY-116830

> <smiles>
CC[C@@]1(C2=CNNC2=NC3=C1C(=O)CC(C)(C)C3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116830,BRD0705,BRD0705}

> <pdid>
PD127537

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.7124    4.0029    0.0000 N   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -3.7126    6.7423    0.0000 C   0  0
   -2.8309    7.9559    0.0000 C   0  0
   -1.3391    7.7991    0.0000 C   0  0
   -0.7290    6.4288    0.0000 C   0  0
   -1.6105    5.2165    0.0000 C   0  0
   -3.4413    9.3269    0.0000 C   0  0
   -4.0514   10.6972    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8791    2.2804    0.0000 C   0  0
   -2.5628    0.0004    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6036   -5.9971    0.0000 S   0  0
    2.6069   -7.4971    0.0000 O   0  0
    3.9012   -5.2447    0.0000 O   0  0
    3.9041   -6.7445    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 13 17  1  0
 17 18  3  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22  5  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
30065

> <plate>
HYCPK24638

> <well>
K14

> <supplier_cmpd_name>
SRPKIN-1

> <ctcr_id>
14873

> <supplier_cmpd_id>
HY-116856

> <smiles>
CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1c5cccc(c5)S(=O)(=O)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116856,SRPKIN-1,SRPKIN-1}

> <pdid>
PD054633

> <targets>
{SRPK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 N   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  CHG  2  13   1  15  -1
M  END
> <name>
CCI_2022

> <id>
30066

> <plate>
HYCPK24636

> <well>
K15

> <supplier_cmpd_name>
MAC13772

> <ctcr_id>
14563

> <supplier_cmpd_id>
HY-116872

> <smiles>
NNC(=O)CSc1ccccc1[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116872,MAC13772,MAC13772}

> <pdid>
PD126176

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    3.8926    3.7566    0.0000 O   0  0
    1.2948    3.7517    0.0000 O   0  0
    2.5922    4.5039    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 N   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -0.0934   -6.1100    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
M  END
> <name>
CCI_2022

> <id>
30067

> <plate>
HYCPK24637

> <well>
E16

> <supplier_cmpd_name>
Dabuzalgron

> <ctcr_id>
14664

> <supplier_cmpd_id>
HY-117071

> <smiles>
Cc1c(NS(=O)(=O)C)c(Cl)ccc1OCC2=NCCN2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ro 115-1240",HY-117071,Dabuzalgron,Dabuzalgron}

> <pdid>
PD049536

> <targets>
{Adrenergic Receptor,Apoptosis}

> <classes>
{Apoptosis,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    7.4155   -4.6562    0.0000 C   0  0
    6.8054   -3.2859    0.0000 C   0  0
    7.5554   -1.9869    0.0000 O   0  0
    6.5517   -0.8722    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
30068

> <plate>
HYCPK24640

> <well>
O20

> <supplier_cmpd_name>
UTL-5g

> <ctcr_id>
15247

> <supplier_cmpd_id>
HY-117082

> <smiles>
Cc1onc(c1)C(=O)Nc2ccc(Cl)cc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GBL-5g,HY-117082,UTL-5g,UTL-5g}

> <pdid>
PD156549

> <targets>
{TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -2.6030    2.9986    0.0000 C   0  0
   -2.6056    4.4986    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  9 16  1  0
 16 17  3  0
M  END
> <name>
CCI_2022

> <id>
30069

> <plate>
HYCPK24637

> <well>
P9

> <supplier_cmpd_name>
ANI-7

> <ctcr_id>
14790

> <supplier_cmpd_id>
HY-117102

> <smiles>
Clc1ccc(cc1Cl)\C(=C\c2ccc[nH]2)\C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117102,ANI-7,ANI-7}

> <pdid>
PD127536

> <targets>
{Aryl Hydrocarbon Receptor,Checkpoint Kinase (Chk)}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -2.5930   -4.5047    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 C   0  0
   -3.8888   -6.7574    0.0000 C   0  0
   -3.8866   -8.2574    0.0000 C   0  0
   -2.5865   -9.0056    0.0000 C   0  0
   -1.2886   -8.2537    0.0000 C   0  0
   -1.2907   -6.7537    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
30070

> <plate>
HYCPK24639

> <well>
D8

> <supplier_cmpd_name>
MLS000532223

> <ctcr_id>
14985

> <supplier_cmpd_id>
HY-117149

> <smiles>
[O-][N+](=O)c1cccc(c1)C(=O)C#Cc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117149,MLS000532223,MLS000532223}

> <pdid>
PD144405

> <targets>
{Ras}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    7.7985   -1.4844    0.0000 C   0  0
    6.4969   -0.7388    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 12  8  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
30071

> <plate>
HYCPK24645

> <well>
O8

> <supplier_cmpd_name>
PKI-166

> <ctcr_id>
15857

> <supplier_cmpd_id>
HY-117155

> <smiles>
C[C@@H](Nc1ncnc2[nH]c(cc12)c3ccc(O)cc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117155,PKI-166,PKI-166}

> <pdid>
PD039653

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <name>
CCI_2022

> <id>
30072

> <plate>
HYCPK24643

> <well>
E13

> <supplier_cmpd_name>
Diallyl Trisulfide

> <ctcr_id>
15525

> <supplier_cmpd_id>
HY-117235

> <smiles>
C=CCSSSCC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117235,"Diallyl Trisulfide","Diallyl Trisulfide"}

> <pdid>
PD000652

> <targets>
{Apoptosis,Fungal,Reactive Oxygen Species}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    2.6016   -2.9971    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 O   0  0
    2.6109   -7.4988    0.0000 C   0  0
   -1.2938   -3.7562    0.0000 C   0  0
   -2.5954   -3.0107    0.0000 O   0  0
   -1.2891   -5.2570    0.0000 C   0  0
   -2.5852   -6.0119    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
30073

> <plate>
HYCPK24635

> <well>
B3

> <supplier_cmpd_name>
(S)-Metolachor

> <ctcr_id>
14280

> <supplier_cmpd_id>
HY-117279

> <smiles>
CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117279,(S)-Metolachor,(S)-Metolachor}

> <pdid>
PD102190

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 D   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 D   0  0
    6.5005   -2.2411    0.0000 D   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.6212    1.4476    0.0000 C   0  0
   -5.8711    2.7466    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0105   -6.0017    0.0000 O   0  0
    1.2901   -5.2544    0.0000 C   0  0
   -2.6160   -7.4957    0.0000 C   0  0
   -3.8311   -8.3532    0.0000 N   0  0
   -3.3702   -9.7807    0.0000 C   0  0
   -1.8702   -9.7835    0.0000 N   0  0
   -0.9908  -10.9987    0.0000 C   0  0
   -1.4041   -8.3578    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 11 18  1  0
 18 19  2  0
 19  8  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 29  2  0
M  END
> <name>
CCI_2022

> <id>
30074

> <plate>
HYCPK24645

> <well>
O4

> <supplier_cmpd_name>
Deucravacitinib

> <ctcr_id>
15853

> <supplier_cmpd_id>
HY-117287

> <smiles>
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncn(C)n4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BMS-986165,HY-117287,Deucravacitinib,Deucravacitinib}

> <pdid>

> <targets>
{IFNAR,Interleukin Related,JAK}

> <classes>
{Epigenetics,Immunology/Inflammation,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 61  0  0  1  0            999 V2000
   14.4006   -3.7007    0.0000 Cl  0  0
   11.9002  -11.1508    0.0000 O   0  0
   11.0128   -9.9414    0.0000 C   0  0
   11.6164   -8.5682    0.0000 C   0  0
   10.7290   -7.3589    0.0000 C   0  0
    9.2379   -7.5227    0.0000 C   0  0
    8.6343   -8.8960    0.0000 C   0  0
    9.5218  -10.1053    0.0000 C   0  0
    8.3475   -6.3145    0.0000 N   0  0
    6.8559   -6.4805    0.0000 C   0  0
    6.2547   -7.8548    0.0000 O   0  0
    5.9671   -5.2744    0.0000 C   0  0
    6.4236   -3.8456    0.0000 C   0  0
    5.2060   -2.9917    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.6028    1.7704    0.0000 O   0  0
    6.9879    3.1386    0.0000 C   0  0
    5.4967    2.9766    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 O   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
    3.9974   -3.8572    0.0000 N   0  0
    2.5287   -3.5525    0.0000 C   0  0
    1.5304   -4.6721    0.0000 C   0  0
    2.0010   -6.0964    0.0000 C   0  0
    3.4697   -6.4011    0.0000 C   0  0
    4.4679   -5.2815    0.0000 C   0  0
    8.9491   -4.9396    0.0000 C   0  0
    8.0613   -3.7304    0.0000 C   0  0
    8.6644   -2.3570    0.0000 C   0  0
   10.1554   -2.1926    0.0000 C   0  0
   11.0432   -3.4017    0.0000 C   0  0
   10.4401   -4.7751    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  1  0
 35 26  1  0
 35 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 14 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 12  2  0
 48 43  1  0
  9 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
M  END
> <name>
CCI_2022

> <id>
30075

> <plate>
HYCPK24640

> <well>
C9

> <supplier_cmpd_name>
S55746 (hydrochloride)

> <ctcr_id>
15133

> <supplier_cmpd_id>
HY-117288A

> <smiles>
Cl.Oc1ccc(cc1)N(C(=O)c2cc(c3cc4OCOc4cc3C(=O)N5Cc6ccccc6C[C@H]5CN7CCOCC7)n8CCCCc28)c9ccccc9

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BCL201 (hydrochloride)",HY-117288A,"S55746 (hydrochloride)","S55746 (hydrochloride)"}

> <pdid>
PD098283

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 F   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    1.2918   -8.2508    0.0000 C   0  0
    1.2927   -9.7508    0.0000 F   0  0
    2.5906   -7.5004    0.0000 F   0  0
    2.5911   -9.0002    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
CCI_2022

> <id>
30076

> <plate>
HYCPK24638

> <well>
G18

> <supplier_cmpd_name>
USP25/28 inhibitor AZ1

> <ctcr_id>
14844

> <supplier_cmpd_id>
HY-117370

> <smiles>
OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZ1,HY-117370,"USP25/28 inhibitor AZ1","USP25/28 inhibitor AZ1"}

> <pdid>
PD126173

> <targets>
{Deubiquitinase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 40  0  0  0  0            999 V2000
   13.9920   -0.7642    0.0000 Cl  0  0
   11.4920   -0.7642    0.0000 Cl  0  0
    8.9920   -0.7642    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5942    6.0070    0.0000 C   0  0
    2.5943    7.5071    0.0000 C   0  0
    3.8933    8.2571    0.0000 C   0  0
    5.1924    7.5071    0.0000 N   0  0
    6.4914    8.2572    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8934    5.2571    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 C   0  0
   -1.8609   -9.7860    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -4.0380    5.2310    0.0000 O   0  0
   -5.5058    5.5405    0.0000 C   0  0
   -6.1180    6.9099    0.0000 C   0  0
   -6.2537    4.2403    0.0000 C   0  0
   -5.2482    3.1272    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 34  2  0
M  END
> <name>
CCI_2022

> <id>
30077

> <plate>
HYCPK24642

> <well>
I22

> <supplier_cmpd_name>
CM-579 trihydrochloride

> <ctcr_id>
15429

> <supplier_cmpd_id>
HY-117421A

> <smiles>
Cl.Cl.Cl.COc1cc2c(NCC3CCN(C)CC3)cc(nc2cc1OCCCN4CCCC4)c5oc(C)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117421A,"CM-579 trihydrochloride","CM-579 trihydrochloride"}

> <pdid>
PD102178

> <targets>
{DNA Methyltransferase,Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0099    0.0000 C   0  0
   -6.4811   -3.7652    0.0000 F   0  0
   -3.8833   -3.7550    0.0000 F   0  0
   -5.1792   -4.5099    0.0000 F   0  0
   -7.7994    1.4823    0.0000 C   0  0
   -7.8071    2.9823    0.0000 C   0  0
   -9.1099    3.7257    0.0000 C   0  0
  -10.4052    2.9692    0.0000 C   0  0
  -10.3976    1.4692    0.0000 C   0  0
  -11.6928    0.7127    0.0000 Cl  0  0
   -9.0948    0.7258    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
  8 27  1  0
 27 28  2  0
 28  5  1  0
M  END
> <name>
CCI_2022

> <id>
30078

> <plate>
HYCPK24634

> <well>
M20

> <supplier_cmpd_name>
BPN14770

> <ctcr_id>
14211

> <supplier_cmpd_id>
HY-117571

> <smiles>
OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPN14770,HY-117571,Zatolmilast,BPN14770}

> <pdid>
PD055136

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  1  0  0  0
    2.3308   -3.9672    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22  2  1  0
 22 23  1  6
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
30079

> <plate>
HYCPK24634

> <well>
O6

> <supplier_cmpd_name>
16±-Hydroxyprednisolone

> <ctcr_id>
14243

> <supplier_cmpd_id>
HY-117580

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OH-PRED,HY-117580,16±-Hydroxyprednisolone,16±-Hydroxyprednisolone}

> <pdid>
PD120064

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 F   0  0
    3.8883   -6.7578    0.0000 F   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9916    0.0000 N   0  0
   -3.9968    3.8576    0.0000 C   0  0
   -4.4675    5.2818    0.0000 C   0  0
   -5.9675    5.2743    0.0000 C   0  0
   -6.4238    3.8453    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -7.7849   -3.0185    0.0000 F   0  0
   -9.0905   -0.7726    0.0000 F   0  0
   -9.0859   -2.2724    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5062    0.0000 F   0  0
    6.4920   -2.2564    0.0000 F   0  0
    6.4919   -3.7562    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 12 29  1  0
 29 30  1  0
 30  9  1  0
  5 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
30080

> <plate>
HYCPK24634

> <well>
C8

> <supplier_cmpd_name>
ABX-1431

> <ctcr_id>
14090

> <supplier_cmpd_id>
HY-117632

> <smiles>
FC(F)(F)C(OC(=O)N1CCN(Cc2ccc(cc2N3CCCC3)C(F)(F)F)CC1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117632,ABX-1431,ABX-1431}

> <pdid>
PD086494

> <targets>
{MAGL}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -1.2960    5.2508    0.0000 C   0  0
    0.0041    5.9990    0.0000 C   0  0
   -2.5937    6.0031    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7530    0.0000 C   0  0
   -6.4923    5.2530    0.0000 O   0  0
   -7.7947    3.0053    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 15  1  0
 24 25  1  0
 25  9  2  0
 25 26  1  0
 26 27  2  0
 27  7  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
30081

> <plate>
HYCPK24636

> <well>
A5

> <supplier_cmpd_name>
RG7834

> <ctcr_id>
14466

> <supplier_cmpd_id>
HY-117650A

> <smiles>
COCCCOc1cc2C[C@@H](C(C)C)N3C=C(C(=O)O)C(=O)C=C3c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RO 7020322",HY-117650A,RG7834,RG7834}

> <pdid>
PD102174

> <targets>
{HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -5.1978    2.9996    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.6026    7.5012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
   -0.0017    3.0029    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 11  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
30082

> <plate>
HYCPK24635

> <well>
A14

> <supplier_cmpd_name>
ESI-05

> <ctcr_id>
14263

> <supplier_cmpd_id>
HY-117656

> <smiles>
Cc1ccc(cc1)S(=O)(=O)c2c(C)cc(C)cc2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 116966",HY-117656,ESI-05,ESI-05}

> <pdid>
PD086412

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 50 56  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
   -2.5205   -6.1100    0.0000 C   0  0
   -2.0570   -7.5366    0.0000 O   0  0
   -0.5570   -7.5366    0.0000 C   0  0  2  0  0  0
   -1.1837   -8.8857    0.0000 C   0  0
   -2.6762   -9.0431    0.0000 N   0  0
   -3.4209  -10.3296    0.0000 C   0  0
   -4.8839   -9.9985    0.0000 N   0  0
   -5.0211   -8.5048    0.0000 C   0  0
   -3.6429   -7.9128    0.0000 N   0  0
   -0.0934   -6.1100    0.0000 C   0  0
    0.9201   -7.3577    0.0000 C   0  0
    1.8209   -8.5571    0.0000 C   0  0
    3.3100   -8.3767    0.0000 C   0  0
    3.8983   -6.9968    0.0000 C   0  0
    5.3874   -6.8164    0.0000 F   0  0
    2.9975   -5.7974    0.0000 C   0  0
    1.5084   -5.9779    0.0000 C   0  0
    0.6076   -4.7785    0.0000 F   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.2895    8.2559    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
   -0.0167   10.5017    0.0000 C   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -1.3086    8.2476    0.0000 C   0  0
   -0.0246   12.0025    0.0000 C   0  0
    1.2708   12.7589    0.0000 O   0  0
   -1.3278   12.7469    0.0000 N   0  0
   -1.3356   14.2478    0.0000 C   0  0
   -2.6371   14.9937    0.0000 C   0  0
   -2.6419   16.4937    0.0000 C   0  0
   -1.3452   17.2478    0.0000 C   0  0
   -1.3500   18.7478    0.0000 F   0  0
   -0.0438   16.5020    0.0000 C   0  0
   -0.0390   15.0020    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 13 20  1  0
 20 10  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 44  1  0
M  END
> <name>
CCI_2022

> <id>
30083

> <plate>
HYCPK24646

> <well>
A14

> <supplier_cmpd_name>
PC945

> <ctcr_id>
15873

> <supplier_cmpd_id>
HY-117766

> <smiles>
Cc1cc(ccc1OC[C@@H]2CO[C@](Cn3cncn3)(C2)c4ccc(F)cc4F)N5CCN(CC5)c6ccc(cc6)C(=O)Nc7ccc(F)cc7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117766,PC945,PC945}

> <pdid>
PD157022

> <targets>
{Cytochrome P450,Fungal}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5496   -4.4224    0.0000 C   0  0
   -4.0496   -4.4250    0.0000 O   0  0
   -1.7973   -5.7210    0.0000 N   0  0
   -0.2973   -5.7159    0.0000 C   0  0
    0.4572   -7.0123    0.0000 C   0  0
   -0.2882   -8.3139    0.0000 N   0  0
   -1.7882   -8.3192    0.0000 C   0  0
   -2.5337   -9.6208    0.0000 O   0  0
   -2.5428   -7.0227    0.0000 C   0  0
   -3.2665   -5.7089    0.0000 C   0  0
   -3.2574   -8.3416    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
30084

> <plate>
HYCPK24639

> <well>
D10

> <supplier_cmpd_name>
I-191

> <ctcr_id>
14973

> <supplier_cmpd_id>
HY-117793

> <smiles>
CC(C)(C)c1cc(nn2cc(nc12)C(=O)N3CCNC(=O)C3(C)C)c4ccc(F)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117793,I-191,I-191}

> <pdid>
PD098124

> <targets>
{Protease-Activated Receptor (PAR)}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
   12.1931   -1.0264    0.0000 C   0  0
   11.2158    0.1115    0.0000 C   0  0
   11.6455    1.5486    0.0000 C   0  0
   10.7525   -1.3152    0.0000 O   0  0
    9.2853   -1.6273    0.0000 C   0  0
    8.8220   -3.0539    0.0000 C   0  0
    9.8242   -4.1712    0.0000 C   0  0
    9.3588   -5.5972    0.0000 O   0  0
    7.3549   -3.3660    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    6.8143   -0.8248    0.0000 C   0  0
    8.2815   -0.5127    0.0000 C   0  0
    8.7448    0.9139    0.0000 C   0  0
   10.2119    1.2261    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 20  1  0
 10 26  1  0
 26 27  2  0
 27  5  1  0
 27 28  1  0
 28 29  2  3
 29  2  1  0
M  END
> <name>
CCI_2022

> <id>
30085

> <plate>
HYCPK24642

> <well>
N10

> <supplier_cmpd_name>
BJE6-106

> <ctcr_id>
15476

> <supplier_cmpd_id>
HY-117800

> <smiles>
CC1(C)Oc2c(C=O)cc(CCn3c4ccccc4c5ccccc35)cc2C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{B106,HY-117800,BJE6-106,BJE6-106}

> <pdid>
PD156477

> <targets>
{Apoptosis,PKC}

> <classes>
{Apoptosis,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -9.0888    8.2587    0.0000 O   0  0
  -10.3875    7.5065    0.0000 C   0  0
  -11.6888    8.2543    0.0000 C   0  0
  -13.0402    7.6333    0.0000 C   0  0
  -13.3434    6.1642    0.0000 C   0  0
  -14.0439    8.7480    0.0000 O   0  0
  -13.2939   10.0470    0.0000 N   0  0
  -11.8267    9.7351    0.0000 C   0  0
  -10.7060   10.7322    0.0000 C   0  0
   -7.7876    6.0110    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -3.8982    0.7550    0.0000 C   0  0
   -5.1971    1.5054    0.0000 C   0  0
   -6.4964    0.7559    0.0000 C   0  0
   -6.4970   -0.7441    0.0000 C   0  0
   -5.1982   -1.4946    0.0000 C   0  0
   -3.8989   -0.7451    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
 25 11  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  5 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
M  END
> <name>
CCI_2022

> <id>
30086

> <plate>
HYCPK24634

> <well>
M4

> <supplier_cmpd_name>
TMP920

> <ctcr_id>
14215

> <supplier_cmpd_id>
HY-117819

> <smiles>
Cc1ccc(C(NC(=O)Cc2ccc(OCc3c(C)onc3C)cc2)c4ccccc4)c(C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117819,TMP920,TMP920}

> <pdid>
PD127570

> <targets>
{ROR}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
   -2.1567   -3.7722    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2237   -5.5078    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4166   -3.9866    0.0000 O   0  0
    6.3509   -2.2515    0.0000 N   0  0
    6.9394   -0.8856    0.0000 C   0  0
    8.4312   -1.0421    0.0000 C   0  0  2  0  0  0
    9.4347    0.0728    0.0000 F   0  0
    8.7433   -2.5093    0.0000 C   0  0
    7.4444   -3.2595    0.0000 C   0  0  1  0  0  0
    7.2736   -4.7479    0.0000 C   0  0
    8.4789   -5.6408    0.0000 O   0  0
    5.8971   -5.3460    0.0000 N   0  0
    5.7259   -6.8371    0.0000 C   0  0
    4.3510   -7.4368    0.0000 C   0  0
    4.1829   -8.9274    0.0000 C   0  0
    5.3897   -9.8182    0.0000 C   0  0
    6.7646   -9.2185    0.0000 C   0  0
    7.9714  -10.1094    0.0000 Br  0  0
    6.9327   -7.7280    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  1
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  4  1  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 32  1  0
M  END
> <name>
CCI_2022

> <id>
30087

> <plate>
HYCPK24637

> <well>
N5

> <supplier_cmpd_name>
Danicopan

> <ctcr_id>
14763

> <supplier_cmpd_id>
HY-117930

> <smiles>
CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc3cccc(Br)n3)c4ccc(cc14)c5cnc(C)nc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACH-4471,HY-117930,Danicopan,Danicopan}

> <pdid>
PD121895

> <targets>
{Complement System}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
   10.3833  -10.5153    0.0000 C   0  0
   10.3857  -12.0154    0.0000 C   0  0
   11.6859  -12.7633    0.0000 C   0  0
   12.9838  -12.0113    0.0000 C   0  0
   12.9815  -10.5113    0.0000 C   0  0
   11.6812   -9.7633    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
30088

> <plate>
HYCPK24646

> <well>
F4

> <supplier_cmpd_name>
BC-1215

> <ctcr_id>
15914

> <supplier_cmpd_id>
HY-117937

> <smiles>
C(CNCc1ccc(cc1)c2ccccn2)NCc3ccc(cc3)c4ccccn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117937,BC-1215,BC-1215}

> <pdid>
PD057891

> <targets>
{Ligand for E3 Ligase}

> <classes>
{PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 N   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7912   -6.0076    0.0000 C   0  0
   -9.0902   -6.7576    0.0000 N   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 O   0  0
   -5.1925   -3.0071    0.0000 N   0  0
   -5.1923   -7.5078    0.0000 C   0  0
   -3.9802   -8.3696    0.0000 C   0  0
   -4.4459   -9.7954    0.0000 C   0  0
   -5.9459   -9.7931    0.0000 C   0  0
   -6.4072   -8.3658    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  3  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 10  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 24  2  0
 24  2  1  0
M  END
> <name>
CCI_2022

> <id>
30089

> <plate>
HYCPK24639

> <well>
B8

> <supplier_cmpd_name>
HJC0197

> <ctcr_id>
14962

> <supplier_cmpd_id>
HY-117958

> <smiles>
Cc1ccc(C)c(CSC2=NC(=C(C#N)C(=O)N2)C3CCCC3)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117958,HJC0197,HJC0197}

> <pdid>
PD094864

> <targets>
{Ras}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.8488  -10.1223    0.0000 O   0  0
    2.2459   -8.7488    0.0000 C   0  0
    0.7549   -8.5847    0.0000 O   0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    7.8011    1.4852    0.0000 F   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
   -1.3078   -3.7380    0.0000 C   0  0
   -2.6030   -2.9813    0.0000 C   0  0
   -2.5952   -1.4813    0.0000 C   0  0
   -3.8894   -0.7215    0.0000 O   0  0
   -3.8795    0.7793    0.0000 C   0  0
   -5.1738    1.5391    0.0000 C   0  0
   -5.1660    3.0391    0.0000 C   0  0
   -6.4611    3.7959    0.0000 C   0  0
   -7.7641    3.0527    0.0000 C   0  0
   -7.7719    1.5527    0.0000 C   0  0
   -6.4768    0.7959    0.0000 C   0  0
   -1.2922   -0.7381    0.0000 C   0  0
    0.0029   -1.4948    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 22 31  1  0
 31 32  2  0
 32 19  1  0
  7 33  1  0
 33  4  1  0
M  END
> <name>
CCI_2022

> <id>
30090

> <plate>
HYCPK24634

> <well>
K6

> <supplier_cmpd_name>
MMPI-1154

> <ctcr_id>
14190

> <supplier_cmpd_id>
HY-117970

> <smiles>
OC(=O)c1cnc(CN(Cc2ccc(F)cc2)Cc3ccc(OCc4ccccc4)cc3)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117970,MMPI-1154,MMPI-1154}

> <pdid>
PD157025

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 38  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0  2  0  0  0
    5.1936    3.0093    0.0000 N   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    6.4885    5.2610    0.0000 C   0  0
    7.7875    6.0111    0.0000 C   0  0
    9.0866    5.2611    0.0000 F   0  0
    7.7875    7.5111    0.0000 C   0  0
    9.0865    8.2611    0.0000 F   0  0
    6.4884    8.2610    0.0000 C   0  0
    5.1894    7.5110    0.0000 C   0  0
    3.8904    8.2610    0.0000 F   0  0
   15.4872    3.3768    0.0000 O   0  0
   15.4872    1.8768    0.0000 C   0  0  2  0  0  0
   14.1872    1.1268    0.0000 C   0  0  1  0  0  0
   14.1872   -0.3732    0.0000 O   0  0
   12.8872    1.8768    0.0000 C   0  0
   11.5880    1.1272    0.0000 O   0  0
   12.8872    3.3768    0.0000 O   0  0
   16.7872    1.1268    0.0000 C   0  0
   18.0865    1.8764    0.0000 O   0  0
   16.7872   -0.3732    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 20  1  0
 27 28  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
CCI_2022

> <id>
30091

> <plate>
HYCPK24634

> <well>
E20

> <supplier_cmpd_name>
Evogliptin (tartrate)

> <ctcr_id>
14110

> <supplier_cmpd_id>
HY-117985B

> <smiles>
CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F.O[C@H]([C@@H](O)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DA-1229 (tartrate)",HY-117985B,"Evogliptin (tartrate)","Evogliptin (tartrate)"}

> <pdid>

> <targets>
{Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.0602   -6.1110    0.0000 C   0  0
   -8.5286   -6.4213    0.0000 N   0  0
   -8.9968   -7.8463    0.0000 C   0  0
  -10.4651   -8.1534    0.0000 C   0  0
  -11.4651   -7.0354    0.0000 C   0  0
  -10.9969   -5.6103    0.0000 C   0  0
   -9.5287   -5.3033    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 15 27  1  0
 27 11  1  0
 27 28  2  0
 28  7  1  0
M  END
> <name>
CCI_2022

> <id>
30092

> <plate>
HYCPK24637

> <well>
J19

> <supplier_cmpd_name>
GSK2245035

> <ctcr_id>
14718

> <supplier_cmpd_id>
HY-118250

> <smiles>
CCC[C@H](C)Oc1nc(N)c2NC(=O)N(CCCCCN3CCCCC3)c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-118250,GSK2245035,GSK2245035}

> <pdid>
PD047194

> <targets>
{IFNAR,TNF Receptor,Toll-like Receptor (TLR)}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    3.8917   -5.2577    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3532   -1.3071    0.0000 O   0  0
   -5.1009   -2.6017    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  2  0
 16 17  1  0
 17  9  2  0
 17 18  1  0
 18  6  1  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
30093

> <plate>
HYCPK24639

> <well>
B6

> <supplier_cmpd_name>
Vicagrel

> <ctcr_id>
14960

> <supplier_cmpd_id>
HY-118284

> <smiles>
COC(=O)[C@@H](N1CCc2sc(OC(=O)C)cc2C1)c3ccccc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-118284,Vicagrel,Vicagrel}

> <pdid>
PD126168

> <targets>
{P2Y Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -4.0317    0.7359    0.0000 O   0  0
   -5.4979    1.0528    0.0000 C   0  0  2  0  0  0
   -6.0997    2.4249    0.0000 C   0  0
   -5.2120    3.6341    0.0000 O   0  0
   -6.2524   -0.2436    0.0000 C   0  0  1  0  0  0
   -7.7447   -0.3952    0.0000 O   0  0
   -5.2525   -1.3618    0.0000 C   0  0  1  0  0  0
   -5.5608   -2.8298    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  3
    1.3032   -3.7490    0.0000 O   0  0
   -1.2946   -3.7531    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
  6 17  2  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  18   1  20  -1
M  END
> <name>
CCI_2022

> <id>
30094

> <plate>
HYCPK24640

> <well>
A18

> <supplier_cmpd_name>
Clitocine

> <ctcr_id>
15110

> <supplier_cmpd_id>
HY-118341

> <smiles>
Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-118341,Clitocine,Clitocine}

> <pdid>
PD157030

> <targets>
{Apoptosis,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.8774    6.7204    0.0000 C   0  0
    3.8840    8.2204    0.0000 N   0  0
    5.1691    4.4659    0.0000 C   0  0
    5.1287    2.9664    0.0000 C   0  0
    6.4070    2.1817    0.0000 C   0  0
    7.7258    2.8964    0.0000 C   0  0
    7.7662    4.3959    0.0000 C   0  0
    6.4878    5.1806    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  3  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
30095

> <plate>
HYCPK24636

> <well>
D14

> <supplier_cmpd_name>
PQCA

> <ctcr_id>
14492

> <supplier_cmpd_id>
HY-118342

> <smiles>
OC(=O)C1=CC(=C2C=CC=CN2C1=O)CN3CCC(CC3)(C#N)c4ccccn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-118342,PQCA,PQCA}

> <pdid>
PD122454

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    8.3522   -2.7090    0.0000 N   0  0
    7.7453   -4.0808    0.0000 S   0  0
    8.6303   -5.2920    0.0000 O   0  0
    9.2367   -3.9202    0.0000 O   0  0
    6.2556   -4.2405    0.0000 C   0  0
    5.5083   -5.5411    0.0000 N   0  0
    4.0404   -5.2322    0.0000 N   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2496   -3.1278    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  1  0
 19  5  1  0
M  END
> <name>
CCI_2022

> <id>
30096

> <plate>
HYCPK24634

> <well>
M14

> <supplier_cmpd_name>
Benzolamide

> <ctcr_id>
14206

> <supplier_cmpd_id>
HY-118467

> <smiles>
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CL11366,HY-118467,Benzolamide,Benzolamide}

> <pdid>
PD006155

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 22  2  0
 22  8  1  0
M  END
> <name>
CCI_2022

> <id>
30097

> <plate>
HYCPK24645

> <well>
F21

> <supplier_cmpd_name>
4-MMPB

> <ctcr_id>
15798

> <supplier_cmpd_id>
HY-118480

> <smiles>
CN1CCN(CC1)c2nc(C)c3Nc4ccccc4Sc3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-118480,4-MMPB,4-MMPB}

> <pdid>
PD020194

> <targets>
{Apoptosis,Lipoxygenase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
   -9.1025   -0.7622    0.0000 C   0  0
  -10.4026   -1.5103    0.0000 O   0  0
   -7.8048   -1.5144    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
M  END
> <name>
CCI_2022

> <id>
30098

> <plate>
HYCPK24641

> <well>
G8

> <supplier_cmpd_name>
N-(p-amylcinnamoyl) Anthranilic Acid

> <ctcr_id>
15302

> <supplier_cmpd_id>
HY-118628

> <smiles>
CCCCCc1ccc(\C=C\C(=O)Nc2ccccc2C(=O)O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACA,HY-118628,"N-(p-amylcinnamoyl) Anthranilic Acid","N-(p-amylcinnamoyl) Anthranilic Acid"}

> <pdid>
PD018814

> <targets>
{Phospholipase,TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 I   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 N   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 N   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 N   0  0
   -1.2820   -8.2493    0.0000 N   0  0
   -1.2744   -9.7493    0.0000 C   0  0
    0.0284  -10.4928    0.0000 C   0  0
    1.3237   -9.7362    0.0000 O   0  0
    1.3161   -8.2362    0.0000 C   0  0
    0.0133   -7.4928    0.0000 C   0  0
   -6.4780   -8.2700    0.0000 N   0  0
   -6.4706   -9.7708    0.0000 C   0  0
   -7.7644  -10.5299    0.0000 C   0  0
   -7.7541  -12.0298    0.0000 C   0  0
   -6.4499  -12.7708    0.0000 C   0  0
   -5.1560  -12.0119    0.0000 C   0  0
   -5.1664  -10.5119    0.0000 C   0  0
   -7.7816   -7.5264    0.0000 C   0  0
   -9.0778   -8.2813    0.0000 C   0  0
  -10.3797   -7.5363    0.0000 C   0  0
  -10.3855   -6.0363    0.0000 C   0  0
   -9.0893   -5.2814    0.0000 C   0  0
   -7.7874   -6.0264    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  6 35  2  0
 35  2  1  0
M  END
> <name>
CCI_2022

> <id>
30099

> <plate>
HYCPK24644

> <well>
C7

> <supplier_cmpd_name>
Vacuolin-1

> <ctcr_id>
15642

> <supplier_cmpd_id>
HY-118630

> <smiles>
Ic1cccc(\C=N\Nc2nc(nc(n2)N3CCOCC3)N(c4ccccc4)c5ccccc5)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-118630,Vacuolin-1,Vacuolin-1}

> <pdid>
PD044402

> <targets>
{Autophagy,PIKfyve}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    0.0000    2.7742    0.0000 S   0  0
   -1.2993    3.5238    0.0000 O   0  0
   -0.0007    4.2742    0.0000 O   0  0
    1.2993    3.5255    0.0000 N   0  0
    1.2992    5.0255    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  4  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
M  END
> <name>
CCI_2022

> <id>
30100

> <plate>
HYCPK24635

> <well>
L20

> <supplier_cmpd_name>
Cimlanod

> <ctcr_id>
14399

> <supplier_cmpd_id>
HY-118643

> <smiles>
Cc1oc(cc1)S(=O)(=O)NO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BMS-986231,CXL-1427,HY-118643,Cimlanod,Cimlanod}

> <pdid>
PD122080

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    9.4402   -3.2553    0.0000 C   0  0
    8.6661   -1.9704    0.0000 S   0  0
    9.3923   -0.6579    0.0000 O   0  0
   10.1659   -1.9427    0.0000 O   0  0
    7.1656   -1.9988    0.0000 C   0  0
    6.3912   -0.7141    0.0000 C   0  0
    4.8914   -0.7425    0.0000 C   0  0
    4.1661   -2.0555    0.0000 C   0  0
    2.6654   -2.0798    0.0000 C   0  0
    1.9370   -3.3911    0.0000 O   0  0
    1.8975   -0.8028    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    2.0727    1.0004    0.0000 S   0  0
    1.7666    2.4697    0.0000 C   0  0
    2.8850    3.4695    0.0000 C   0  0
    2.5785    4.9379    0.0000 C   0  0
    1.1536    5.4066    0.0000 C   0  0
    0.0352    4.4069    0.0000 C   0  0
    0.3417    2.9386    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0
   -1.0947    1.4779    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.5966    1.8504    0.0000 O   0  0
    4.9405   -3.3401    0.0000 C   0  0
    4.2153   -4.6531    0.0000 Cl  0  0
    6.4403   -3.3117    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
 25 11  1  0
 25 26  2  0
  8 27  1  0
 27 28  1  0
 27 29  2  0
 29  5  1  0
M  END
> <name>
CCI_2022

> <id>
30101

> <plate>
HYCPK24635

> <well>
M12

> <supplier_cmpd_name>
Benzobicyclon

> <ctcr_id>
14406

> <supplier_cmpd_id>
HY-118742

> <smiles>
CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C4CCC(C4)C2=O)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-118742,Benzobicyclon,Benzobicyclon}

> <pdid>
PD126166

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    9.0472   -1.8301    0.0000 C   0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.5517   -0.8722    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -2.6214  -10.5058    0.0000 N   0  3
   -2.6288  -12.0058    0.0000 O   0  0
   -1.3185   -9.7626    0.0000 O   0  5
   -7.8174  -10.4851    0.0000 C   0  0
   -9.1143   -9.7315    0.0000 F   0  0
   -7.8221  -11.9851    0.0000 F   0  0
   -9.1186  -11.2313    0.0000 F   0  0
    5.3382   -2.9741    0.0000 O   0  0
    6.8054   -3.2859    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  4 32  1  0
 32 33  1  0
 33  2  2  0
M  CHG  2  25   1  27  -1
M  END
> <name>
CCI_2022

> <id>
30102

> <plate>
HYCPK24639

> <well>
G11

> <supplier_cmpd_name>
RU-301

> <ctcr_id>
15004

> <supplier_cmpd_id>
HY-119039

> <smiles>
Cc1cc(CSc2ccccc2C(=O)NCCNc3ccc(cc3[N+](=O)[O-])C(F)(F)F)on1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119039,RU-301,RU-301}

> <pdid>
PD120875

> <targets>
{TAM Receptor}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    4.3452   -0.0184    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8817   -2.5602    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
30103

> <plate>
HYCPK24640

> <well>
L15

> <supplier_cmpd_name>
MS7972

> <ctcr_id>
15219

> <supplier_cmpd_id>
HY-119053

> <smiles>
CC(=O)n1c2C(=O)CCCc2c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119053,MS7972,MS7972}

> <pdid>
PD004243

> <targets>
{MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
  -12.2597  -11.5113    0.0000 F   0  0
  -11.1748  -10.4754    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -10.4446   -7.9820    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -8.2696   -5.9112    0.0000 O   0  0
   -6.4777   -7.7931    0.0000 N   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
30104

> <plate>
HYCPK24637

> <well>
O15

> <supplier_cmpd_name>
Halopemide

> <ctcr_id>
14767

> <supplier_cmpd_id>
HY-119093

> <smiles>
Fc1ccc(cc1)C(=O)NCCN2CCC(CC2)N3C(=O)Nc4cc(Cl)ccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119093,Halopemide,Halopemide}

> <pdid>
PD021473

> <targets>
{Dopamine Receptor,Phospholipase}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5954    3.5619    0.0000 C   0  0
   -8.0299    4.9976    0.0000 F   0  0
   -8.5689    2.4207    0.0000 F   0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
   -5.1047    0.0000    0.0000 C   0  0
   -5.8555   -1.2986    0.0000 C   0  0
   -5.8543    1.2993    0.0000 C   0  0
   -6.6047    0.0007    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 17  1  0
 14 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
30105

> <plate>
HYCPK24636

> <well>
F14

> <supplier_cmpd_name>
AZD1940

> <ctcr_id>
14513

> <supplier_cmpd_id>
HY-119104

> <smiles>
CCS(=O)(=O)Nc1ccc2c(c1)nc(n2CC3CCC(F)(F)CC3)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119104,AZD1940,AZD1940}

> <pdid>
PD157037

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 Cl  0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17  6  1  0
 17 12  2  0
M  END
> <name>
CCI_2022

> <id>
30106

> <plate>
HYCPK24639

> <well>
B4

> <supplier_cmpd_name>
GSK256073

> <ctcr_id>
14959

> <supplier_cmpd_id>
HY-119222

> <smiles>
CCCCCN1C(=O)NC(=O)c2[nH]c(Cl)nc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119222,GSK256073,GSK256073}

> <pdid>
PD049790

> <targets>
{GPR109A}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    1.3127   -3.7370    0.0000 C   0  0
    0.0106   -2.9924    0.0000 N   0  0
   -1.2854   -3.7477    0.0000 C   0  0
   -2.5875   -3.0031    0.0000 C   0  0
   -2.5937   -1.5031    0.0000 N   0  0
   -1.2977   -0.7477    0.0000 C   0  0
    0.0044   -1.4924    0.0000 C   0  0
   -3.8950   -0.7554    0.0000 C   0  0
   -5.1922   -1.5084    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -5.1999    2.9940    0.0000 C   0  0
   -3.9003    3.7449    0.0000 C   0  0
   -3.8977    5.2449    0.0000 C   0  0
   -2.5974    5.9927    0.0000 C   0  0
   -1.2996    5.2404    0.0000 C   0  0
   -1.3022    3.7404    0.0000 C   0  0
   -2.6025    2.9927    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0  1  0  0  0
   -9.0994   -0.7644    0.0000 C   0  0
  -10.3990   -1.5153    0.0000 C   0  0
  -10.3994   -3.0161    0.0000 C   0  0
  -11.6972   -3.7684    0.0000 C   0  0
  -11.6946   -5.2684    0.0000 C   0  0
  -10.3942   -6.0162    0.0000 C   0  0
   -9.0965   -5.2640    0.0000 C   0  0
   -9.0991   -3.7640    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 S   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -11.7026    2.2320    0.0000 O   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2968   -0.7727    0.0000 C   0  0
  -15.5948   -1.5245    0.0000 C   0  0
  -16.8949   -0.7764    0.0000 C   0  0
  -16.8970    0.7236    0.0000 C   0  0
  -15.5990    1.4755    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 22 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
30107

> <plate>
HYCPK24637

> <well>
N11

> <supplier_cmpd_name>
K777

> <ctcr_id>
14752

> <supplier_cmpd_id>
HY-119293

> <smiles>
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)\C=C\S(=O)(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119293,K777,K777}

> <pdid>
PD150832

> <targets>
{Cathepsin,CCR,Cytochrome P450}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -1.2996   -2.2502    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1976   -1.5017    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -6.4980    0.7475    0.0000 C   0  0
   -7.7967    1.4998    0.0000 O   0  0
   -7.7956    3.0006    0.0000 C   0  0
   -9.0942    3.7529    0.0000 C   0  0
  -10.3929    4.5051    0.0000 C   0  0
  -11.6916    5.2574    0.0000 C   0  0
  -11.6904    6.7574    0.0000 O   0  0
   -5.1995    1.4983    0.0000 C   0  0
   -3.9000    0.7492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  6
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  3  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  2  0
 27 16  1  0
M  END
> <name>
CCI_2022

> <id>
30108

> <plate>
HYCPK24645

> <well>
H11

> <supplier_cmpd_name>
Apratastat

> <ctcr_id>
15805

> <supplier_cmpd_id>
HY-119307

> <smiles>
CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c2ccc(OCC#CCO)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119307,Apratastat,Apratastat}

> <pdid>
PD006086

> <targets>
{MMP,TNF Receptor}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 B   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 F   0  0
   -3.8964   -0.7545    0.0000 F   0  0
   -5.1966   -0.0070    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 N   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 N   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -2.6017  -10.5034    0.0000 O   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.2989  -12.7506    0.0000 C   0  0
    1.2989  -14.2506    0.0000 C   0  0
   -0.0001  -15.0006    0.0000 C   0  0
   -0.0001  -16.5006    0.0000 F   0  0
   -1.2992  -14.2507    0.0000 C   0  0
   -1.2992  -12.7507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <name>
CCI_2022

> <id>
30109

> <plate>
HYCPK24637

> <well>
N13

> <supplier_cmpd_name>
SX-682

> <ctcr_id>
14754

> <supplier_cmpd_id>
HY-119339

> <smiles>
OB(O)c1ccc(OC(F)(F)F)cc1CSc2ncc(cn2)C(=O)Nc3ccc(F)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119339,SX-682,SX-682}

> <pdid>
PD096236

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    9.6946   -2.8124    0.0000 Cl  0  0
    7.1946   -2.8124    0.0000 Cl  0  0
   -2.3360   -9.2581    0.0000 N   0  0
   -0.8404   -9.3731    0.0000 C   0  0
    0.0082   -8.1352    0.0000 C   0  0
   -0.6396   -6.7823    0.0000 O   0  0
    1.5046   -8.2503    0.0000 N   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 N   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 16  1  0
 22 23  1  0
 23 14  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
30110

> <plate>
HYCPK24635

> <well>
M22

> <supplier_cmpd_name>
Zalunfiban (dihydrochloride)

> <ctcr_id>
14416

> <supplier_cmpd_id>
HY-119350B

> <smiles>
Cl.Cl.NCC(=O)Nc1cncc(c1)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RUC-4 (dihydrochloride)",HY-119350B,"Zalunfiban (dihydrochloride)","Zalunfiban (dihydrochloride)"}

> <pdid>
PD157042

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1884    2.6409    0.0000 C   0  0
   -4.6235    3.0601    0.0000 C   0  0
   -4.9782    4.5176    0.0000 C   0  0
   -6.4176    4.9423    0.0000 N   0  0
   -6.7705    6.4011    0.0000 S   0  0
   -5.6838    7.4351    0.0000 O   0  0
   -5.3316    5.9773    0.0000 O   0  0
   -8.2099    6.8259    0.0000 C   0  0
   -9.5804    6.4482    0.0000 C   0  0
   -9.1558    7.8869    0.0000 C   0  0
   -3.8933    5.5535    0.0000 C   0  0
   -2.4538    5.1320    0.0000 C   0  0
   -2.0991    3.6745    0.0000 C   0  0
   -1.3684    6.1684    0.0000 C   0  0
    0.0706    5.7447    0.0000 C   0  0
    1.1571    6.7789    0.0000 C   0  0
    0.8047    8.2369    0.0000 C   0  0
    1.8911    9.2711    0.0000 F   0  0
   -0.6342    8.6607    0.0000 C   0  0
   -1.7207    7.6265    0.0000 C   0  0
   -3.1596    8.0504    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
 18 26  2  0
 26 27  1  0
 27 28  2  0
 28 16  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
30111

> <plate>
HYCPK24639

> <well>
I11

> <supplier_cmpd_name>
ODM-203

> <ctcr_id>
15026

> <supplier_cmpd_id>
HY-119367

> <smiles>
Cn1cc(cn1)c2ccc3c(c2)ncn3c4cc(NS(=O)(=O)C5CC5)cc(c4)c6ccc(F)cc6F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119367,ODM-203,ODM-203}

> <pdid>
PD126162

> <targets>
{FGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12  6  1  0
M  END
> <name>
CCI_2022

> <id>
30112

> <plate>
HYCPK24634

> <well>
O18

> <supplier_cmpd_name>
9-Ethyladenine

> <ctcr_id>
14236

> <supplier_cmpd_id>
HY-119413

> <smiles>
CCn1cnc2c(N)ncnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119413,9-Ethyladenine,9-Ethyladenine}

> <pdid>
PD093826

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 N   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.5909    6.0055    0.0000 O   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -7.7876    6.0110    0.0000 C   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -3.8897    8.2613    0.0000 C   0  0
   -3.8888    9.7613    0.0000 F   0  0
   -2.5909    7.5109    0.0000 F   0  0
   -2.5903    9.0107    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  2  0
 26  5  1  0
M  END
> <name>
CCI_2022

> <id>
30113

> <plate>
HYCPK24635

> <well>
F20

> <supplier_cmpd_name>
Fluopyram

> <ctcr_id>
14322

> <supplier_cmpd_id>
HY-119459

> <smiles>
FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119459,Fluopyram,Fluopyram}

> <pdid>
PD120149

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0041   -7.5017    0.0000 O   0  0
   -1.2956   -8.2523    0.0000 C   0  0
   -2.5933   -7.4999    0.0000 N   0  0
   -3.8937   -8.2475    0.0000 C   0  0
   -3.8965   -9.7475    0.0000 C   0  0
   -2.5989  -10.4999    0.0000 C   0  0
   -1.2985   -9.7523    0.0000 C   0  0
   -0.0001  -10.5052    0.0000 C   0  0
   -0.0021  -12.0052    0.0000 F   0  0
    1.3001   -9.7573    0.0000 F   0  0
    1.2978  -11.2571    0.0000 F   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
 25 26  2  0
 26 10  1  0
 26 27  1  0
  8 28  1  0
M  END
> <name>
CCI_2022

> <id>
30114

> <plate>
HYCPK24636

> <well>
H20

> <supplier_cmpd_name>
(Rac)-Tavapadon

> <ctcr_id>
14536

> <supplier_cmpd_id>
HY-119486A

> <smiles>
CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3C(F)(F)F)cc2C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(Rac)-PF-06649751,(Rac)-CVL-751,HY-119486A,(Rac)-Tavapadon,(Rac)-Tavapadon}

> <pdid>
PD122133

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    1.3000    2.2500    0.0000 S   0  5
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 S   0  0
    7.7999   -1.5000    0.0000 S   0  5
   11.5999    0.3750    0.0000 Zn  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  CHG  3   7  -1  11  -1  12   2
M  END
> <name>
CCI_2022

> <id>
30115

> <plate>
HYCPK24636

> <well>
M21

> <supplier_cmpd_name>
Propineb

> <ctcr_id>
12639

> <supplier_cmpd_id>
HY-119630

> <smiles>
CC(CNC(=S)[S-])NC(=S)[S-].[Zn+2]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Propineb,Airone,12071-83-9,12071839,Antracol,Methylzineb,Mezineb,Propinebe,Taifen,"Bayer 46131","Zinc propylene bisdithiocarbamate","BAY 46131","Zinc 1,2-propylene bisdithiocarbamate","Zinc 1,2propyl
ene bisdithiocarbamate","Polymeric zinc propylenebis(dithiocarbamate)",DTXSID1052741,CHEBI:8175,T5115}

> <pdid>

> <targets>
{Antifungal,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{6100711}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9110   -8.2478    0.0000 C   0  0
   -1.3132   -8.2519    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
30116

> <plate>
HYCPK24641

> <well>
O14

> <supplier_cmpd_name>
Bifenazate

> <ctcr_id>
15346

> <supplier_cmpd_id>
HY-119687

> <smiles>
COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119687,Bifenazate,Bifenazate}

> <pdid>
PD076436

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -6.4984    5.2463    0.0000 C   0  0
   -7.7986    5.9942    0.0000 O   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -7.7938    2.9942    0.0000 O   0  0
   -5.1957    2.9983    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
M  END
> <name>
CCI_2022

> <id>
30117

> <plate>
HYCPK24639

> <well>
I5

> <supplier_cmpd_name>
Tyrphostin AG1433

> <ctcr_id>
16070

> <supplier_cmpd_id>
HY-119757

> <smiles>
Cc1cc2ncc(nc2cc1C)c3ccc(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SU1433,AG1433,HY-119757,"Tyrphostin AG1433","Tyrphostin AG1433"}

> <pdid>
PD127565

> <targets>
{"PDGF-ß receptor kinase & KDR/Flk-1/VEGF Receptor 2 kinase",PDGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8634    3.7731    0.0000 Cl  0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 N   0  0
    3.8637   -0.7263    0.0000 C   0  0
    5.1625    0.0258    0.0000 C   0  0
    6.4630   -0.7216    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 P   0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
30118

> <plate>
HYCPK24635

> <well>
B20

> <supplier_cmpd_name>
Trofosfamide

> <ctcr_id>
14279

> <supplier_cmpd_id>
HY-119824

> <smiles>
ClCCN(CCCl)P1(=O)OCCCN1CCCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119824,Trofosfamide,Trofosfamide}

> <pdid>
PD073029

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    7.7996   -1.4883    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.5995    7.5021    0.0000 O   0  0
   -1.2992    8.2514    0.0000 C   0  0
   -1.2971    9.7514    0.0000 F   0  0
   -0.0010    7.5000    0.0000 F   0  0
    0.0008    8.9998    0.0000 F   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  2  0
 28 18  1  0
M  END
> <name>
CCI_2022

> <id>
30119

> <plate>
HYCPK24644

> <well>
E18

> <supplier_cmpd_name>
GLPG2451

> <ctcr_id>
15655

> <supplier_cmpd_id>
HY-119936

> <smiles>
C[C@H](O)CNC(=O)c1ncc(cc1N)S(=O)(=O)c2ccc(OC(F)(F)F)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119936,GLPG2451,GLPG2451}

> <pdid>
PD126216

> <targets>
{Autophagy,CFTR}

> <classes>
{Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
   -2.5953   -3.0022    0.0000 C   0  0
   -3.8990   -0.7544    0.0000 N   0  0
   -5.1978   -1.5065    0.0000 C   0  0
   -5.1953   -3.0065    0.0000 O   0  0
   -6.4990   -0.7587    0.0000 C   0  0
   -7.7981   -1.5086    0.0000 C   0  0
   -9.0971   -0.7585    0.0000 C   0  0
   -9.0971    0.7415    0.0000 C   0  0
   -7.7980    1.4914    0.0000 C   0  0
   -6.4990    0.7414    0.0000 C   0  0
  -10.3967    1.4919    0.0000 C   0  0
  -11.6971    0.7441    0.0000 C   0  0
  -12.9949    1.4962    0.0000 C   0  0
  -12.9924    2.9962    0.0000 N   0  0
  -11.6922    3.7441    0.0000 C   0  0
  -10.3944    2.9920    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
30120

> <plate>
HYCPK24642

> <well>
F7

> <supplier_cmpd_name>
ROCK inhibitor-2

> <ctcr_id>
15405

> <supplier_cmpd_id>
HY-119937

> <smiles>
COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(cc2)c3ccncc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119937,"ROCK inhibitor-2","ROCK inhibitor-2"}

> <pdid>
PD126214

> <targets>
{ROCK}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    7.7988   -1.4819    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7890    1.5184    0.0000 C   0  0
    9.0896    0.7709    0.0000 C   0  0
    9.0925   -0.7291    0.0000 C   0  0
   10.3872    1.5234    0.0000 N   0  0
   10.3844    3.0234    0.0000 C   0  0
    9.0840    3.7709    0.0000 C   0  0
    8.7698    5.2368    0.0000 N   0  0
    7.2777    5.3908    0.0000 C   0  0
    6.6702    4.0194    0.0000 C   0  0
    7.7863    3.0185    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 14 10  2  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 18  1  0
 27 23  1  0
M  END
> <name>
CCI_2022

> <id>
30121

> <plate>
HYCPK24636

> <well>
J18

> <supplier_cmpd_name>
(Rac)-PF-06256142

> <ctcr_id>
14551

> <supplier_cmpd_id>
HY-119943A

> <smiles>
Cc1cc(Oc2nccc3occc23)ccc1c4c(C)ncc5nccn45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119943A,(Rac)-PF-06256142,(Rac)-PF-06256142}

> <pdid>
PD133418

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    7.7988   -1.4819    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7890    1.5184    0.0000 C   0  0
    9.0896    0.7709    0.0000 C   0  0
    9.0925   -0.7291    0.0000 C   0  0
   10.3872    1.5234    0.0000 N   0  0
   10.3844    3.0234    0.0000 C   0  0
    9.0840    3.7709    0.0000 C   0  0
    8.7698    5.2368    0.0000 N   0  0
    7.2777    5.3908    0.0000 C   0  0
    6.6702    4.0194    0.0000 C   0  0
    7.7863    3.0185    0.0000 N   0  0
   12.8872    1.1338    0.0000 R   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 14 10  2  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 18  1  0
 27 23  1  0
M  END
> <name>
CCI_2022

> <id>
30122

> <plate>
HYCPK24635

> <well>
M6

> <supplier_cmpd_name>
(R)-PF-06256142

> <ctcr_id>
16232

> <supplier_cmpd_id>
HY-119943B

> <smiles>
Cc1cc(Oc2nccc3occc23)ccc1c4c(C)ncc5nccn45.[RH]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-119943B,(R)-PF-06256142,(R)-PF-06256142}

> <pdid>
PD133418

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 N   0  0
    5.1969   -1.5008    0.0000 C   0  0
    6.4946   -2.2531    0.0000 C   0  0
    3.8968   -2.2490    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
30123

> <plate>
HYCPK24645

> <well>
M3

> <supplier_cmpd_name>
Caracemide

> <ctcr_id>
6950

> <supplier_cmpd_id>
HY-119974

> <smiles>
CNC(=O)ON(C(C)=O)C(=O)NC

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{RRM1}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Caracemide,81424-67-1,81424671,NSC-253272,NSC253272,UNII-H74F6J185A,UNIIH74F6J185A,"N-Acetyl-N,O-bis(methylcarbamoyl)hydroxylamine","NAcetylN,Obis(methylcarbamoyl)hydroxylamine",N-(Methylcarbamoyl)-N
-((methylcarbamoyl)oxy)acetamide,N(Methylcarbamoyl)N((methylcarbamoyl)oxy)acetamide,N-((Methylamino)carbonyl)-N-(((methylamino)carbonyl)oxy)acetamide,N((Methylamino)carbonyl)N(((methylamino)carbonyl)o
xy)acetamide,H74F6J185A,N-,N,"NSC 253272"}

> <pdid>
PD011794

> <targets>
{Bacterial,DNA/RNA Synthesis}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{54747}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   12.0536   -2.7631    0.0000 C   0  0
   10.8417   -3.6471    0.0000 N   0  0
    9.4142   -3.1863    0.0000 C   0  0
    8.5567   -4.4014    0.0000 C   0  0
    9.4188   -5.6133    0.0000 C   0  0
   10.8445   -5.1471    0.0000 N   0  0
    7.0560   -4.4066    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0650   -7.0151    0.0000 F   0  0
    6.3105   -5.7083    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 12  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
 22 24  2  0
 24  7  1  0
M  END
> <name>
CCI_2022

> <id>
30124

> <plate>
HYCPK24636

> <well>
L4

> <supplier_cmpd_name>
VU0453595

> <ctcr_id>
14576

> <supplier_cmpd_id>
HY-120023

> <smiles>
Cn1cc(cn1)c2ccc(CN3Cc4ncccc4C3=O)c(F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120023,VU0453595,VU0453595}

> <pdid>
PD157059

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -2.3620    3.4955    0.0000 C   0  0
   -3.7357    4.0960    0.0000 C   0  0
   -4.2086    5.5195    0.0000 C   0  0
   -3.2123    6.6408    0.0000 F   0  0
   -5.6778    5.8217    0.0000 C   0  0
   -6.6742    4.7004    0.0000 C   0  0
   -6.2013    3.2769    0.0000 C   0  0
   -4.7320    2.9747    0.0000 C   0  0
   -3.9741    1.6812    0.0000 S   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.1212   -2.5319    0.0000 O   0  0
   -5.0538   -4.0304    0.0000 C   0  0
   -6.2266   -4.9656    0.0000 O   0  0
   -3.6079   -4.4294    0.0000 N   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15  6  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 26  1  0
 26  2  1  0
M  END
> <name>
CCI_2022

> <id>
30125

> <plate>
HYCPK24641

> <well>
K16

> <supplier_cmpd_name>
Afizagabar

> <ctcr_id>
15325

> <supplier_cmpd_id>
HY-120051

> <smiles>
CC1=NN=C(c2cc3c(F)cccc3s2)c4cc5OC(=O)Nc5cc4C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S44819,Egis-13529,HY-120051,Afizagabar,Afizagabar}

> <pdid>
PD157060

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    6.4908   -3.7717    0.0000 C   0  0
    5.1954   -3.0153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.6571   -4.0114    0.0000 C   0  0
   -2.5948   -5.0704    0.0000 C   0  0
   -1.5358   -4.0081    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -6.4924   -0.7517    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    3.8748   -8.2614    0.0000 C   0  0
    3.8672   -9.7614    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    2.5568  -12.0048    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    1.2767   -8.2483    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
 18 23  1  0
 23 13  1  0
 23 24  2  0
 24 10  1  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 33  1  0
M  END
> <name>
CCI_2022

> <id>
30126

> <plate>
HYCPK24637

> <well>
N15

> <supplier_cmpd_name>
YKL-06-061

> <ctcr_id>
14756

> <supplier_cmpd_id>
HY-120056

> <smiles>
COc1cc(ccc1Nc2ncc3CN(C(=O)N(C4CCC4)c3n2)c5c(C)cccc5C)N6CCN(C)CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120056,YKL-06-061,YKL-06-061}

> <pdid>
PD086782

> <targets>
{Salt-inducible Kinase (SIK)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.0536    0.7860    0.0000 Cl  0  0
    7.6994    4.5206    0.0000 C   0  0
    6.1994    4.5163    0.0000 N   0  0
    5.3212    3.3003    0.0000 N   0  0
    3.8941    3.7597    0.0000 C   0  0
    2.5972    3.0060    0.0000 C   0  0
    1.2961    3.7523    0.0000 C   0  0
    1.2918    5.2523    0.0000 C   0  0
    2.5887    6.0060    0.0000 C   0  0
    3.8898    5.2597    0.0000 C   0  0
    5.3143    5.7273    0.0000 C   0  0
    5.7736    7.1552    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -0.0014    1.5008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -5.1592   -3.0180    0.0000 C   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -3.8861    0.7409    0.0000 C   0  0
   -2.5708   -1.5004    0.0000 S   0  0
   -1.2773   -0.7410    0.0000 N   0  0
   -2.5595   -3.0004    0.0000 O   0  0
   -1.2663   -2.2408    0.0000 O   0  0
   -2.6005    2.9949    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 19 32  2  0
 32 15  1  0
M  END
> <name>
CCI_2022

> <id>
30127

> <plate>
HYCPK24639

> <well>
E13

> <supplier_cmpd_name>
Pazopanib (Hydrochloride)

> <ctcr_id>
5557

> <supplier_cmpd_id>
HY-12009

> <smiles>
Cl.Cn1nc2cc(ccc2c1C)N(C)c3ccnc(Nc4ccc(C)c(c4)[S](N)(=O)=O)n3

> <pd_targets>
{RET,ABL1,ABL2,JAK3,MAPK10,DDR2,LCK,EIF2AK2,PTK6,RAF1,MAP4K2,FGR,FYN,MYLK2,ROS1,STK36,PLK4,MAP2K4,EPHB6,FGFR3,MAP3K11,TXK,LIMK1,MAP3K10,CAMK1G,LIMK2,STK10,KIT,FLT4,FGFR1,FLT1,CDK16,PDGFRB,FRK,TNIK,MAP
K8,NEK2,DDR1,TGFBR2,KDR,MAP4K1,MAP4K3,BMP2K,MAP2K6,CDK11A,MAP3K9,LYN,FLT3,PI4KB,RIPK1,BLK,AURKC,SIK1,TIE1,ACHE,IGF1R,JAK2,GAK,RIOK2,ALK,FER,FGFR2,RIPK2,BRAF,CAMK1,NLK,TTK,PDGFRA,AAK1,ACVR2B,FGFR4,YES1
,MAP3K2,SYK,PTK2,EGFR,CSF1R,CDPK1,MERTK,STK16,MAP4K4,MAP4K5,CDK11B,PIP5K1C,PIP4K2C,MAP3K19,IRAK3,MET,BMPR1B,CDK7,TNK1,TAOK3,TAOK2,MAPK9,FES,HCK,TAOK1,LTK,IRAK1,TYK2,AURKA,TEK,MARK3,AURKB,MAP3K1,MAP2K5
,SRC,SRMS,SIK2,SLK,TNK2,NEK5,ABCB11,ABCC4,ITK,FGF1,SH2B3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Secreted protein",Kinase,Transferase,Hydrolase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","CMGC protein 
kinase group","Other protein kinase group","TKL protein kinase group","STE protein kinase group","CAMK protein kinase group","Atypical protein kinase group","ABCB subfamily","ABCC subfamily","Tyrosine
 protein kinase Ret family","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase S
rc family","Other protein kinase PEK family","TKL protein kinase RAF family","STE protein kinase STE20 family","CAMK protein kinase MLCK family","Tyrosine protein kinase Sev family","Other protein kin
ase ULK family","Other protein kinase PLK family","STE protein kinase STE7 family","Tyrosine protein kinase FGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Tec family","TKL prote
in kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other protein kinase NEK famil
y","TKL protein kinase STKR family","Other protein kinase NAK family","TKL protein kinase RIPK family","Other protein kinase AUR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase I
nsR family","Atypical protein kinase RIO family","Tyrosine protein kinase Fer family","Other protein kinase TTK family","STE protein kinase STE11 family","Tyrosine protein kinase Syk family","Tyrosine
 protein kinase Fak family","Tyrosine protein kinase Axl family","TKL protein kinase IRAK family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Alk
 family","CMGC protein kinase JNK subfamily","Other protein kinase PKR","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","TKL protein kinase MLK subfamily","TKL protein kinase LIMK su
bfamily","STE protein kinase SLK subfamily","CMGC protein kinase TAIRE subfamily","STE protein kinase MSN subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase PITSLRE subfamily",
"CAMK protein kinase QIK subfamily","Atypical protein kinase RIO2 subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","STE protein kinase MEKK2","CMGC protein kin
ase CDK7 subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MARK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Acetylcholine turnover","ATP-binding cassette transporter family","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases",Atypical,"ABCB subfamily","ABCC subfamily
","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","Myosin Light Chain Kinase (MLCK) family","STE7 family","CA
MK1 family","Cyclin-dependent kinase (CDK) family","1-phosphatidylinositol 4-kinase family","CAMK-like (CAMKL) family","RIO family","STE11 family","Type I PIP kinases (1-phosphatidylinositol-4-phospha
te 5-kinase family)","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","PEK family",
"RAF family","KHS subfamily","Unc-51-like kinase (ULK) family","Polo-like kinase (PLK) family","Mixed Lineage Kinase (MLK) family","LIM domain kinase (LISK) family","SLK subfamily","TAIRE subfamily","
MSN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor serine/threonine kinase (RSTK) family","Numb-associated kinase (NAK) family","PITSLRE subfamily","Receptor intera
cting protein kinase (RIPK) family","Aurora kinase (Aur) family","QIK subfamily","RIO2 subfamily","nmo subfamily","TTK family","NAK family","STE20 subfamily","Interleukin-1 receptor-associated kinase 
(IRAK) family","CDK7 subfamily","TAO subfamily","MARK subfamily","Type XIV RTKs: RET","Abl family","Janus kinase (JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Other PEK 
family kinases","Type XVII RTKs: ROS receptors","Type XIII RTKs: Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","Tec family","LIMK subfamily","Ty
pe III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II receptor serine/threonine kinases","Type XII RTKs: TIE family of 
angiopoietin receptors","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fer family","Syk family","Fak family","Type XI RTKs: TAM (TYRO3-","AXL
- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I receptor serine/threonine kinases","Ack family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Immune System","Extracellular matrix organization","Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Gene expression (Transcription)",Metab
olism,"Circadian Clock","Vesicle-mediated transport","Metabolism of RNA","Neuronal System",Hemostasis,"Nervous system development","Infectious disease","Cytokine Signaling in Immune system","Innate Im
mune System","Non-integrin membrane-ECM interactions",Mitotic,"MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor
 Tyrosine Kinases","Intracellular signaling by second messengers","Cellular responses to stress","RNA Polymerase II Transcription","Metabolism of lipids","Membrane Trafficking","rRNA processing","Tran
smission across Chemical Synapses","Signaling by WNT","Signaling by NODAL","Cell surface interactions at the vascular wall","Signaling by TGFB family members","Signaling by Non-Receptor Tyrosine Kinas
es","Platelet activation","signaling and aggregation","Adaptive Immune System","Axon guidance","Leishmania infection","Signaling by Interleukins","Toll-like Receptor Cascades","HIV Infection","Influen
za Infection","Mitotic G1 phase and G1/S transition","MAPK1/MAPK3 signaling","Mitotic G2-G2/M phases","Signaling by FGFR in disease","Oncogenic MAPK signaling","Fc epsilon receptor (FCERI) signaling",
"Neutrophil degranulation","Signaling by KIT in disease","Signaling by VEGF","PIP3 activates AKT signaling","Cellular Senescence","Regulation of mitotic cell cycle","Signaling by TGF-beta Receptor Com
plex in Cancer","Generic Transcription Pathway","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","trans-Golgi Network Vesic
le Budding","rRNA processing in the nucleus and cytosol","Signaling by SCF-KIT","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Beta-catenin independent WNT sig
naling","Signaling by PDGFR in disease","Clathrin-mediated endocytosis","Regulation of signaling by NODAL","Signaling by FGFR","Signaling by BMP","M Phase","Interferon Signaling","Signaling by PTK6","
Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","TCR signaling","FLT3 Signaling","RET signaling","Parasite infection","Signaling by ROBO receptors","Interleukin-2 family signali
ng","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","NS1 Mediated Effects on Host Pathways","G1 Phase","RAF/MAP kinase cascade","Leishmania parasite growth and survival","G2/M
 Transition","EPH-Ephrin signaling","Signaling by FGFR3 in disease","Signaling by RAS mutants","FCERI mediated Ca+2 mobilization","Semaphorin interactions","Drug resistance of KIT mutants","VEGF ligan
d-receptor interactions","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","PTEN Regulation","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle
 proteins","Loss of Function of SMAD2/3 in Cancer","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","PI Metabolism","Toll Like Receptor 4 (TLR4) Cascad
e","Transcriptional regulation by RUNX1","Glycerophospholipid biosynthesis","IGF1R signaling cascade","Golgi Associated Vesicle Biogenesis","Major pathway of rRNA processing in the nucleolus and cytos
ol","Signaling by FGFR2 in disease","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","Ca2+ pathway","Drug resistance of PDGFR mutants","Cargo recognition for clathrin
-mediated endocytosis","Signaling by FGFR4","Transcriptional Regulation by VENTX","Toll Like Receptor 2 (TLR2) Cascade","HIV Life Cycle","Mitotic Metaphase and Anaphase","Interferon alpha/beta signali
ng","PTK6 Down-Regulation","Bile acid and bile salt metabolism","Platelet degranulation","Generation of second messenger molecules","Negative regulation of FLT3","Leishmania phagocytosis","Role of ABL
 in ROBO-SLIT signaling","Interleukin-15 signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Inhibition of PKR","Cyclin D associate
d events in G1","Negative regulation of MAPK pathway","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","EPHB-mediated forward signaling","Signaling by FGFR3
 point mutants in cancer","Signaling downstream of RAS mutants","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant 
receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SMAD2/
3 Phosphorylation Motif Mutants in Cancer","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-mediated signalling","Synthesis of PIPs at the Golgi membrane","MyD88-independent TLR
4 cascade","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PC","IRS-related events triggered by IGF1R","FGFR2 mutant receptor activation","Signalling to ERKs","Post NM
DA receptor activation events","Imatinib-resistant PDGFR mutants","Downstream signaling of activated FGFR4","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Toll Like Receptor TLR6
:TLR2 Cascade","Late Phase of HIV Life Cycle","CRMPs in Sema3A signaling","Mitotic Anaphase","Regulation of IFNA signaling","Signalling to ERK5","Synthesis of bile acids and bile salts","FCGR3A-mediat
ed phagocytosis","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Negative feedback regulation of MAPK pathway","FCGR3A-mediate
d IL10 synthesis","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","FGFR3 mutant receptor activation","Sema4D induced cell migratio
n and growth-cone collapse","Signaling by activated point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","Recruitment of mit
otic centrosome proteins and complexes","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activated point mutants of FGFR2","Prolonged ERK activation events","Activation of RAC1 downstream of NMD
ARs","FRS-mediated FGFR4 signaling","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Separation 
of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events med
iated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Signaling by act
ivated point mutants of FGFR3","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","PI5P Regulates TP53 Acetylation","IKK complex recruitment medi
ated by RIP1","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation","HIV Transcription Elongation","p38MAPK events","Activation of the AP-1 family of transcription factors","APC-Cdc
20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,FGF1,FGFR1,FGFR3,FLT1,FLT4,ITK,KDR,KIT,PDGFRA,PDGFRB,SH2B3}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{AKOS015918055,"Pazopanib hydrochloride",635702-64-6,635702646,"635702 64 6","pazopanib HCl",Votrient,"Pazopanib (Hydrochloride)",UNII-33Y9ANM545,UNII33Y9ANM545,"UNII 33Y9ANM545","Pazopanib HCl (GW786
034 HCl)",GW786034B,pazopanib,737754,S1035,"NSC 737754","Pazopanib Hydrochloride"}

> <pdid>
PD003339

> <targets>
{VEGFR,VEGFR-PDGFR,Autophagy,c-Kit,FGFR,PDGFR,c-Fms}

> <classes>
{Tyrosine kinase inhibitor,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46864002,11525740}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 N   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
   -9.5917   -0.3423    0.0000 C   0  0
  -10.2398   -1.6952    0.0000 N   0  0
  -11.7353   -1.8104    0.0000 C   0  0
  -12.5829   -0.5728    0.0000 N   0  0
  -11.9349    0.7800    0.0000 C   0  0
  -12.5066    2.1659    0.0000 N   0  0
  -11.3644    3.1382    0.0000 C   0  0
  -10.0868    2.3524    0.0000 C   0  0
   -8.6999    2.9240    0.0000 Cl  0  0
  -10.4394    0.8952    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 13  5  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 20  1  0
 29 24  2  0
M  END
> <name>
CCI_2022

> <id>
30128

> <plate>
HYCPK24645

> <well>
K13

> <supplier_cmpd_name>
R-10015

> <ctcr_id>
15821

> <supplier_cmpd_id>
HY-120097

> <smiles>
COC(=O)c1ccc2[nH]c(nc2c1)C3CCN(CC3)c4ncnc5[nH]cc(Cl)c45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120097,R-10015,R-10015}

> <pdid>
PD054627

> <targets>
{LIM Kinase (LIMK),Reverse Transcriptase}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
   11.8130   -1.5268    0.0000 Cl  0  0
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8036   -3.1167    0.0000 O   0  0
    4.8090   -5.7153    0.0000 O   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0629   -7.0113    0.0000 C   0  0  2  0  0  0
    8.5630   -7.0113    0.0000 C   0  0
    9.3130   -8.3103    0.0000 O   0  0
    8.5631   -9.6094    0.0000 C   0  0
    7.0631   -9.6094    0.0000 C   0  0
    6.3130   -8.3104    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -7.6028    1.7703    0.0000 N   0  0
   -9.0700    1.4667    0.0000 C   0  0
  -10.0689    2.5867    0.0000 C   0  0
  -11.5383    2.2848    0.0000 C   0  0
  -12.5344    3.4063    0.0000 C   0  0
  -12.0613    4.8297    0.0000 C   0  0
  -10.5920    5.1317    0.0000 C   0  0
  -10.1189    6.5551    0.0000 F   0  0
   -9.5959    4.0102    0.0000 C   0  0
   -6.9880    3.1385    0.0000 N   0  0
   -5.4967    2.9766    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 29  1  0
 27 36  1  0
 36 37  2  0
 37 38  1  0
 38 26  1  0
 38 39  2  0
 39 23  1  0
 21 40  1  0
 40  3  2  0
 40 17  1  0
M  END
> <name>
CCI_2022

> <id>
30129

> <plate>
HYCPK24645

> <well>
M18

> <supplier_cmpd_name>
BMS-599626 (Hydrochloride)

> <ctcr_id>
6855

> <supplier_cmpd_id>
HY-12010

> <smiles>
Cl.Cc1c(NC(=O)OC[C@@H]2COCCN2)cn3NC=NC(=Nc4ccc5n(Cc6cccc(F)c6)ncc5c4)c13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MS59962,"MS 59962",873837-23-1,873837231,"873837 23 1","BMS-599626 Hydrochloride","BMS599626 Hydrochloride","BMS 599626 Hydrochloride","AC480 HCl","BMS-599626 (Hydrochloride)","BMS599626 (Hydrochlori
de)","BMS 599626 (Hydrochloride)",BMS-599626,BMS599626,S1056}

> <pdid>

> <targets>
{HER1/2/4,EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46930994}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
   -4.8193    4.6606    0.0000 N   0  0
   -6.2465    5.0614    0.0000 C   0  0
   -6.2885    6.5608    0.0000 C   0  0
   -4.8755    7.0641    0.0000 N   0  0
   -3.9602    5.8758    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 14  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
M  END
> <name>
CCI_2022

> <id>
30130

> <plate>
HYCPK24634

> <well>
A20

> <supplier_cmpd_name>
IOX4

> <ctcr_id>
14060

> <supplier_cmpd_id>
HY-120110

> <smiles>
CC(C)(C)OC(=O)c1ccc(nc1)N2NC=C(C2=O)n3ccnn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120110,IOX4,IOX4}

> <pdid>
PD017301

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
   10.3831   -6.0194    0.0000 C   0  0
    9.0864   -5.2653    0.0000 N   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    6.4930   -3.7570    0.0000 N   0  0
    6.4884   -5.2570    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7483    0.0000 C   0  0
    2.6048    1.5025    0.0000 C   0  0
    2.6096    3.0025    0.0000 C   0  0
    3.9110    3.7484    0.0000 N   0  0
    5.2077    2.9942    0.0000 C   0  0
    5.2029    1.4942    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
M  END
> <name>
CCI_2022

> <id>
30131

> <plate>
HYCPK24644

> <well>
B11

> <supplier_cmpd_name>
MW-150

> <ctcr_id>
15630

> <supplier_cmpd_id>
HY-120111

> <smiles>
CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MW01-18-150SRM,HY-120111,MW-150,MW-150}

> <pdid>
PD120148

> <targets>
{Autophagy,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0  2  0  0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -2.2737   -3.8235    0.0000 C   0  0
   -2.8432   -5.2111    0.0000 C   0  0
   -4.3298   -5.4118    0.0000 C   0  0
   -5.2468   -4.2247    0.0000 C   0  0
   -4.6773   -2.8370    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5954    3.5619    0.0000 C   0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  6
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
 29 11  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
30132

> <plate>
HYCPK24638

> <well>
G22

> <supplier_cmpd_name>
Metarrestin

> <ctcr_id>
14847

> <supplier_cmpd_id>
HY-120118

> <smiles>
O[C@@H]1CC[C@H](CC1)N2C=Nc3c(C2=N)c(c4ccccc4)c(c5ccccc5)n3Cc6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML246,HY-120118,Metarrestin,Metarrestin}

> <pdid>
PD015908

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
   -6.5529  -10.5899    0.0000 C   0  0
   -5.0856  -10.2783    0.0000 N   0  0
   -4.0821  -11.3932    0.0000 C   0  0
   -2.6148  -11.0816    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 N   0  0
   -3.1545   -8.5402    0.0000 C   0  0
   -4.6218   -8.8518    0.0000 C   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -1.3010    3.7516    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -7.7952    2.9937    0.0000 Cl  0  0
   -5.1971    2.9990    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 31  1  0
 14 38  2  0
 38 10  1  0
 38 39  1  0
M  END
> <name>
CCI_2022

> <id>
30133

> <plate>
HYCPK24639

> <well>
E17

> <supplier_cmpd_name>
SU11274

> <ctcr_id>
4849

> <supplier_cmpd_id>
HY-12014

> <smiles>
CN1CCN(CC1)C(=O)c2c(C)[nH]c(C=C3C(=O)Nc4ccc(cc34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2C

> <pd_targets>
{PTK2B,RORC,MET,RECQL,CCNE1,CDK2,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Kinase,"Nuclear receptor",Reader,"Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"TK protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","CMGC protein kinase group","Tyrosine protein kinase Fak family","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase Met family","CMGC protein 
kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Nuclear hormone receptors","Receptor kinases","1F. Retinoic acid-related orphans","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kin
ases (RTKs)","Fak family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Developmental Biology","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Nervous system development","Signaling by Interleuki
ns","Generic Transcription Pathway","Axon guidance","Interleukin-2 family signaling","Transcriptional regulation by RUNX3","Semaphorin interactions","Interleukin-2 signaling","RUNX3 Regulates Immune R
esponse and Cell Migration","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"hepatocyte growth factor receptor inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{U11274(PKISU11274,HMS3295E03,HMS3654C17,NCGC00165902-02,NCGC0016590202,FT-0700347,FT0700347,SW219453-1,SW2194531,Q27163250,T6154,"EMD 448101",S1080,SU11274,448101,SU11274(PKI-SU11274),"SU 11274"}

> <pdid>
PD003569

> <targets>
{c-Met,c-MET}

> <classes>
{}

> <pubchem_cids>
{53396327}

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  1  0            999 V2000
   10.4045   -5.9823    0.0000 C   0  0
    9.1031   -5.2364    0.0000 C   0  0
    7.8064   -5.9905    0.0000 C   0  0
    6.5050   -5.2446    0.0000 C   0  0
    5.2084   -5.9988    0.0000 C   0  0
    6.5002   -3.7446    0.0000 C   0  0
    7.7969   -2.9905    0.0000 C   0  0
    7.7922   -1.4905    0.0000 C   0  0
    9.0983   -3.7364    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.8141    2.0807    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.3947    1.7665    0.0000 C   0  0
   -1.7758    3.1329    0.0000 C   0  0
   -0.2851    2.9666    0.0000 C   0  0  2  0  0  0
    0.6870    2.7320    0.0000 O   0  0
   -0.7500    4.3800    0.0000 C   0  0
   -1.1962    5.8121    0.0000 F   0  0
    0.2670    5.4825    0.0000 F   0  0
   -2.2141    4.7101    0.0000 C   0  0
   -3.6774    5.0400    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.0000   -7.5000    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 13  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  3  0
 20 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 33  1  0
 39 40  2  3
 40 16  1  0
 40 30  1  0
M  END
> <name>
CCI_2022

> <id>
30134

> <plate>
HYCPK24640

> <well>
L5

> <supplier_cmpd_name>
EC359

> <ctcr_id>
15224

> <supplier_cmpd_id>
HY-120142

> <smiles>
Cc1cc(C)c(c(C)c1)c2ccc(cc2)[C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C#C)[C@@H]5CCC6=CC(=O)CCC6=C35

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120142,EC359,EC359}

> <pdid>
PD127563

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -6.4964   -5.2441    0.0000 N   0  0
   -5.1956   -5.9927    0.0000 C   0  0
   -3.8979   -5.2405    0.0000 O   0  0
   -5.1925   -7.4935    0.0000 C   0  0
   -6.4916   -8.2436    0.0000 C   0  0
   -6.4916   -9.7436    0.0000 C   0  0
   -5.1926  -10.4936    0.0000 C   0  0
   -3.8935   -9.7436    0.0000 C   0  0
   -2.5945  -10.4936    0.0000 O   0  0
   -3.8935   -8.2436    0.0000 C   0  0
   -2.5945   -7.4936    0.0000 O   0  0
   -5.2004   -2.9933    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
 14 26  2  0
 26 10  1  0
  6 27  2  0
 27  2  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30135

> <plate>
HYCPK24638

> <well>
G14

> <supplier_cmpd_name>
MST-312

> <ctcr_id>
8306

> <supplier_cmpd_id>
HY-120145

> <smiles>
Oc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(O)c3O)c2)c1O

> <pd_targets>
{TERT}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Telomerase Inhibitor IX",368449-04-1,368449041,CHEMBL2170856,"N-(3-((2,3-dihydroxybenzoyl)amino)phenyl)-2,3-dihydroxybenzamide","N(3((2,3dihydroxybenzoyl)amino)phenyl)2,3dihydroxybenzamide","N-(3-((
(2,3-dihydroxyphenyl)-oxomethyl)amino)phenyl)-2,3-dihydroxybenzamide","N(3(((2,3dihydroxyphenyl)oxomethyl)amino)phenyl)2,3dihydroxybenzamide",Benzamide,N,N'-1,N'1,3-phenylenebi,3phenylenebi,M3949,MST-
312}

> <pdid>
PD003503

> <targets>
{Telomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{10385095}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <name>
CCI_2022

> <id>
30136

> <plate>
HYCPK24642

> <well>
G12

> <supplier_cmpd_name>
Iniparib

> <ctcr_id>
2716

> <supplier_cmpd_id>
HY-12015

> <smiles>
NC(=O)c1ccc(I)c(c1)[N+]([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{SI20,4-Iodo-3-nitrobenzamide,4Iodo3nitrobenzamide,Iniparib,160003-66-7,160003667,BSI-201,BSI201,"Iniparib (BSI-201)","Iniparib (BSI201)","BSI 201","Benzamide, 4-iodo-3-nitro-","Benzamide, 4iodo3nitro
",SAR240550,IND-71677,IND71677,UNII-2ZWI7KHK8F,UNII2ZWI7KHK8F,NSC-746045,NSC746045,2ZWI7KHK8F,4-iodo-3-nitro-benzamide,4iodo3nitrobenzamide,NIBA,INO2BA,"Iniparib (USAN:INN)",4tki,SAR-2,SAR2,T6224,S108
7}

> <pdid>
PD011149

> <targets>
{PARP,Influenza Virus}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9796068}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 F   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 P   0  0
   -5.1916   -6.0066    0.0000 O   0  0
   -2.5938   -6.0017    0.0000 O   0  0
   -3.8913   -6.7539    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 F   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 10 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  2  1  0
 19  7  1  0
M  END
> <name>
CCI_2022

> <id>
30137

> <plate>
HYCPK24635

> <well>
L7

> <supplier_cmpd_name>
DiFMUP

> <ctcr_id>
14404

> <supplier_cmpd_id>
HY-120166

> <smiles>
CC1=CC(=O)Oc2c(F)c(OP(=O)(O)O)c(F)cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"6,8-Difluoro-4-methylumbelliferyl phosphate",HY-120166,DiFMUP,DiFMUP}

> <pdid>
PD157062

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
   17.7891    1.1270    0.0000 H   0  3
   15.2891    1.1270    0.0000 H   0  3
   12.7891    1.1270    0.0000 Cl  0  5
   10.2891    1.1270    0.0000 Cl  0  5
    7.7884    1.5181    0.0000 Cl  0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 27 22  1  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
CCI_2022

> <id>
30138

> <plate>
HYCPK24639

> <well>
N12

> <supplier_cmpd_name>
Vatalanib (dihydrochloride)

> <ctcr_id>
5592

> <supplier_cmpd_id>
HY-12018

> <smiles>
[H+].[H+].[Cl-].[Cl-].Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1

> <pd_targets>
{KDR,FLT4,FLT1,KIT,PDGFRA,CDK19,CIT,FRK,PDGFRB,RET,HLA-A,EGFR,PTK6,STK3,RPS6KB1,MAP3K20,DDR1,CDK8,CSF1R,MAP3K19}

> <pathway_gtopdb>
{Enzyme,"Surface antigen",Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","AGC protein kinase group","STE protein kinase group","TKL protein kinase group","Tyrosine prote
in kinase VEGFR family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","Tyrosine protein kinase Src family","Tyrosine protein kinase Ret famil
y","Tyrosine protein kinase EGFR family","STE protein kinase STE20 family","AGC protein kinase RSK family","TKL protein kinase MLK family","Tyrosine protein kinase DDR family","STE protein kinase STE1
1 family","CMGC protein kinase CDK8 subfamily","AGC protein kinase CRIK subfamily","STE protein kinase MST subfamily","AGC protein kinase p70 subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Ster
ile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","DMPK family","STE20 family","RSK family","TKL: Tyrosine kinase-like","Receptor tyrosine kinases (
RTKs)","CDK8 subfamily","Other DMPK family kinases","Non-receptor tyrosine kinases (nRTKs)","MST subfamily","p70 subfamily","Mixed Lineage Kinase (MLK) family","STE20 subfamily","Type IV RTKs: VEGF (v
ascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor famil
y","MLK subfamily","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Developmental Biology","Immune System","Cell Cycle","Extracellular matrix organization","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kin
ases","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Signaling by Rho GTPases","Intracellular signaling by second messengers","Nervous syste
m development","Adaptive Immune System","Signaling by GPCR",Mitotic,"Signaling by Hippo","MTOR signalling","Non-integrin membrane-ECM interactions","RNA Polymerase II Transcription","Signaling by VEGF
","Signaling by KIT in disease","Signaling by PDGFR in disease","Regulation of lipid metabolism by PPARalpha","RHO GTPase Effectors","PIP3 activates AKT signaling","Axon guidance","Class I MHC mediate
d antigen processing & presentation","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","mTORC1-mediated signalling","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","V
EGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","PPARA activates gene expression","RHO GTPases activate CIT","PTEN Regulati
on","Negative regulation of the PI3K/AKT network","RET signaling","Antigen processing-Cross presentation","G alpha (q) signalling events","G1 Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Canc
er","Transcriptional Regulation by VENTX","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutant
s","Regulation of PTEN stability and activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Endosomal/Vacuolar pathway","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated eve
nts in G1","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR,FLT1,FLT4,KDR,PDGFRB}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{"Vatalanib dihydrochloride",212141-51-0,212141510,"Vatalanib 2HCl","Vatalanib (PTK787) 2HCl","Vatalanib HCl","N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine dihydrochloride","N(4Chloroph
enyl)4(pyridin4ylmethyl)phthalazin1amine dihydrochloride",PTK/ZK,CGP-79787D,CGP79787D,"Vatalanib (dihydrochloride)",NCGC,S1101,Vatalanib}

> <pdid>
PD008695

> <targets>
{VEGFR-PDGFR,VEGFR,c-Kit,Apoptosis}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{22386467}

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -6.5006   -3.7261    0.0000 O   0  0
   -5.1903   -1.4821    0.0000 N   0  0
   -6.4859   -0.7245    0.0000 C   0  0
   -6.4808    0.7755    0.0000 C   0  0
   -7.7773    1.5300    0.0000 C   0  0
   -9.0789    0.7845    0.0000 C   0  0
   -9.0841   -0.7155    0.0000 C   0  0
   -7.7877   -1.4700    0.0000 C   0  0
  -10.3760    1.5394    0.0000 S   0  0
  -11.6774    0.7935    0.0000 O   0  0
  -10.3810    0.0395    0.0000 O   0  0
  -10.3718    3.0403    0.0000 C   0  0
   -9.0706    3.7866    0.0000 C   0  0
   -9.0663    5.2866    0.0000 C   0  0
  -10.3632    6.0403    0.0000 C   0  0
  -11.6644    5.2939    0.0000 C   0  0
  -11.6687    3.7939    0.0000 C   0  0
  -12.9705    3.0472    0.0000 C   0  0
  -14.2679    3.8001    0.0000 C   0  0
  -12.9743    1.5472    0.0000 C   0  0
  -14.2713    2.3003    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2088   -5.9860    0.0000 O   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 13 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 11  1  0
 40 41  1  0
M  END
> <name>
CCI_2022

> <id>
30139

> <plate>
HYCPK24640

> <well>
J19

> <supplier_cmpd_name>
TW-37

> <ctcr_id>
1673

> <supplier_cmpd_id>
HY-12020

> <smiles>
CC(C)c1ccccc1Cc2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)c4ccccc4C(C)(C)C)c(O)c(O)c2O

> <pd_targets>
{BCL2,BCL2L1,MCL1}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Nucleotide-binding domain","le
ucine rich repeat containing receptor (NLR) signaling pathways","FLT3 signaling in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interle
ukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
{BCL2,BCL2L1,MCL1}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{CHEMBL217354,MFCD17010275,TW-37,TW37,877877-35-5,877877355,"tw 37",UNII-FQ8NY4LUO5,UNIIFQ8NY4LUO5,FQ8NY4LUO5,cc-342,cc342,MLS006010425,SCHEMBL687266,CHEBI:95008,DTXSID10466395,BCPP000030,HMS3651I03,"
TW 37;TW37",TW-37/TW37,TW37/TW37,AMY20584,BCP27702,EX-A2173,EXA2173,ABP000129,BDBM50196032,s1121,ZINC294,T6281,S1121}

> <pdid>
PD003476

> <targets>
{Bcl-2,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{11455910}

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  2  0  0  0
   -5.2029    2.9932    0.0000 C   0  0
   -5.1977   -0.0068    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -10.3851   -3.0190    0.0000 C   0  0
  -11.6810   -3.7743    0.0000 F   0  0
   -9.0832   -3.7641    0.0000 F   0  0
  -10.3792   -4.5190    0.0000 F   0  0
  -12.9906   -1.5249    0.0000 N   0  3
  -12.9880   -3.0249    0.0000 O   0  5
  -14.2912   -0.7776    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  2  0
 31  5  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
CCI_2022

> <id>
30140

> <plate>
HYCPK24635

> <well>
F21

> <supplier_cmpd_name>
GTx-007

> <ctcr_id>
7455

> <supplier_cmpd_id>
HY-12023

> <smiles>
CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{Andarine,401900-40-1,401900401,GTX-007,GTX007,"Andarine (GTX-007)","Andarine (GTX007)",UNII-7UT2HAH49H,UNII7UT2HAH49H,7UT2HAH49H,CHEMBL125236,"S-4 cpd","S4 cpd",ANDARINE;S4,Andarine/,(S)-Andarine,(S)
Andarine,h_166_andarine_s4,h166andarines4,h-166-andarine-s4,"h 166 andarine s4","Andarine - GTX-007","Andarine  GTX007","ANDARINE (S4)","SARM S-4","SARM S4",cc-483,cc483,MLS006010738,"GTx 007",Nonster
,S1140}

> <pdid>
PD005198

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
{9824562}

$$$$
CCI_2022
  SciTegic11012413012D

 45 45  0  0  1  0            999 V2000
    9.2217    1.4812    0.0000 Cl  0  0
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  1  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 N   0  0
    0.2017    6.3663    0.0000 C   0  0
    1.4984    7.1219    0.0000 C   0  0
    1.4934    8.6227    0.0000 N   0  0
    2.7895    9.3778    0.0000 C   0  0
    0.1917    9.3679    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -1.0900   -1.9100    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    0.1702   -4.1842    0.0000 C   0  0  2  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  1  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    1.4909   -6.4149    0.0000 O   0  0
    0.6354   -4.4107    0.0000 N   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  2  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  1  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 31 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40  4  1  0
 40 41  1  6
 36 42  1  0
 24 43  1  0
 20 44  1  0
 44  9  1  0
 44 45  2  0
M  END
> <name>
CCI_2022

> <id>
30141

> <plate>
HYCPK24645

> <well>
J21

> <supplier_cmpd_name>
Alvespimycin (hydrochloride)

> <ctcr_id>
7412

> <supplier_cmpd_id>
HY-12024

> <smiles>
Cl.CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O

> <pd_targets>
{HSP90AA1,HSP90B1,HSP90AB1,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Cellular responses to external stimuli",Mitotic,"Cytokine Signaling in Immune system","Cellular responses to stress","Mitotic G2-G2/M phases","Signaling by Interleukins"
,"Cellular response to hypoxia","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Centrosome maturation","The r
ole of GTSE1 in G2/M progression after G2 checkpoint","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{"7DMAG (ALVESPIMYCIN) HC","Alvespimycin hydrochloride",467214-21-7,467214217,"Alvespimycin HCl","NSC 707545",UNII-612K359T69,UNII612K359T69,KOS-1022,KOS1022,"Alvespimycin (hydrochloride)",17DMAG,"Alv
espimycin hydrochloride (USAN)",BMS-826476,BMS826476,612K359T69,"17-DMAG (Alvespimycin) HCl","17DMAG (Alvespimycin) HCl",17,S1142}

> <pdid>
PD007279

> <targets>
{HSP,Apoptosis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9852573}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7600   -9.1707    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
    0.6478  -12.3277    0.0000 N   0  0
    2.1173  -12.6328    0.0000 C   0  0
    2.5905  -14.0562    0.0000 C   0  0
    4.0598  -14.3582    0.0000 C   0  0
    5.0560  -13.2368    0.0000 N   0  0
    4.5828  -11.8133    0.0000 C   0  0
    3.1136  -11.5114    0.0000 C   0  0
    1.1765   -9.7848    0.0000 C   0  0
    0.7083   -8.3597    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11  6  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  1  0
 24 25  2  0
 25 13  1  0
M  END
> <name>
CCI_2022

> <id>
30142

> <plate>
HYCPK24645

> <well>
J17

> <supplier_cmpd_name>
Serdemetan

> <ctcr_id>
3815

> <supplier_cmpd_id>
HY-12025

> <smiles>
C(Cc1c[nH]c2ccccc12)Nc3ccc(Nc4ccncc4)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MDM2}

> <broad_moa>
{"MDM inhibitor"}

> <synonyms>
{Serdemetan,881202-45-5,881202455,"N1-(2-(1H-Indol-3-yl)ethyl)-N4-(pyridin-4-yl)benzene-1,4-diamine","N1(2(1HIndol3yl)ethyl)N4(pyridin4yl)benzene1,4diamine",JNJ-26854165,JNJ26854165,"JNJ-26854165 (Ser
demetan)","JNJ26854165 (Serdemetan)","JNJ 26854165",UNII-ID6YB4W3V8,UNIIID6YB4W3V8,ID6YB4W3V8,C21H20N4,1-N-(2-(1H-indol-3-yl)ethyl)-4-N-pyridin-4-ylbenzene-1,1N(2(1Hindol3yl)ethyl)4Npyridin4ylbenzene1
,T2243,16259,S1172,serdemetan,"JNJ 26854165 (Serdemetan)"}

> <pdid>
PD011105

> <targets>
{E3 Ligase,p53,Apoptosis,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11609586}

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   10.2954    2.2466    0.0000 N   0  0
   10.2980    0.7466    0.0000 C   0  0
    8.9994   -0.0057    0.0000 S   0  0
    7.6981    0.7421    0.0000 C   0  0
    7.6981    2.2421    0.0000 C   0  0
    6.3990    2.9921    0.0000 C   0  0
    5.1000    2.2421    0.0000 C   0  0
    5.1000    0.7421    0.0000 C   0  0
    6.3990   -0.0079    0.0000 C   0  0
    6.3990   -1.5079    0.0000 N   0  0
   11.5993   -0.0011    0.0000 C   0  0
   11.6020   -1.5020    0.0000 C   0  0
   11.6046   -3.0020    0.0000 N   0  0
   12.8980    0.7511    0.0000 C   0  0
   12.8954    2.2520    0.0000 C   0  0
   12.8928    3.7520    0.0000 N   0  0
   14.1993    0.0034    0.0000 C   0  0
   14.2019   -1.4966    0.0000 N   0  0
   15.4980    0.7557    0.0000 S   0  0
   16.7993    0.0079    0.0000 C   0  0
   16.7994   -1.4921    0.0000 C   0  0
   18.0985   -2.2421    0.0000 C   0  0
   19.3975   -1.4921    0.0000 C   0  0
   19.3974    0.0079    0.0000 C   0  0
   18.0984    0.7579    0.0000 C   0  0
   18.0984    2.2579    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  1  0
 18 19  3  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
30143

> <plate>
HYCPK24644

> <well>
N19

> <supplier_cmpd_name>
U0126-EtOH

> <ctcr_id>
7093

> <supplier_cmpd_id>
HY-12031

> <smiles>
CCO.N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{U0126-EtOH,U0126EtOH,1173097-76-1,1173097761,U0126.EtOH,U0126,"U0126 Ethanol","U0126 ethanolate","U0126 monoethanolate",MLS006011056,SCHEMBL15668021,SCHEMBL15668023,CHEBI:90692,AOB5257,DTXSID20585283
,EX-A958,EXA958,C18H16N6S2.C2H6O,UO126,2776AH,AKOS027257254,CS-0173,CS0173,AS-56173,AS56173,H,S1102}

> <pdid>
PD014850

> <targets>
{MEK,Autophagy,"Influenza Virus",Mitophagy}

> <classes>
{Anti-infection,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{16220066}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
    1.2211    6.8711    0.0000 C   0  0
   -0.2851    7.4666    0.0000 C   0  0  1  0  0  0
    0.7318    8.5693    0.0000 O   0  0
   -1.7759    7.6329    0.0000 C   0  0
   -2.3947    6.2665    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0  1  0  0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 15 14  1  6
 15  9  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  5  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
30144

> <plate>
HYCPK24642

> <well>
H10

> <supplier_cmpd_name>
2-Methoxyestradiol

> <ctcr_id>
7464

> <supplier_cmpd_id>
HY-12033

> <smiles>
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O

> <pd_targets>
{TUBB2B,LMNA,SHBG,KMT2A,MEN1,GMNN,TUBA1A,GAA,MAPT,AMPC,NFO,PMP22,BLM,CYP1B1,CYP1A1,MTOR,LEF,CYP3A4,CYP1A2}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Secreted protein","Epigenetic regulator","Unclassified protein",Enzyme,"Other cytosolic protein",Reader,Hydrolase,"Cytochrome P450",Kinase,Bromodomain,"C
ytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Atypical protein kinase group","Cytochrome P450 1B1","Cytochrome P450 1A1","Atypical protein kinase P
IKK family","Atypical protein kinase FRAP subfamily",Protease,"Metallo protease","Cytochrome P450 family 3","Metallo protease MAE clan","Cytochrome P450 family 3A","Metallo protease M34 family","Cytoc
hrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","Cytochrome P450","Kinases (EC 2.7.x.x)","CYP1 family",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","CYP3 family"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Neuronal System","Developmental Biology","DNA Repair",Metabolism,"Gene expression (Transcription)",Mitotic,"Diseases of metabolism","Transmission across Chemical Synapses","Nerv
ous system development","DNA Double-Strand Break Repair","Biological oxidations","RNA Polymerase II Transcription","M Phase","Mitotic G1 phase and G1/S transition","Diseases of carbohydrate metabolism
","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Phase I - Functionalization of compound
s","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","G1/S Transition","Glycogen storage diseases","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombi
nation (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","Mitotic Anaphase","Activation of the pre-replicative complex","Glyco
gen storage disease type II (GAA)","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Endogenous sterols",Xenobiotics,"Regulation of TP53 Activity","Nuclear Envelope 
(NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Sealing of the nuclear envelope (NE) by ESCRT-I
II","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Infectious disease","Metabolism of lipids","Up
take and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins",
"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{COMT,CYP19A1,CYP1A1,CYP1B1,HIF1A,TUBB}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{2-Methoxyestradiol,2Methoxyestradiol,362-07-2,362072,Panzem,2-Methoxyestradiol-17beta,2Methoxyestradiol17beta,"2-Hydroxyestradol 2-methyl ether","2Hydroxyestradol 2methyl ether",2-ME2,2ME2,2-MeOE2,2M
eOE2,"Estradiol, 2-methoxy-","Estradiol, 2methoxy","2-Methoxyestradiol (2-MeOE2)","2Methoxyestradiol (2MeOE2)","2-Hydroxyestradiol 2-methyl ether","2Hydroxyestradiol 2methyl ether",2-methoxy-17beta-es
tradiol,2methoxy17betaestradiol,2-Methoxyestra-,2Methoxyestra,S1233}

> <pdid>
PD008759

> <targets>
{HIF,Apoptosis,Autophagy,Endogenous Metabolite,Microtubule/Tubulin,Reactive Oxygen Species}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Cytoskeleton,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{66414}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    7.7795   -7.5156    0.0000 C   0  0
    7.7840   -6.0157    0.0000 O   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 O   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 N   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -4.2452   -7.0125    0.0000 C   0  0
   -5.6840   -7.4366    0.0000 O   0  0
   -3.1582   -8.0475    0.0000 O   0  0
   -3.5099   -9.5057    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 24 35  1  0
 35 21  1  0
 35 36  2  0
 36 12  1  0
M  END
> <name>
CCI_2022

> <id>
30145

> <plate>
HYCPK24643

> <well>
F21

> <supplier_cmpd_name>
WYE-354

> <ctcr_id>
434

> <supplier_cmpd_id>
HY-12034

> <smiles>
COC(=O)Nc1ccc(cc1)c2nc(N3CCOCC3)c4cnn(C5CCN(CC5)C(=O)OC)c4n2

> <pd_targets>
{MTOR,MAPKAP1,MLST8,RICTOR,RPTOR,PIK3CA,PIK3CG}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Gener
ic Transcription Pathway","Signaling by FGFR in disease","Phospholipid metabolism","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","PI Metabolism","Regulation of TP53 Activity","F
GFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradatio
n"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{WYE-354,WYE354,1062169-56-5,1062169565,"WYE 354","pyrazolo pyrimidine, 19",cc-506,cc506,MLS006011008,SCHEMBL300431,CHEMBL561708,GTPL9361,BDBM35587,CHEBI:94742,DTXSID00657912,C24H29N7O5,HMS3654N09,BCP
02898,ZINC43013490,CCG-264882,CCG264882,CS-0183,CS0183,SB19260,NCGC00242484-01,NCGC0024248401,NCGC0,T6731,S1266}

> <pdid>
PD011035

> <targets>
{mTOR,Apoptosis,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Apoptosis,Autophagy}

> <pubchem_cids>
{44219749}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -2.6918    6.1103    0.0000 N   0  0
   -3.1555    7.5368    0.0000 N   0  0
   -4.6547    7.5362    0.0000 C   0  0
   -5.6586    8.6508    0.0000 C   0  0
   -7.1258    8.3387    0.0000 C   0  0
   -7.5891    6.9120    0.0000 C   0  0
   -6.5852    5.7975    0.0000 N   0  0
   -5.1180    6.1096    0.0000 N   0  0
   -9.0570    6.5997    0.0000 C   0  0
  -10.0627    7.7126    0.0000 C   0  0
  -11.5294    7.3982    0.0000 C   0  0
  -11.9904    5.9708    0.0000 C   0  0
  -10.9848    4.8578    0.0000 C   0  0
   -9.5181    5.1723    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28  6  1  0
 28 29  2  0
 29  3  1  0
M  END
> <name>
CCI_2022

> <id>
30146

> <plate>
HYCPK24639

> <well>
O20

> <supplier_cmpd_name>
AMG-208

> <ctcr_id>
6105

> <supplier_cmpd_id>
HY-12035

> <smiles>
COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1

> <pd_targets>
{MET,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","TK protein kinase group","Cytochrome P450 family 3A","Tyrosine protein kinase Met family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP3 family","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) recept
or family"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Nervous system development","Metabolism of lipids","Axon guidance","Biosynthesis of specialized proresolving mediators (SPMs)","Semaphorin interactions","Biosynthe
sis of DHA-derived SPMs","Sema4D in semaphorin signaling","Biosynthesis of maresins","Sema4D mediated inhibition of cell attachment and migration","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{MET}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{MG20,AMG-208,AMG208,1002304-34-8,1002304348,"AMG 208",UNII-Y2SR66P7VM,UNIIY2SR66P7VM,Y2SR66P7VM,CHEBI:90626,C22H17N5O2,"Triazolopyridazine, 4",3cd8,cc-218,cc218,CHEMBL496102,SCHEMBL9910136,BDBM24470,
AMG-208/AMG208,AMG208/AMG208,DTXSID70143039,QCR-184,QCR184,BCP01384,EX-A4656,EXA4656,ABP000136,NSC766288,NSC801016,T6260,S1316}

> <pdid>
PD004808

> <targets>
{c-Met,c-Met/HGFR,"Cytochrome P450"}

> <classes>
{Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24864821}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   13.5834   -6.3961    0.0000 C   0  0
   12.7074   -5.1786    0.0000 N   0  0
   13.3242   -3.8113    0.0000 C   0  0
   11.2140   -5.3276    0.0000 C   0  0
   10.5971   -6.6949    0.0000 O   0  0
   10.3374   -4.1094    0.0000 C   0  0
    8.8466   -4.2581    0.0000 N   0  0
    7.8464   -3.1402    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.6262   -5.2383    0.0000 C   0  0
    8.0924   -5.5548    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
30147

> <plate>
HYCPK24638

> <well>
G10

> <supplier_cmpd_name>
BI-1347

> <ctcr_id>
14839

> <supplier_cmpd_id>
HY-120350

> <smiles>
CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120350,BI-1347,BI-1347}

> <pdid>
PD078645

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    0.9513   -6.4982    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 23  1  0
 23 12  1  0
 23 24  2  0
 24  9  1  0
M  END
> <name>
CCI_2022

> <id>
30148

> <plate>
HYCPK24643

> <well>
H3

> <supplier_cmpd_name>
GSK1059615

> <ctcr_id>
1948

> <supplier_cmpd_id>
HY-12036

> <smiles>
O=C1NC(=O)C(S1)=Cc2ccc3nccc(c4ccncc4)c3c2

> <pd_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{"PI3K inhibitor GS1059615",HMS3295M21,HMS3654N17,BCP02498,AKOS026750445,NCGC00346509-01,NCGC0034650901,FT-0669060,FT0669060,T2357,S1360,GSK-1059615,GSK1059615}

> <pdid>
PD003556

> <targets>
{mTOR,PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{71317162}

$$$$
CCI_2022
  SciTegic11012413012D

 32 32  0  0  0  0            999 V2000
    5.0973    2.6188    0.0000 Na  0  3
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9978    2.9845    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -9.0964    5.2395    0.0000 N   0  0
   -7.7956    5.9881    0.0000 C   0  0
   -7.7926    7.4889    0.0000 C   0  0
   -6.4925    8.2371    0.0000 O   0  0
   -9.0903    8.2412    0.0000 O   0  5
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  2  0
 28 16  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  4  1  0
M  CHG  2   1   1  27  -1
M  END
> <name>
CCI_2022

> <id>
30149

> <plate>
HYCPK24643

> <well>
H7

> <supplier_cmpd_name>
Rigosertib (sodium)

> <ctcr_id>
3918

> <supplier_cmpd_id>
HY-12037

> <smiles>
[Na+].COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N0191,"Rigosertib (sodium)","ON-019190 (sodium)","ON019190 (sodium)",MLS006011061,CHEMBL3392806,DTXSID10974682,HMS3651K09,AKOS030241368,"Rigosertib Sodium(Random Configuration)",NCGC00346511-01,NCGC0
034651101,AK174893,SMR004703704,FT-0773489,FT0773489,T6070,S1362,Rigosertib,ON-01910,"Rigosertib (ON-01910)"}

> <pdid>

> <targets>
{PLK,Apoptosis,PI3K,Polo-like Kinase (PLK)}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{73265218}

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.8073   -5.7196    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0551   -4.4171    0.0000 O   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
   -0.6936   -4.0776    0.0000 C   0  0
   -0.2329   -5.5051    0.0000 O   0  0
   -2.1611   -3.7632    0.0000 N   0  0
   -3.1679   -4.8762    0.0000 C   0  0
   -4.6351   -4.5641    0.0000 C   0  0
   -5.6391   -5.6786    0.0000 C   0  0
   -5.1759   -7.1053    0.0000 C   0  0
   -3.7087   -7.4175    0.0000 C   0  0
   -2.7048   -6.3030    0.0000 C   0  0
   -6.5012   -7.8095    0.0000 C   0  0
   -6.5534   -9.3086    0.0000 O   0  0
   -7.7743   -7.0147    0.0000 C   0  0
   -9.0989   -7.7186    0.0000 F   0  0
   -9.0463   -6.2197    0.0000 F   0  0
   -7.7221   -5.5156    0.0000 F   0  0
   -5.2048   -8.6220    0.0000 C   0  0
   -5.2583  -10.1211    0.0000 F   0  0
   -3.9334   -9.4180    0.0000 F   0  0
   -3.8796   -7.9192    0.0000 F   0  0
    0.0000    3.0008    0.0000 S   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
 12 13  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  END
> <name>
CCI_2022

> <id>
30150

> <plate>
HYCPK24634

> <well>
K14

> <supplier_cmpd_name>
AZD-0284

> <ctcr_id>
14180

> <supplier_cmpd_id>
HY-120384

> <smiles>
CC(=O)N1Cc2cc(ccc2[C@@H]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120384,AZD-0284,AZD-0284}

> <pdid>
PD121828

> <targets>
{ROR}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    5.1830  -10.5134    0.0000 C   0  0
    6.4833   -9.7656    0.0000 N   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 S   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
    9.0706  -14.2741    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
30151

> <plate>
HYCPK24643

> <well>
O12

> <supplier_cmpd_name>
Elesclomol

> <ctcr_id>
5976

> <supplier_cmpd_id>
HY-12040

> <smiles>
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HSPA1A}

> <broad_moa>
{"oxidative stress inducer"}

> <synonyms>
{Elesclomol,488832-69-5,488832695,STA-4783,STA4783,"Elesclomol (STA-4783)","Elesclomol (STA4783)","N'1,N'3-dimethyl-N'1,N'3-di(phenylcarbonothioyl)malonohydrazide","N'1,N'3dimethylN'1,N'3di(phenylcarb
onothioyl)malonohydrazide",UNII-6UK191M53P,UNII6UK191M53P,CHEBI:79369,"Propanedioic acid, bis(2-methyl-2-(phenylthioxomethyl)hydrazide)","Propanedioic acid, bis(2methyl2(phenylthioxomethyl)hydrazide)"
,6UK191M53P,1,3-Bis(2-methy,3Bis(2methy,T6170,S1052,ELESCLOMOL}

> <pdid>
PD008949

> <targets>
{HSP-70 Inducers,Apoptosis,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{300471}

$$$$
CCI_2022
  SciTegic11012413012D

 17 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.8470    1.0097    0.0000 N   0  0
   -3.5970   -0.2893    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 17  1  0
 17  9  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
30152

> <plate>
HYCPK24644

> <well>
J11

> <supplier_cmpd_name>
SP600125

> <ctcr_id>
5328

> <supplier_cmpd_id>
HY-12041

> <smiles>
O=C1c2ccccc2c3[nH]nc4cccc1c34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MAPK10,MAPK8,MAPK8IP1,MAPK9,TTK}

> <broad_moa>
{"JNK inhibitor"}

> <synonyms>
{129-56-6,129566,"1,9-Pyrazoloanthrone","1,9Pyrazoloanthrone",SP600125,Pyrazolanthrone,"Dibenzo(cd,g)indazol-6(2H)-one","Dibenzo(cd,g)indazol6(2H)one",Pyrazoleanthrone,"SP 600125","Anthra(1,9-cd)pyraz
ol-6(2H)-one","Anthra(1,9cd)pyrazol6(2H)one",SP-600125,"Anthra-1,9-pyrazol-6-none","Anthra1,9pyrazol6none","JNK Inhibitor II",2H-Dibenzo(cd,2HDibenzo(cd,S1460,"EMD 420119",SY-SP600125,1496,EI-305,"SP6
00125 (pyrazolanthrone)",420119,"SP600125 (JNK Inhibitor II)"}

> <pdid>

> <targets>
{"JNK kinases",JNK,Apoptosis,Autophagy,Ferroptosis}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{8515}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.9379   -7.7614    0.0000 C   0  0
    2.9671   -8.8527    0.0000 C   0  0
    2.5361  -10.2895    0.0000 O   0  0
    4.4274   -8.5064    0.0000 N   0  0
    4.8578   -7.0713    0.0000 C   0  0
    6.2725   -6.5725    0.0000 N   0  0
    6.2352   -5.0730    0.0000 C   0  0
    7.4208   -4.1541    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.9463   -5.8801    0.0000 S   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 16  1  0
M  END
> <name>
CCI_2022

> <id>
30153

> <plate>
HYCPK24643

> <well>
H17

> <supplier_cmpd_name>
TASP0415914

> <ctcr_id>
15549

> <supplier_cmpd_id>
HY-120438

> <smiles>
CC(=O)Nc1nc(C)c(s1)c2onc(n2)N3CCCC(O)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120438,TASP0415914,TASP0415914}

> <pdid>
PD157071

> <targets>
{Akt,PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 N   0  0
    0.0080   -7.5003    0.0000 C   0  0
   -1.2933   -8.2481    0.0000 N   0  0
   -2.5920   -7.4959    0.0000 C   0  0
   -2.5894   -5.9959    0.0000 O   0  0
   -3.8932   -8.2437    0.0000 C   0  0
   -5.3141   -8.1981    0.0000 C   0  0
   -4.5640   -9.4971    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 16 23  2  0
 23 12  1  0
M  END
> <name>
CCI_2022

> <id>
30154

> <plate>
HYCPK24645

> <well>
M16

> <supplier_cmpd_name>
2,6-Dichloro-N-(2-(cyclopropanecarboxamido)pyridin-4-yl)benzamide

> <ctcr_id>
15834

> <supplier_cmpd_id>
HY-120469

> <smiles>
Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120469,"2,6-Dichloro-N-(2-(cyclopropanecarboxamido)pyridin-4-yl)benzamide","2,6-Dichloro-N-(2-(cyclopropanecarboxamido)pyridin-4-yl)benzamide"}

> <pdid>
PD155956

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
  -14.8054    1.5994    0.0000 C   0  0
  -14.3471    0.1711    0.0000 N   0  0
  -15.3549   -0.9399    0.0000 C   0  0
  -14.8966   -2.3682    0.0000 C   0  0
  -13.4306   -2.6856    0.0000 N   0  0
  -12.9691   -4.1137    0.0000 C   0  0
  -11.5018   -4.4291    0.0000 C   0  0
  -10.4979   -3.3146    0.0000 C   0  0
   -9.0307   -3.6268    0.0000 C   0  0
   -8.5674   -5.0535    0.0000 C   0  0
   -7.1001   -5.3688    0.0000 N   0  0
   -6.6386   -6.7970    0.0000 C   0  0
   -7.6445   -7.9097    0.0000 O   0  0
   -5.1713   -7.1123    0.0000 C   0  0
   -4.7081   -8.5390    0.0000 C   0  0
   -3.2409   -8.8512    0.0000 C   0  0
   -2.2370   -7.7366    0.0000 C   0  0
   -0.7698   -8.0488    0.0000 C   0  0
   -2.7002   -6.3100    0.0000 C   0  0
   -4.1674   -5.9978    0.0000 C   0  0
   -1.6958   -5.1948    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -9.5715   -6.1680    0.0000 C   0  0
  -11.0386   -5.8558    0.0000 C   0  0
  -12.0431   -6.9709    0.0000 C   0  0
  -11.5808   -8.3979    0.0000 F   0  0
  -13.5102   -6.6582    0.0000 F   0  0
  -13.0476   -8.0849    0.0000 F   0  0
  -12.4228   -1.5745    0.0000 C   0  0
  -12.8811   -0.1462    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 23  1  0
 31 26  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  1  0
 39  2  1  0
M  END
> <name>
CCI_2022

> <id>
30155

> <plate>
HYCPK24639

> <well>
M3

> <supplier_cmpd_name>
Ponatinib

> <ctcr_id>
2107

> <supplier_cmpd_id>
HY-12047

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1

> <pd_targets>
{FGFR3,FGFR4,FGFR2,PDGFRA,ABL1,KIT,SRC,BCR,FGFR1,RIPK2,KDR,RET,FLT1,ABL2,LYN,PDGFRB,CDK8,CDK19,RIPK1,GSK3B,RIPK3,CCDC6,FLT3,TEK,LCK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein
 kinase PDGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","TKL protein kinase RIPK family","Tyrosine protein kinase VEGFR fam
ily","Tyrosine protein kinase Ret family","CMGC protein kinase CDK family","CMGC protein kinase GSK family","Tyrosine protein kinase Tie family","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Cyclin-de
pendent kinase (CDK) family","Glycogen synthase kinase (GSK) family","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Receptor interacting protein kinase (RIPK)
 family","CDK8 subfamily","GSK subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Src family","Type IV RTKs: 
VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Developmental Biology",Metabolism,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kin
ases","Infectious disease","Innate Immune System","Nervous system development","Intracellular signaling by second messengers","Metabolism of lipids","MAPK family signaling cascades","Signaling by FGFR
 in disease","Signaling by FGFR","Signaling by PDGFR in disease","Leishmania infection","Signaling by KIT in disease","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by VEGF","Axon guida
nce","PIP3 activates AKT signaling","Signaling by NOTCH1 in Cancer","Regulation of lipid metabolism by PPARalpha","SARS-CoV Infections","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","HIV Inf
ection","Signaling by FGFR3 in disease","Signaling by FGFR4","Signaling by FGFR2 in disease","Drug resistance of PDGFR mutants","Parasite infection","Drug resistance of KIT mutants","Signaling by NTRK
1 (TRKA)","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","VEGFA-VEGFR2 Pathway","RET signaling","VEGF ligand-receptor interactions","Leishmania parasite growth and survival","Ne
gative regulation of the PI3K/AKT network","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","PPARA activates gene expression","Toll Like Receptor 4 (TLR4) Cascade","SARS-CoV-1 Infection","Insuli
n receptor signalling cascade","RAF/MAP kinase cascade","Host Interactions of HIV factors","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activated FGFR4","FGFR2 mutant receptor
 activation","Imatinib-resistant PDGFR mutants","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","Signalling to ERKs","FGFR1 mutant receptor activation","MyD88 cascade initiated on plasma m
embrane","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","MyD88-independent TLR4 cascade","SARS-CoV-1 Genome Replication and Transcription","IRS-mediated signalling","The role of N
ef in HIV-1 replication and disease pathogenesis","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Activated point mutants of FGFR2","FCGR3A-mediated phagocytosis","Signalling to RAS
","Signaling by activated point mutants of FGFR1","MAP kinase activation","FCGR3A-mediated IL10 synthesis","TRIF(TICAM1)-mediated TLR4 signaling","Replication of the SARS-CoV-1 genome","PI3K Cascade",
"Signaling by cytosolic FGFR1 fusion mutants","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signaling by activated point mutants of FGFR3","p38MAPK 
events","activated TAK1 mediates p38 MAPK activation","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{ABL1,BCR,FGFR1,FGFR2,FGFR3,FGFR4,FLT3,KDR,KIT,LCK,LYN,PDGFRA,RET,SRC,TEK}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","FLT3 inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{D09950,Q-4579,Q4579,AB01565847_03,AB0156584703,AB01565847-03,"AB01565847 03",Q198728,PONATINIB,943319-70-8,943319708,AP24534,"Ponatinib (AP24534)","AP 24534",Iclusig,AP-24534,UNII-4340891KFS,UNII4340
891KFS,AP24534(Ponatinib),CHEMBL1171837,CHEBI:78543,"943319-70-8 (free base)","943319708 (free base)",4340891KFS,C29H27F3N6O,"Ponatinib (USAN:INN)",T2372,758487,Ponatinib,S1490}

> <pdid>
PD004100

> <targets>
{"FGFR | FLT-3 | Src-bcr-Abl | VEGFR-",Flt,FGFR,VEGFR,Bcr-Abl,PDGFR,Autophagy,Src}

> <classes>
{Bcr-Abl inhibitor,Angiogenesis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24826799}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    6.3990    0.0003    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.2200    3.4635    0.0000 O   0  0
  -10.1017    2.2499    0.0000 C   0  0
   -9.2200    1.0364    0.0000 O   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 16  1  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
CCI_2022

> <id>
30156

> <plate>
HYCPK24643

> <well>
A21

> <supplier_cmpd_name>
Chelerythrine (chloride)

> <ctcr_id>
551

> <supplier_cmpd_id>
HY-12048

> <smiles>
[Cl-].COc1ccc2c(c[n+](C)c3c2ccc4cc5OCOc5cc34)c1OC

> <pd_targets>
{PPARG,ACHE,RORC,FFP,CYP2C9,CYP1A2,P2RX7,CYP2C19,HIF1A,ALDH1A1,KMT2A,MEN1,CYP3A4,NFKB1,HSD17B10,MAPT,ALD,HPGD,MAOA,ATP2A1,PRKACA,PRKACB,PRKACG,PRKAR1A,PRKAR1B,PRKAR2A,PRKAR2B,TP53,BCL2L1,THRB,PRKCE,AL
OX15,LEF,TSHR,THPO,CHRM1,ALOX12,CYP2D6,PRKCA,BCHE,MAPK1,USP2,BLM,RAC1,BAD,LMNA,POLB,PMP22,GMNN,NPSR1,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Epigenetic regulator","Other cytosolic protein",Transporter,"Membrane receptor","Unclassified protein","Other nuclear protein","Nuclear receptor",Hydrolas
e,Transferase,"Cytochrome P450","Ligand-gated ion channel",Oxidoreductase,Reader,"Primary active transporter","Other ion channel",Kinase,Protease,"Family A G protein-coupled receptor","Nuclear hormone
 receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","P2X receptor",Bromodomain,"Cytochrome P450 family 3","P-type ATPase","Miscellaneous ion channel","Protein Kinase","Metallo
 protease","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Calcium ATPase","Bcl-2 family","Nuclear hormone receptor subfamily 1 group A","AGC protein kinase group","Metallo
 protease MAE clan","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","CMGC protein kinase group","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Atypical 
protein kinase group","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"
,"Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","AGC protein kinase PKC family","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2D6","CMGC protei
n kinase MAPK family","Cysteine protease C19 family","Cysteine protease C1A family","Neuropeptide receptor","Atypical protein kinase PIKK family","AGC protein kinase PKC eta subfamily","AGC protein ki
nase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Other protein targets","Nuclear hormone receptors","Acetylcholine turnover","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Catecho
lamine turnover","P-type ATPases","Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","Peptidases and proteinases","Chromatin modifying enzymes","1C. Peroxi
some proliferator-activated receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","P2X receptors","CYP3 family","Prostaglandin synthases","P2A P-type ATP
ases: Ca<sup>2+</sup>-ATPases","AGC: Containing PKA",PKG,"PKC families","1A. Thyroid hormone receptors",Lipoxygenases,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor",Atypical,"Protein kinase A (PKA) family","Protein kinase C (P
KC) family","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Eta subfamily","Delta subfamily","ERK 
subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cellular responses to external stimuli","Immune System","Neuronal System",Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction",
"DNA Repair","Developmental Biology","Programmed Cell Death","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Infectious disease","Cellular responses to stress","Cytok
ine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet homeostasis","Cell Cycle Checkpoints","Diseases of signal transduction by 
growth factor receptors and second messengers","Post-translational protein modification","Innate Immune System","Platelet activation","signaling and aggregation","Signaling by GPCR","DNA Double-Strand
 Break Repair","Nervous system development",Apoptosis,Mitotic,"Base Excision Repair","Generic Transcription Pathway","Phospholipid metabolism","Phase I - Functionalization of compounds","Leishmania in
fection","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Branched-chain amino acid catabolism","Neurotransmitter receptors and p
ostsynaptic signal transmission","Platelet calcium homeostasis","G1/S DNA Damage Checkpoints","FLT3 signaling in disease",SUMOylation,"Fcgamma receptor (FCGR) dependent phagocytosis","Uptake and actio
ns of bacterial toxins","Platelet Aggregation (Plug Formation)","GPCR ligand binding","GPCR downstream signalling","Toll-like Receptor Cascades","Homology Directed Repair","Axon guidance","Intrinsic P
athway for Apoptosis","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Transcriptional Regulat
ion by MECP2","Glycerophospholipid biosynthesis","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Cell recruitment (pro-inflammatory response)","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","
Amine Oxidase reactions","Reduction of cytosolic Ca++ levels","p53-Dependent G1/S DNA damage checkpoint","Signaling by FLT3 ITD and TKD mutants","SUMO E3 ligases SUMOylate target proteins","Role of ph
ospholipids in phagocytosis","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","G alpha (i) si
gnalling events","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Semaphorin interactions","Activation of BH3-only proteins","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","M
ECP2 regulates transcription factors","Synthesis of PC","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Purinergic signaling in leishmaniasis infection","Biosynthesis of maresins","I
nterleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","p53-Dependent G1 DNA Dam
age Response","STAT5 activation downstream of FLT3 ITD mutants","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Amine ligand-binding receptors","Visual phototransduction","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function","HDR through Homologous Recombination (HRR)","Sema4D in semaphorin signaling","Activation of BAD and translocation to mitochondria","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Activation of the pre-replicative complex","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","MAP3K8
 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cyt
okines production","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived maresins","The phototransduction cascade","MAP kinase activation","Regulation of TP53 Expression and Degradation
","Homologous DNA Pairing and Strand Exchange","Sema4D mediated inhibition of cell attachment and migration","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1",Inacti
vation,"recovery and regulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chelerythrine hydrochloride","Chelerythrine chloride",3895-92-9,3895929,UNII-7IC98TZ0PZ,UNII7IC98TZ0PZ,"Chelerythrine (chloride)",7IC98TZ0PZ,CHEMBL258893,Chelerythrinechloride,1,2-dimethoxy-12-methy
l(1,2dimethoxy12methyl(1,3)benzodioxolo(5,6-c)phenanthridiniumchlorid,6c)phenanthridiniumchlorid,T3419,T6S0052,"EMD 220285",Chelerythrine,220285}

> <pdid>
PD038954

> <targets>
{Apoptosis,Autophagy,Bcl-2 Family,PKC}

> <classes>
{Apoptosis,Autophagy,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{72311}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   13.2944   -1.5781    0.0000 C   0  0
   11.8261   -1.8848    0.0000 O   0  0
   10.8251   -0.7666    0.0000 C   0  0
    9.3560   -1.0736    0.0000 C   0  0
    8.3549    0.0446    0.0000 O   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    4.9525   -1.9980    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 N   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0
   -2.5909   -7.5009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  2  0
 14  6  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
 22 30  1  0
 30 18  1  0
 30 31  2  0
 31 15  1  0
M  END
> <name>
CCI_2022

> <id>
30157

> <plate>
HYCPK24639

> <well>
O3

> <supplier_cmpd_name>
CP-673451

> <ctcr_id>
3726

> <supplier_cmpd_id>
HY-12050

> <smiles>
COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3

> <pd_targets>
{KIT,PDGFRA,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","Signaling by KIT in disease","Signalin
g by PDGFR in disease","PIP3 activates AKT signaling","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT network","Dasatinib-resistant KIT mutants
","Imatinib-resistant PDGFR mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
{KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{CP-673451,CP673451,343787-29-1,343787291,"CP 673451",UNII-0AM0WWD90A,UNII0AM0WWD90A,"CP-673,451","CP673,451",0AM0WWD90A,1-(2-(5-(2-methoxyethoxy)benzimidazol-1-yl)quinolin-8-yl)piperidin-4-amine,1(2(
5(2methoxyethoxy)benzimidazol1yl)quinolin8yl)piperidin4amine,34U,cc-529,cc529,MLS006010955,SCHEMBL859537,GTPL8069,CHEMBL4303508,DTXSID20187948,EX-A284,EXA284,C,T6091,S1536}

> <pdid>
PD003232

> <targets>
{Others,PDGFR}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10158940}

$$$$
CCI_2022
  SciTegic11012413012D

 45 47  0  0  1  0            999 V2000
   16.7905   -4.5118    0.0000 Cl  0  0
    5.1724   -7.5123    0.0000 C   0  0
    5.1807   -6.0123    0.0000 C   0  0
    6.4842   -5.2683    0.0000 C   0  0  2  0  0  0
    7.7793   -6.0251    0.0000 C   0  0
    6.4925   -3.7675    0.0000 C   0  0  2  0  0  0
    5.1951   -3.0130    0.0000 N   0  0
    3.8925   -3.7584    0.0000 C   0  0
    3.8873   -5.2584    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.5000    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    1.2925   -3.7494    0.0000 N   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    0.0004   -1.4949    0.0000 O   0  0
   -1.3074   -3.7403    0.0000 C   0  0
   -2.6577   -3.1170    0.0000 O   0  0
   -3.6634   -4.2299    0.0000 N   0  0
   -2.9156   -5.5303    0.0000 C   0  0
   -1.4479   -5.2210    0.0000 C   0  0
    7.7951   -3.0220    0.0000 C   0  0
    7.8003   -1.5220    0.0000 O   0  0
    9.0924   -3.7765    0.0000 N   0  0
   10.3950   -3.0311    0.0000 C   0  0
   11.6924   -3.7856    0.0000 C   0  0
   12.9954   -3.0424    0.0000 C   0  0
   14.2905   -3.7991    0.0000 C   0  0
   14.2827   -5.2991    0.0000 C   0  0
   12.9798   -6.0424    0.0000 C   0  0
   11.6847   -5.2856    0.0000 C   0  0
   12.9689   -7.5432    0.0000 C   0  0
   14.2627   -8.3022    0.0000 O   0  0
   11.6642   -8.2849    0.0000 N   0  0
   11.6511   -9.7849    0.0000 C   0  0
   10.3457  -10.5236    0.0000 C   0  0
    9.0532   -9.7624    0.0000 C   0  0
    7.7454  -10.4989    0.0000 C   0  0
    6.4540   -9.7358    0.0000 N   0  0
    9.0661   -8.2625    0.0000 C   0  0
   10.3716   -7.5238    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 38  1  0
M  END
> <name>
CCI_2022

> <id>
30158

> <plate>
HYCPK24639

> <well>
N21

> <supplier_cmpd_name>
GB-110 (hydrochloride)

> <ctcr_id>
15078

> <supplier_cmpd_id>
HY-120528A

> <smiles>
Cl.CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2oncc2)C(=O)NCc3cccc(c3)C(=O)N4CCC(CN)CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120528A,"GB-110 (hydrochloride)","GB-110 (hydrochloride)"}

> <pdid>
PD049745

> <targets>
{Protease-Activated Receptor (PAR)}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    2.5795    7.5047    0.0000 C   0  0
    3.8747    8.2614    0.0000 C   0  0
    3.8671    9.7614    0.0000 C   0  0
    2.5643   10.5048    0.0000 C   0  0
    1.2691    9.7483    0.0000 C   0  0
    1.2767    8.2483    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -6.2464   -2.9610    0.0000 C   0  0
   -5.1283   -3.9610    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
 23 28  2  0
 28 29  1  0
 29 30  2  0
 30  5  1  0
 30 22  1  0
M  END
> <name>
CCI_2022

> <id>
30159

> <plate>
HYCPK24636

> <well>
H16

> <supplier_cmpd_name>
JNJ-46281222

> <ctcr_id>
14534

> <supplier_cmpd_id>
HY-120530

> <smiles>
FC(F)(F)c1c(CN2CCC(CC2)c3ccccc3)ccn4c(CC5CC5)nnc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120530,JNJ-46281222,JNJ-46281222}

> <pdid>
PD047706

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   10.4512   -8.1716    0.0000 C   0  0
    8.9847   -7.8565    0.0000 N   0  0
    7.9789   -8.9693    0.0000 C   0  0
    8.5232   -6.4284    0.0000 C   0  0
    7.0558   -6.1131    0.0000 C   0  0
    6.5925   -4.6864    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.1215   -5.4889    0.0000 C   0  0
    4.5848   -6.9156    0.0000 C   0  0
    6.0520   -7.2277    0.0000 C   0  0
    4.6589   -2.9478    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 N   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.1880   -3.7544    0.0000 C   0  0
    0.7198   -3.4469    0.0000 C   0  0
   -0.2806   -4.5646    0.0000 C   0  0
    0.1871   -5.9898    0.0000 C   0  0
    1.6552   -6.2974    0.0000 C   0  0
    2.6556   -5.1797    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 12 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
30160

> <plate>
HYCPK24644

> <well>
F3

> <supplier_cmpd_name>
BIX02188

> <ctcr_id>
11424

> <supplier_cmpd_id>
HY-12055

> <smiles>
CN(C)Cc1cc(ccc1)N/C(=C\1/c2c(cc(cc2)C(=O)N)NC1=O)/c1ccccc1

> <pd_targets>
{MAP2K5,MAPK7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","STE protein kinase STE7 family","CMGC protein kinase MAPK family","CMGC protein kinase ERK5"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE7 family","Mitogen-activated protein kinases (M
AP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by NTRK1 (TRKA)","Toll Like Recepto
r 5 (TLR5) Cascade","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inacti
vated"}

> <broad_targets>
{MAP2K5}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{BIX02188,1094614-84-2,1094614842,BIX-02188,"BIX 02188",334949-59-6,334949596,UNII-4Y3VYY2X83,UNII4Y3VYY2X83,4Y3VYY2X83,PubChem19142,GTPL8064,CHEMBL4303171,SCHEMBL16685264,SCHEMBL16685266,SCHEMBL16685
268,SCHEMBL21143306,EX-A221,EXA221,HMS3674E11,BCP11305,"BIX-02188(Random Configuration)","BIX02188(Random Configuration)",A,T6324}

> <pdid>
PD003248

> <targets>
{ERK5,MEK1,MEK2,MEK5,TGF¦ÂR1,ERK,MEK}

> <classes>
{MAPK,Stem Cells,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{135398492}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   -7.6380   -7.9104    0.0000 C   0  0
   -6.1715   -8.2255    0.0000 N   0  0
   -5.7116   -9.6532    0.0000 C   0  0
   -5.1640   -7.1130    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
   -2.1574   -3.7721    0.0000 C   0  0
   -2.6252   -2.3468    0.0000 C   0  0
   -4.0934   -2.0392    0.0000 C   0  0
   -5.0938   -3.1569    0.0000 C   0  0
   -4.6261   -4.5821    0.0000 C   0  0
   -3.1580   -4.8897    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  9 33  2  0
 33  5  1  0
M  END
> <name>
CCI_2022

> <id>
30161

> <plate>
HYCPK24644

> <well>
D13

> <supplier_cmpd_name>
BIX02189

> <ctcr_id>
6735

> <supplier_cmpd_id>
HY-12056

> <smiles>
CN(C)Cc1cccc(NC(=C2C(=O)Nc3cc(ccc23)C(=O)N(C)C)c4ccccc4)c1

> <pd_targets>
{MAP2K5,MAPK7,TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","STE protein kinase STE7 family","CMGC protein kinase MAPK family","TKL protein kinase
 STKR family","CMGC protein kinase ERK5","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"STE7 family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","ERK subfamily","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Disease,"Signaling by Receptor Tyrosine Kinases","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Signa
ling by NTRKs","Toll-like Receptor Cascades","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer
","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ER
K/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAP2K5,MAPK7}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{S1531,T2416,BIX02189,"BIX 02189"}

> <pdid>
PD010988

> <targets>
{MEK,ERK}

> <classes>
{MAPK,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{73265217}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0  1  0  0  0
   -7.7918   -1.5041    0.0000 O   0  0
   -9.0894   -0.7517    0.0000 C   0  0  2  0  0  0
   -9.0835    0.7491    0.0000 C   0  0
   -7.7820    1.4948    0.0000 O   0  0
  -10.3898   -1.4993    0.0000 C   0  0  1  0  0  0
  -11.6875   -0.7469    0.0000 O   0  0
  -10.3926   -2.9993    0.0000 C   0  0  2  0  0  0
  -11.6931   -3.7469    0.0000 O   0  0
   -9.0950   -3.7517    0.0000 C   0  0  2  0  0  0
   -9.0978   -5.2517    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 16  1  0
 25 26  1  1
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 11  1  0
  7 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30162

> <plate>
HYCPK24636

> <well>
I11

> <supplier_cmpd_name>
M4284

> <ctcr_id>
14541

> <supplier_cmpd_id>
HY-120568

> <smiles>
CNC(=O)c1cc(cc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)C(=O)NC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120568,M4284,M4284}

> <pdid>
PD157075

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    7.0503  -11.0244    0.0000 C   0  0
    5.5827  -10.7143    0.0000 C   0  0
    5.1163   -9.2878    0.0000 C   0  0
    3.6479   -8.9775    0.0000 S   0  0
    2.6459  -10.0938    0.0000 O   0  0
    4.1134  -10.4035    0.0000 O   0  0
    3.1815   -7.5510    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 F   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2449   -4.6977    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 13 32  2  0
 32  8  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30163

> <plate>
HYCPK24644

> <well>
D5

> <supplier_cmpd_name>
Vemurafenib

> <ctcr_id>
503

> <supplier_cmpd_id>
HY-12057

> <smiles>
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4)c1F

> <pd_targets>
{BRAF,MAP2K1,MAP2K2,ARAF,CHRM1,RAF1,KDR,CHRM3,MAP3K20,CHRM2,FECH,KRAS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein",Kinase,"Family A G protein-coupled receptor","Protein Kinase","Small molecule receptor (family A GPCR)","TKL protein kinase group","STE protein kinas
e group","Monoamine receptor","TK protein kinase group","TKL protein kinase RAF family","STE protein kinase STE7 family","Acetylcholine receptor","Tyrosine protein kinase VEGFR family","TKL protein ki
nase MLK family","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","G protein-coupled receptors","3.6.5.2 Small monomeric GTPases","Receptor kinases","Acetylcholine receptors (muscarinic)","RAS subfamily","TKL: Tyrosine kinase
-like","TK: Tyrosine kinase","RAF family","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamil
y"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GP
CR","MAPK family signaling cascades","Metabolism of porphyrins","Transmission across Chemical Synapses","Signaling by NTRKs","Oncogenic MAPK signaling","GPCR ligand binding","MAPK1/MAPK3 signaling","S
ignaling by VEGF","Heme biosynthesis","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRK1 (TRKA)","Signaling by RAS mutants","Class A/1 (Rhodopsin-like receptors)","R
AF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","Signalling to ERKs","Signaling downstream of RAS mutants","Amine ligand-binding receptors","Negati
ve regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Prolonged ERK activation events","Muscarinic acetylcholine receptors","Negative feedback reg
ulation of MAPK pathway","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{Vemurafenib,918504-65-1,918504651,PLX4032,Zelboraf,1029872-54-5,1029872545,PLX-4032,RG7204,"PLX 4032","RG 7204","Vemurafenib (PLX4032, RG7204)",RO5185426,"RO 5185426",UNII-207SMY3FQT,UNII207SMY3FQT,"
Vemurafenib (PLX4032)",RG-7204,207SMY3FQT,CHEBI:63637,MFCD18074504,NSC761431,Ve,T2382,761431,S1267,"NSC 761431",vemurafenib}

> <pdid>
PD003414

> <targets>
{Raf,"B-RafV600E kinase Inhibitor",Autophagy}

> <classes>
{BRAF inhibitor,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{42611257}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5989    1.5003    0.0000 C   0  0
   -3.8987    2.2073    0.0000 C   0  0
   -3.9004    3.7073    0.0000 C   0  0
   -2.6022    4.4587    0.0000 N   0  0
   -1.3023    3.7102    0.0000 C   0  0
   -1.3006    2.2102    0.0000 C   0  0
   -3.8974    0.7469    0.0000 C   0  0
   -3.8943   -0.7531    0.0000 C   0  0
   -5.1918   -1.5058    0.0000 C   0  0
   -6.4924   -0.7585    0.0000 C   0  0
   -6.4955    0.7415    0.0000 C   0  0
   -5.1980    1.4942    0.0000 C   0  0
   -7.7905   -1.5116    0.0000 C   0  0
   -7.9276   -2.9925    0.0000 C   0  0
   -9.3947   -3.3051    0.0000 N   0  0
  -10.1453   -2.0065    0.0000 N   0  0
   -9.1422   -0.8913    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
M  END
> <name>
CCI_2022

> <id>
30164

> <plate>
HYCPK24644

> <well>
M9

> <supplier_cmpd_name>
AT7867

> <ctcr_id>
3797

> <supplier_cmpd_id>
HY-12059

> <smiles>
Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4

> <pd_targets>
{AKT2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Insulin receptor","Insulin receptor signalling cascade","IRS-mediated signalling","PI3K Cascade","PKB-mediated events","PD
E3B signalling"}

> <broad_targets>
{AKT2,GSK3B,PKIA,PRKACA}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{AC-30293,AC30293,AT7867,857531-00-1,857531001,4-(4-chlorophenyl)-4-(4-(1H-pyrazol-4-yl)phenyl)piperidine,4(4chlorophenyl)4(4(1Hpyrazol4yl)phenyl)piperidine,AT-7867,4-(4-(1H-pyrazol-4-yl)phenyl)-4-(4-
chlorophenyl)piperidine,4(4(1Hpyrazol4yl)phenyl)4(4chlorophenyl)piperidine,UNII-ERF7YL2CE2,UNIIERF7YL2CE2,ERF7YL2CE2,"Piperidine, 4-(4-chlorophenyl)-4-(4-(1H-pyrazol-4-yl)phenyl)-","Piperidine, 4(4chl
orophenyl)4(4(1Hpyrazol4yl)phenyl)",AT,S1558}

> <pdid>
PD003534

> <targets>
{Akt,"S6 Kinase","S6 kinase",PKA,"Ribosomal S6 Kinase (RSK)"}

> <classes>
{PI3K/Akt/mTOR,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{11175137}

$$$$
CCI_2022
  SciTegic11012413012D

 39 44  0  0  1  0            999 V2000
    6.4789   -8.2669    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0  2  0  0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0  2  0  0  0
    1.2827   -8.2489    0.0000 C   0  0
    3.8808   -8.2579    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0007    0.0000 C   0  0
   -6.4940    3.7529    0.0000 C   0  0
   -6.4917    5.2529    0.0000 C   0  0
   -7.7895    6.0049    0.0000 O   0  0
   -5.1914    6.0008    0.0000 C   0  0
   -3.8936    5.2488    0.0000 C   0  0
   -3.8960    3.7488    0.0000 O   0  0
   -2.5927    5.9971    0.0000 N   0  0
   -2.5879    7.4972    0.0000 C   0  0
   -1.2865    8.2430    0.0000 C   0  0
    0.0102    7.4889    0.0000 O   0  0
    0.0054    5.9889    0.0000 C   0  0
   -1.2960    5.2431    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 27  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
30165

> <plate>
HYCPK24643

> <well>
H19

> <supplier_cmpd_name>
KU-60019

> <ctcr_id>
7152

> <supplier_cmpd_id>
HY-12061

> <smiles>
C[C@@H]1CN(C[C@H](C)O1)CC(=O)Nc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6

> <pd_targets>
{ATM}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradation of the E3
 ubiquitin ligase COP1"}

> <broad_targets>
{ATM}

> <broad_moa>
{"ATM kinase inhibitor"}

> <synonyms>
{KU-60019,KU60019,925701-49-1,925701491,ku60019,"KU 60019",UNII-IAN358A69K,UNIIIAN358A69K,925701-46-8,925701468,IAN358A69K,CHEMBL2140173,C30H33N3O5S,cc-509,cc509,MLS006011020,GTPL8041,SCHEMBL3681453,A
OB3627,DTXSID00580453,EX-A658,EXA658,BCP02304,ABP000418,BDBM50059640,s1570,AKOS024458015,ZINC100071759,CCG,S1570}

> <pdid>
PD003277

> <targets>
{ATM}

> <classes>
{}

> <pubchem_cids>
{15953870}

$$$$
CCI_2022
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    3.4601   -3.5057    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  0
    3.9026   -5.2401    0.0000 C   0  0
    3.8993   -4.2402    0.0000 O   0  0
    5.2051   -5.9858    0.0000 N   0  0
    6.5026   -5.2315    0.0000 C   0  0
    7.8050   -5.9772    0.0000 C   0  0
    9.1025   -5.2228    0.0000 C   0  0
   10.4050   -5.9685    0.0000 N   0  0
   11.7029   -5.2165    0.0000 C   0  0
   13.0031   -5.9644    0.0000 C   0  0
   13.0056   -7.4644    0.0000 C   0  0
   11.7077   -8.2165    0.0000 C   0  0
   10.4075   -7.4686    0.0000 C   0  0
   14.3065   -8.2126    0.0000 C   0  0
   15.6056   -7.4627    0.0000 C   0  0
   16.9046   -8.2126    0.0000 C   0  0
   16.9047   -9.7126    0.0000 C   0  0
   15.6057  -10.4627    0.0000 C   0  0
   15.6026  -11.9635    0.0000 O   0  0
   14.3025  -12.7117    0.0000 C   0  0
   14.3066   -9.7127    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 30  1  0
 16 38  2  0
 38 12  1  0
 10 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
  9 43  1  0
M  END
> <name>
CCI_2022

> <id>
30166

> <plate>
HYCPK24636

> <well>
H12

> <supplier_cmpd_name>
BMS-193885

> <ctcr_id>
14531

> <supplier_cmpd_id>
HY-120619

> <smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(NC(=O)NCCCN3CCC(CC3)c4cccc(OC)c4)c2)C(=O)OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120619,BMS-193885,BMS-193885}

> <pdid>
PD054628

> <targets>
{Neuropeptide Y Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6195    3.9767    0.0000 S   0  0
   -0.1960    3.5040    0.0000 O   0  0
   -1.3169    2.5076    0.0000 O   0  0
   -1.9217    5.4468    0.0000 C   0  0
   -3.3451    5.9200    0.0000 C   0  0
   -3.6470    7.3893    0.0000 C   0  0
   -2.5256    8.3854    0.0000 C   0  0
   -2.8275    9.8547    0.0000 Cl  0  0
   -1.1021    7.9122    0.0000 C   0  0
   -0.8002    6.4430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
CCI_2022

> <id>
30167

> <plate>
HYCPK24636

> <well>
H10

> <supplier_cmpd_name>
BMS-986122

> <ctcr_id>
14530

> <supplier_cmpd_id>
HY-120645

> <smiles>
COc1ccc(cc1Br)C2SCCN2S(=O)(=O)c3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120645,BMS-986122,BMS-986122}

> <pdid>
PD049075

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0982    3.7435    0.0000 C   0  0
  -10.3985    2.9956    0.0000 C   0  0
  -11.6964    3.7476    0.0000 C   0  0
  -11.6941    5.2476    0.0000 C   0  0
  -10.3939    5.9956    0.0000 C   0  0
   -9.0960    5.2436    0.0000 C   0  0
  -12.9926    6.0001    0.0000 S   0  0
  -14.2933    5.2529    0.0000 O   0  0
  -12.9898    7.5001    0.0000 O   0  0
  -14.2901    6.7527    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 12 31  1  0
 31 32  1  0
 32  9  1  0
M  END
> <name>
CCI_2022

> <id>
30168

> <plate>
HYCPK24636

> <well>
H8

> <supplier_cmpd_name>
GSK1292263

> <ctcr_id>
3201

> <supplier_cmpd_id>
HY-12066

> <smiles>
CC(C)c1noc(n1)N2CCC(COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C)CC2

> <pd_targets>
{GPR119}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{GRPR}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{GSK1292263,1032823-75-8,1032823758,GSK-1292263,"GSK 1292263",GSK-1292263A,GSK1292263A,UNII-R1J57STA6O,UNIIR1J57STA6O,R1J57STA6O,GSK-263A,GSK263A,"1032823-75-8 (free base)","1032823758 (free base)",cc
-482,cc482,MLS006011146,SCHEMBL387238,CHEMBL3187503,EX-A042,EXA042,HMS3655D04,AMY24151,BCP02375,ABP000218,BDBM5046364,T2701,S2149}

> <pdid>
PD010849

> <targets>
{GPR,GPR119}

> <classes>
{Endocrinology & Hormones,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{24996872}

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    7.6972   -1.8773    0.0000 Cl  0  0
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2556    0.0000 C   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -0.0049   -7.5064    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    3.8756   -9.7579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  5 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 31  1  0
 37 38  1  0
 38 20  1  0
M  END
> <name>
CCI_2022

> <id>
30169

> <plate>
HYCPK24642

> <well>
J19

> <supplier_cmpd_name>
SB-743921 (hydrochloride)

> <ctcr_id>
16149

> <supplier_cmpd_id>
HY-12069

> <smiles>
Cl.CC(C)[C@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12069,"SB-743921 (hydrochloride)","SB-743921 (hydrochloride)"}

> <pdid>
PD003394

> <targets>
{Kinesin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   10.2876   -3.3805    0.0000 Br  0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 N   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -6.1035   -2.4260    0.0000 C   0  0
   -7.5736   -2.6979    0.0000 C   0  0
   -8.0739   -4.1120    0.0000 C   0  0
   -7.0995   -5.2524    0.0000 C   0  0
   -5.6247   -4.9786    0.0000 N   0  0
   -5.1243   -3.5646    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
  3 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
30170

> <plate>
HYCPK24641

> <well>
G5

> <supplier_cmpd_name>
GSK205

> <ctcr_id>
15300

> <supplier_cmpd_id>
HY-120691A

> <smiles>
Br.CN(CCc1ccc(Nc2ncc(s2)c3cccnc3)cc1)Cc4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120691A,GSK205,GSK205}

> <pdid>
PD121106

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 50  0  0  1  0            999 V2000
   -0.5833   -9.8893    0.0000 C   0  0
   -0.6341   -8.3901    0.0000 C   0  0
    0.6389   -7.5953    0.0000 O   0  0
    0.5880   -6.0953    0.0000 C   0  0
   -0.7359   -5.3902    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0  2  0  0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.1104   -1.5943    0.0000 C   0  0
    2.1481   -0.4426    0.0000 C   0  0
    2.6611    0.9669    0.0000 C   0  0
    1.6969    2.1160    0.0000 C   0  0
    0.2197    1.8555    0.0000 C   0  0
   -0.2933    0.4459    0.0000 C   0  0
    0.6709   -0.7031    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0  2  0  0  0
   -0.0443   -3.3823    0.0000 C   0  0
   -0.4558   -1.9453    0.0000 C   0  0
   -1.9113   -1.5828    0.0000 C   0  0
   -2.9530   -2.6621    0.0000 C   0  0
   -4.4101   -2.3024    0.0000 N   0  0
   -5.4508   -3.3838    0.0000 C   0  0
   -6.9079   -3.0241    0.0000 C   0  0
   -7.9497   -4.1033    0.0000 C   0  0
   -9.4052   -3.7409    0.0000 C   0  0
   -9.8191   -2.2991    0.0000 C   0  0
   -8.7774   -1.2198    0.0000 C   0  0
   -7.3219   -1.5822    0.0000 C   0  0
   -2.5392   -4.1039    0.0000 C   0  0
   -1.0836   -4.4664    0.0000 C   0  0
    5.2318   -3.4007    0.0000 C   0  0
    5.6533   -1.9665    0.0000 C   0  0
    7.1113   -1.6142    0.0000 C   0  0
    8.1455   -2.7007    0.0000 C   0  0
    9.6050   -2.3511    0.0000 O   0  0
   10.6376   -3.4390    0.0000 C   0  0
    7.7216   -4.1395    0.0000 C   0  0
    6.2636   -4.4919    0.0000 C   0  0
    2.4591   -6.6393    0.0000 C   0  0
    1.5925   -7.8637    0.0000 C   0  0
    2.2196   -9.2263    0.0000 C   0  0
    3.7132   -9.3646    0.0000 C   0  0
    4.5797   -8.1403    0.0000 C   0  0
    3.9527   -6.7776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17  6  1  0
 17 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 21 30  1  0
 30 31  2  0
 31 18  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 32  1  0
  6 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
M  END
> <name>
CCI_2022

> <id>
30171

> <plate>
HYCPK24634

> <well>
O22

> <supplier_cmpd_name>
TCH-165

> <ctcr_id>
14240

> <supplier_cmpd_id>
HY-120722

> <smiles>
CCOC(=O)[C@@]1(N=C(N(Cc2ccccc2)[C@@H]1c3ccc(NCc4ccccc4)cc3)c5ccc(OC)cc5)c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120722,TCH-165,TCH-165}

> <pdid>
PD127553

> <targets>
{Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.4276    3.0520    0.0000 C   0  0
    3.1277    1.5822    0.0000 C   0  0
    4.2506    0.5865    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    5.8106   -7.4921    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    3.8322   -5.8080    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
30172

> <plate>
HYCPK24634

> <well>
C16

> <supplier_cmpd_name>
APX-115 (free base)

> <ctcr_id>
14080

> <supplier_cmpd_id>
HY-120801A

> <smiles>
CCCc1c(O)n(nc1c2ccccc2)c3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ewha-18278 (free base)",HY-120801A,"APX-115 (free base)","APX-115 (free base)"}

> <pdid>
PD070852

> <targets>
{NADPH Oxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    5.0987   -2.2600    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -6.5128   -8.2353    0.0000 Cl  0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -1.3175   -8.2564    0.0000 N   0  0
   -1.3249   -9.7572    0.0000 C   0  0
   -0.0300  -10.5144    0.0000 O   0  0
   -2.6278  -10.5004    0.0000 N   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16  3  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <name>
CCI_2022

> <id>
30173

> <plate>
HYCPK24637

> <well>
N17

> <supplier_cmpd_name>
BX471 (hydrochloride)

> <ctcr_id>
16047

> <supplier_cmpd_id>
HY-12080A

> <smiles>
Cl.C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc3ccc(Cl)cc3NC(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZK-811752 (hydrochloride)",HY-12080A,"BX471 (hydrochloride)","BX471 (hydrochloride)"}

> <pdid>
PD013010

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   16.6919   -0.3647    0.0000 Cl  0  0
   14.1919   -0.3647    0.0000 Cl  0  0
   11.6912    0.7729    0.0000 C   0  0
   10.3906    1.5203    0.0000 C   0  0
   10.3881    3.0203    0.0000 C   0  0
   11.6883    2.2727    0.0000 C   0  0
    9.0920    0.7681    0.0000 N   0  0
    7.7907    1.5158    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 24 18  1  0
 12 25  1  0
 25 26  2  0
 26  9  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
30174

> <plate>
HYCPK24644

> <well>
O5

> <supplier_cmpd_name>
GSK369796 Dihydrochloride

> <ctcr_id>
15736

> <supplier_cmpd_id>
HY-12082A

> <smiles>
Cl.Cl.CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12082A,"GSK369796 Dihydrochloride","GSK369796 Dihydrochloride"}

> <pdid>
PD102157

> <targets>
{Parasite,Potassium Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    7.0628    0.7688    0.0000 C   0  0
    6.3114   -0.5294    0.0000 C   0  0
    7.0595   -1.8305    0.0000 O   0  0
    6.3077   -3.1294    0.0000 C   0  0
    4.8077   -3.1246    0.0000 C   0  0
    4.0535   -4.4212    0.0000 C   0  0
    4.7994   -5.7227    0.0000 C   0  0
    6.2994   -5.7274    0.0000 C   0  0
    7.0535   -4.4308    0.0000 C   0  0
    8.5544   -4.4386    0.0000 O   0  0
    9.2984   -5.7411    0.0000 C   0  0
    2.5527   -4.4207    0.0000 C   0  0
    1.7995   -5.7189    0.0000 C   0  0
    0.2987   -5.7167    0.0000 S   0  0
   -1.2013   -5.7138    0.0000 C   0  0
   -0.4541   -7.0141    0.0000 O   0  0
   -0.1998   -4.8498    0.0000 O   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.3577   -3.7096    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  2  0
 30 21  1  0
 30 31  1  0
 31 18  1  0
 31 32  2  0
M  END
> <name>
CCI_2022

> <id>
30175

> <plate>
HYCPK24645

> <well>
N19

> <supplier_cmpd_name>
Apremilast

> <ctcr_id>
5533

> <supplier_cmpd_id>
HY-12085

> <smiles>
CCOc1cc(ccc1OC)C(C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O

> <pd_targets>
{PDE4B,PDE4D,PDE4A,PDE4C,PDE4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 4B","Phosphodiesterase 4D","Phosphodiesterase 4A","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"Apremilast, (+/-)-","Apremilast, (+/)",253168-86-4,253168864,(+/-)-apremilast,(+/)apremilast,MFCD18782607,"Apremilast (+/-)-form (MI)","Apremilast (+/)form (MI)","Apremilast enantiomer","Apremilast 
Impurity 2","Apremilast D5 (racemic)",SCHEMBL302671,CHEMBL475165,HMS3653D04,AKOS026750626,NCGC00389674-01,NCGC0038967401,AK151389,CS-152,CS152,T2923,S8034,Apremilast,"Apremilast (CC-10004)"}

> <pdid>
PD009329

> <targets>
{PDE,Apoptosis,Phosphodiesterase (PDE),TNF Receptor}

> <classes>
{Metabolism,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10151715}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -3.5894   -8.6441    0.0000 C   0  0
   -3.9461   -7.1872    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
    1.1016   -5.9571    0.0000 O   0  0
    1.4560   -7.4147    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 S   0  0
   -2.7343   -2.9815    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 18 24  2  0
 24 11  1  0
 24 14  1  0
M  END
> <name>
CCI_2022

> <id>
30176

> <plate>
HYCPK24637

> <well>
N19

> <supplier_cmpd_name>
ARN-3236

> <ctcr_id>
14759

> <supplier_cmpd_id>
HY-120856

> <smiles>
COc1ccc(c(OC)c1)c2c[nH]c3nccc(c4ccsc4)c23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120856,ARN-3236,ARN-3236}

> <pdid>
PD060791

> <targets>
{Salt-inducible Kinase (SIK)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
   -1.2460   -4.2723    0.0000 O   0  0
   -2.6608   -3.7738    0.0000 S   0  0
   -3.7995   -4.7502    0.0000 O   0  0
   -2.3848   -5.2482    0.0000 O   0  0
   -2.9361   -2.2985    0.0000 O   0  0
   -1.8063   -1.3319    0.0000 N   0  0
   -0.8393    0.0000    0.0000 C   0  0  2  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0  2  0  0  0
    0.0000    0.6568    0.0000 N   0  0
   -1.0947    1.4779    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
    0.4421   -1.6596    0.0000 O   0  0
    2.6055    1.8369    0.0000 C   0  0
    4.0820    1.5723    0.0000 O   0  0
    2.0965    3.2488    0.0000 N   0  0
    3.0640    4.3961    0.0000 N   0  0
    2.5550    5.8080    0.0000 C   0  0
    1.0785    6.0725    0.0000 O   0  0
    3.5225    6.9553    0.0000 C   0  0  2  0  0  0
    3.0159    8.3672    0.0000 C   0  0
    3.9852    9.5120    0.0000 C   0  0
    5.4612    9.2449    0.0000 C   0  0
    5.9679    7.8331    0.0000 N   0  0
    4.9986    6.6883    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13  6  1  0
 13 14  2  0
 10 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
30177

> <plate>
HYCPK24636

> <well>
M8

> <supplier_cmpd_name>
Zidebactam

> <ctcr_id>
14583

> <supplier_cmpd_id>
HY-120859

> <smiles>
OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)NNC(=O)[C@@H]3CCCNC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WCK-5107,HY-120859,Zidebactam,Zidebactam}

> <pdid>
PD058253

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 F   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8919    5.2533    0.0000 C   0  0
    2.5905    5.9992    0.0000 C   0  0
    2.5857    7.4992    0.0000 C   0  0
    3.8824    8.2534    0.0000 C   0  0
    5.1838    7.5075    0.0000 C   0  0
    5.1885    6.0075    0.0000 C   0  0
    6.4922    5.2640    0.0000 O   0  0
    7.7878    6.0200    0.0000 C   0  0
    3.8776    9.7542    0.0000 S   0  0
    5.1745   10.5079    0.0000 O   0  0
    3.8735   11.2542    0.0000 O   0  0
    2.5759   10.5013    0.0000 C   0  0
    2.5712   12.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11  6  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
30178

> <plate>
HYCPK24641

> <well>
K22

> <supplier_cmpd_name>
PF-06372865

> <ctcr_id>
15327

> <supplier_cmpd_id>
HY-120874

> <smiles>
CCn1cnc2c(cnnc12)c3ccc(F)c(c3)c4ccc(cc4OC)S(=O)(=O)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120874,PF-06372865,PF-06372865}

> <pdid>
PD076499

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    8.1608   -2.8252    0.0000 C   0  0
    7.8525   -1.3573    0.0000 C   0  0
    8.8523   -0.2390    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -1.2996   -2.2502    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 C   0  0  1  0  0  0
   -5.1978   -1.5013    0.0000 C   0  0
   -2.6859    0.0678    0.0000 C   0  0
   -3.1501    1.4941    0.0000 C   0  0
   -4.6501    1.4934    0.0000 O   0  0
   -5.1129    0.0666    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
30179

> <plate>
HYCPK24637

> <well>
N21

> <supplier_cmpd_name>
CXCR2-IN-2

> <ctcr_id>
14760

> <supplier_cmpd_id>
HY-120878

> <smiles>
CC1=CCC[C@H]1NC(=O)Nc2ccc(Cl)c(c2O)S(=O)(=O)[C@@]3(C)CCOC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120878,CXCR2-IN-2,CXCR2-IN-2}

> <pdid>
PD157084

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 43  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7913    3.0067    0.0000 C   0  0
   -9.0908    3.7559    0.0000 F   0  0
   -7.7908    1.5067    0.0000 F   0  0
   -9.0900    2.2561    0.0000 F   0  0
   -5.1924    7.5079    0.0000 C   0  0
   -3.8938    8.2587    0.0000 F   0  0
   -6.4917    8.2575    0.0000 F   0  0
   -5.1931    9.0079    0.0000 F   0  0
   -3.8999    0.7576    0.0000 C   0  0
   -3.9051   -0.7424    0.0000 O   0  0
   -5.1972    1.5121    0.0000 O   0  0
   -6.4991    0.7670    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1973   -3.0013    0.0000 F   0  0
   -3.8973   -5.2504    0.0000 F   0  0
   -5.1965   -4.5011    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37  6  1  0
 37 32  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
CCI_2022

> <id>
30180

> <plate>
HYCPK24634

> <well>
E16

> <supplier_cmpd_name>
Torcetrapib

> <ctcr_id>
7829

> <supplier_cmpd_id>
HY-12089

> <smiles>
CCOC(=O)N1C(CC)CC(N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F

> <pd_targets>
{CETP}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Pore-forming toxins (proteins and peptides)"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by Nuclear Receptors","NR1H2 and NR1H3-mediated signaling","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux"}

> <broad_targets>
{CETP}

> <broad_moa>
{"cholesteryl ester transfer protein inhibitor"}

> <synonyms>
{SCHEMBL126708,HMS3656F10,HMS3740C11,HMS3872H03,BCP27677,NCGC00389701-02,NCGC0038970102,FT-0675298,FT0675298,"CP-529414; CP529414; CP 529414; CP-529,414; CP529,414; CP 529,414","CP529414; CP529414; CP
 529414; CP529,414; CP529,414; CP 529,414",S2792,Torcetrapib}

> <pdid>
PD013009

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9851652}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  3  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
30181

> <plate>
HYCPK24643

> <well>
I14

> <supplier_cmpd_name>
DMNQ

> <ctcr_id>
15554

> <supplier_cmpd_id>
HY-121026

> <smiles>
COC1=C(OC)C(=O)c2ccccc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121026,DMNQ,DMNQ}

> <pdid>
PD015224

> <targets>
{Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8962   -2.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2941   -3.7520    0.0000 N   0  0
    1.1517   -5.2325    0.0000 C   0  0
   -0.3165   -5.5398    0.0000 N   0  0
   -1.0625   -4.2384    0.0000 C   0  0
   -0.0554   -3.1268    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1892   -6.0097    0.0000 C   0  0
    5.1870   -7.5097    0.0000 C   0  0
    3.8869   -8.2578    0.0000 C   0  0
    2.5890   -7.5060    0.0000 C   0  0
    2.5911   -6.0060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
30182

> <plate>
HYCPK24634

> <well>
G16

> <supplier_cmpd_name>
(Rac)-Brassinazole

> <ctcr_id>
14131

> <supplier_cmpd_id>
HY-121161

> <smiles>
CC(O)(C(Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121161,(Rac)-Brassinazole,(Rac)-Brassinazole}

> <pdid>
PD017903

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.7956   -2.6322    0.0000 C   0  0
   -6.2821   -2.4315    0.0000 C   0  0
   -6.8516   -1.0439    0.0000 C   0  0
   -8.3385   -0.8401    0.0000 O   0  0
   -8.9061    0.5484    0.0000 C   0  0
   -5.9346    0.1432    0.0000 N   0  0
   -4.4481   -0.0574    0.0000 C   0  0
   -3.5307    1.1294    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16  6  1  0
 16 11  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 17  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
30183

> <plate>
HYCPK24639

> <well>
N13

> <supplier_cmpd_name>
Pexacerfont

> <ctcr_id>
15073

> <supplier_cmpd_id>
HY-12127

> <smiles>
CC[C@@H](C)Nc1nc(C)nc2c(c(C)nn12)c3ccc(OC)nc3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BMS-562086,HY-12127,Pexacerfont,Pexacerfont}

> <pdid>
PD058555

> <targets>
{CRFR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.3915   -1.1270    0.0000 Cl  0  0
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 17  1  0
  7 23  1  0
 23  3  1  0
M  END
> <name>
CCI_2022

> <id>
30184

> <plate>
HYCPK24643

> <well>
I18

> <supplier_cmpd_name>
Mepazine (hydrochloride)

> <ctcr_id>
15555

> <supplier_cmpd_id>
HY-121282A

> <smiles>
Cl.CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pecazine (hydrochloride)",HY-121282A,"Mepazine (hydrochloride)","Mepazine (hydrochloride)"}

> <pdid>
PD014813

> <targets>
{Apoptosis,MALT1}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
   -1.2947    3.7547    0.0000 O   0  0
   -1.2916    5.2556    0.0000 C   0  0
    0.0092    6.0025    0.0000 O   0  0
   -2.5893    6.0095    0.0000 C   0  0
   -3.8889    5.2603    0.0000 C   0  0
   -5.1875    6.0112    0.0000 C   0  0
   -5.1865    7.5112    0.0000 C   0  0
   -3.8870    8.2603    0.0000 C   0  0
   -2.5884    7.5095    0.0000 C   0  0
   -1.2889    8.2587    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  3
 19 20  1  0
 20  4  1  0
 20 21  2  0
 18 22  1  0
M  END
> <name>
CCI_2022

> <id>
30185

> <plate>
HYCPK24638

> <well>
K6

> <supplier_cmpd_name>
Poloxin

> <ctcr_id>
14880

> <supplier_cmpd_id>
HY-12134

> <smiles>
CC(C)C1=C\C(=N\OC(=O)c2ccccc2C)\C(=CC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12134,Poloxin,Poloxin}

> <pdid>
PD013006

> <targets>
{Polo-like Kinase (PLK)}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.2007   -2.2289    0.0000 O   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -3.3302   -4.5744    0.0000 O   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.3640   -4.1274    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  6  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
30186

> <plate>
HYCPK24634

> <well>
I14

> <supplier_cmpd_name>
Purpurogallin

> <ctcr_id>
6605

> <supplier_cmpd_id>
HY-12136

> <smiles>
OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O

> <pd_targets>
{NSD2,APEX1,TDP1,HPGD,GAA,MAPT,PKM,MAPK1,ALD,POS-1,POLB,DUSP6,CDK2,MEX-5,POL,HSD17B10,FFP,ALOX15,TP53,DYRK1A,GLMU,KDM4E,ALDH1A1,TNNC1,TNNI3,TNNT2,REP,BCL2L1,RECQL,ALDOA,BLM,CYP3A4,DUSP3,IDO1,HBB,KMT2A
,TGR,MEN1,AMPC,TPM1,TRAV4,GAPDH,CDK5,CDK5R1,CASP6,CCNA1,CCNA2,THRB,L3MBTL1,MCL1,MAZF,CASP7,TLR1,TLR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein","Ion channel","Secreted protein","Membrane receptor",Writer,Hydrolase,Kinase,Phosphatase,Oxidored
uctase,Transferase,Eraser,"Other ion channel",Lyase,"Cytochrome P450",Reader,Protease,"Nuclear receptor","Toll-like and Il-1 receptors","Protein methyltransferase","Protein Kinase","Protein Phosphatas
e","Lysine demethylase","Miscellaneous ion channel","Cytochrome P450 family 3",Bromodomain,"Cysteine protease","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine binding protein","SET doma
in","CMGC protein kinase group","Serine/threonine/tyrosine protein phosphatase","Jumonji domain-containing","Bcl-2 family","Cytochrome P450 family 3A","Cysteine protease CD clan","Nuclear hormone rece
ptor subfamily 1 group A","MBT domain","CMGC protein kinase MAPK family","CMGC protein kinase CDK family","CMGC protein kinase DYRK family","Cytochrome P450 3A4","Cysteine protease C14 family","Nuclea
r hormone receptor subfamily 1 group A member 2","CMGC protein kinase ERK1","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Eicosanoid turnover","3.2.1.- Glycosidases","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Anti-infective targets","B-cel
l lymphoma 2 (Bcl-2) protein family","Cytochrome P450","1.13.11.- Dioxygenases","Peptidases and proteinases","Nuclear hormone receptors","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families",Lipoxygenases,"1.14.11.- Histone demethylases","Viral protein targets","CYP3 family","2.1.1.43 Histone methyltransferases (HMTs)","CD: Cysteine (C) Peptidases","1A. Thyroid hormone receptor
s","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins",
"C14: Caspase","ERK subfamily","CDK1 subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Neuronal System","Immune System","Gene expression (Transcription)","Cell Cycle",Hemostasis,"Muscle contraction","Metabolism of proteins","Programmed Cell Death","DNA 
Double-Strand Break Repair","Base Excision Repair","Metabolism of lipids","Diseases of metabolism","Transmission across Chemical Synapses","Metabolism of carbohydrates","Innate Immune System","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints",Mitotic,"Biological oxidations","Infectious disease","Diseases of signal transduction by growth factor re
ceptors and second messengers","Platelet activation","signaling and aggregation","Smooth Muscle Contraction","Post-translational protein modification","Cytokine Signaling in Immune system",Apoptosis,"
Homology Directed Repair","Resolution of Abasic Sites (AP sites)","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Diseases of carbohydrate metabolism","
Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Toll-like Receptor Cascades","Generic Transcription Pathway","Branched-chain amino acid catabolism","G1/S DNA Dam
age Checkpoints","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","SARS-CoV Infections","FLT3 signaling in disease","Response to elevated platelet cytosolic Ca2+","Try
ptophan catabolism","Neutrophil degranulation",SUMOylation,"Signaling by Interleukins","Intrinsic Pathway for Apoptosis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Activation of NMDA receptors and postsynaptic events",Glyc
olysis,"Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","G0 and Early G1","Ethanol oxidation","S
ARS-CoV-2 Infection","Signaling by FLT3 ITD and TKD mutants","Platelet degranulation","Transcriptional regulation by RUNX1",Gluconeogenesis,"SUMO E3 ligases SUMOylate target proteins","Interleukin-4 a
nd Interleukin-13 signaling","Apoptotic factor-mediated response","Processing of DNA double-strand break ends","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Gl
ycogen storage disease type II (GAA)","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 
DNA Damage Response","SARS-CoV-2 Genome Replication and Transcription","STAT5 activation downstream of FLT3 ITD mutants","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","RUNX1 
regulates genes involved in megakaryocyte differentiation and platelet function","TP53 Regulates Transcription of Cell Death Genes","SUMOylation of intracellular receptors","Cytochrome c-mediated apop
totic response","Activation of AMPK downstream of NMDARs","MAP kinase activation","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilizati
on of p53","Replication of the SARS-CoV-2 genome","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","TP53 Regulates Transcription of Caspase Activators and Caspases","Re
gulation of TP53 Activity through Methylation","Activation of caspases through apoptosome-mediated cleavage","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Au
todegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-L3Z7U4N28P,UNIIL3Z7U4N28P,L3Z7U4N28P,"5H-BENZOCYCLOHEPTENE-5-ONE, 2,3,4,6-TETRAHYDROXY-","5HBENZOCYCLOHEPTENE5ONE, 2,3,4,6TETRAHYDROXY","CCRIS 8139",3tiy,"2,3,4,6-Tetrahydroxy-5H-benzocyclohepte
n-5-one","2,3,4,6Tetrahydroxy5Hbenzocyclohepten5one","EINECS 209-324-9","EINECS 2093249","NSC 35676","BRN 1978265","4-08-00-03456 (Beilstein Handbook","4080003456 (Beilstein Handbook",NSC35676,210505,
PURPUROGALLIN}

> <pdid>
PD002143

> <targets>
{Xanthine Oxidase}

> <classes>
{antioxidant,xanthine oxidase inhibitor,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281571}

$$$$
CCI_2022
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 C   0  0
    2.6029    2.9978    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -3.8995    5.2449    0.0000 C   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -1.3127    8.2570    0.0000 O   0  0
   -1.3201    9.7570    0.0000 C   0  0
   -6.5071    8.2390    0.0000 C   0  0
   -7.8049    7.4868    0.0000 O   0  0
   -6.5102    9.7398    0.0000 N   0  0
   -7.8110   10.4884    0.0000 C   0  0
   -7.8163   11.9884    0.0000 C   0  0
   -9.1179   12.7339    0.0000 C   0  0
  -10.4143   11.9795    0.0000 C   0  0
  -10.4092   10.4795    0.0000 C   0  0
   -9.1076    9.7340    0.0000 C   0  0
  -11.7166   12.7254    0.0000 N   0  0
  -11.7242   14.2254    0.0000 C   0  0
  -13.0270   14.9689    0.0000 C   0  0
  -14.3223   14.2124    0.0000 N   0  0
  -14.3147   12.7124    0.0000 C   0  0
  -13.0119   11.9689    0.0000 C   0  0
  -15.6273   14.9536    0.0000 C   0  0
  -16.9222   14.1948    0.0000 C   0  0
  -18.3434   14.2283    0.0000 C   0  0
  -17.5823   12.9357    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 36  1  0
 10 39  2  0
 39 40  1  0
 40 41  2  0
 41  8  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44  3  1  0
 44 45  2  0
M  END
> <name>
CCI_2022

> <id>
30187

> <plate>
HYCPK24638

> <well>
I20

> <supplier_cmpd_name>
Volasertib

> <ctcr_id>
1622

> <supplier_cmpd_id>
HY-12137

> <smiles>
CCC1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O

> <pd_targets>
{PLK1,BRD4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Other protein kinase group","Other protein kinase PLK family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Chromatin modifying enzymes","Receptor kinases","Enzymatic bromodomain-containing proteins","Other protein kinases","Bromodomain kinase (BRDK) family","Polo-l
ike kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","Mitotic G2-G2/M phases","SARS-CoV Infections","G2/M Transition","Potential therapeutics for SARS","Centrosome maturation","Loss of proteins required
 for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{"BI 6727; Volasertib",Bi6727(volasertib),CHEMBL2134625,SCHEMBL14136759,SCHEMBL18636896,SCHEMBL18636919,SCHEMBL18637304,HMS3655J14,HMS3673G19,HMS3745K21,VA12006,NCGC00387812-03,NCGC0038781203,FT-07705
19,FT0770519,T6019,S2235,Volasertib,"BI6727 (Volasertib)","Volasertib (BI 6727)"}

> <pdid>
PD010810

> <targets>
{PLK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{71080313}

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    8.8990   -1.4018    0.0000 Cl  0  0
    6.3990   -1.4018    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0  1  0  0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 N   0  0
   -2.6060   -6.0003    0.0000 C   0  0  1  0  0  0
   -3.9057   -5.2499    0.0000 C   0  0
   -3.9082   -3.7499    0.0000 C   0  0
   -5.2084   -3.0019    0.0000 C   0  0
   -6.5062   -3.7539    0.0000 C   0  0
   -6.5039   -5.2539    0.0000 C   0  0
   -5.2037   -6.0019    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6195    3.9767    0.0000 C   0  0
   -1.9215    5.4460    0.0000 F   0  0
   -0.1960    3.5040    0.0000 F   0  0
   -0.4982    4.9730    0.0000 F   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  8 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
30188

> <plate>
HYCPK24637

> <well>
A15

> <supplier_cmpd_name>
Vofopitant dihydrochloride

> <ctcr_id>
14626

> <supplier_cmpd_id>
HY-12143

> <smiles>
Cl.Cl.COc1ccc(cc1CN[C@H]2CCCN[C@H]2c3ccccc3)n4nnnc4C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GR 205171A",HY-12143,"Vofopitant dihydrochloride","Vofopitant dihydrochloride"}

> <pdid>
PD051754

> <targets>
{Neurokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2500   -1.3674    0.0000 N   0  0
   -6.2544   -0.2533    0.0000 C   0  0
   -7.7461   -0.4110    0.0000 S   0  0
   -5.5052    1.0462    0.0000 N   0  0
   -4.0378    0.7353    0.0000 C   0  0
   -2.9178    1.7330    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
  8 17  2  0
 17  3  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
30189

> <plate>
HYCPK24643

> <well>
K8

> <supplier_cmpd_name>
(E/Z)-IT-603

> <ctcr_id>
15577

> <supplier_cmpd_id>
HY-121508

> <smiles>
COc1cc(Br)cc(\C=C/2\NC(=S)NC2=O)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121508,(E/Z)-IT-603,(E/Z)-IT-603}

> <pdid>
PD157097

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16  9  1  0
M  END
> <name>
CCI_2022

> <id>
30190

> <plate>
HYCPK24636

> <well>
I19

> <supplier_cmpd_name>
Torcitabine

> <ctcr_id>
16013

> <supplier_cmpd_id>
HY-121513

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2'-Deoxy-L-cytidine,HY-121513,Torcitabine,Torcitabine}

> <pdid>
PD014096

> <targets>
{HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 C   0  0
  -10.3447    0.3906    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 O   0  0
   -6.6317   -0.7404    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 13  2  0
  8 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
30191

> <plate>
HYCPK24641

> <well>
K10

> <supplier_cmpd_name>
PNU-120596

> <ctcr_id>
149

> <supplier_cmpd_id>
HY-12152

> <smiles>
COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl

> <pd_targets>
{CHRNA7,KMT2A,MEN1}

> <pathway_gtopdb>
{"Ion channel","Epigenetic regulator","Ligand-gated ion channel",Reader,"Nicotinic acetylcholine receptor",Bromodomain,"Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{NU12059,501925-31-1,501925311,PNU-120596,PNU120596,"1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea","1(5Chloro2,4dimethoxyphenyl)3(5methylisoxazol3yl)urea","PNU 120596","NSC 216666","
N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-N'-(5-METHYL-3-ISOXAZOLYL)-UREA","N(5CHLORO2,4DIMETHOXYPHENYL)N'(5METHYL3ISOXAZOLYL)UREA",1-(5-chloro-2,1(5chloro2,4-dimethoxyphenyl)-3-(5-methyl-1,4dimethoxyphenyl)3(
5methyl1,2-oxa,2oxa,T6950,S2629}

> <pdid>
PD010911

> <targets>
{AChR,nAChR}

> <classes>
{Neuronal Signaling,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{311434}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -4.8183    4.6583    0.0000 C   0  0
   -6.3102    4.8137    0.0000 F   0  0
   -3.9381    5.8729    0.0000 F   0  0
   -5.4299    6.0279    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
CCI_2022

> <id>
30192

> <plate>
HYCPK24643

> <well>
B7

> <supplier_cmpd_name>
CAY10404

> <ctcr_id>
15516

> <supplier_cmpd_id>
HY-121537

> <smiles>
CS(=O)(=O)c1ccc(cc1)c2noc(c2c3ccccc3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121537,CAY10404,CAY10404}

> <pdid>
PD020847

> <targets>
{Akt,Apoptosis,COX}

> <classes>
{Apoptosis,Immunology/Inflammation,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
   12.9701  -16.5327    0.0000 O   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7804    0.0000 O   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
30193

> <plate>
HYCPK24638

> <well>
I16

> <supplier_cmpd_name>
CUDA

> <ctcr_id>
14859

> <supplier_cmpd_id>
HY-121538

> <smiles>
OC(=O)CCCCCCCCCCCNC(=O)NC1CCCCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121538,CUDA,CUDA}

> <pdid>
PD004595

> <targets>
{Epoxide Hydrolase,PPAR}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
   -9.0983   -3.7436    0.0000 S   0  0
   -9.0978   -5.2436    0.0000 O   0  0
  -10.3970   -4.4942    0.0000 O   0  0
  -10.3985   -2.9940    0.0000 N   0  0
  -11.6982   -3.7444    0.0000 C   0  0
  -13.0509   -3.1261    0.0000 N   0  0
  -14.0523   -4.2429    0.0000 C   0  0
  -13.2997   -5.5404    0.0000 C   0  0
  -11.8331   -5.2256    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  7 25  2  0
 25  3  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
30194

> <plate>
HYCPK24634

> <well>
G18

> <supplier_cmpd_name>
CAY10698

> <ctcr_id>
14133

> <supplier_cmpd_id>
HY-121585

> <smiles>
COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc3nccs3)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121585,CAY10698,CAY10698}

> <pdid>
PD017115

> <targets>
{Lipoxygenase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.8966   -6.6209    0.0000 C   0  0
   -1.8590   -7.7715    0.0000 N   0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9267   -3.8029    0.0000 Cl  0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 19 22  2  0
 22 15  1  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12 30  1  0
M  END
> <name>
CCI_2022

> <id>
30195

> <plate>
HYCPK24641

> <well>
G6

> <supplier_cmpd_name>
(Rac)-MEM 1003

> <ctcr_id>
15301

> <supplier_cmpd_id>
HY-121604

> <smiles>
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(C#N)c2Cl)C(=O)OC(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121604,"(Rac)-MEM 1003","(Rac)-MEM 1003"}

> <pdid>
PD157099

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    7.7930   -3.0106    0.0000 O   0  0
    6.4937   -3.7601    0.0000 C   0  0
    6.4936   -5.2601    0.0000 O   0  0
    5.1943   -3.0089    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.4642   -1.0046    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    5.1945   -1.5080    0.0000 C   0  0
    4.3288   -1.0074    0.0000 O   0  0
    6.4939   -0.7585    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
30196

> <plate>
HYCPK24643

> <well>
B3

> <supplier_cmpd_name>
PS210

> <ctcr_id>
15513

> <supplier_cmpd_id>
HY-121629

> <smiles>
OC(=O)C(C(CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121629,PS210,PS210}

> <pdid>
PD130702

> <targets>
{PDK-1}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
   -1.2978  -12.7528    0.0000 O   0  0
    1.3007  -12.7491    0.0000 O   0  0
    1.3038  -14.2500    0.0000 C   0  0
    2.6046  -14.9985    0.0000 C   0  0
    2.6098  -16.4986    0.0000 C   0  0
    3.9114  -17.2441    0.0000 C   0  0
    5.2079  -16.4896    0.0000 C   0  0
    5.2027  -14.9896    0.0000 N   0  0
    3.9011  -14.2441    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 14 27  1  0
 27 28  2  0
 28 11  1  0
M  END
> <name>
CCI_2022

> <id>
30197

> <plate>
HYCPK24642

> <well>
L8

> <supplier_cmpd_name>
Entinostat

> <ctcr_id>
4609

> <supplier_cmpd_id>
HY-12163

> <smiles>
Nc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2

> <pd_targets>
{CYP3A4,HDAC3,HDAC1,HDAC6,HDAC2,HDAC4,HDAC10,HDAC11,HDAC5,HDAC7,HDAC8,HDAC9,NCOR2,F3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Cytochrome P450",Eraser,"Cytochrome P450 family 3","Histone deacetylase","Cytochrome P450 family 3A","HDAC class I","HDAC class IIb","HDAC class IIa
","HDAC class IV","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","CYP3 family","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","Metabolism of lipids","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases
 of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Biosynthesis of specialized proresolving mediators (SPMs)","Disorders of Nervous Sys
tem Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Signaling by NTRKs","Biosynthesis of DHA-derived SPMs","Pervasive developmental disorders","Transcriptional 
regulation by RUNX2","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Signaling by NTRK1 (TRKA)","Biosynthesis of maresins"
,"Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Regulation of TP53 Activity","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Nuclear Eve
nts (kinase and transcription factor activation)","Biosynthesis of maresin-like SPMs","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulat
es osteoblast differentiation","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","NGF-stimulated transcription"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{S27,Entinostat,209783-80-2,209783802,ms-275,ms275,SNDX-275,SNDX275,"MS 275",MS-27-275,MS27275,"SNDX 275","Entinostat (MS-275)","Entinostat (MS275)",MS275,"MS 27-275","MS 27275","pyridin-3-ylmethyl 4-
((2-aminophenyl)carbamoyl)benzylcarbamate","pyridin3ylmethyl 4((2aminophenyl)carbamoyl)benzylcarbamate","pyridin-3-ylmethyl N-((4-((2-aminophenyl)carbamoyl)phenyl)methyl)carbamat","pyridin3ylmethyl N(
(4((2aminophenyl)carbamoyl)phenyl)methyl)carbamat",T6233,S1053,"Entinostat (MS-275, SNDX-275)",MS-275}

> <pdid>
PD003328

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{4261}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.2989  -12.7506    0.0000 N   0  0
    1.2989  -14.2506    0.0000 C   0  0
   -0.0001  -15.0006    0.0000 C   0  0
   -1.2992  -14.2507    0.0000 C   0  0
   -1.2992  -12.7507    0.0000 N   0  0
   -2.5988  -15.0010    0.0000 C   0  0
   -2.6013  -16.5011    0.0000 C   0  0
   -3.9015  -17.2490    0.0000 C   0  0
   -5.1994  -16.4970    0.0000 C   0  0
   -5.1970  -14.9970    0.0000 N   0  0
   -3.8968  -14.2490    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 14 29  1  0
 29 30  2  0
 30 11  1  0
M  END
> <name>
CCI_2022

> <id>
30198

> <plate>
HYCPK24642

> <well>
I14

> <supplier_cmpd_name>
Mocetinostat

> <ctcr_id>
5444

> <supplier_cmpd_id>
HY-12164

> <smiles>
Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2

> <pd_targets>
{HDAC1,HDAC2,HDAC3,HDAC8,NCOR2,HDAC11,HDAC6,CYP3A4,NCOR1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,"Cytochrome P450","Histone deacetylase","Cytochrome P450 family 3","HDAC class I","HDAC class IV","HDAC class IIb","Cytochrome P450 family 3A","Cytochrome P450 3A
4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","3.5.1.- Histone deacetylases (HDACs)","CYP3 family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle",Metabolism,"Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor rece
ptors and second messengers","Metabolism of lipids","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized pro
resolving mediators (SPMs)","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcript
ional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Do
main Mutants","RUNX2 regulates bone development","Biosynthesis of maresins","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability 
to the NCoR/SMRT complex","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HDAC1,HDAC11,HDAC2,HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Mocetinostat,726169-73-9,726169739,MGCD0103,MGCD-0103,"MGCD 0103","Mocetinostat (MGCD0103)",N-(2-aminophenyl)-4-(((4-pyridin-3-ylpyrimidin-2-yl)amino)methyl)benzamide,N(2aminophenyl)4(((4pyridin3ylpy
rimidin2yl)amino)methyl)benzamide,UNII-A6GWB8T96J,UNIIA6GWB8T96J,"MG 0103","Mocetinostat (MGCD0103, MG0103)",A6GWB8T96J,"Mocetinostat (MGC",T2512,S1122}

> <pdid>
PD011124

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9865515}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    5.0987   -1.8965    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -3.3371   -5.2929    0.0000 C   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 S   0  0
   -3.8982   -0.7550    0.0000 C   0  0
   -5.2494   -1.3765    0.0000 C   0  0
   -6.2536   -0.2622    0.0000 C   0  0
   -5.5041    1.0371    0.0000 C   0  0
   -4.0367    0.7258    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  7 19  1  0
 19  3  1  0
M  END
> <name>
CCI_2022

> <id>
30199

> <plate>
HYCPK24644

> <well>
M3

> <supplier_cmpd_name>
Tipepidine (hydrochloride)

> <ctcr_id>
15722

> <supplier_cmpd_id>
HY-121685A

> <smiles>
Cl.CN1CCCC(=C(c2cccs2)c3cccs3)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121685A,"Tipepidine (hydrochloride)","Tipepidine (hydrochloride)"}

> <pdid>
PD013740

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8030   -1.5008    0.0000 C   0  0
    9.1038   -2.2494    0.0000 C   0  0
    9.1069   -3.7494    0.0000 C   0  0
    9.9690   -1.7479    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.0000    0.0000 O   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9992    0.0004    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 C   0  0
    3.9054    3.7508    0.0000 C   0  0
    2.6053    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
CCI_2022

> <id>
30200

> <plate>
HYCPK24634

> <well>
C10

> <supplier_cmpd_name>
Marimastat

> <ctcr_id>
4586

> <supplier_cmpd_id>
HY-12169

> <smiles>
CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(O)=NO)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL3828531,BB2516;TA2516,SCHEMBL134999,HMS3741O17,BCP10998,BDBM50187450,AK174293,DB-064014,DB064014,FT-0700216,FT0700216,S7156,Marimastat}

> <pdid>

> <targets>
{MMP}

> <classes>
{}

> <pubchem_cids>
{21867770}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
    5.0636    0.3752    0.0000 Cl  0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -1.2996   -2.2502    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1976   -1.5017    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -6.4980    0.7475    0.0000 C   0  0
   -7.7967    1.4998    0.0000 O   0  0
   -7.7956    3.0006    0.0000 C   0  0
   -9.0925    3.7544    0.0000 C   0  0
   -9.0882    5.2543    0.0000 C   0  0
   -7.7871    6.0007    0.0000 N   0  0
   -6.4902    5.2470    0.0000 C   0  0
   -6.4944    3.7470    0.0000 C   0  0
   -5.1995    1.4983    0.0000 C   0  0
   -3.9000    0.7492    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  6
 10 11  2  0
 10 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 20 28  1  0
 28 29  2  0
 29 17  1  0
M  END
> <name>
CCI_2022

> <id>
30201

> <plate>
HYCPK24645

> <well>
N8

> <supplier_cmpd_name>
Prinomastat (hydrochloride)

> <ctcr_id>
15846

> <supplier_cmpd_id>
HY-12170A

> <smiles>
Cl.CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c2ccc(Oc3ccncc3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AG3340 (hydrochloride)","KB-R9896 (hydrochloride)",HY-12170A,"Prinomastat (hydrochloride)","Prinomastat (hydrochloride)"}

> <pdid>
PD067364

> <targets>
{Apoptosis,MMP}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <name>
CCI_2022

> <id>
30202

> <plate>
HYCPK24641

> <well>
A16

> <supplier_cmpd_name>
Valnoctamide

> <ctcr_id>
15269

> <supplier_cmpd_id>
HY-121877

> <smiles>
CCC(C)C(CC)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Valmethamide,HY-121877,Valnoctamide,Valnoctamide}

> <pdid>
PD017292

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6029    5.9967    0.0000 N   0  0
   -1.3002    3.7488    0.0000 N   0  0
   -0.0072    7.5016    0.0000 C   0  0
   -1.3086    8.2476    0.0000 C   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -0.0167   10.5017    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
    2.5814   10.5100    0.0000 Cl  0  0
    1.2895    8.2559    0.0000 C   0  0
    2.5909    7.5100    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
30203

> <plate>
HYCPK24634

> <well>
A4

> <supplier_cmpd_name>
SHP836

> <ctcr_id>
14064

> <supplier_cmpd_id>
HY-121879

> <smiles>
C[C@@H]1CN(C[C@H](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-121879,SHP836,SHP836}

> <pdid>
PD129169

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    5.1953   -1.5031    0.0000 C   0  0
    5.1932   -3.0039    0.0000 C   0  0
    6.4914   -3.7570    0.0000 C   0  0
    7.7918   -3.0092    0.0000 O   0  0
    6.4893   -5.2578    0.0000 C   0  0
    7.7857   -6.0124    0.0000 C   0  0
    7.7805   -7.5124    0.0000 C   0  0
    6.4789   -8.2579    0.0000 N   0  0
    5.1825   -7.5034    0.0000 C   0  0
    5.1876   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
30204

> <plate>
HYCPK24641

> <well>
D4

> <supplier_cmpd_name>
PFK-158

> <ctcr_id>
11723

> <supplier_cmpd_id>
HY-12203

> <smiles>
c12c(ccc(n1)C(F)(F)F)ccc(c2)/C=C/C(=O)c1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PFK158,T3105,PFK-158}

> <pdid>
PD098965

> <targets>
{PFKFB3,Apoptosis,Autophagy}

> <classes>
{Metabolism,Apoptosis,Autophagy}

> <pubchem_cids>
{132399065}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
30205

> <plate>
HYCPK24641

> <well>
D6

> <supplier_cmpd_name>
PFK-015

> <ctcr_id>
11733

> <supplier_cmpd_id>
HY-12204

> <smiles>
C(=O)(/C=C/c1nc2c(cc1)cccc2)c1ccncc1

> <pd_targets>
{PFKFB3}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,Phosphatases,"Sugar phosphatases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis,"Regulation of glycolysis by fructose 2","6-bisphosphate metabolism"}

> <broad_targets>
{PFKFB3}

> <broad_moa>
{"phosphofructokinase inhibitor"}

> <synonyms>
{FK01,PFK-015,PFK015,4382-63-2,4382632,PFK15,1-(Pyridin-4-yl)-3-(quinolin-2-yl)prop-2-en-1-one,1(Pyridin4yl)3(quinolin2yl)prop2en1one,CHEMBL3105836,(E)-1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one,(E
)1pyridin4yl3quinolin2ylprop2en1one,1-(4-Pyridinyl)-3-(2-quinolinyl)-2-propen-1-one,1(4Pyridinyl)3(2quinolinyl)2propen1one,"PFK 15",SCHEMBL2702934,SCHEMBL16534534,AOB4632,SYN521,T2455}

> <pdid>
PD010364

> <targets>
{Autophagy,PFKFB3}

> <classes>
{Metabolism,Autophagy}

> <pubchem_cids>
{25142799}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.2898   -5.8531    0.0000 O   0  0
    6.6017   -7.3203    0.0000 C   0  0
    5.3027   -8.0704    0.0000 C   0  0
    4.1880   -7.0667    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
M  END
> <name>
CCI_2022

> <id>
30206

> <plate>
HYCPK24641

> <well>
K12

> <supplier_cmpd_name>
AC1903

> <ctcr_id>
15323

> <supplier_cmpd_id>
HY-122051

> <smiles>
C(Nc1nc2ccccc2n1Cc3ccccc3)c4occc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122051,AC1903,AC1903}

> <pdid>
PD085517

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
    5.1983    1.5012    0.0000 C   0  0
    3.8995    2.2517    0.0000 C   0  0
    3.9004    3.7517    0.0000 F   0  0
    5.1989    3.0010    0.0000 F   0  0
    2.5997    1.5012    0.0000 C   0  0
    1.3009    2.2517    0.0000 O   0  0
    2.5988    0.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2636    2.2496    0.0000 C   0  0
   -2.5801   -0.0303    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5981   -6.0000    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -9.7500    0.0000 C   0  0
    2.5800   -8.9695    0.0000 C   0  0
    1.2639  -11.2496    0.0000 C   0  0
    0.0000  -10.5000    0.0000 C   0  0
    0.0000  -12.0000    0.0000 O   0  0
   -1.2990   -9.7500    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -6.7500    0.0000 C   0  0
   -2.5988  -10.5004    0.0000 C   0  0
   -3.8978  -11.2504    0.0000 N   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 15 14  1  6
 15  8  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 20  1  0
 33 25  1  0
 33 34  1  1
 31 35  1  0
 35 36  3  0
 21 37  1  0
 37 16  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40  8  1  0
M  END
> <name>
CCI_2022

> <id>
30207

> <plate>
HYCPK24643

> <well>
K20

> <supplier_cmpd_name>
Omaveloxolone

> <ctcr_id>
15574

> <supplier_cmpd_id>
HY-12212

> <smiles>
CC(F)(F)C(=O)N[C@]12CCC(C)(C)C[C@H]1[C@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RTA 408",HY-12212,Omaveloxolone,Omaveloxolone}

> <pdid>
PD016358

> <targets>
{Apoptosis,Keap1-Nrf2,STING}

> <classes>
{Apoptosis,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    3.9004    3.7517    0.0000 C   0  0
    3.8995    2.2517    0.0000 C   0  0
    2.5997    1.5012    0.0000 N   0  0
    2.5988    0.0004    0.0000 C   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2636    2.2496    0.0000 C   0  0
   -2.5801   -0.0303    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5981   -6.0000    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -9.7500    0.0000 C   0  0
    2.5800   -8.9695    0.0000 C   0  0
    1.2639  -11.2496    0.0000 C   0  0
    0.0000  -10.5000    0.0000 C   0  0
    0.0000  -12.0000    0.0000 O   0  0
   -1.2990   -9.7500    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -6.7500    0.0000 C   0  0
   -2.5988  -10.5004    0.0000 C   0  0
   -3.8978  -11.2504    0.0000 N   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 13 12  1  6
 13  6  1  0
 13 14  1  0
 14 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 18  1  0
 31 23  1  0
 31 32  1  1
 29 33  1  0
 33 34  3  0
 19 35  1  0
 35 14  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 38  6  1  0
M  END
> <name>
CCI_2022

> <id>
30208

> <plate>
HYCPK24643

> <well>
M4

> <supplier_cmpd_name>
CDDO-EA

> <ctcr_id>
15592

> <supplier_cmpd_id>
HY-12213

> <smiles>
CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CDDO ethyl amide",TP319,"RTA 405",HY-12213,CDDO-EA,CDDO-EA}

> <pdid>
PD102154

> <targets>
{Keap1-Nrf2}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.1130   -0.0905    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    2.5989   -0.0002    0.0000 C   0  0
    1.3015    2.2494    0.0000 C   0  0
    1.3019    0.7494    0.0000 N   0  0
    2.6012   -0.0002    0.0000 C   0  0
    0.0022    2.9989    0.0000 N   0  0
    6.6257    0.4635    0.0000 C   0  0
    7.5074   -0.7500    0.0000 N   0  0
    6.6257   -1.9635    0.0000 N   0  0
    9.0074   -0.7500    0.0000 C   0  0
    7.0884    1.8885    0.0000 C   0  0
    7.5517    3.3152    0.0000 N   0  0
   -3.8971    0.7500    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  1  6
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 20 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 12  2  0
 25 27  1  0
 24 28  1  0
 28 29  3  0
  3 30  1  0
M  END
> <name>
CCI_2022

> <id>
30209

> <plate>
HYCPK24639

> <well>
E20

> <supplier_cmpd_name>
Lorlatinib

> <ctcr_id>
11907

> <supplier_cmpd_id>
HY-12215

> <smiles>
c1cc(cc2c1C(=O)N(C)Cc1c(c3cc(O[C@@H]2C)c(nc3)N)c(n(n1)C)C#N)F

> <pd_targets>
{LTK,FES,ALK,PTK2B,FRK,NTRK2,TNK2,NTRK1,NTRK3,FER,ROS1,PTK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fer family","TKL protein kinase STKR family","Tyrosin
e protein kinase Fak family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Sev family","TKL protein kinase STK
R Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) rec
eptor family","Fer family","Fak family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Signal Transduction",Disease,"Nervous system development","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Signaling by R
eceptor Tyrosine Kinases","Infectious disease","Axon guidance","Signaling by Interleukins","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by SCF-KIT","Leishmania infection","Semaphorin
 interactions","Interleukin-2 family signaling","PTEN Regulation","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","Parasite infection","CRMPs in Sema3A signaling","Interleukin-2 signaling","Re
gulation of PTEN stability and activity","Activation of TRKA receptors","Signalling to ERKs","Activated NTRK3 signals through PI3K","Leishmania phagocytosis","NGF-independant TRKA activation","Prolong
ed ERK activation events","FCGR3A-mediated phagocytosis","ARMS-mediated activation"}

> <broad_targets>
{ALK,FES,ROS1}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{2641AH,Lorlatinib,1454846-35-5,1454846355,PF-06463922,PF06463922,Loratinib,Lorbrena,UNII-OSP71S83EU,UNIIOSP71S83EU,"PF 06463922",OSP71S83EU,CHEMBL3286830,C21H19FN6O2,"Lorlatinib (PF-06463922)","Lorla
tinib (PF06463922)","1454846-35-5 (free base)","1454846355 (free base)",MFCD28144520,lorlatinibum,Lorviqua,PF-,PF,T3061}

> <pdid>
PD013003

> <targets>
{ALK,"ALK (L1196M)",ROS1,"LTK (TYK1)",Apoptosis,ROS}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71731823}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 Cl  0  0
   -5.2096    5.9863    0.0000 N   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -3.9220    8.2429    0.0000 O   0  0
   -6.5200    8.2297    0.0000 N   0  0
   -7.8153    7.4732    0.0000 C   0  0
   -9.1181    8.2166    0.0000 O   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 N   0  0
   -9.1036    5.2162    0.0000 C   0  0
  -10.3989    4.4597    0.0000 N   0  0
   -0.0128    6.0039    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 19  1  0
 25 27  1  0
 27 28  3  0
 13 29  1  0
M  END
> <name>
CCI_2022

> <id>
30210

> <plate>
HYCPK24635

> <well>
N4

> <supplier_cmpd_name>
Resmetirom

> <ctcr_id>
12775

> <supplier_cmpd_id>
HY-12216

> <smiles>
CC(C)c1cc(n[nH]c1=O)Oc1c(cc(cc1Cl)n1c(=O)[nH]c(=O)c(n1)C#N)Cl

> <pd_targets>
{THRB,THRA,CYP2C9}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 fa
mily 2C","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1A. Thyroid hormone receptors","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Post-translational protein modification","Biological oxidations",SUMOylation,"Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins
","Cytochrome P450 - arranged by substrate type","SUMOylation of intracellular receptors",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MGL-3196,MGL3196,Resmetirom,920509-32-6,920509326,VIA-3196,VIA3196,UNII-RE0V0T1ES0,UNIIRE0V0T1ES0,"MGL 3196",RE0V0T1ES0,CHEMBL3261331,"Resmetirom (USAN)","Resmetirom (USAN/INN)","Resmetirom (MGL-3196
)","Resmetirom (MGL3196)",C17H12Cl2N6O4,SCHEMBL2927241,HMS3746A03,AMY16881,BCP24624,EX-A2477,EXA2477,2544AH,BDBM,T3595}

> <pdid>
PD058367

> <targets>
{THR-¦Â,Thyroid Hormone Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{15981237}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    2.5795    7.5047    0.0000 N   0  0
    3.7887    8.3707    0.0000 C   0  0
    3.3179    9.7949    0.0000 C   0  0
    1.8179    9.7874    0.0000 C   0  0
    1.3616    8.3585    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -5.1072    0.0000    0.0000 C   0  0  1  0  0  0
   -5.7538   -1.3554    0.0000 C   0  0
   -7.2495   -1.4683    0.0000 O   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0  2  0  0  0
   -5.2988    2.5869    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
 25 20  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  6
M  END
> <name>
CCI_2022

> <id>
30211

> <plate>
HYCPK24637

> <well>
A7

> <supplier_cmpd_name>
TAK-071

> <ctcr_id>
14633

> <supplier_cmpd_id>
HY-122190

> <smiles>
Cc1c(Cc2ccc(cc2)n3cccn3)cc4C(=O)N(Cc4c1F)[C@H]5COCC[C@@H]5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122190,TAK-071,TAK-071}

> <pdid>
PD121826

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.2589   -4.1433    0.0000 C   0  0
    3.7633   -4.3024    0.0000 C   0  0
    3.5094   -5.8219    0.0000 C   0  0
    2.3150   -6.8496    0.0000 C   0  0
    1.0519   -6.0621    0.0000 C   0  0
    1.3149   -4.5998    0.0000 C   0  0
    2.4973   -3.5330    0.0000 C   0  0
    2.7260   -4.5010    0.0000 C   0  0
    3.6749   -6.6120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14 15  1  0
 15  3  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 17  1  0
 21 26  1  0
 26 17  1  0
M  END
> <name>
CCI_2022

> <id>
30212

> <plate>
HYCPK24637

> <well>
P3

> <supplier_cmpd_name>
R243

> <ctcr_id>
14785

> <supplier_cmpd_id>
HY-122219

> <smiles>
C(CN1COc2cc3OCOc3cc2C1)OC45CC6CC(CC(C6)C4)C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122219,R243,R243}

> <pdid>
PD155920

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
   10.1876   -2.2596    0.0000 Cl  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 C   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    7.6876   -2.2596    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  7 24  1  0
 24 25  1  0
 25  4  1  0
  2 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
30213

> <plate>
HYCPK24640

> <well>
B15

> <supplier_cmpd_name>
GBR 12935 (dihydrochloride)

> <ctcr_id>
12156

> <supplier_cmpd_id>
HY-12242

> <smiles>
Cl.C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1.Cl

> <pd_targets>
{FTL,PMP22,LMNA,ALDH1A1,KMT2A,MEN1,BLM,NPSR1,GMNN,SLC6A3,SIGMAR1,SLC6A4,RORC,LEF,THPO,SLC6A2,CYP2C19,MAPT,HIF1A,CYP2C9,NFKB1,MAPK1,CHRM1,TP53,CYP2D6,CYP1A2,ALOX15,HSD17B10,TSHR,LMP1,MTOR}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Transcription factor","Other cytosolic protein",Oxidoreductase,Reader,"Family A G protein
-coupled receptor","Electrochemical transporter","Nuclear receptor",Protease,"Cytochrome P450",Kinase,Bromodomain,"Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormo
ne receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Short peptide receptor (family A GPCR)","S
LC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 2C","CMGC protein kinase group","Monoamine receptor","Cytoc
hrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Atypical protein kinase group","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Metallo prote
ase M34 family","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase MAPK family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Atypical protein kinase PIKK family
","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Sigma receptors","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 
2.7.x.x)","Eicosanoid turnover","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP1 family",Lipoxygenases,"Glycoprotein hormone receptors",Atypical,"Monoamine transporter subfamily","Mitogen-activated protein kinas
es (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Developmental Biology","Cell Cycle",Metabolism,"DNA Repair",Disease,"Neuronal System","Gene expression (Transcription)",Hemostasis,"Cellular responses to external stimul
i","Immune System","Signal Transduction","Membrane Trafficking","Nervous system development",Mitotic,"Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Disorders of transme
mbrane transporters","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","Cellular responses to stress","Cytokine Signaling in I
mmune system","Innate Immune System","Signaling by GPCR","Cell Cycle Checkpoints","Metabolism of lipids","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","M Phase","Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","Mitotic G1 phase and G1/S transition","SLC t
ransporter disorders","SARS-CoV Infections","Neurotransmitter clearance","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Neurotransmit
ter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR ligand binding","G1/S DNA Damage Checkpoints","Biosyn
thesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","Ethanol oxidation","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Potential th
erapeutics for SARS","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Defective SLC6A2 causes orthostatic intolerance (OI)",
"Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interleukin-1 family s
ignaling","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53
","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","RUNX3 Regulates Immu
ne Response and Cell Migration",Xenobiotics,"Post NMDA receptor activation events","Interleukin-1 signaling","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","p53-Dependen
t G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammator
y cytokines production","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Muscarinic acetylcholine receptors","Stabiliz
ation of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Initiation o
f Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligas
e COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AGTR1,SLC6A3}

> <broad_moa>
{"dopamine reuptake inhibitor"}

> <synonyms>
{"BR 1293","GBR 12935 dihydrochloride",67469-81-2,67469812,"67469 81 2","GBR-12935 dihydrochloride","GBR12935 dihydrochloride","GBR 12935 (dihydrochloride)","1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpr
opyl)piperazine dihydrochloride","1(2(Diphenylmethoxy)ethyl)4(3phenylpropyl)piperazine dihydrochloride","1 (2 (Diphenylmethoxy)ethyl) 4 (3 phenylpropyl)piperazine dihydrochloride",MFCD00083175,"1-(2-D
IPHENYLMETHOXYETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE DI","1(2DIPHENYLMETHOXYETHYL)4(3PHENYLPROPYL)PIPERAZINE DI","1 (2 DIPHENYLMETHOXYETHYL) 4 (3 PHENYLPROPYL)PIPERAZINE DI",T1871,GBR-12935}

> <pdid>
PD049683

> <targets>
{Dopamine,Dopamine Transporter}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{11957553}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1017   -6.1219    0.0000 N   0  0
   -4.6332   -7.5468    0.0000 N   0  0
   -3.1332   -7.5416    0.0000 C   0  0
   -2.6746   -6.1134    0.0000 S   0  0
   -2.2458   -8.7488    0.0000 C   0  0
   -0.7540   -8.5846    0.0000 C   0  0
    0.1349   -9.7939    0.0000 C   0  0
    1.6267   -9.6296    0.0000 C   0  0
    2.5156  -10.8389    0.0000 C   0  0
    4.0069  -10.6770    0.0000 N   0  0
    4.8928  -11.8874    0.0000 N   0  0
    4.2875  -13.2598    0.0000 C   0  0
    2.7963  -13.4219    0.0000 C   0  0
    1.9104  -12.2115    0.0000 C   0  0
    5.1715  -14.4727    0.0000 N   0  0
    4.5639  -15.8451    0.0000 C   0  0
    3.0724  -16.0045    0.0000 O   0  0
    5.4478  -17.0580    0.0000 C   0  0
    4.8403  -18.4303    0.0000 C   0  0
    5.7220  -19.6439    0.0000 C   0  0
    5.1120  -21.0142    0.0000 C   0  0
    3.6202  -21.1711    0.0000 C   0  0
    2.7384  -19.9577    0.0000 C   0  0
    3.3484  -18.5873    0.0000 C   0  0
    5.9917  -22.2302    0.0000 O   0  0
    5.3794  -23.6004    0.0000 C   0  0
    6.2586  -24.8157    0.0000 F   0  0
    3.8873  -23.7547    0.0000 F   0  0
    4.7668  -24.9696    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 32 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
CCI_2022

> <id>
30214

> <plate>
HYCPK24641

> <well>
N8

> <supplier_cmpd_name>
Telaglenastat

> <ctcr_id>
11501

> <supplier_cmpd_id>
HY-12248

> <smiles>
c1ccnc(c1)CC(=O)Nc1nnc(s1)CCCCc1nnc(cc1)NC(=O)Cc1cc(ccc1)OC(F)(F)F

> <pd_targets>
{GLS}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.5.1.2 Glutaminases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{GLS}

> <broad_moa>
{"glutaminase inhibitor"}

> <synonyms>
{B83,CB-839,CB839,1439399-58-2,1439399582,Telaglenastat,UNII-U6CL98GLP4,UNIIU6CL98GLP4,U6CL98GLP4,63J,"CB 839","Telaglenastat (USAN)",CB-839(Telaglenastat),CB839(Telaglenastat),"Telaglenastat (USAN/IN
N)",GTPL9053,"CB-839 (WHO-DD)","CB839 (WHODD)",CHEMBL3639788,SCHEMBL14987180,BDBM109086,HMS3741E19,HMS3873G13,AMY168,T6797}

> <pdid>
PD012997

> <targets>
{GLUT,Autophagy,Glutaminase}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71577426}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  3
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
    4.3570   -0.0307    0.0000 O   0  0
    5.8565   -0.0701    0.0000 C   0  0  2  0  0  0
    6.7662    1.1203    0.0000 C   0  0
    6.1904    2.5053    0.0000 O   0  0
    6.2823   -1.5084    0.0000 C   0  0  1  0  0  0
    7.6962   -2.0093    0.0000 O   0  0
    5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
    4.9973   -3.8571    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  5
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  1
 10 12  1  0
 12  5  1  0
 12 13  1  1
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 21 14  1  0
M  CHG  2   2   1  20  -1
M  END
> <name>
CCI_2022

> <id>
30215

> <plate>
HYCPK24638

> <well>
C6

> <supplier_cmpd_name>
7-Methylguanosine

> <ctcr_id>
14814

> <supplier_cmpd_id>
HY-122524

> <smiles>
C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3nc(N)nc([O-])c13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122524,7-Methylguanosine,7-Methylguanosine}

> <pdid>
PD157115

> <targets>
{Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
   10.0554   -3.3752    0.0000 (E) 0  0
    7.4155   -4.6562    0.0000 C   0  0
    6.8054   -3.2859    0.0000 C   0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.5517   -0.8722    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    5.3382   -2.9741    0.0000 S   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  6 24  1  0
 24  3  1  0
A    1
(E)
M  END
> <name>
CCI_2022

> <id>
30216

> <plate>
HYCPK24641

> <well>
D18

> <supplier_cmpd_name>
Retro-2

> <ctcr_id>
15286

> <supplier_cmpd_id>
HY-122571

> <smiles>
['(E)'].Cc1ccc(\C=N\c2ccccc2C(=O)Nc3ccccc3)s1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122571,Retro-2,Retro-2}

> <pdid>
PD157119

> <targets>
{Autophagy,Filovirus,Parasite}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -6.5006    3.7261    0.0000 O   0  0
   -5.1903    1.4829    0.0000 O   0  0
    1.2953    3.7535    0.0000 C   0  0
    1.2948    5.2536    0.0000 C   0  0
    2.5936    6.0040    0.0000 C   0  0
    3.8929    5.2545    0.0000 C   0  0
    5.1916    6.0050    0.0000 O   0  0
    3.8935    3.7545    0.0000 C   0  0
    2.5947    3.0040    0.0000 C   0  0
    5.1920    3.0020    0.0000 C   0  0
    6.4920    3.7502    0.0000 O   0  0
    5.1904    1.5020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28 22  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
CCI_2022

> <id>
30217

> <plate>
HYCPK24642

> <well>
I20

> <supplier_cmpd_name>
Aurintricarboxylic acid

> <ctcr_id>
2144

> <supplier_cmpd_id>
HY-122575

> <smiles>
OC(=O)c1cc(ccc1O)C(c2ccc(O)c(c2)C(O)=O)=C3C=CC(=O)C(=C3)C(O)=O

> <pd_targets>
{CYP2C9,KMT2A,TSHR,TDP1,MAPT,IMPA1,ALOX15,CYP2D6,MPG,HSPD1,HSPE1,THRB,HSD17B10,KDM4E,APEX1,C9,USP2,ATG4B,BRCA1,PMP22,NS1,RECQL,ALDH1A1,HIF1A,HPGD,GMNN,GROES,GROL,POLI,CYP2C19,PKM,ALOX12,L3MBTL1,AMPC,L
MNA,POLH,NFO,BLM,THPO,LEF,POLB,ALD,GNAI1,RGS12,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Transcription factor","Unclassified protein","Other nuclear protein","Cytochrome P450",Reader,"Family A G protein-coupled 
receptor",Hydrolase,Oxidoreductase,"Nuclear receptor",Eraser,Protease,Transferase,"Cytochrome P450 family 2",Bromodomain,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lysi
ne demethylase","Cysteine protease","Methyl-lysine/arginine binding protein","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 family 2
D","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Cysteine protease CA clan","MBT domain","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 2C9","Cy
tochrome P450 2D6","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C19 family","Cysteine protease C1A family","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrom
e P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Inositol phosphate turnover","Eicosanoid turnover","Nuclear hormone receptors","Peptidases and protein
ases","2.7.1.40 Pyruvate kinases","CYP2 family: drug metabolising subset","2.1.1.43 Histone methyltransferases (HMTs)","Glycoprotein hormone receptors","Inositol monophosphatase",Lipoxygenases,"1A. Th
yroid hormone receptors","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","Prostaglandin synthases","CYP1 family","C19: Ubiquitin-specific protease","C54: Aut2 peptidase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"DNA Repair","Neuronal System","Metabolism of proteins","Immune System",Autophagy,"Developmental Biology","Cellular responses to external stimuli"
,"Cell Cycle",Hemostasis,"Biological oxidations","RNA Polymerase II Transcription","Infectious disease","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Inositol phosphate met
abolism","Metabolism of lipids","Base Excision Repair","Post-translational protein modification","Metabolism of amino acids and derivatives","Innate Immune System",Macroautophagy,"Nervous system devel
opment","Cellular responses to stress",Mitotic,"DNA Damage Bypass","Metabolism of carbohydrates","Platelet activation","signaling and aggregation","Phase I - Functionalization of compounds","Generic T
ranscription Pathway","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Biosyn
thesis of specialized proresolving mediators (SPMs)","Base-Excision Repair","AP Site Formation",SUMOylation,"Branched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Complement c
ascade","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Translesion synthesis by Y fa
mily DNA polymerases bypasses lesions on DNA template","Glucose metabolism","M Phase","Platelet Aggregation (Plug Formation)","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by su
bstrate type","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs",Depurination,"SU
MO E3 ligases SUMOylate target proteins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Regulation of Complement cascade","Transcriptional Regulation by TP53","HDR thr
ough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs",
"G1/S Transition","Termination of translesion DNA synthesis",Glycolysis,"Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins",Xenobiotics,"RUNX1 regulates genes involved in megakary
ocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Cleavage of the 
damaged purine","SUMOylation of intracellular receptors","PCNA-Dependent Long Patch Base Excision Repair","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Biosynthesis of D-
series resolvins","Activation of the pre-replicative complex","Mitotic Anaphase","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs",
"Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived maresins","Regula
tion of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Degradation","Presynaptic phase of 
homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"aurintricarboxylic acid",4431-00-9,4431009,"Aluminon free acid","aurin tricarboxylic acid",Aluminon,MFCD00011663,UNII-NP9O8E29QW,UNIINP9O8E29QW,ATA,NP9O8E29QW,"5,5'-(3-Carboxy-4-oxocyclohexa-2,5-die
nylidenemethylene)di(salicylic acid)","5,5'(3Carboxy4oxocyclohexa2,5dienylidenemethylene)di(salicylic acid)",MLS002153482,C,1505163,"AURIN TRICARBOXYLIC ACID"}

> <pdid>
PD000590

> <targets>
{Apoptosis,Influenza Virus,MicroRNA,P2X Receptor,Topoisomerase}

> <classes>
{apoptosis inhibitor,topoisomerase II inhibitor,Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2259}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1969   -1.5004    0.0000 C   0  0
   -6.4959   -2.2504    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0
   -1.2954   -5.2488    0.0000 N   0  0
   -1.2978   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  2  0
 13  5  1  0
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
30218

> <plate>
HYCPK24637

> <well>
P5

> <supplier_cmpd_name>
BRD6989

> <ctcr_id>
14787

> <supplier_cmpd_id>
HY-122586

> <smiles>
CC1CCc2nc(N)c(C#N)c(c2C1)c3cccnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122586,BRD6989,BRD6989}

> <pdid>
PD080379

> <targets>
{CDK,Interleukin Related}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.7616   -9.1692    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6947   -6.3191    0.0000 C   0  0
   -3.6951   -7.4368    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    5.0949   -8.1338    0.0000 O   0  0
    6.5913   -8.0187    0.0000 C   0  0
    7.4399   -9.2566    0.0000 C   0  0
    8.9355   -9.1416    0.0000 F   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19  9  2  0
 19 12  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  2  0
 29 20  1  0
M  END
> <name>
CCI_2022

> <id>
30219

> <plate>
HYCPK24635

> <well>
A10

> <supplier_cmpd_name>
DPA-714

> <ctcr_id>
14260

> <supplier_cmpd_id>
HY-122607

> <smiles>
CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)c3ccc(OCCF)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122607,DPA-714,DPA-714}

> <pdid>
PD126144

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 N   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.5957   -3.5683    0.0000 O   0  0
   -7.0602   -6.1110    0.0000 C   0  0
   -8.4799   -6.5540    0.0000 O   0  0
   -8.4796   -8.0540    0.0000 C   0  0
   -7.0530   -8.5173    0.0000 C   0  0
   -6.1715   -7.3036    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0313    0.4623    0.0000 C   0  0
   -6.3291   -0.2877    0.0000 N   0  0
   -7.6282    0.4623    0.0000 C   0  0
   -7.6282    1.9623    0.0000 C   0  0
   -6.3291    2.7123    0.0000 C   0  0
   -5.0313    1.9623    0.0000 C   0  0
   -3.6048    2.4258    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28  6  1  0
 28 20  1  0
M  END
> <name>
CCI_2022

> <id>
30220

> <plate>
HYCPK24641

> <well>
E5

> <supplier_cmpd_name>
S29434

> <ctcr_id>
15292

> <supplier_cmpd_id>
HY-122614

> <smiles>
COc1ccc2c(n1)c(CCNC(=O)c3occc3)c4c5ncccc5Cn24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NMDPEF,HY-122614,S29434,S29434}

> <pdid>
PD126087

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -8.5414    0.2909    0.0000 C   0  0
   -9.1445   -1.0825    0.0000 C   0  0
   -8.2567   -2.2916    0.0000 C   0  0
   -6.7657   -2.1272    0.0000 C   0  0
   -6.1626   -0.7538    0.0000 C   0  0
   -8.8601   -3.6656    0.0000 C   0  0
  -10.3509   -3.8325    0.0000 C   0  0
  -10.9519   -5.2068    0.0000 C   0  0
  -10.0621   -6.4144    0.0000 C   0  0
   -8.5714   -6.2477    0.0000 C   0  0
   -7.9705   -4.8734    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 14 28  1  0
 28 10  1  0
M  END
> <name>
CCI_2022

> <id>
30221

> <plate>
HYCPK24640

> <well>
H9

> <supplier_cmpd_name>
Mcl1-IN-8

> <ctcr_id>
15189

> <supplier_cmpd_id>
HY-122627

> <smiles>
OCCN1CCN(CC1)C2=NC(=O)\C(=C\c3ccc(cc3)c4ccccc4)\S2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122627,Mcl1-IN-8,Mcl1-IN-8}

> <pdid>
PD126086

> <targets>
{Apoptosis,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    7.7905   -6.0071    0.0000 Cl  0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
   -0.0031   -1.4947    0.0000 N   0  0
   -1.2990   -0.7393    0.0000 C   0  0
   -2.6011   -1.4840    0.0000 O   0  0
   -1.2928    0.7607    0.0000 C   0  0
   -2.5888    1.5160    0.0000 C   0  0
   -2.5826    3.0160    0.0000 C   0  0
   -1.2805    3.7607    0.0000 C   0  0
   -1.2743    5.2606    0.0000 Cl  0  0
    0.0154    3.0053    0.0000 C   0  0
    0.0093    1.5053    0.0000 C   0  0
    1.3052    0.7500    0.0000 N   0  0
    3.8983   -0.7549    0.0000 C   0  0
    5.1987   -0.0072    0.0000 N   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5944   -6.0070    0.0000 Cl  0  0
    5.1924   -6.0070    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20  9  1  0
  8 21  1  0
 21 22  3  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
M  END
> <name>
CCI_2022

> <id>
30222

> <plate>
HYCPK24645

> <well>
D10

> <supplier_cmpd_name>
Ciliobrevin D

> <ctcr_id>
15780

> <supplier_cmpd_id>
HY-122632

> <smiles>
Clc1ccc(C(=O)\C(=C\2/NC(=O)c3ccc(Cl)cc3N2)\C#N)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122632,"Ciliobrevin D","Ciliobrevin D"}

> <pdid>
PD144420

> <targets>
{Hedgehog}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    7.1946   -4.0338    0.0000 Cl  0  0
    4.2962  -11.0707    0.0000 C   0  0
    3.6488   -9.7176    0.0000 N   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 11  2  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
CCI_2022

> <id>
30223

> <plate>
HYCPK24642

> <well>
G20

> <supplier_cmpd_name>
Mefuparib (hydrochloride)

> <ctcr_id>
15407

> <supplier_cmpd_id>
HY-122661

> <smiles>
Cl.CNCc1ccc(cc1)c2oc3c(cc(F)cc3c2)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MPH,HY-122661,"Mefuparib (hydrochloride)","Mefuparib (hydrochloride)"}

> <pdid>
PD131734

> <targets>
{Apoptosis,PARP}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
30224

> <plate>
HYCPK24640

> <well>
H7

> <supplier_cmpd_name>
sAJM589

> <ctcr_id>
15187

> <supplier_cmpd_id>
HY-122683

> <smiles>
Oc1cc2nc3ccccc3nc2c4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122683,sAJM589,sAJM589}

> <pdid>
PD126083

> <targets>
{c-Myc}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0102   -7.5017    0.0000 C   0  0
   -1.2863   -8.2560    0.0000 O   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 C   0  0
    2.6180  -10.4970    0.0000 C   0  0
    2.6204  -11.9970    0.0000 C   0  0
    1.3226  -12.7491    0.0000 C   0  0
    0.0223  -12.0012    0.0000 C   0  0
    0.0199  -10.5012    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
30225

> <plate>
HYCPK24635

> <well>
A8

> <supplier_cmpd_name>
PTGR2-IN-1

> <ctcr_id>
14273

> <supplier_cmpd_id>
HY-122716

> <smiles>
COc1ccccc1N2CCN(CC2)C(=O)Cc3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122716,PTGR2-IN-1,PTGR2-IN-1}

> <pdid>
PD157126

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1762  -10.5114    0.0000 C   0  0
    3.8787   -9.7587    0.0000 O   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0928    0.7442    0.0000 F   0  0
   -6.4948    0.7483    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    1.2805   -8.2466    0.0000 O   0  0
   -0.0149   -7.4903    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  2  0
 21 10  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
30226

> <plate>
HYCPK24643

> <well>
O20

> <supplier_cmpd_name>
STL127705

> <ctcr_id>
15605

> <supplier_cmpd_id>
HY-122727

> <smiles>
COc1ccc(CCNc2ncc3C(=O)N(C(=O)Nc3n2)c4cccc(F)c4)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122727,STL127705,STL127705}

> <pdid>
PD126080

> <targets>
{DNA-PK}

> <classes>
{Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2115    3.8621    0.0000 C   0  0
    2.6792    3.5523    0.0000 C   0  0
    3.6813    4.6685    0.0000 C   0  0
    3.2157    6.0944    0.0000 C   0  0
    1.7480    6.4042    0.0000 C   0  0
    0.7459    5.2880    0.0000 N   0  0
   -0.7533    5.2861    0.0000 N   0  0
   -1.2147    3.8589    0.0000 C   0  0
   -2.6386    3.3846    0.0000 C   0  0
   -3.0530    1.9485    0.0000 C   0  0
   -4.5093    1.5889    0.0000 C   0  0
   -5.5488    2.6704    0.0000 C   0  0
   -5.1320    4.1113    0.0000 C   0  0
   -3.6757    4.4708    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
30227

> <plate>
HYCPK24644

> <well>
F14

> <supplier_cmpd_name>
FR 180204

> <ctcr_id>
11454

> <supplier_cmpd_id>
HY-12275

> <smiles>
Nc1c2cc(nnc2n[nH]1)c1c2ccccn2nc1c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MAPK1,MAPK3}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{865362-74-9,865362749,"FR 180204",FR180204,FR-180204,"ERK inhibitor II","5-(2-PHENYLPYRAZOLO(1,5-A)PYRIDIN-3-YL)-1H-PYRAZOLO(3,4-C)PYRIDAZIN-3-AMINE","5(2PHENYLPYRAZOLO(1,5A)PYRIDIN3YL)1HPYRAZOLO(3,4
C)PYRIDAZIN3AMINE",CHEMBL259551,"5-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-2H-pyrazolo(3,4-c)pyridazin-3-amine","5(2phenylpyrazolo(1,5a)pyridin3yl)2Hpyrazolo(3,4c)pyridazin3amine",C18H13N7,5-(2-,5(2,T19
56}

> <pdid>

> <targets>
{ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{11493598}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    2.5644    4.5240    0.0000 C   0  0
    5.1649    9.0271    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
 25 26  1  0
 26 14  1  0
 10 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
CCI_2022

> <id>
30228

> <plate>
HYCPK24635

> <well>
O3

> <supplier_cmpd_name>
´-Tocotrienol

> <ctcr_id>
14442

> <supplier_cmpd_id>
HY-122778

> <smiles>
CC(=CCC\C(=C\CC\C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)\C)\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122778,´-Tocotrienol,´-Tocotrienol}

> <pdid>
PD019887

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    8.2992  -10.5861    0.0000 C   0  0
    7.7933   -9.1740    0.0000 C   0  0
    8.7636   -8.0301    0.0000 C   0  0
    6.3168   -8.9050    0.0000 O   0  0
    5.8106   -7.4921    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    3.3624   -8.3640    0.0000 C   0  0
    2.3901   -9.5062    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8781   -1.4381    0.0000 N   0  0
   -4.3396   -0.0100    0.0000 C   0  0
   -5.8069    0.3054    0.0000 C   0  0
   -6.2681    1.7327    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  3  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 18  1  0
 26 22  2  0
 23 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
30229

> <plate>
HYCPK24639

> <well>
F22

> <supplier_cmpd_name>
Ozanimod

> <ctcr_id>
8194

> <supplier_cmpd_id>
HY-12288

> <smiles>
CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NCCO

> <pd_targets>
{S1PR3,S1PR4,S1PR5,S1PR1,S1PR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{Ozanimod,1306760-87-1,1306760871,RPC1063,"Ozanimod (RPC1063)",RPC-1063,UNII-Z80293URPV,UNIIZ80293URPV,Z80293URPV,"Ozanimod (USAN:INN)",Zeposia,"RPC 1063","Ozanimod; RPC1063","Ozanimod (USAN/INN)",GTP
L8709,SCHEMBL2195490,CHEMBL3707247,AMY3373,BCP16513,EX-A1316,EXA1316,RPC1063:RPC-106,RPC1063:RPC106,T6923,S7952}

> <pdid>
PD049163

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{52938427}

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8704   -5.2548    0.0000 C   0  0
   -5.1668   -6.0094    0.0000 N   0  0
   -5.1616   -7.5094    0.0000 C   0  0
   -3.8599   -8.2548    0.0000 C   0  0
   -2.5635   -7.5003    0.0000 N   0  0
   -2.5687   -6.0003    0.0000 C   0  0
   -1.2700   -5.2481    0.0000 N   0  0
   -1.2726   -3.7481    0.0000 C   0  0
    0.0312   -5.9959    0.0000 S   0  0
    1.3292   -5.2440    0.0000 O   0  0
    1.3314   -6.7438    0.0000 O   0  0
    0.0338   -7.4959    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -9.0912   -0.7738    0.0000 F   0  0
   -7.7834   -3.0185    0.0000 F   0  0
   -9.0852   -2.2736    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 14 29  2  0
 29 10  1  0
 13 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  8 34  1  0
 34 35  2  0
 35  5  1  0
M  END
> <name>
CCI_2022

> <id>
30230

> <plate>
HYCPK24639

> <well>
M10

> <supplier_cmpd_name>
Defactinib

> <ctcr_id>
13568

> <supplier_cmpd_id>
HY-12289

> <smiles>
CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)S(=O)(=O)C)n2)C(F)(F)F)cc1

> <pd_targets>
{NTRK1,ADORA2A,LYN,MAP3K9,PTK2B,ABL1,PTK2,ADORA3,AURKA,MARK1,GSK3B,CCNA1,CCNA2,CDK2,FLT1,CLK1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Family A G protein-coupled receptor","Protein Kinase","Small molecule receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)"
,"TKL protein kinase group","Other protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Trk family","Adenosine receptor","Tyrosine protein kinase Src 
family","TKL protein kinase MLK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Abl family","Other protein kinase AUR family","CAMK protein kinase CAMK1 family","CMGC protein kin
ase GSK family","CMGC protein kinase CDK family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CLK family","TKL protein kinase MLK subfamily","CAMK protein kinase MARK subfamily","CMGC p
rotein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Receptor kinases","Adenosine receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Conta
ining CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Other protein kinases","CAMK-like (CAMKL) family","Glycogen synthase kinase (GSK) family","CLK family","Receptor 
tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","Aurora kinase (Aur) family","MARK subfamily","GSK subfamily","Type VII RTKs: Neurotrophin receptor
/Trk family","Src family","MLK subfamily","Fak family","Abl family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Infectious disease","Cytokine Signaling in Immune system","Signaling by GPCR"
,"RNA Polymerase II Transcription","Signaling by NTRKs","Leishmania infection","Signaling by Interleukins","GPCR ligand binding","Generic Transcription Pathway","SARS-CoV Infections","Signaling by VEG
F","Signaling by NTRK1 (TRKA)","Leishmania parasite growth and survival","Interleukin-2 family signaling","Parasite infection","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP5
3","SARS-CoV-1 Infection","VEGF ligand-receptor interactions","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-2 signaling","Leishmania phagocytos
is","Nucleotide-like (purinergic) receptors","Regulation of TP53 Activity","SARS-CoV-1 Genome Replication and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Prolonged ERK activ
ation events","ADORA2B mediated anti-inflammatory cytokines production","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis","Adenosine P1 receptors","Regulation of TP53 Activity through Ph
osphorylation","Replication of the SARS-CoV-1 genome","ARMS-mediated activation"}

> <broad_targets>
{PTK2}

> <broad_moa>
{"focal adhesion kinase inhibitor"}

> <synonyms>
{Defactinib,1073154-85-4,PF-04554878,VS-6063,UNII-53O87HA2QU,"Defactinib (VS-6063, PF-04554878)","Defactinib free base",1345713-71-4,53O87HA2QU,"1073154-85-4 (free base)","VS 6063",VS6063,"Defactinib 
(USAN:INN)","Defactinib (USAN/INN)",GTPL7910,SCHEMBL1627234,C20H21F3N8O3S,CHEMBL3137331,"Defactinib (PF-04554878)",BDBM418817,HMS3740O13,AMY42170,AOB87723,BCP11299,EX-A1037,EX-A1049,2361AH,MFCD2597780
6,NSC778364,NSC781450,NSC782549,NSC800089,s7654,"US10450297, Example 317","US10450297, Example 318",AKOS026750300,ZINC103297739,CCG-269780,CS-3410,DB12282,NSC-778364,NSC-781450,NSC-782549,NSC-800089,S
B17060,NCGC00386425-06,NCGC00386425-11,AK546976,AS-17045,DA-34914,DA-45890,HY-12289,FT-0706351,FT-0721609,J3.502.756D,"PF 04554878",A11929,D10618,J-690021,Q27077009,7KD,T1996}

> <pdid>
PD012994

> <targets>
{FAK}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25117126}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -1.1506   -2.6313    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.7936   -4.3737    0.0000 C   0  0
   -0.1741   -5.5209    0.0000 C   0  0
   -1.6506   -5.2561    0.0000 O   0  0
    0.3347   -6.9328    0.0000 C   0  0
   -0.6308   -8.0809    0.0000 C   0  0
   -0.1195   -9.4910    0.0000 C   0  0
    1.3574   -9.7532    0.0000 C   0  0
    2.3230   -8.6053    0.0000 C   0  0
    1.8116   -7.1951    0.0000 C   0  0
    1.8690  -11.1641    0.0000 C   0  0
    1.5779  -12.5555    0.0000 C   0  0
    2.9872  -12.0419    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.3032   -3.9893    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 25 18  1  0
M  END
> <name>
CCI_2022

> <id>
30231

> <plate>
HYCPK24638

> <well>
E8

> <supplier_cmpd_name>
TK216

> <ctcr_id>
14829

> <supplier_cmpd_id>
HY-122903

> <smiles>
OC1(CC(=O)c2ccc(cc2)C3CC3)C(=O)Nc4c(Cl)ccc(Cl)c14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122903,TK216,TK216}

> <pdid>
PD126079

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.4481   -0.0574    0.0000 C   0  0
   -5.9346    0.1432    0.0000 C   0  0
   -6.8516   -1.0439    0.0000 C   0  0
   -8.3466   -1.1564    0.0000 N   0  0
   -8.7015   -2.6138    0.0000 C   0  0
   -7.4250   -3.4017    0.0000 C   0  0
   -6.2821   -2.4315    0.0000 C   0  0
   -4.7955   -2.6322    0.0000 C   0  0
   -9.3181   -0.0158    0.0000 C   0  0
   -8.8150    1.3973    0.0000 O   0  0
  -10.7943   -0.2863    0.0000 C   0  0
  -11.7674    0.8562    0.0000 C   0  0
  -13.2433    0.5880    0.0000 C   0  0
  -14.2136    1.7319    0.0000 C   0  0
  -13.7081    3.1441    0.0000 C   0  0
  -12.2323    3.4125    0.0000 C   0  0
  -11.2620    2.2686    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 12  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 17  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
30232

> <plate>
HYCPK24640

> <well>
G12

> <supplier_cmpd_name>
GSK2593074A

> <ctcr_id>
15166

> <supplier_cmpd_id>
HY-122909

> <smiles>
Cn1cc(cn1)c2cnc(N)c3c(csc23)c4ccc5N(CCc5c4)C(=O)Cc6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK'074,HY-122909,GSK2593074A,GSK2593074A}

> <pdid>
PD126078

> <targets>
{RIP kinase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.2907    2.3613    0.0000 O   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -7.8997   -2.8201    0.0000 O   0  0
   -5.7538   -1.3554    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
 10  2  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
M  END
> <name>
CCI_2022

> <id>
30233

> <plate>
HYCPK24634

> <well>
E8

> <supplier_cmpd_name>
Moracin M

> <ctcr_id>
14116

> <supplier_cmpd_id>
HY-122942

> <smiles>
Oc1ccc2cc(oc2c1)c3cc(O)cc(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122942,"Moracin M","Moracin M"}

> <pdid>
PD157137

> <targets>
{Endogenous Metabolite,Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5925   -6.0081    0.0000 N   0  0
   -2.5879   -7.5081    0.0000 C   0  0
   -3.8940   -5.2624    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.7538    1.3554    0.0000 C   0  0
   -7.2496    1.4682    0.0000 C   0  0
   -8.0952    0.2293    0.0000 C   0  0
   -7.4450   -1.1225    0.0000 C   0  0
   -5.9493   -1.2353    0.0000 C   0  0
   -5.2987   -2.5869    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30234

> <plate>
HYCPK24645

> <well>
J3

> <supplier_cmpd_name>
Setanaxib

> <ctcr_id>
11724

> <supplier_cmpd_id>
HY-12298

> <smiles>
Cn1c(=O)cc2c(c1c1cc(ccc1)N(C)C)c(=O)n([nH]2)c1ccccc1Cl

> <pd_targets>
{NOX1,NOX4,CYBB,NOX5}

> <pathway_gtopdb>
{Enzyme,Transporter,Isomerase,"Transmembrane 1-electron transfer carriers"}

> <pathway_chembl>
{Enzymes,"NADPH oxidases"}

> <pathway_reactome>
{Disease,"Immune System","Cellular responses to external stimuli","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Adaptive Immune System","Cell
ular responses to stress","Leishmania infection","FLT3 signaling in disease","Class I MHC mediated antigen processing & presentation","Detoxification of Reactive Oxygen Species","Killing mechanisms","
Signaling by FLT3 ITD and TKD mutants","Antigen processing-Cross presentation","WNT5:FZD7-mediated leishmania damping","STAT5 activation downstream of FLT3 ITD mutants","Cross-presentation of particul
ate exogenous antigens (phagosomes)"}

> <broad_targets>
{NOX1,NOX4}

> <broad_moa>
{"NADPH oxidase inhibitor"}

> <synonyms>
{1218942-37-0,1218942370,GKT137831,Setanaxib,GKT-137831,GKT-831,GKT831,UNII-45II35329V,UNII45II35329V,45II35329V,"GKT 137831",GTPL9932,SCHEMBL1302603,CHEMBL4303187,AOB5773,DTXSID30153432,EX-A577,EXA57
7,BCP14159,MFCD27923122,s7171,ZINC95670835,AKOS022176138,CCG-268595,CCG268595,CS-3290,CS3290,SB1,T6099}

> <pdid>
PD012991

> <targets>
{NOX1,NOX4,Ferroptosis,NADPH Oxidase}

> <classes>
{Immunology/Inflammation,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{58496428}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
30235

> <plate>
HYCPK24645

> <well>
D6

> <supplier_cmpd_name>
OAC1

> <ctcr_id>
6340

> <supplier_cmpd_id>
HY-12303

> <smiles>
O=C(Nc1cc2cc[nH]c2cn1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"Oct activator"}

> <synonyms>
{OAC1,300586-90-7,300586907,"N-1H-pyrrolo(2,3-c)pyridin-5-ylbenzamide","N1Hpyrrolo(2,3c)pyridin5ylbenzamide",OAC-1,"BAS 00287861","N-(1H-pyrrolo(2,3-c)pyridin-5-yl)benzamide","N(1Hpyrrolo(2,3c)pyridin
5yl)benzamide","BenzaMide, N-1H-pyrrolo(2,3-c)pyridin-5-yl-","BenzaMide, N1Hpyrrolo(2,3c)pyridin5yl",C14H11N3O,"Cambridge id 5236727","Oct4-activating Compound 1","Oct4activating Compound 1",TimTec1_0
06628,TimTec1006628,TimTec1-006628,"TimTec1 006628",T2040,S7217}

> <pdid>
PD010390

> <targets>
{Others,Oct3/4}

> <classes>
{Others,Stem Cell/Wnt}

> <pubchem_cids>
{789882}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2494    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  2  0
M  END
> <name>
CCI_2022

> <id>
30236

> <plate>
HYCPK24638

> <well>
N6

> <supplier_cmpd_name>
Sorivudine

> <ctcr_id>
14911

> <supplier_cmpd_id>
HY-123032

> <smiles>
OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BV-araU,HY-123032,Sorivudine,Sorivudine}

> <pdid>
PD072639

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
    6.3982   -2.1891    0.0000 Cl  0  5
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  3
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
   -2.7343   -2.9815    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0  2  0  0  0
   -4.8054   -4.6666    0.0000 C   0  0
   -3.9200   -5.8775    0.0000 O   0  0
   -4.9530   -1.9978    0.0000 C   0  0  1  0  0  0
   -6.4451   -1.8434    0.0000 O   0  0
   -3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
   -4.2566    0.5871    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11  9  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  1
M  CHG  2   1  -1   9   1
M  END
> <name>
CCI_2022

> <id>
30237

> <plate>
HYCPK24642

> <well>
E22

> <supplier_cmpd_name>
Nicotinamide riboside (chloride)

> <ctcr_id>
15398

> <supplier_cmpd_id>
HY-123033A

> <smiles>
[Cl-].NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123033A,"Nicotinamide riboside (chloride)","Nicotinamide riboside (chloride)"}

> <pdid>
PD064890

> <targets>
{Sirtuin}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
30238

> <plate>
HYCPK24642

> <well>
E20

> <supplier_cmpd_name>
IOX1

> <ctcr_id>
13492

> <supplier_cmpd_id>
HY-12304

> <smiles>
OC(=O)c1ccc(O)c2ncccc12

> <pd_targets>
{EGLN1,KDM3A,KDM6B,KDM4E,KDM4A,FTO,KDM5C,KDM4C,KDM2A,L3MBTL1,A085R}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Oxidoreductase,Eraser,Reader,"Lysine demethylase","Methyl-lysine/arginine binding protein","Jumonji domain-containing","MBT domain"}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction","DNA Repair","Chromatin organization","Gene expression (Transcription)","Cellular responses to stress","Signaling by Nuclear Receptors",
"DNA Double-Strand Break Repair","DNA Damage Reversal","Chromatin modifying enzymes","Signaling by Rho GTPases","RNA Polymerase II Transcription","Cellular response to hypoxia","NR1H2 and NR1H3-mediat
ed signaling","Cellular Senescence","DNA Double Strand Break Response","Reversal of alkylation damage by DNA dioxygenases","HDMs demethylate histones","RHO GTPase Effectors","Generic Transcription Pat
hway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux","Oxidative Stress Induced Senescenc
e","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","RHO GTPases activate PKNs","Transcriptional Regulation by TP53","Activated PKN1 stimulat
es transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Regulation of TP53 Activity","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{EGLN1,KDM3A,KDM4C,KDM6B}

> <broad_moa>
{"histone demethylase inhibitor"}

> <synonyms>
{IOX1,5852-78-8,5852788,"8-Hydroxyquinoline-5-Carboxylic Acid","8Hydroxyquinoline5Carboxylic Acid","8-Hydroxy-5-quinolinecarboxylic acid","8Hydroxy5quinolinecarboxylic acid",5-Carboxy-8-hydroxyquinoli
ne,5Carboxy8hydroxyquinoline,"IOX 1",IOX-1,UNII-JM015YQC1C,UNIIJM015YQC1C,5-carboxy-8HQ,5carboxy8HQ,"5-Quinolinecarboxylic acid, 8-hydroxy-","5Quinolinecarboxylic acid, 8hydroxy",JM015YQC1C,CHEMBL1230
640,"IOX1 compound",4b,T6545}

> <pdid>
PD000007

> <targets>
{2OG oxygenases,including the JmjC demethylases,KDM4A/KDM3A,Histone Demethylase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{459617}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 O   0  0
   -6.3509   -2.2515    0.0000 C   0  0
   -6.8198   -0.8258    0.0000 C   0  0
   -8.2880   -0.5184    0.0000 O   0  0
   -7.3538   -3.3681    0.0000 C   0  0
   -8.8216   -3.0590    0.0000 O   0  0
   -4.3484   -0.0185    0.0000 C   0  0
   -5.8165    0.2889    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  2  0
M  END
> <name>
CCI_2022

> <id>
30239

> <plate>
HYCPK24638

> <well>
C22

> <supplier_cmpd_name>
Adenosine dialdehyde

> <ctcr_id>
14813

> <supplier_cmpd_id>
HY-123055

> <smiles>
Nc1ncnc2c1ncn2C(OC(CO)C=O)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123055,"Adenosine dialdehyde","Adenosine dialdehyde"}

> <pdid>
PD053857

> <targets>
{Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -1.4346  -10.5715    0.0000 C   0  0
   -1.8790   -9.1389    0.0000 C   0  0
   -3.3420   -8.8079    0.0000 C   0  0
   -0.8606   -8.0364    0.0000 C   0  0
   -1.3052   -6.6030    0.0000 C   0  0
   -0.2868   -5.5006    0.0000 C   0  0
   -0.7315   -4.0671    0.0000 C   0  0  2  0  0  0
   -1.0282   -3.1121    0.0000 C   0  0
   -2.1945   -3.7361    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  7 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  6
 23 25  1  0
 25 14  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28 10  1  0
 28 13  1  0
 28 29  1  6
M  END
> <name>
CCI_2022

> <id>
30240

> <plate>
HYCPK24646

> <well>
A15

> <supplier_cmpd_name>
20(S)-Hydroxycholesterol

> <ctcr_id>
15874

> <supplier_cmpd_id>
HY-12316

> <smiles>
CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{20±-Hydroxycholesterol,HY-12316,20(S)-Hydroxycholesterol,20(S)-Hydroxycholesterol}

> <pdid>
PD005888

> <targets>
{Endogenous Metabolite,Smo}

> <classes>
{Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 N   0  0
   -1.7600   -9.1707    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
    0.1764  -10.9028    0.0000 N   0  0
    1.1765   -9.7848    0.0000 C   0  0
    0.7083   -8.3597    0.0000 C   0  0
    0.6468  -12.3279    0.0000 C   0  0
    2.1163  -12.6327    0.0000 C   0  0
    3.1169  -11.5151    0.0000 C   0  0
    4.5850  -11.8227    0.0000 C   0  0
    5.0527  -13.2480    0.0000 C   0  0
    4.0522  -14.3656    0.0000 C   0  0
    2.5841  -14.0580    0.0000 C   0  0
   -0.3527  -13.4476    0.0000 C   0  0
   -1.8219  -13.1451    0.0000 C   0  0
   -2.8185  -14.2662    0.0000 C   0  0
   -2.3459  -15.6898    0.0000 C   0  0
   -0.8767  -15.9923    0.0000 C   0  0
    0.1199  -14.8713    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
30241

> <plate>
HYCPK24637

> <well>
B13

> <supplier_cmpd_name>
Oxatomide

> <ctcr_id>
14635

> <supplier_cmpd_id>
HY-123205

> <smiles>
O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123205,Oxatomide,Oxatomide}

> <pdid>
PD013659

> <targets>
{5-HT Receptor,Histamine Receptor,P2X Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.9985   -6.2503    0.0000 C   0  0
    3.2120   -5.3685    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    0.0000    2.7767    0.0000 C   0  0
    1.1393    3.7252    0.0000 S   0  0
    0.5656    5.1112    0.0000 C   0  0
   -0.9298    4.9939    0.0000 C   0  0
   -1.2803    3.5354    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  END
> <name>
CCI_2022

> <id>
30242

> <plate>
HYCPK24641

> <well>
K15

> <supplier_cmpd_name>
ISX-9

> <ctcr_id>
8261

> <supplier_cmpd_id>
HY-12323

> <smiles>
O=C(NC1CC1)c2cc(on2)c3sccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NEUROD1}

> <broad_moa>
{"neural stem cell inducer"}

> <synonyms>
{3211562,832115-62-5,832115625,ISX-9,ISX9,"isx 9","Isoxazole 9",Isx9,N-Cyclopropyl-5-(thiophen-2-yl)isoxazole-3-carboxamide,NCyclopropyl5(thiophen2yl)isoxazole3carboxamide,"Isoxazole 9 (ISX-9)","Isoxa
zole 9 (ISX9)","N-cyclopropyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide","Ncyclopropyl5thiophen2yl1,2oxazole3carboxamide",N-Cyclopropyl-5-(2-thienyl)-3-isoxazolecarboxamide,NCyclopropyl5(2thienyl)3iso
xazolecarboxamide,N-cycloprop,Ncycloprop,T2003,4439,16165,"Isx 9","ISX 9","neuronal differentiation inducer III"}

> <pdid>
PD003425

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{19582717}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -9.0636   -3.8690    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 N   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 14 23  1  0
 23 10  1  0
 23 24  2  0
 24  6  1  0
M  END
> <name>
CCI_2022

> <id>
30243

> <plate>
HYCPK24637

> <well>
H5

> <supplier_cmpd_name>
SM-276001

> <ctcr_id>
14700

> <supplier_cmpd_id>
HY-123291

> <smiles>
CCCCNc1nc(N)c2NC(=O)N(Cc3ccc(C)nc3)c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123291,SM-276001,SM-276001}

> <pdid>
PD157146

> <targets>
{IFNAR,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    3.9087   -5.2482    0.0000 C   0  0
    5.2103   -5.9938    0.0000 C   0  0
    5.2154   -7.4937    0.0000 F   0  0
    6.5068   -5.2394    0.0000 C   0  0
    6.5017   -3.7394    0.0000 C   0  0
    7.7982   -2.9850    0.0000 F   0  0
    5.2001   -2.9938    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 O   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 14 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
30244

> <plate>
HYCPK24643

> <well>
D7

> <supplier_cmpd_name>
AZD8186

> <ctcr_id>
12239

> <supplier_cmpd_id>
HY-12330

> <smiles>
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C

> <pd_targets>
{PIK3CA,PIK3CD,PIK3CG,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Metabolism of lipids
","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Signaling by Interleukins","Phospholipid metabolism","Signaling by Insulin receptor","Signaling by FGFR1 in disease",Interleu
kin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Insulin receptor signalling cascade","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasm
a membrane","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
{PIK3CB,PIK3CD}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{AZD8186,1627494-13-6,1627494136,AZD-8186,AIQ4OWD0RA,UNII-AIQ4OWD0RA,UNIIAIQ4OWD0RA,CHEMBL3408248,"AZD 8186",1296270-45-5,1296270455,GTPL8527,SCHEMBL1636956,AMY16571,EX-A1649,EXA1649,BDBM50070322,MFCD
27987908,NSC777572,NSC799352,s7694,AKOS025404922,ZINC116734639,ACN-037528,ACN037528,CCG-269309,CCG269309,CS-4975,CS4975,T6773}

> <pdid>
PD012988

> <targets>
{PI3K,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{52913813}

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 Cl  0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0156    5.9927    0.0000 N   0  0
   -1.3117    5.2360    0.0000 C   0  0
   -2.6160    5.9769    0.0000 C   0  0
   -2.6295    7.4777    0.0000 O   0  0
   -3.9348    8.2168    0.0000 C   0  0
   -3.9098    5.2179    0.0000 C   0  0
   -3.8994    3.7180    0.0000 C   0  0
   -2.5952    2.9770    0.0000 C   0  0
   -1.3014    3.7360    0.0000 C   0  0
   -5.1939    2.9586    0.0000 N   0  0
   -6.4993    3.6975    0.0000 C   0  0
   -7.7919    2.9365    0.0000 C   0  0
   -7.7792    1.4365    0.0000 N   0  0
   -6.4738    0.6976    0.0000 C   0  0
   -5.1812    1.4586    0.0000 C   0  0
   -9.0709    0.6724    0.0000 C   0  0
   -9.0560   -0.8275    0.0000 O   0  0
  -10.3776    1.4090    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2597    0.0000 O   0  0
   -7.7931   -3.0141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 11 30  2  0
 30  6  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
CCI_2022

> <id>
30245

> <plate>
HYCPK24639

> <well>
B5

> <supplier_cmpd_name>
KRCA-0008

> <ctcr_id>
12629

> <supplier_cmpd_id>
HY-12331

> <smiles>
COc1c(Nc2ncc(Cl)c(Nc3c(OC)cc(cc3)N3CCN(CC3)C(=O)C)n2)ccc(c1)N1CCN(CC1)C(=O)C

> <pd_targets>
{ALK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{}

> <broad_targets>
{ALK}

> <broad_moa>
{"ALK inihibitor"}

> <synonyms>
{RCA000,KRCA-0008,KRCA0008,1472795-20-2,1472795202,"KRCA 0008",C30H37ClN8O4,CHEMBL3941724,SCHEMBL16769540,AOB2894,BDBM193425,BCP16229,EX-A2236,EXA2236,3767AH,ZINC98052704,AKOS024458493,CS-3341,CS3341,
NCGC00379254-03,NCGC0037925403,AK547420,BS-15807,BS15807,HY-12331,HY12331,"US9199944, 7",T2641}

> <pdid>
PD012987

> <targets>
{ACK,ALK,Ack1}

> <classes>
{Angiogenesis,Neuroscience,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72547474}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 F   0  0
    3.8883   -6.7578    0.0000 F   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 O   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8682   -5.2539    0.0000 C   0  0
   -2.5640   -5.9949    0.0000 C   0  0
   -1.2702   -5.2360    0.0000 C   0  0
   -1.2805   -3.7360    0.0000 C   0  0
   -2.5847   -2.9950    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5062    0.0000 F   0  0
    6.4920   -2.2564    0.0000 F   0  0
    6.4919   -3.7562    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 18 26  2  0
 26 14  1  0
 12 27  1  0
 27 28  1  0
 28  9  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
30246

> <plate>
HYCPK24634

> <well>
K8

> <supplier_cmpd_name>
JW 642

> <ctcr_id>
14191

> <supplier_cmpd_id>
HY-12332

> <smiles>
FC(F)(F)C(OC(=O)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12332,"JW 642","JW 642"}

> <pdid>
PD019318

> <targets>
{MAGL}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0  2  0  0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -3.0094    0.0000 O   0  0
    9.0915   -3.7617    0.0000 C   0  0
   10.3928   -3.0139    0.0000 C   0  0
   11.6919   -3.7639    0.0000 C   0  0
   12.9909   -3.0140    0.0000 C   0  0
   12.9910   -1.5140    0.0000 C   0  0
   11.6920   -0.7639    0.0000 C   0  0
   10.3929   -1.5139    0.0000 C   0  0
    9.0888   -5.2624    0.0000 C   0  0
   10.3855   -6.0166    0.0000 C   0  0
   10.3808   -7.5166    0.0000 C   0  0
    9.0795   -8.2625    0.0000 C   0  0
    7.7828   -7.5085    0.0000 C   0  0
    7.7875   -6.0085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
30247

> <plate>
HYCPK24637

> <well>
K3

> <supplier_cmpd_name>
Zamifenacin

> <ctcr_id>
14733

> <supplier_cmpd_id>
HY-123337

> <smiles>
C(Cc1ccc2OCOc2c1)N3CCC[C@H](C3)OC(c4ccccc4)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UK-76654,HY-123337,Zamifenacin,Zamifenacin}

> <pdid>
PD014312

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    3.7186    4.2647    0.0000 C   0  0
    3.6065    5.7605    0.0000 C   0  0
    2.2550    6.4113    0.0000 C   0  0
    1.0157    5.5663    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -3.1476   -0.7184    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -3.0000   -2.8580    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 N   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5031   -5.4549    0.0000 N   0  0
    3.0039   -5.4528    0.0000 C   0  0
    3.8680   -6.6633    0.0000 C   0  0
    5.2929   -6.1948    0.0000 N   0  0
    5.2877   -4.6948    0.0000 N   0  0
    3.8595   -4.2363    0.0000 C   0  0
    6.5101   -7.0727    0.0000 C   0  0
    6.4705   -8.5672    0.0000 C   0  0
    7.7497   -9.3506    0.0000 C   0  0
    9.0677   -8.6345    0.0000 N   0  0
    9.1066   -7.1350    0.0000 C   0  0
    7.8274   -6.3516    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 21 34  1  0
 34 35  2  0
 35  2  1  0
 35 17  1  0
M  END
> <name>
CCI_2022

> <id>
30248

> <plate>
HYCPK24643

> <well>
D9

> <supplier_cmpd_name>
HTH-01-015

> <ctcr_id>
13613

> <supplier_cmpd_id>
HY-12334

> <smiles>
Cn1c2cc3ccccc3cc2c(=O)n(C)c2c(C)nc(Nc3cn(nc3)C3CCNCC3)nc12

> <pd_targets>
{NUAK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase NuaK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CAMK-like (CAMKL) family","NuaK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Phosphorylation"}

> <broad_targets>
{NUAK1}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{TH0101,HTH-01-015,HTH01015,1613724-42-7,1613724427,"HTH 01 015",GTPL8977,CHEMBL4303250,SCHEMBL16065674,BCP14400,EX-A1038,EXA1038,HTH01-015,s7318,AKOS026750455,ZINC214463354,CCG-269434,CCG269434,CS-33
44,CS3344,"HTH 01-015","HTH 01015",NCGC00389591-02,NCGC0038959102,NCGC00389591-08,NCGC0038959108,AC-32959,AC32959,AK316255,AS-75146,AS75146,DA-43721,DA43721,HY-123,HY123,T2374}

> <pdid>
PD012986

> <targets>
{NUAK,NUAK1,NUAK2,AMPK}

> <classes>
{PI3K/Akt/mTOR signaling,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{78357766}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 N   0  0
   -8.8524    0.2390    0.0000 N   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 S   0  0
   -8.7035   -2.4305    0.0000 C   0  0
  -10.1736   -2.7025    0.0000 C   0  0
  -10.6739   -4.1166    0.0000 C   0  0
   -9.6994   -5.2569    0.0000 N   0  0
   -8.2246   -4.9832    0.0000 C   0  0
   -7.7243   -3.5691    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
CCI_2022

> <id>
30249

> <plate>
HYCPK24638

> <well>
C16

> <supplier_cmpd_name>
ML216

> <ctcr_id>
14812

> <supplier_cmpd_id>
HY-12342

> <smiles>
Fc1ccc(NC(=O)Nc2nnc(s2)c3ccncc3)cc1C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CID-49852229,HY-12342,ML216,ML216}

> <pdid>
PD010254

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
  -10.6270   -6.8246    0.0000 N   0  0
   -9.6185   -7.9350    0.0000 C   0  0
   -8.1516   -7.6177    0.0000 C   0  0
   -7.1416   -8.7267    0.0000 C   0  0
   -5.6762   -8.4065    0.0000 C   0  0
   -5.2208   -6.9773    0.0000 C   0  0
   -6.2308   -5.8683    0.0000 C   0  0
   -7.6962   -6.1885    0.0000 C   0  0
   -5.4888   -4.5656    0.0000 N   0  0
   -4.0360   -4.8839    0.0000 C   0  0
   -2.9285   -3.8710    0.0000 C   0  0
   -3.2504   -2.4077    0.0000 N   0  0
   -4.6348   -1.8058    0.0000 C   0  0
   -5.9323   -2.5583    0.0000 O   0  0
   -4.4692   -0.3010    0.0000 C   0  0
   -4.9357    1.1135    0.0000 C   0  0
   -5.9439    0.0000    0.0000 C   0  0
   -3.0096    0.0000    0.0000 C   0  0
   -2.2572    1.2941    0.0000 C   0  0
   -0.7524    1.2941    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    1.5000    0.0000    0.0000 F   0  0
   -0.7524   -1.2941    0.0000 C   0  0
   -2.2572   -1.2941    0.0000 C   0  0
   -3.8546   -6.3600    0.0000 N   0  0
   -2.5459   -7.0893    0.0000 C   0  0
   -1.2572   -6.3199    0.0000 C   0  0
    0.0538   -7.0504    0.0000 C   0  0
    1.3425   -6.2810    0.0000 C   0  0
    2.6528   -7.0111    0.0000 F   0  0
    1.3200   -4.7812    0.0000 F   0  0
    2.6300   -5.5115    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 12  1  0
 24 18  1  0
 10 25  1  0
 25  6  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
30250

> <plate>
HYCPK24636

> <well>
O17

> <supplier_cmpd_name>
Sisunatovir

> <ctcr_id>
14598

> <supplier_cmpd_id>
HY-123475

> <smiles>
NCc1ccc2c(c1)nc(CN3C(=O)C4(CC4)c5ccc(F)cc35)n2CCCC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RV521,HY-123475,Sisunatovir,Sisunatovir}

> <pdid>
PD126841

> <targets>
{RSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
   16.8533  -26.2956    0.0000 C   0  0
   15.5558  -25.5430    0.0000 C   0  0
   15.5580  -24.0422    0.0000 C   0  0
   14.2598  -23.2891    0.0000 C   0  0
   14.2619  -21.7882    0.0000 C   0  0
   12.9637  -21.0352    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0  2  0  0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 31 25  1  0
 32 29  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  6
 35 36  1  0
 34 37  1  0
 37 38  1  1
 37 39  1  0
 39 32  1  0
 39 40  1  6
M  END
> <name>
CCI_2022

> <id>
30251

> <plate>
HYCPK24645

> <well>
J22

> <supplier_cmpd_name>
Enocitabine

> <ctcr_id>
15817

> <supplier_cmpd_id>
HY-123523

> <smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123523,Enocitabine,Enocitabine}

> <pdid>
PD013486

> <targets>
{CMV,DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
   -1.1185  -11.6838    0.0000 O   0  0
    0.3275  -11.2852    0.0000 C   0  0
    1.3955  -12.3385    0.0000 O   0  0
    0.7037   -9.8431    0.0000 C   0  0  1  0  0  0
    1.6947   -8.7547    0.0000 C   0  0
    3.3074   -8.7733    0.0000 C   0  0
    2.9257   -7.3876    0.0000 C   0  0
    1.2807   -7.4815    0.0000 C   0  0
    0.6669   -6.0145    0.0000 C   0  0
    0.7601   -7.1842    0.0000 C   0  0
    0.3755   -8.4473    0.0000 C   0  0  2  0  0  0
   -1.0654   -8.0275    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -3.9477   -7.1844    0.0000 F   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11  4  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 29 20  1  0
M  END
> <name>
CCI_2022

> <id>
30252

> <plate>
HYCPK24636

> <well>
N20

> <supplier_cmpd_name>
Pimodivir

> <ctcr_id>
13397

> <supplier_cmpd_id>
HY-12353A

> <smiles>
O=C(O)[C@H]5C1CCC(CC1)[C@@H]5Nc2nc(ncc2F)c4cnc3ncc(F)cc34

> <pd_targets>
{GSK3B,GSK3A,PB2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Influenza Infection","SARS-CoV-1 Infection","Export of Viral Ribonucleoproteins from Nucleus","SARS-CoV-1 Genome Replication and Transcription","NE
P/NS2 Interacts with the Cellular Export Machinery","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{}

> <broad_moa>
{antiviral}

> <synonyms>
{Pimodivir,1629869-44-8,1629869448,UNII-DFC121MXC3,UNIIDFC121MXC3,VX-787,VX787,DFC121MXC3,JNJ872,CHEMBL3318007,JNJ-63623872-ZCD,JNJ63623872ZCD,JNJ63623872,JNJ-63623872,21G,"Pimodivir (USAN)",Pimodivir
(VX-787,Pimodivir(VX787,4p1u,"Pimodivir (USAN/INN)","Pimodivir (VX-787)","Pimodivir (VX787)",SCHEMBL2128140,SCHEMBL16728380,SCHEM,T4377}

> <pdid>
PD063680

> <targets>
{Influenza A polymerases,Influenza Virus}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{67286591}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.6523   -5.1712    0.0000 C   0  0
   -3.0999   -4.7779    0.0000 C   0  0
   -2.7066   -3.3304    0.0000 C   0  0
   -4.3985   -5.5180    0.0000 C   0  0
   -4.4064   -7.0180    0.0000 O   0  0
   -5.6938   -4.7616    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   12.0004    0.0000 C   0  0
   -3.9089   12.7526    0.0000 C   0  0
   -3.9066   14.2526    0.0000 C   0  0
   -2.6064   15.0005    0.0000 C   0  0
   -1.3085   14.2485    0.0000 C   0  0
   -1.3108   12.7485    0.0000 C   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -0.0122   10.5002    0.0000 C   0  0
   -0.0113   12.0002    0.0000 F   0  0
    1.2866    9.7498    0.0000 F   0  0
    1.2872   11.2496    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 25 32  1  0
 32 33  2  0
 33 22  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
30253

> <plate>
HYCPK24639

> <well>
H4

> <supplier_cmpd_name>
Siponimod

> <ctcr_id>
8220

> <supplier_cmpd_id>
HY-12355

> <smiles>
CCc1cc(ccc1CN2CC(C2)C(O)=O)C(/C)=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F

> <pd_targets>
{S1PR5,S1PR3,S1PR1,S1PR4}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor modulator"}

> <synonyms>
{Siponimod,1230487-00-9,1230487009,"BAF312 (Siponimod)",BAF-312(SiponiMod),BAF312(SiponiMod),BAF-312,BAF312,UNII-RR6P8L282I,UNIIRR6P8L282I,NVP-BAF312-NX,NVPBAF312NX,RR6P8L282I,CHEMBL2336071,"Siponimod
 (INN)","Siponimod (WHO-DD)","Siponimod (WHODD)","Siponimod (USAN)","Siponimod (USAN/INN)","Siponimod (USAN:INN)",SCHEMBL64169,T6403,S7179}

> <pdid>
PD012981

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{44599207}

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   18.1999   -1.5000    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   16.9009   -0.7502    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8989   -0.7502    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
   19.4998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
30254

> <plate>
HYCPK24643

> <well>
B6

> <supplier_cmpd_name>
Bempedoic acid

> <ctcr_id>
11772

> <supplier_cmpd_id>
HY-12357

> <smiles>
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O

> <pd_targets>
{ACLY}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Fatty acyl-CoA biosynthesis"}

> <broad_targets>
{ACLY}

> <broad_moa>
{"AMPK inhibitor"}

> <synonyms>
{TC100,"TC 100","bempedoic acid",ETC-1002,ETC1002,"ETC 1002",738606-46-7,738606467,"738606 46 7","8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid","8Hydroxy2,2,14,14tetramethylpentadecanedioic ac
id","8 Hydroxy 2,2,14,14 tetramethylpentadecanedioic acid",Nexletol,ESP-55016,ESP55016,"ESP 55016",Nilemdo,UNII-1EJ6Z6Q368,UNII1EJ6Z6Q368,"UNII 1EJ6Z6Q368",1EJ6Z6Q368,ETC-1002;ESP-55016,ETC1002;ESP550
16,"ETC 1002;ESP 55016",Bempedoate,"Bempedoic acid (USAN:INN)",bempedoic-,bempedoic,T3625}

> <pdid>
PD050470

> <targets>
{AMPK,LDL,ACL,"ATP Citrate Lyase"}

> <classes>
{Neuroscience,Epigenetics,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{10472693}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
    0.0000    3.0000    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
M  CHG  4  14   1  15  -1  22   1  23  -1
M  END
> <name>
CCI_2022

> <id>
30255

> <plate>
HYCPK24636

> <well>
G3

> <supplier_cmpd_name>
Quinocetone

> <ctcr_id>
14526

> <supplier_cmpd_id>
HY-123581

> <smiles>
Cc1c(\C=C\C(=O)c2ccccc2)[n+]([O-])c3ccccc3[n+]1[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123581,Quinocetone,Quinocetone}

> <pdid>
PD157148

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    2.4283   -5.7163    0.0000 O   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5246   -7.2506    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2012    1.4917    0.0000 C   0  0
   -5.2069    2.9926    0.0000 C   0  0
   -6.5090    3.7389    0.0000 C   0  0
   -6.5147    5.2397    0.0000 C   0  0
   -7.8168    5.9860    0.0000 O   0  0
   -7.8225    7.4868    0.0000 C   0  0
   -9.1229    8.2346    0.0000 C   0  0
   -9.1255    9.7346    0.0000 C   0  0
   -7.8278   10.4869    0.0000 C   0  0
   -7.8274   11.9877    0.0000 C   0  0
   -6.5279   12.7386    0.0000 N   0  0
   -6.3875   14.2192    0.0000 C   0  0
   -4.9197   14.5285    0.0000 C   0  0
   -4.1719   13.2282    0.0000 C   0  0
   -5.1775   12.1152    0.0000 C   0  0
   -6.5274    9.7392    0.0000 C   0  0
   -6.5248    8.2392    0.0000 C   0  0
   -3.8933   -0.7554    0.0000 C   0  0
   -2.5912   -1.5016    0.0000 C   0  0
   -2.5855   -3.0025    0.0000 C   0  0
   -1.2852   -3.7503    0.0000 C   0  0
   -1.2825   -5.2503    0.0000 C   0  0
   -2.5802   -6.0025    0.0000 C   0  0
   -3.8806   -5.2548    0.0000 C   0  0
   -3.8832   -3.7548    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 24 31  1  0
 31 32  2  0
 32 21  1  0
 15 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 13 41  1  0
 41 42  2  0
 42 10  1  0
M  END
> <name>
CCI_2022

> <id>
30256

> <plate>
HYCPK24641

> <well>
J14

> <supplier_cmpd_name>
TH1834

> <ctcr_id>
15316

> <supplier_cmpd_id>
HY-123604

> <smiles>
OC(=O)Cn1nnc(n1)c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc5ccccc5)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123604,TH1834,TH1834}

> <pdid>
PD033287

> <targets>
{Apoptosis,Histone Acetyltransferase}

> <classes>
{Apoptosis,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    9.0871   -8.2426    0.0000 C   0  0
   10.3884   -7.4965    0.0000 O   0  0
   10.3938   -5.9956    0.0000 C   0  0
   11.6940   -5.2477    0.0000 C   0  0
   11.6964   -3.7477    0.0000 C   0  0
   12.9958   -2.9966    0.0000 O   0  0
   12.9960   -1.4966    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
    9.0982   -3.7435    0.0000 C   0  0
    9.0960   -5.2436    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 F   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 29 30  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
30257

> <plate>
HYCPK24638

> <well>
C12

> <supplier_cmpd_name>
Supinoxin

> <ctcr_id>
14809

> <supplier_cmpd_id>
HY-123611

> <smiles>
COc1cc(OC)cc(c1)N2CCN(CC2)C(=O)Nc3nc4cc(F)ccc4nc3OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RX-5902,HY-123611,Supinoxin,Supinoxin}

> <pdid>
PD128019

> <targets>
{Apoptosis,DNA/RNA Synthesis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -6.7529   -4.3006    0.0000 C   0  0
   -5.2654   -4.1077    0.0000 N   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 O   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 I   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  5  1  0
 10 11  1  6
  7 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 12  1  0
 30 15  1  0
M  END
> <name>
CCI_2022

> <id>
30258

> <plate>
HYCPK24639

> <well>
H6

> <supplier_cmpd_name>
Namodenoson

> <ctcr_id>
15024

> <supplier_cmpd_id>
HY-12365

> <smiles>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CF-102,2-Cl-IB-MECA,HY-12365,Namodenoson,Namodenoson}

> <pdid>
PD012168

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -2.6008    2.9940    0.0000 C   0  0
   -2.5961    1.4932    0.0000 C   0  0
   -3.8930    0.7379    0.0000 C   0  0
   -3.8904   -0.7622    0.0000 C   0  0
   -5.1881   -1.5145    0.0000 C   0  0
   -6.4885   -0.7667    0.0000 C   0  0
   -6.4911    0.7332    0.0000 C   0  0
   -5.1934    1.4855    0.0000 N   0  0
   -1.3087    5.2502    0.0000 C   0  0
   -2.6103    5.9957    0.0000 O   0  0
   -0.0118    6.0056    0.0000 C   0  0
   -0.0166    7.5064    0.0000 C   0  0
    1.2803    8.2617    0.0000 C   0  0
    1.2756    9.7625    0.0000 C   0  0
    2.5725   10.5179    0.0000 C   0  0
    2.5699   12.0179    0.0000 C   0  0
    3.8676   12.7702    0.0000 C   0  0
    5.1680   12.0225    0.0000 C   0  0
    5.1706   10.5225    0.0000 C   0  0
    3.8729    9.7702    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30  3  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
30259

> <plate>
HYCPK24644

> <well>
N9

> <supplier_cmpd_name>
MCP110

> <ctcr_id>
15731

> <supplier_cmpd_id>
HY-123673

> <smiles>
COc1cc(CN(CCc2ccccn2)C(=O)CCCCc3ccccc3)ccc1OCc4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123673,MCP110,MCP110}

> <pdid>
PD134074

> <targets>
{Raf,Ras}

> <classes>
{GPCR/G Protein,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 N   0  0
    2.6747   -6.1134    0.0000 N   0  0
    5.5111   -8.7640    0.0000 C   0  0
    6.9361   -9.0795    0.0000 C   0  0
    6.5750  -10.5354    0.0000 C   0  0
    5.1191  -10.1743    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
M  END
> <name>
CCI_2022

> <id>
30260

> <plate>
HYCPK24638

> <well>
C8

> <supplier_cmpd_name>
CDK5 inhibitor 20-223

> <ctcr_id>
14815

> <supplier_cmpd_id>
HY-123772

> <smiles>
O=C(Cc1ccc2ccccc2c1)Nc3cc([nH]n3)C4CCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123772,"CDK5 inhibitor 20-223","CDK5 inhibitor 20-223"}

> <pdid>
PD157152

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    1.5583   -7.2167    0.0000 C   0  0
    1.1096   -5.7854    0.0000 C   0  0
    2.1252   -4.6815    0.0000 C   0  0
   -0.3549   -5.4572    0.0000 C   0  0
   -0.8000   -4.0300    0.0000 C   0  0  2  0  0  0
    0.3200   -2.7700    0.0000 N   0  0
    2.0900   -2.7500    0.0000 C   0  0
    2.5652   -4.1727    0.0000 O   0  0
    3.3700   -1.8100    0.0000 C   0  0  2  0  0  0
    3.3700   -0.3600    0.0000 N   0  0
    4.8800    0.2000    0.0000 C   0  0
    6.0963   -0.6779    0.0000 O   0  0
    4.9300    1.6400    0.0000 C   0  0  2  0  0  0
    6.2900    1.4700    0.0000 C   0  0
    7.0500    2.8100    0.0000 C   0  0
    5.9800    3.9000    0.0000 C   0  0
    4.6300    3.2200    0.0000 N   0  0
    3.1400    3.7500    0.0000 C   0  0
    3.1101    5.2497    0.0000 O   0  0
    1.6200    3.1400    0.0000 C   0  0  1  0  0  0
    0.5383    4.1822    0.0000 C   0  0
    0.8989    5.6391    0.0000 C   0  0
    2.3403    6.0545    0.0000 O   0  0
   -0.1812    6.6799    0.0000 O   0  0
    1.0800    1.5700    0.0000 N   0  0
   -0.7300    1.1200    0.0000 C   0  0
   -1.6553    2.3006    0.0000 O   0  0
   -1.5100   -0.3600    0.0000 C   0  0  1  0  0  0
   -2.9847   -0.0487    0.0000 C   0  0
   -3.4518    1.3776    0.0000 C   0  0
   -2.5637    2.5705    0.0000 C   0  0
   -3.4456    3.7838    0.0000 N   0  0
   -4.8713    3.3200    0.0000 C   0  0
   -6.1705    4.0697    0.0000 C   0  0
   -7.4694    3.3194    0.0000 C   0  0
   -7.4690    1.8194    0.0000 C   0  0
   -6.1698    1.0697    0.0000 C   0  0
   -4.8709    1.8200    0.0000 C   0  0
   -1.4500   -1.9700    0.0000 N   0  0
   -2.7500   -3.3500    0.0000 C   0  0
   -4.2071   -3.7063    0.0000 O   0  0
    4.7272   -2.4536    0.0000 C   0  0
    4.8500   -3.9486    0.0000 C   0  0
    5.9607   -1.6002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 30  1  0
 38 33  1  0
 28 39  1  0
 39 40  1  0
 40  5  1  0
 40 41  2  0
  9 42  1  6
 42 43  1  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
30261

> <plate>
HYCPK24639

> <well>
H8

> <supplier_cmpd_name>
BQ-123

> <ctcr_id>
8221

> <supplier_cmpd_id>
HY-12378

> <smiles>
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC1=O)C(C)C

> <pd_targets>
{EDNRA,EDNRB,ABCC2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Peptide receptor (family A GPCR)","ATP-binding cassette","Short peptide receptor (family A GPCR)","
ABCC subfamily","Endothelin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Endothelin receptors","ABCC subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Disorders of transmembrane transporters","GPCR ligand binding","ABC transporter disorders","Class A/1 (Rhodopsin-like receptors)","Defective ABCC2 c
auses DJS","Peptide ligand-binding receptors"}

> <broad_targets>
{EDNRA}

> <broad_moa>
{"endothelin receptor antagonist"}

> <synonyms>
{Q12,"Q 12",BQ-123,BQ123,"BQ 123",136553-81-6,136553816,"136553 81 6",Cyclo(D-trp-D-asp-pro-D-val-leu),Cyclo(DtrpDaspproDvalleu),"Cyclo(D trp D asp pro D val leu)",UNII-S2A8YZM151,UNIIS2A8YZM151,"UNII
 S2A8YZM151",CHEBI:2965,CHEMBL314691,S2A8YZM151,c,S7883}

> <pdid>
PD021529

> <targets>
{Endothelin Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{443289}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   -3.9513  -12.7167    0.0000 O   0  0
   -2.6471  -11.9757    0.0000 C   0  0
   -1.3533  -12.7347    0.0000 C   0  0
   -0.0491  -11.9937    0.0000 C   0  0
   -0.0386  -10.4937    0.0000 N   0  0
    1.2648   -9.7497    0.0000 C   0  0
    1.2731   -8.2489    0.0000 C   0  0
   -0.0221   -7.4921    0.0000 O   0  0
    2.5765   -7.5048    0.0000 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
   -1.3325   -9.7348    0.0000 C   0  0
   -2.6367  -10.4758    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 13 31  1  0
 31 32  2  0
 32 10  1  0
  5 33  1  0
 33 34  1  0
 34  2  1  0
M  END
> <name>
CCI_2022

> <id>
30262

> <plate>
HYCPK24644

> <well>
M6

> <supplier_cmpd_name>
ORM-10962

> <ctcr_id>
15724

> <supplier_cmpd_id>
HY-123785

> <smiles>
OC1CCN(CC(=O)Nc2ccc(Oc3ccc4OC(CCc4c3)c5ccccc5)nc2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123785,ORM-10962,ORM-10962}

> <pdid>
PD127528

> <targets>
{Na+/Ca2+ Exchanger}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 N   0  0
   -4.4013   -3.1233    0.0000 O   0  0
   -2.9095   -2.9665    0.0000 C   0  0
   -1.9057   -4.0811    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  8  1  0
 13 14  1  0
 14  5  1  0
 14 15  2  0
 15  2  1  0
M  END
> <name>
CCI_2022

> <id>
30263

> <plate>
HYCPK24639

> <well>
H10

> <supplier_cmpd_name>
NS-2028

> <ctcr_id>
15013

> <supplier_cmpd_id>
HY-12379

> <smiles>
Brc1ccc2OCC3=NOC(=O)N3c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12379,NS-2028,NS-2028}

> <pdid>
PD014926

> <targets>
{Guanylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    9.0415   -2.6234    0.0000 H   0  3
    6.5415   -2.6234    0.0000 Cl  0  5
    4.0411   -1.8007    0.0000 C   0  0
    3.2905   -3.0995    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.0390   -4.3998    0.0000 C   0  0
    1.6386   -5.7608    0.0000 N   0  0
    0.5081   -6.7467    0.0000 C   0  0
   -0.7789   -5.9762    0.0000 N   0  0
   -0.4438   -4.5141    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
30264

> <plate>
HYCPK24637

> <well>
C5

> <supplier_cmpd_name>
Atipamezole (hydrochloride)

> <ctcr_id>
8206

> <supplier_cmpd_id>
HY-12380

> <smiles>
[H+].[Cl-].CCC1(Cc2ccccc2C1)c3[nH]cnc3

> <pd_targets>
{ADRA2B,ADRA2A,ADRA2C,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors",Adrenoceptors}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Atipamezole hydrochloride",104075-48-1,104075481,"Atipamezole HCl","Atipamezole (hydrochloride)","4-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole hydrochloride","4(2Ethyl2,3dihydro1Hinden2yl)1Him
idazole hydrochloride","MPV-1248 hydrochloride","MPV1248 hydrochloride",1H-Imidazole,1HImidazole,4-(2-ethyl-2,4(2ethyl2,3-dihydro-1H-inden-2-yl)-,3dihydro1Hinden2yl),monohydrochlor,S4649}

> <pdid>
PD013951

> <targets>
{Adrenergic receptor,Adrenergic Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{13649426}

$$$$
CCI_2022
  SciTegic11012413012D

 49 54  0  0  0  0            999 V2000
    1.6505    6.2958    0.0000 C   0  0
    2.6528    5.1798    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    7.5992    3.5734    0.0000 C   0  0
    9.0660    3.8877    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1882   -2.6401    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
   -1.2854   -8.2570    0.0000 O   0  0
   -1.2780   -9.7578    0.0000 C   0  0
   -2.5729  -10.5150    0.0000 F   0  0
    0.0249  -10.5010    0.0000 F   0  0
   -1.2699  -11.2578    0.0000 F   0  0
    3.9091   -8.2390    0.0000 C   0  0
    5.2068   -7.4868    0.0000 O   0  0
    3.9121   -9.7398    0.0000 N   0  0
    5.2129  -10.4884    0.0000 C   0  0
    5.2182  -11.9884    0.0000 C   0  0
    6.5198  -12.7340    0.0000 C   0  0
    7.8162  -11.9795    0.0000 N   0  0
    9.1178  -12.7251    0.0000 C   0  0
    7.8111  -10.4795    0.0000 C   0  0
    6.5095   -9.7340    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 30 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 41  1  0
 25 48  1  0
 48 49  2  0
 49 18  1  0
 49 22  1  0
M  END
> <name>
CCI_2022

> <id>
30265

> <plate>
HYCPK24642

> <well>
O18

> <supplier_cmpd_name>
NMS-P715

> <ctcr_id>
15485

> <supplier_cmpd_id>
HY-12382

> <smiles>
CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(C)CC6)nc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12382,NMS-P715,NMS-P715}

> <pdid>
PD053889

> <targets>
{Mps1}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   10.3826  -10.5149    0.0000 F   0  0
    9.0836   -9.7649    0.0000 C   0  0
    7.7845  -10.5149    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -5.4357   -4.1102    0.0000 F   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8863   -8.2598    0.0000 C   0  0
    2.5874   -7.5094    0.0000 C   0  0
    1.2881   -8.2589    0.0000 C   0  0
    1.2875   -9.7589    0.0000 C   0  0
   -0.0118  -10.5084    0.0000 F   0  0
    2.5863  -10.5094    0.0000 C   0  0
    3.8856   -9.7599    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26 17  2  0
 26 27  1  0
 27 14  1  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
CCI_2022

> <id>
30266

> <plate>
HYCPK24638

> <well>
J5

> <supplier_cmpd_name>
MSC1094308

> <ctcr_id>
14869

> <supplier_cmpd_id>
HY-123872

> <smiles>
Fc1ccc(cc1)C(CCCNCC2CCc3[nH]c4ccc(F)cc4c3C2)c5ccc(F)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123872,MSC1094308,MSC1094308}

> <pdid>
PD157158

> <targets>
{p97}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
M  END
> <name>
CCI_2022

> <id>
30267

> <plate>
HYCPK24636

> <well>
I5

> <supplier_cmpd_name>
Aminothiazole

> <ctcr_id>
5501

> <supplier_cmpd_id>
HY-12396

> <smiles>
Nc1sccn1

> <pd_targets>
{TSHR,HSD17B10,NOS1,NOS2,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","L-Arginine turnover","Glycoprotein hormone receptors","Nitric oxide synthases"}

> <pathway_reactome>
{Disease,Metabolism,Hemostasis,"Infectious disease","Metabolism of amino acids and derivatives","Platelet homeostasis","Biological oxidations","Leishmania infection","Branched-chain amino acid catabol
ism","Nitric oxide stimulates guanylate cyclase","Infection with Mycobacterium tuberculosis","Phase I - Functionalization of compounds","Leishmania parasite growth and survival","Response of Mtb to ph
agocytosis","Ethanol oxidation","Anti-inflammatory response favouring Leishmania parasite infection","Suppression of phagosomal maturation","ADORA2B mediated anti-inflammatory cytokines production","I
nhibition of nitric oxide production"}

> <broad_targets>
{NOS2}

> <broad_moa>
{"cyclin D inhibitor"}

> <synonyms>
{2-AMINOTHIAZOLE,2AMINOTHIAZOLE,aminothiazole,96-50-4,96504,thiazol-2-amine,thiazol2amine,2-Thiazolamine,2Thiazolamine,"1,3-Thiazol-2-amine","1,3Thiazol2amine",2-Thiazolylamine,2Thiazolylamine,Abadole
,Abadol,Basedol,2-Thiazylamine,2Thiazylamine,4-Thiazolin-2-onimine,4Thiazolin2onimine,"2-Amino-1,3-thiazole","2Amino1,3thiazole",Aminothiazol,Aminothiazolum,Aminotiazol,Thiazole,2-amino,2amino,T0495,S
4198,Aminothiazole}

> <pdid>
PD001106

> <targets>
{Others,Bacterial,Fungal,Virus Protease}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{2155}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    5.2311   -8.1322    0.0000 O   0  5
    6.1107   -6.9172    0.0000 N   0  3
    7.6027   -7.0718    0.0000 O   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 16 24  2  0
 24 12  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
30268

> <plate>
HYCPK24637

> <well>
H7

> <supplier_cmpd_name>
C-178

> <ctcr_id>
14702

> <supplier_cmpd_id>
HY-123963

> <smiles>
[O-][N+](=O)c1oc(cc1)C(=O)Nc2ccc3c(oc4ccccc34)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123963,C-178,C-178}

> <pdid>
PD096468

> <targets>
{STING}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -1.3162   -9.7502    0.0000 Cl  0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
   -3.9135   -8.2426    0.0000 N   0  3
   -5.2099   -7.4881    0.0000 O   0  0
   -3.9192   -9.7426    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END
> <name>
CCI_2022

> <id>
30269

> <plate>
HYCPK24634

> <well>
C14

> <supplier_cmpd_name>
CTPI-2

> <ctcr_id>
14078

> <supplier_cmpd_id>
HY-123986

> <smiles>
OC(=O)c1ccccc1NS(=O)(=O)c2ccc(Cl)c(c2)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123986,CTPI-2,CTPI-2}

> <pdid>
PD155921

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 C   0  0
   -5.1974    1.5041    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 21 11  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
30270

> <plate>
HYCPK24638

> <well>
J3

> <supplier_cmpd_name>
MKC9989

> <ctcr_id>
14868

> <supplier_cmpd_id>
HY-12399

> <smiles>
COCCOCCC1=C(C)c2cc(OC)c(O)c(C=O)c2OC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12399,MKC9989,MKC9989}

> <pdid>
PD101842

> <targets>
{IRE1}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   12.9899    1.5243    0.0000 C   0  0
   11.6919    0.7725    0.0000 O   0  0
   10.3907    1.5203    0.0000 C   0  0
    9.0920    0.7680    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5112   -6.1125    0.0000 C   0  0
   -2.0454   -7.5384    0.0000 N   0  0
   -0.5454   -7.5360    0.0000 C   0  0
   -0.0841   -6.1087    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
M  END
> <name>
CCI_2022

> <id>
30271

> <plate>
HYCPK24635

> <well>
H14

> <supplier_cmpd_name>
CD38 inhibitor 1

> <ctcr_id>
14342

> <supplier_cmpd_id>
HY-123999

> <smiles>
COCCO[C@@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cncs4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123999,"CD38 inhibitor 1","CD38 inhibitor 1"}

> <pdid>
PD126071

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -0.3298    6.2307    0.0000 O   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.5301    6.9047    0.0000 O   0  0
   -3.6607    4.2349    0.0000 N   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -2.9513    1.6528    0.0000 C   0  0
   -1.9126    0.5779    0.0000 C   0  0
   -2.3264   -0.8638    0.0000 C   0  0
   -3.7820   -1.2264    0.0000 N   0  0
   -4.8237   -0.1471    0.0000 C   0  0
   -4.4098    1.2947    0.0000 C   0  0
   -5.1499    4.0700    0.0000 C   0  0
   -5.7536    2.6959    0.0000 C   0  0
   -7.2453    2.5307    0.0000 C   0  0
   -7.8490    1.1567    0.0000 N   0  0
   -9.3396    0.9894    0.0000 C   0  0
   -9.9402   -0.3851    0.0000 C   0  0
   -9.0501   -1.5925    0.0000 O   0  0
   -7.5594   -1.4253    0.0000 C   0  0
   -6.9589   -0.0508    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
30272

> <plate>
HYCPK24634

> <well>
M12

> <supplier_cmpd_name>
SBC-115076

> <ctcr_id>
11447

> <supplier_cmpd_id>
HY-12402

> <smiles>
Cc1cc(C(=O)C2=C(O)C(=O)N(C2c2ccncc2)CCCN2CCOCC2)ccc1OCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BC11507,489415-96-5,489415965,BCP15776,AKOS026750569,ACN-036708-2,ACN0367082,"SBC 115076;SBC115076",C(C1=CC=CC=C1)OC1=C(C=C(C(=O)C2=C(C(N(C2C2=CC=NC=C2)CCCN2CCOCC2)=O)O)C=C1)C,T2626,SBC-115076}

> <pdid>
PD012977

> <targets>
{PCSK9,Ser/Thr Protease}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2917745}

$$$$
CCI_2022
  SciTegic11012413012D

 37 36  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
   10.2999    2.2500    0.0000 C   0  0
   10.2999    0.7500    0.0000 C   0  0
    9.0007    0.0004    0.0000 O   0  0
   11.5999    0.0000    0.0000 N   0  0
   12.8999    0.7500    0.0000 C   0  0
   14.1999    0.0000    0.0000 C   0  0
   14.1999   -1.5000    0.0000 O   0  0
   15.4992    0.7496    0.0000 O   0  0
   33.5886    0.3829    0.0000 N   0  0
   32.2883   -0.3648    0.0000 C   0  0
   32.2861   -1.8648    0.0000 N   0  0
   30.9901    0.3883    0.0000 C   0  0
   30.9900    1.8883    0.0000 C   0  0
   29.6910    2.6383    0.0000 C   0  0
   28.3920    1.8883    0.0000 C   0  0
   27.0907    2.6360    0.0000 N   0  0
   25.7920    1.8837    0.0000 N   0  0
   24.4907    2.6315    0.0000 N   0  0
   23.1920    1.8792    0.0000 C   0  0
   21.8903    2.6246    0.0000 C   0  0
   20.5939    1.8701    0.0000 C   0  0
   20.5991    0.3701    0.0000 C   0  0
   21.9007   -0.3754    0.0000 C   0  0
   23.1971    0.3791    0.0000 C   0  0
   19.3035   -0.3875    0.0000 C   0  0
   18.0006    0.3558    0.0000 N   0  0
   19.3108   -1.8874    0.0000 N   0  0
   28.3920    0.3883    0.0000 C   0  0
   29.6910   -0.3617    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  2  0
 23 36  1  0
 36 37  2  0
 37 20  1  0
M  END
> <name>
CCI_2022

> <id>
30273

> <plate>
HYCPK24646

> <well>
D19

> <supplier_cmpd_name>
Diminazene (aceturate)

> <ctcr_id>
4337

> <supplier_cmpd_id>
HY-12404

> <smiles>
CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diminazene aceturate","Diminazene diaceturate",908-54-3,908543,berenil,"Diminazene (aceturate)",Beronal,Bevenil,"Diminazene (diaceturate)",UNII-JI8SAD85NO,UNIIJI8SAD85NO,CHEBI:82615,JI8SAD85NO,"Di-(
4-amidinophenyl)-triazine-(N-1,3)-diaceturate","Di(4amidinophenyl)triazine(N1,3)diaceturate",C22H29N9O6,CHEMBL380216,D,T1145,S4104,"Diminazene Aceturate"}

> <pdid>

> <targets>
{Others,Angiotensin-converting Enzyme (ACE),Parasite}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284544}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 N   0  0
   -1.3071    9.7511    0.0000 N   0  0
   -0.0923   10.6090    0.0000 N   0  0
   -0.5536   12.0363    0.0000 C   0  0
   -2.0536   12.0386    0.0000 C   0  0
   -2.5193   10.6128    0.0000 C   0  0
   -3.9413   10.1411    0.0000 C   0  0
   -5.0628   11.1372    0.0000 F   0  0
   -4.2437    8.6719    0.0000 F   0  0
   -5.3648    9.6682    0.0000 F   0  0
    0.3304   13.2491    0.0000 C   0  0
    1.8247   13.2019    0.0000 C   0  0
    2.6146   14.4771    0.0000 C   0  0
    1.9051   15.7987    0.0000 C   0  0
    0.4059   15.8452    0.0000 N   0  0
   -0.3840   14.5700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 24 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
30274

> <plate>
HYCPK24634

> <well>
O10

> <supplier_cmpd_name>
BI-1935

> <ctcr_id>
14228

> <supplier_cmpd_id>
HY-124063

> <smiles>
CCOCCN1C=C(C=CC1=O)C(=O)Nc2ccc(cn2)n3nc(cc3C(F)(F)F)c4cccnc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124063,BI-1935,BI-1935}

> <pdid>
PD064791

> <targets>
{Epoxide Hydrolase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    5.1933   -1.5062    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4920   -2.2564    0.0000 C   0  0
    6.4919   -3.7562    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.5408   -5.3899    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0  1  0  0  0
    4.2042   -8.4833    0.0000 C   0  0
    4.5021   -9.9534    0.0000 O   0  0
    2.7811   -8.0065    0.0000 N   0  0
    1.6560   -8.9997    0.0000 C   0  0  1  0  0  0
    0.2329   -8.5229    0.0000 C   0  0
   -0.8922   -9.5162    0.0000 C   0  0
   -2.3145   -9.0396    0.0000 O   0  0
   -0.5942  -10.9863    0.0000 O   0  0
    1.9541  -10.4707    0.0000 C   0  0
    2.2520  -11.9408    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  1  1
 24 25  2  0
 24 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  3  0
M  END
> <name>
CCI_2022

> <id>
30275

> <plate>
HYCPK24640

> <well>
D3

> <supplier_cmpd_name>
ML132

> <ctcr_id>
15140

> <supplier_cmpd_id>
HY-12412

> <smiles>
CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NCGC 00185682",HY-12412,ML132,ML132}

> <pdid>
PD016002

> <targets>
{Caspase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
   12.9956   -4.4926    0.0000 C   0  0
   11.6977   -5.2444    0.0000 C   0  0
   10.3964   -4.4967    0.0000 O   0  0
    9.0977   -5.2490    0.0000 C   0  0
    9.1003   -6.7490    0.0000 O   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 N   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 N   0  0
    7.7964   -3.0012    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2817   -2.2191    0.0000 C   0  0
   -3.9144   -2.2193    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
30276

> <plate>
HYCPK24634

> <well>
O8

> <supplier_cmpd_name>
WYC-209

> <ctcr_id>
14245

> <supplier_cmpd_id>
HY-124136

> <smiles>
CCOC(=O)c1cnc(nc1)C#Cc2ccc3c(c2)C(C)(C)CCS3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124136,WYC-209,WYC-209}

> <pdid>
PD120120

> <targets>
{Apoptosis,Autophagy,RAR/RXR}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.8506    1.3617    0.0000 C   0  0
   -8.8497    0.2440    0.0000 C   0  0
  -10.3497    0.2387    0.0000 C   0  0
  -11.0952   -1.0629    0.0000 C   0  0
  -10.3407   -2.3593    0.0000 C   0  0
   -8.8407   -2.3541    0.0000 C   0  0
   -8.0952   -1.0524    0.0000 C   0  0
   -6.6298   -0.7359    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  1  0
  7 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
 23 24  2  0
 24  5  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
30277

> <plate>
HYCPK24634

> <well>
K20

> <supplier_cmpd_name>
E7449

> <ctcr_id>
14184

> <supplier_cmpd_id>
HY-12418

> <smiles>
O=C1NNc2nc(CN3Cc4ccccc4C3)nc5cccc1c25

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12418,E7449,E7449}

> <pdid>
PD036151

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    8.6163   -6.0049    0.0000 Cl  0  0
   -0.4176   -9.2728    0.0000 C   0  0
    0.5160   -8.0987    0.0000 O   0  0
    2.0005   -8.3193    0.0000 C   0  0
    2.5485   -9.7156    0.0000 C   0  0
    4.0317   -9.9392    0.0000 C   0  0
    4.9670   -8.7665    0.0000 C   0  0
    4.4190   -7.3702    0.0000 C   0  0
    2.9357   -7.1465    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    0.9074   -5.5222    0.0000 O   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    4.5800  -11.3363    0.0000 C   0  0
    3.7664  -12.5813    0.0000 C   0  0
    4.7209  -13.7384    0.0000 N   0  0
    6.1163  -13.1882    0.0000 N   0  0
    6.0243  -11.6911    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
 23 13  1  0
  6 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
M  END
> <name>
CCI_2022

> <id>
30278

> <plate>
HYCPK24643

> <well>
B16

> <supplier_cmpd_name>
JNJ-47117096 hydrochloride

> <ctcr_id>
15511

> <supplier_cmpd_id>
HY-12420

> <smiles>
Cl.COc1cc(ccc1C(=O)Nc2ccc3CCNCCc3c2)c4cn[nH]c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MELK-T1 hydrochloride",HY-12420,"JNJ-47117096 hydrochloride","JNJ-47117096 hydrochloride"}

> <pdid>
PD053917

> <targets>
{FLT3,MELK}

> <classes>
{PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    7.7419    1.8538    0.0000 C   0  0
    6.2712    1.5588    0.0000 C   0  0
    5.6453    0.1956    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
    0.2330    7.7263    0.0000 Cl  0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -2.6401   -3.4480    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    3.8605    1.8402    0.0000 N   0  0
    5.1681    2.5752    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27  6  1  0
 27 22  1  0
  4 28  2  0
 28 29  1  0
 29  2  2  0
M  END
> <name>
CCI_2022

> <id>
30279

> <plate>
HYCPK24641

> <well>
J20

> <supplier_cmpd_name>
BET-BAY 002

> <ctcr_id>
15321

> <supplier_cmpd_id>
HY-12421

> <smiles>
Cc1oc(C[C@@H]2C=C(c3ccc(Cl)cc3)c4ccccc4n5c(C)nnc25)nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12421,"BET-BAY 002","BET-BAY 002"}

> <pdid>
PD063298

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 70 74  0  0  1  0            999 V2000
   -1.6953    3.5893    0.0000 H   0  0
   -3.1200    3.1200    0.0000 C   0  0  2  0  0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -8.0800    0.4300    0.0000 C   0  0  2  0  0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -7.8600   -2.2400    0.0000 C   0  0  1  0  0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0  1  0  0  0
  -10.7377    1.1027    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0  2  0  0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0  1  0  0  0
    2.3025   -7.3134    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    6.2500   -5.8600    0.0000 C   0  0  1  0  0  0
    7.5042   -6.6827    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0  2  0  0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0  2  0  0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    3.4300    0.8000    0.0000 C   0  0  1  0  0  0
    3.8662    2.2352    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    0.8000    1.1200    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0  2  0  0  0
   -0.7100    3.2100    0.0000 O   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
    1.7916    3.6903    0.0000 C   0  0  2  0  0  0
    1.5342    5.1681    0.0000 C   0  0
    3.2010    3.1746    0.0000 C   0  0
    4.3530    4.1366    0.0000 C   0  0  2  0  0  0
    5.7625    3.6231    0.0000 C   0  0
    6.9118    4.5869    0.0000 C   0  0
    6.6519    6.0642    0.0000 C   0  0  1  0  0  0
    5.2425    6.5777    0.0000 C   0  0  1  0  0  0
    4.0931    5.6139    0.0000 C   0  0
    4.9854    8.0564    0.0000 O   0  0
    6.1362    9.0186    0.0000 C   0  0
    7.8018    7.0285    0.0000 N   0  0
    7.6833    8.5111    0.0000 C   0  0
    9.0751    9.0703    0.0000 N   0  0
   10.0371    7.9194    0.0000 N   0  0
    9.2398    6.6489    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  2  0
 48 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  1  0
 53  2  1  0
 53 54  2  0
 51 55  1  0
 55 56  1  6
 55 57  1  0
 58 57  1  1
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 62 64  1  1
 64 65  1  0
 61 66  1  1
 66 67  1  0
 67 68  2  3
 68 69  1  0
 69 70  2  3
 70 66  1  0
M  END
> <name>
CCI_2022

> <id>
30280

> <plate>
HYCPK24635

> <well>
L3

> <supplier_cmpd_name>
Zotarolimus

> <ctcr_id>
11288

> <supplier_cmpd_id>
HY-12424

> <smiles>
[H][C@@]12CCCCN1C(=O)C(=O)[C@]1(O)O[C@@H](CC[C@H]1C)C[C@H](OC)\C(C)=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)\C(C)=C\[C@@H](C)C(=O)C[C@H](OC2=O)[C@H](C)C[C@@H]1CC[C@@H]([C@@H](C1)OC)N1C=NN=N
1

> <pd_targets>
{MTOR,FKBP1A}

> <pathway_gtopdb>
{Enzyme,Kinase,Isomerase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Peptidyl-prolyl cis/trans isomerases",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Signali
ng by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Loss of Function of TGFBR1 in Cancer","Regulation of TP53 Activity","TGFBR1 LBD Mutants in Cancer","Regulation of TP53 
Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{FKBP1A}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{Zotarolimus,221877-54-9,221877549,ABT-578,ABT578,UNII-H4GXR80IZE,UNIIH4GXR80IZE,H4GXR80IZE,CHEMBL219410,"ABT 578",zotarilumus,Zatarolimus,"Zotarolimus (USAN:INN)","Zotarolimus (ABT-578)","Zotarolimus
 (ABT578)","Zotarolimus;  ABT-578","Zotarolimus;  ABT578",SCHEMBL67389,cc-709,cc709,"A 179578",GTPL7974,DTXSID50873387,CH,T6033}

> <pdid>
PD021569

> <targets>
{mTOR,FKBP-12,Others}

> <classes>
{PI3K/Akt/mTOR signaling,Others}

> <pubchem_cids>
{9876378}

$$$$
CCI_2022
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    3.8835   -8.2584    0.0000 C   0  0
    5.1835   -7.5101    0.0000 O   0  0
    5.1863   -6.0093    0.0000 C   0  0
    3.8885   -5.2572    0.0000 O   0  0
    6.4870   -5.2605    0.0000 C   0  0  2  0  0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -6.4957   -0.7554    0.0000 C   0  0
    7.7840   -6.0157    0.0000 N   0  0
    7.7795   -7.5165    0.0000 C   0  0
    6.4780   -8.2621    0.0000 O   0  0
    9.0765   -8.2716    0.0000 C   0  0
    9.0742   -9.7716    0.0000 C   0  0
    7.7740  -10.5196    0.0000 Cl  0  0
   10.3720  -10.5237    0.0000 C   0  0
   11.6723   -9.7758    0.0000 C   0  0
   11.6747   -8.2758    0.0000 C   0  0
   10.3769   -7.5237    0.0000 C   0  0
   10.3793   -6.0237    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
  5 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 32  1  0
 38 39  1  0
M  END
> <name>
CCI_2022

> <id>
30281

> <plate>
HYCPK24642

> <well>
M20

> <supplier_cmpd_name>
Carotegrast methyl

> <ctcr_id>
15469

> <supplier_cmpd_id>
HY-124290

> <smiles>
COC(=O)[C@H](Cc1ccc(cc1)N2C(=O)N(C)c3ccc(cc3C2=O)N(C)C)NC(=O)c4c(Cl)cccc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AJM300,HY-124290,"Carotegrast methyl","Carotegrast methyl"}

> <pdid>
PD124799

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
  -10.0312   -4.7862    0.0000 C   0  0
   -9.0323   -3.6671    0.0000 C   0  0
   -7.5628   -3.9718    0.0000 O   0  0
   -6.5634   -2.8521    0.0000 C   0  0
   -7.0335   -1.4277    0.0000 O   0  0
   -5.0938   -3.1569    0.0000 N   0  0
   -4.0934   -2.0392    0.0000 C   0  0
   -2.6252   -2.3468    0.0000 C   0  0
   -2.1574   -3.7721    0.0000 N   0  0
   -3.1580   -4.8897    0.0000 C   0  0
   -4.6261   -4.5821    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 19  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
30282

> <plate>
HYCPK24638

> <well>
H21

> <supplier_cmpd_name>
PIP-199

> <ctcr_id>
14856

> <supplier_cmpd_id>
HY-124325

> <smiles>
CCOC(=O)N1CCN(CC1)C(c2ccccn2)c3c(c4ccccc4)n(O)c5ccccc35

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124325,PIP-199,PIP-199}

> <pdid>
PD157168

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 N   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    9.1366    1.9269    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.6197    2.6975    0.0000 C   0  0
   13.0828    2.3667    0.0000 F   0  0
   11.1751    4.1301    0.0000 F   0  0
   12.6379    3.7990    0.0000 F   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0030    3.2314    0.0000 C   0  0
    1.3039    3.9799    0.0000 C   0  0
    1.3069    5.4799    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 N   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 15  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
30283

> <plate>
HYCPK24646

> <well>
E3

> <supplier_cmpd_name>
Crenigacestat

> <ctcr_id>
6188

> <supplier_cmpd_id>
HY-12449

> <smiles>
CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2ncccc2c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"notch signaling inhibitor"}

> <synonyms>
{SCHEMBL22694921,AK171364,FT-0699353,FT0699353,T3633,S7169,Crenigacestat,LY3039478}

> <pdid>
PD056674

> <targets>
{Gamma-secretase,Notch,³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{78044267}

$$$$
CCI_2022
  SciTegic11012413012D

 22 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4134    4.4924    0.0000 C   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22  3  1  0
 22 14  2  0
M  END
> <name>
CCI_2022

> <id>
30284

> <plate>
HYCPK24637

> <well>
H9

> <supplier_cmpd_name>
FICZ

> <ctcr_id>
14703

> <supplier_cmpd_id>
HY-12451

> <smiles>
O=Cc1c2[nH]c3ccccc3c2cc4[nH]c5ccccc5c14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"6-Formylindolo[3,2-b]carbazole",HY-12451,FICZ,FICZ}

> <pdid>
PD015755

> <targets>
{Aryl Hydrocarbon Receptor}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5017    0.0000 C   0  0
    0.0000   -6.0025    0.0000 C   0  0
   -1.2990   -6.7525    0.0000 C   0  0
   -1.2990   -8.2525    0.0000 C   0  0
    0.0000   -9.0025    0.0000 C   0  0
    1.2991   -8.2525    0.0000 C   0  0
    1.2991   -6.7525    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 10 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
30285

> <plate>
HYCPK24639

> <well>
H16

> <supplier_cmpd_name>
MRS-1191

> <ctcr_id>
15017

> <supplier_cmpd_id>
HY-124543

> <smiles>
CCOC(=O)C1=C(C)NC(=C(C1C#Cc2ccccc2)C(=O)OCc3ccccc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124543,MRS-1191,MRS-1191}

> <pdid>
PD040955

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7543    0.0000 O   0  0
    5.1978   -1.5065    0.0000 P   0  0
    5.2003   -0.0065    0.0000 O   0  0
    6.4990   -0.7587    0.0000 N   0  0
    7.9197   -0.8072    0.0000 C   0  0
    7.1722    0.4933    0.0000 C   0  0
    5.1953   -3.0072    0.0000 N   0  0
    5.9433   -4.2160    0.0000 C   0  0
    4.4433   -4.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0156   -5.9927    0.0000 C   0  0
    0.0234   -7.4927    0.0000 O   0  0
    1.3117   -5.2360    0.0000 N   0  0
    2.6148   -5.9788    0.0000 C   0  0
    1.3039   -3.7360    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  5
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  2  0
 29 12  1  0
 15 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  2  30   1  32  -1
M  END
> <name>
CCI_2022

> <id>
30286

> <plate>
HYCPK24638

> <well>
H15

> <supplier_cmpd_name>
OBI-3424

> <ctcr_id>
14853

> <supplier_cmpd_id>
HY-124573

> <smiles>
C[C@@H](OP(=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TH-3424,HY-124573,OBI-3424,OBI-3424}

> <pdid>
PD143758

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 40  0  0  1  0            999 V2000
    5.3385    3.0022    0.0000 C   0  0
    4.3654    1.8606    0.0000 C   0  0
    4.8680    0.4473    0.0000 C   0  0
    2.9000    2.1200    0.0000 C   0  0  2  0  0  0
    3.1600    4.0800    0.0000 O   0  0
    1.5400    2.9300    0.0000 C   0  0  1  0  0  0
    0.2000    2.1200    0.0000 C   0  0  2  0  0  0
   -1.4400    2.1200    0.0000 O   0  0
    0.2000    0.5600    0.0000 C   0  0  1  0  0  0
   -1.1200   -0.1900    0.0000 C   0  0  1  0  0  0
   -1.1342    1.3099    0.0000 C   0  0
   -2.5000    0.5600    0.0000 C   0  0
   -3.8700   -0.1900    0.0000 C   0  0
   -3.8700   -1.8000    0.0000 C   0  0
   -2.5000   -2.5800    0.0000 C   0  0
   -2.7300   -3.8100    0.0000 C   0  0
   -4.1700   -3.9100    0.0000 O   0  0
   -4.8300   -2.6400    0.0000 C   0  0
   -6.3040   -2.3621    0.0000 O   0  0
   -1.1200   -1.8000    0.0000 C   0  0  2  0  0  0
    0.2000   -2.5800    0.0000 C   0  0
    1.5400   -1.8000    0.0000 C   0  0  2  0  0  0
    3.3900   -1.2200    0.0000 O   0  0
    1.5400   -0.1900    0.0000 C   0  0  2  0  0  0
    2.9000    0.5600    0.0000 C   0  0  2  0  0  0
    4.1892   -0.2069    0.0000 O   0  0
    4.1705   -1.7076    0.0000 C   0  0
    5.4603   -2.4749    0.0000 O   0  0
    5.4417   -3.9756    0.0000 P   0  0
    4.1332   -4.7090    0.0000 O   0  0
    6.7315   -4.7430    0.0000 O   0  0
    6.7128   -6.2429    0.0000 Na  0  0
    4.1254   -3.1957    0.0000 O   0  0
    2.8175   -3.9301    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  6  5  1  6
  6  4  1  0
  6  7  1  0
  7  8  1  1
  9  8  1  1
  9  7  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
 15 20  1  0
 20 10  1  0
 20 21  1  1
 22 21  1  1
 22 23  1  0
 24 23  1  1
 24  9  1  0
 24 22  1  0
 24 25  1  0
 25  4  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
30287

> <plate>
HYCPK24640

> <well>
G15

> <supplier_cmpd_name>
Minnelide

> <ctcr_id>
15169

> <supplier_cmpd_id>
HY-124584

> <smiles>
CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2OCOP(=O)(O[Na])O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124584,Minnelide,Minnelide}

> <pdid>
PD157174

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    7.7986   -2.9880    0.0000 C   0  0
    6.5018   -3.7420    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -6.2774   -2.6524    0.0000 Cl  0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7904    6.0072    0.0000 Cl  0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  6  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 13  1  0
 22 16  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <name>
CCI_2022

> <id>
30288

> <plate>
HYCPK24639

> <well>
L18

> <supplier_cmpd_name>
PTC299

> <ctcr_id>
15059

> <supplier_cmpd_id>
HY-124593

> <smiles>
COc1ccc(cc1)[C@@H]2N(CCc3c2[nH]c4ccc(Cl)cc34)C(=O)Oc5ccc(Cl)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124593,PTC299,PTC299}

> <pdid>
PD120322

> <targets>
{Dihydroorotate Dehydrogenase,DNA/RNA Synthesis,VEGFR}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 O   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2804    0.0000 C   0  0
  -10.3623   -6.0394    0.0000 C   0  0
  -10.3519   -7.5394    0.0000 C   0  0
   -9.0477   -8.2804    0.0000 C   0  0
   -9.0342   -9.7812    0.0000 O   0  0
   -7.7283  -10.5207    0.0000 C   0  0
   -7.7126  -12.0206    0.0000 N   0  0
   -6.4058  -12.7571    0.0000 C   0  0
   -5.1147  -11.9937    0.0000 N   0  0
   -5.1302  -10.4938    0.0000 C   0  0
   -3.8399   -9.7272    0.0000 N   0  0
   -3.8576   -8.2265    0.0000 C   0  0
   -5.1656   -7.4923    0.0000 O   0  0
   -2.5673   -7.4600    0.0000 C   0  0
   -1.9094   -6.1998    0.0000 C   0  0
   -1.1461   -7.4910    0.0000 C   0  0
   -6.4370   -9.7573    0.0000 C   0  0
   -7.7539   -7.5214    0.0000 C   0  0
   -7.7643   -6.0214    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.2060    2.9917    0.0000 C   0  0
   -3.9101    3.7471    0.0000 F   0  0
   -6.5079    3.7368    0.0000 F   0  0
   -5.2119    4.4917    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 24 31  2  0
 31 20  1  0
 18 32  1  0
 32 33  2  0
 33 15  1  0
 10 34  1  0
 34 35  2  0
 35  7  1  0
  8 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
  5 40  1  0
 40 41  1  0
 41  2  1  0
M  END
> <name>
CCI_2022

> <id>
30289

> <plate>
HYCPK24635

> <well>
F13

> <supplier_cmpd_name>
WS6

> <ctcr_id>
11526

> <supplier_cmpd_id>
HY-12461

> <smiles>
CN1CCN(Cc2c(cc(NC(=O)Cc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)C(F)(F)F)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1421227-53-3,1421227533,WS6,C29H31F3N6O3,CHEMBL3633033,SCHEMBL21939207,"WS-6;WS 6","WS6;WS 6",AOB4296,SYN5114,BCP10967,EX-A2182,EXA2182,2805AH,MFCD26793882,AKOS026750355,ZINC205669012,CCG-270085,CCG2
70085,CS-3447,CS3447,NCGC00384169-08,NCGC0038416908,AC-33128,AC33128,AK340963,AS-16478,AS16478,DA-45012,DA45012,HY-12461,HY12461,B4880,FT-0745267,FT0745267,T2106}

> <pdid>
PD012849

> <targets>
{ErbB3-Binding Protein-1 (EBP2),I¦ÊB kinase,Others}

> <classes>
{Angiogenesis,NF-¦ªb,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Others}

> <pubchem_cids>
{71566751}

$$$$
CCI_2022
  SciTegic11012413012D

 38 37  0  0  0  0            999 V2000
   19.0990   -2.2500    0.0000 Cl  0  0
   16.5990   -2.2500    0.0000 Cl  0  0
   14.0990   -2.2500    0.0000 Cl  0  0
   11.5990   -2.2500    0.0000 Cl  0  0
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7965   -3.0023    0.0000 N   0  0
   -9.0952   -3.7546    0.0000 C   0  0
  -10.3965   -3.0068    0.0000 C   0  0
  -11.6951   -3.7591    0.0000 C   0  0
  -12.9964   -3.0114    0.0000 N   0  0
  -14.2944   -3.7632    0.0000 C   0  0
  -12.9991   -1.5114    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 26 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 21  1  0
 38 25  1  0
M  END
> <name>
CCI_2022

> <id>
30290

> <plate>
HYCPK24636

> <well>
O9

> <supplier_cmpd_name>
FGI-106 (tetrahydrochloride)

> <ctcr_id>
14605

> <supplier_cmpd_id>
HY-124618A

> <smiles>
Cl.Cl.Cl.Cl.CN(C)CCCNc1cc(C)nc2c1ccc3c2ccc4c(NCCCN(C)C)cc(C)nc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124618A,"FGI-106 (tetrahydrochloride)","FGI-106 (tetrahydrochloride)"}

> <pdid>
PD157179

> <targets>
{HCV,HIV,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
   -2.5454   -8.9248    0.0000 C   0  0
   -1.1231   -9.4013    0.0000 C   0  0
    0.0020   -8.4080    0.0000 C   0  0
   -0.2960   -6.9379    0.0000 C   0  0
   -1.4201   -7.9308    0.0000 C   0  0
    1.4251   -8.8848    0.0000 C   0  0
    1.7231  -10.3549    0.0000 O   0  0
    2.5501   -7.8915    0.0000 C   0  0
    2.2521   -6.4214    0.0000 O   0  0
    3.9707   -8.3673    0.0000 N   0  0
    4.4293   -9.7955    0.0000 C   0  0
    5.9293   -9.8007    0.0000 C   0  0
    6.3978   -8.3758    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
30291

> <plate>
HYCPK24637

> <well>
H13

> <supplier_cmpd_name>
GPI-1046

> <ctcr_id>
14694

> <supplier_cmpd_id>
HY-124619

> <smiles>
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc2cccnc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124619,GPI-1046,GPI-1046}

> <pdid>
PD008273

> <targets>
{FKBP,HIV}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  1  0            999 V2000
    7.7882   -3.0088    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0  2  0  0  0
    7.7880   -6.0101    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0769  -12.7722    0.0000 C   0  0
    6.4791  -12.7673    0.0000 C   0  0
    5.1838  -10.5165    0.0000 C   0  0
    5.1833  -12.0165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
30292

> <plate>
HYCPK24646

> <well>
E7

> <supplier_cmpd_name>
Z-Ile-Leu-aldehyde

> <ctcr_id>
15909

> <supplier_cmpd_id>
HY-12465

> <smiles>
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Z-IL-CHO,GSI-XII,"³-Secretase inhibitor XII",HY-12465,Z-Ile-Leu-aldehyde,Z-Ile-Leu-aldehyde}

> <pdid>
PD101795

> <targets>
{Apoptosis,Notch,³-secretase}

> <classes>
{Apoptosis,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    7.8010   -5.9870    0.0000 C   0  0
    9.0998   -5.2366    0.0000 C   0  0
    9.1001   -6.7366    0.0000 C   0  0
   10.3989   -5.9866    0.0000 C   0  0
    9.1003   -3.7358    0.0000 N   0  0
   10.3998   -2.9850    0.0000 C   0  0
   11.6988   -3.7350    0.0000 O   0  0
   10.4003   -1.4841    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   11.6990   -0.7319    0.0000 C   0  0
   13.0007   -1.4773    0.0000 C   0  0
   14.2971   -0.7228    0.0000 C   0  0
   14.2919    0.7772    0.0000 C   0  0
   12.9903    1.5227    0.0000 C   0  0
   11.6938    0.7682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 15  1  0
 23 24  1  6
 24 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
30293

> <plate>
HYCPK24634

> <well>
A22

> <supplier_cmpd_name>
IHVR-19029

> <ctcr_id>
14062

> <supplier_cmpd_id>
HY-124662

> <smiles>
CC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2CCCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124662,IHVR-19029,IHVR-19029}

> <pdid>
PD157183

> <targets>
{Glucosidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 61 68  0  0  0  0            999 V2000
   21.5193   10.4226    0.0000 C   0  0
   20.7795    9.1177    0.0000 N   0  0
   19.2795    9.1064    0.0000 C   0  0
   21.5392    7.8234    0.0000 S   0  0
   22.2796    9.1279    0.0000 O   0  0
   23.0392    7.8346    0.0000 O   0  0
   20.7990    6.5178    0.0000 N   0  0
   21.5591    5.2247    0.0000 C   0  0
   20.8193    3.9198    0.0000 C   0  0
   19.3193    3.9079    0.0000 N   0  0
   18.5592    5.2012    0.0000 C   0  0
   19.2990    6.5060    0.0000 C   0  0
   18.5771    2.6036    0.0000 C   0  0
   19.3352    1.3093    0.0000 C   0  0
   18.5933    0.0056    0.0000 C   0  0
   17.0933   -0.0039    0.0000 C   0  0
   16.3483   -1.3068    0.0000 O   0  0
   14.8475   -1.3140    0.0000 C   0  0
   14.1038   -2.6146    0.0000 C   0  0
   12.6264   -2.7855    0.0000 C   0  0
   12.2979   -4.2361    0.0000 C   0  0
   10.9231   -4.8361    0.0000 C   0  0
   13.5959   -4.9879    0.0000 N   0  0
   14.7120   -3.9858    0.0000 N   0  0
   16.1788   -4.2998    0.0000 C   0  0
   11.6220   -1.6704    0.0000 C   0  0
   12.0853   -0.2438    0.0000 C   0  0
   11.0815    0.8708    0.0000 C   0  0
    9.6143    0.5587    0.0000 C   0  0
    9.1510   -0.8680    0.0000 C   0  0
   10.1549   -1.9825    0.0000 C   0  0
    9.4057   -3.2811    0.0000 N   0  0
   10.0128   -4.6509    0.0000 C   0  0
    9.1293   -5.8641    0.0000 C   0  0
    9.7374   -7.2362    0.0000 N   0  0
    8.8561   -8.4501    0.0000 C   0  0
    9.4667   -9.8203    0.0000 C   0  0
   10.9585   -9.9766    0.0000 O   0  0
   11.8398   -8.7628    0.0000 C   0  0
   11.2293   -7.3926    0.0000 C   0  0
    7.9384   -2.9695    0.0000 C   0  0
    6.8155   -3.9613    0.0000 C   0  0
    5.3932   -3.4849    0.0000 O   0  0
    7.1137   -5.4313    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   16.3352    1.2905    0.0000 C   0  0
   17.0771    2.5942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 32 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  2  0
 45 30  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 50  1  0
 59 54  1  0
 16 60  1  0
 60 61  2  0
 61 13  1  0
M  END
> <name>
CCI_2022

> <id>
30294

> <plate>
HYCPK24640

> <well>
A6

> <supplier_cmpd_name>
A-1210477

> <ctcr_id>
12689

> <supplier_cmpd_id>
HY-12468

> <smiles>
CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)c2cccc3c2n(CCN2CCOCC2)c(C(=O)O)c3CCCOc2cccc3ccccc23)cc1

> <pd_targets>
{MCL1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-4 and Interleukin-13 signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{121047,A-1210477,A1210477,1668553-26-1,1668553261,CHEMBL3417704,"mc1 Inhibitor",SCHEMBL19741638,AOB5551,HMS3674M21,"A1210477 HCl",BCP15988,EX-A1582,EXA1582,"A 1210477 HCl","A-1210477 HCl",BDBM5007816
3,MFCD28399118,NSC784817,s7790,"A-1210477(MC1 INHIBITOR","A1210477(MC1 INHIBITOR",AKOS026750573,ZINC203551,T2632}

> <pdid>
PD012847

> <targets>
{Mcl-1,Apoptosis,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{66575373}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    4.7950  -10.9196    0.0000 Br  0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0452   -7.0225    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  2  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
30295

> <plate>
HYCPK24642

> <well>
D11

> <supplier_cmpd_name>
BMP signaling agonist sb4

> <ctcr_id>
15384

> <supplier_cmpd_id>
HY-124697

> <smiles>
Brc1ccc(CSc2oc3ccccc3n2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124697,"BMP signaling agonist sb4","BMP signaling agonist sb4"}

> <pdid>
PD124467

> <targets>
{TGF-² Receptor}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    7.6646   -3.8335    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2235   -5.5086    0.0000 O   0  0
    1.2256   -6.6258    0.0000 C   0  0
    0.7624   -8.0525    0.0000 C   0  0
    1.7663   -9.1671    0.0000 C   0  0
    3.2334   -8.8550    0.0000 C   0  0
    3.6967   -7.4283    0.0000 C   0  0
    5.1639   -7.1162    0.0000 Cl  0  0
    2.6929   -6.3137    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -6.7561   -0.5949    0.0000 O   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
  9 19  2  0
 19 20  1  0
 20  7  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
30296

> <plate>
HYCPK24646

> <well>
E9

> <supplier_cmpd_name>
PF-4800567

> <ctcr_id>
8316

> <supplier_cmpd_id>
HY-12470

> <smiles>
Cl.Nc1ncnc2c1c(COc3cccc(Cl)c3)nn2C4CCOCC4

> <pd_targets>
{CSNK1E,CSNK1D}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CK1 protein kinase group","CK1 protein kinase CK1 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CK1: Casein kinase 1","Casein kinase 1 (CK1) family"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
{CSNK1D,CSNK1E}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{"PF-4800567 Hydrochloride","PF4800567 Hydrochloride",1391052-28-0,1391052280,"1391052 28 0","1391052-28-0 (HCl)","1391052280 (HCl)","1391052 28 0 (HCl)",SCHEMBL18921541,"PF-4800567 HCl","PF4800567 HC
l","PF 4800567 HCl",AKOS024,T5056,4281,PF-4800567,"PF 4800567 hydrochloride"}

> <pdid>
PD003265

> <targets>
{"Casein Kinase 1","Casein Kinase"}

> <classes>
{Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{71751553}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 N   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3891   -1.5230    0.0000 S   0  0
  -10.3834   -3.0230    0.0000 O   0  0
   -9.0873   -2.2683    0.0000 O   0  0
  -11.6919   -0.7780    0.0000 C   0  0
  -12.9879   -1.5333    0.0000 C   0  0
  -14.2900   -0.7886    0.0000 C   0  0
  -15.5859   -1.5439    0.0000 Cl  0  0
  -14.2961    0.7114    0.0000 C   0  0
  -13.0001    1.4667    0.0000 C   0  0
  -13.0063    2.9667    0.0000 Cl  0  0
  -11.6980    0.7220    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
30297

> <plate>
HYCPK24644

> <well>
E4

> <supplier_cmpd_name>
BI 01383298

> <ctcr_id>
12292

> <supplier_cmpd_id>
HY-124738

> <smiles>
Fc1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1

> <pd_targets>
{SLC13A5}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC13 family of sodium-dependent sulphate/carboxylate transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC13 family of sodium-dependent sulphate/carboxylate transporters"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Sodium-coupled sulphate","di- and tri-carboxylate t
ransporters"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BI 01383298",2227549-00-8,2227549008,BI01383298,"1-((3,5-Dichlorophenyl)sulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide","1((3,5Dichlorophenyl)sulfonyl)N(4fluorobenzyl)piperidine4carboxamide",S
CHEMBL20258706,GTPL11242,BCP32582,EX-A3452,EXA3452,BS-16543,BS16543,HY-124738,HY124738,CS-0087520,CS0087520,BI-01383298,"BI01383298; BI-01383298","BI01383298; BI01383298",1-(3,1(3,5-Dichl,5Dichl,T5324
}

> <pdid>
PD076119

> <targets>
{SLC13A5,Sodium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{134604213}

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    7.6943   -1.1297    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
30298

> <plate>
HYCPK24639

> <well>
H18

> <supplier_cmpd_name>
ENMD-1068 (hydrochloride)

> <ctcr_id>
15019

> <supplier_cmpd_id>
HY-124748A

> <smiles>
Cl.CC(C)CC(=O)N1CCN(CC1)C(=O)CCCCCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124748A,"ENMD-1068 (hydrochloride)","ENMD-1068 (hydrochloride)"}

> <pdid>
PD157187

> <targets>
{Protease-Activated Receptor (PAR)}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   11.6957   -0.7229    0.0000 C   0  0
   10.3995   -1.4778    0.0000 S   0  0
   10.4056   -2.9778    0.0000 O   0  0
   11.7015   -2.2227    0.0000 O   0  0
    9.0971   -0.7319    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -6.7561   -0.5949    0.0000 C   0  0
   -8.1957   -0.1734    0.0000 F   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    9.0919    0.7681    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
  7 28  2  0
 28 29  1  0
 29 30  2  0
 30  5  1  0
M  END
> <name>
CCI_2022

> <id>
30299

> <plate>
HYCPK24637

> <well>
H15

> <supplier_cmpd_name>
CCR1 antagonist 9

> <ctcr_id>
14695

> <supplier_cmpd_id>
HY-124759

> <smiles>
CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3c4ccc(F)cc4)ccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124759,"CCR1 antagonist 9","CCR1 antagonist 9"}

> <pdid>
PD157188

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    6.4711  -17.7751    0.0000 F   0  0
    7.7697  -17.0244    0.0000 C   0  0
    9.0689  -17.7740    0.0000 F   0  0
    7.7703  -18.5244    0.0000 F   0  0
    7.7698  -15.5235    0.0000 C   0  0
    6.4708  -14.7735    0.0000 C   0  0
    6.4708  -13.2734    0.0000 C   0  0
    5.1726  -12.5203    0.0000 C   0  0
    5.1748  -11.0195    0.0000 O   0  0
    3.8766  -10.2664    0.0000 C   0  0
    2.5762  -11.0140    0.0000 O   0  0
    3.8788   -8.7681    0.0000 N   0  0
    2.6684   -7.8821    0.0000 C   0  0
    3.1369   -6.4572    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.6369   -6.4625    0.0000 C   0  0  2  0  0  0
    5.0954   -7.8907    0.0000 C   0  0
    7.7699  -12.5235    0.0000 C   0  0
    9.0689  -13.2736    0.0000 C   0  0
    9.0688  -14.7736    0.0000 C   0  0
   10.3687  -12.5233    0.0000 C   0  0
   10.3698  -11.0233    0.0000 F   0  0
   11.6675  -13.2738    0.0000 F   0  0
   11.6682  -11.7740    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
 15 29  1  0
 29 14  1  0
 29 30  1  6
 30 12  1  0
  7 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
30300

> <plate>
HYCPK24634

> <well>
A16

> <supplier_cmpd_name>
BI-2545

> <ctcr_id>
14056

> <supplier_cmpd_id>
HY-124772

> <smiles>
FC(F)(F)c1cc(COC(=O)N2C[C@@H]3[C@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)cc(c1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124772,BI-2545,BI-2545}

> <pdid>
PD076592

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 Br  0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.6384    0.8573    0.0000 S   0  0
   -3.7528   -0.1468    0.0000 O   0  0
   -2.3263   -0.6099    0.0000 O   0  0
   -2.9514    2.3251    0.0000 N   0  0
   -4.3176    2.9129    0.0000 C   0  0
   -4.1617    4.4047    0.0000 C   0  0
   -2.6947    4.7176    0.0000 C   0  0
   -1.9439    3.4190    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
M  END
> <name>
CCI_2022

> <id>
30301

> <plate>
HYCPK24636

> <well>
A17

> <supplier_cmpd_name>
Qstatin

> <ctcr_id>
14461

> <supplier_cmpd_id>
HY-124796

> <smiles>
Brc1ccc(s1)S(=O)(=O)n2cccn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124796,Qstatin,Qstatin}

> <pdid>
PD123552

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 B   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8818   -2.5602    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.7996   -1.4883    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.3823   -1.2908    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  2  0
 17  2  1  0
 17  7  1  0
M  END
> <name>
CCI_2022

> <id>
30302

> <plate>
HYCPK24636

> <well>
M9

> <supplier_cmpd_name>
Epetraborole (hydrochloride)

> <ctcr_id>
12098

> <supplier_cmpd_id>
HY-12479A

> <smiles>
OB1O[C@H](CN)c2cccc(OCCCO)c12.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"leucyl-tRNA synthetase inhibitor"}

> <synonyms>
{"Epetraborole hydrochloride","Epetraborole HCl",1234563-16-6,1234563166,"Epetraborole (hydrochloride)",UNII-MM0NZY12FA,UNIIMM0NZY12FA,MM0NZY12FA,"1234563-16-6 (HCl)","1234563166 (HCl)","GSK2251052 hy
drochloride",(S)-3-(aMinoMethyl)-7-(3-hydroxypropoxy)benzo(c)(1,(S)3(aMinoMethyl)7(3hydroxypropoxy)benzo(c)(1,2)oxabo,T4045}

> <pdid>
PD058999

> <targets>
{bacterial leucyl tRNA synthetase,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{52918389}

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -5.2848   -5.3111    0.0000 C   0  0
   -4.1294   -4.3546    0.0000 O   0  0
   -2.7221   -4.8763    0.0000 C   0  0
   -2.4736   -6.3556    0.0000 C   0  0
   -1.0683   -6.8800    0.0000 C   0  0
    0.0885   -5.9252    0.0000 C   0  0
    1.4939   -6.4496    0.0000 Br  0  0
   -0.1600   -4.4459    0.0000 C   0  0
   -1.5653   -3.9214    0.0000 C   0  0
   -1.8110   -2.4408    0.0000 C   0  0
   -0.6522   -1.4871    0.0000 N   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 20 12  1  0
 16 21  1  0
 21 12  1  0
M  END
> <name>
CCI_2022

> <id>
30303

> <plate>
HYCPK24636

> <well>
M22

> <supplier_cmpd_name>
ABMA

> <ctcr_id>
14579

> <supplier_cmpd_id>
HY-124801

> <smiles>
COc1ccc(Br)cc1CNC23CC4CC(CC(C4)C2)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124801,ABMA,ABMA}

> <pdid>
PD157191

> <targets>
{Bacterial,Influenza Virus,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    1.4097  -10.6437    0.0000 C   0  0
    0.9091   -9.2297    0.0000 C   0  0  1  0  0  0
    1.8843   -8.0888    0.0000 N   0  0
    3.3600   -8.3620    0.0000 C   0  0
    3.8606   -9.7760    0.0000 O   0  0
    4.3352   -7.2212    0.0000 C   0  0
    5.8106   -7.4921    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.5666   -8.9565    0.0000 C   0  0
   -1.0697   -7.5433    0.0000 C   0  0
   -2.5450   -7.2722    0.0000 C   0  0
   -3.5174   -8.4144    0.0000 C   0  0
   -4.9927   -8.1434    0.0000 F   0  0
   -3.0144   -9.8276    0.0000 C   0  0
   -1.5391  -10.0986    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
30304

> <plate>
HYCPK24645

> <well>
A21

> <supplier_cmpd_name>
TTP-8307

> <ctcr_id>
15757

> <supplier_cmpd_id>
HY-124806

> <smiles>
C[C@@H](NC(=O)c1cccc(c1)c2cnc([nH]2)c3cc4ccccc4cn3)c5ccc(F)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124806,TTP-8307,TTP-8307}

> <pdid>

> <targets>
{DNA/RNA Synthesis,Enterovirus,HCV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -2.6363  -10.5064    0.0000 C   0  0
   -1.3345   -9.7613    0.0000 C   0  0  2  0  0  0
   -0.0383  -10.5162    0.0000 C   0  0
    1.2636   -9.7711    0.0000 O   0  0
    1.2693   -8.2711    0.0000 C   0  0
   -0.0269   -7.5162    0.0000 C   0  0
   -1.3289   -8.2612    0.0000 N   0  0
   -2.6245   -7.5039    0.0000 C   0  0
   -3.9276   -8.2469    0.0000 C   0  0
   -5.2226   -7.4899    0.0000 C   0  0
   -6.5256   -8.2329    0.0000 O   0  0
   -5.2145   -5.9899    0.0000 N   0  0
   -6.5095   -5.2330    0.0000 C   0  0
   -6.5014   -3.7330    0.0000 C   0  0
   -5.1984   -2.9900    0.0000 C   0  0  2  0  0  0
   -3.9034   -3.7469    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -1.3034   -3.7547    0.0000 C   0  0
   -1.3043   -5.2548    0.0000 C   0  0
   -0.0057   -6.0056    0.0000 N   0  0
    1.2938   -5.2565    0.0000 C   0  0
    1.2948   -3.7565    0.0000 C   0  0
    2.5943   -3.0073    0.0000 Cl  0  0
   -0.0038   -3.0056    0.0000 C   0  0
   -3.9115   -5.2469    0.0000 C   0  0
   -2.6165   -6.0039    0.0000 N   0  0
   -5.1903   -1.4892    0.0000 C   0  0
   -6.4848   -0.7314    0.0000 F   0  0
   -3.8870   -0.7466    0.0000 F   0  0
   -5.1815    0.0108    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 16 25  1  0
 25 12  1  0
 25 26  2  3
 26  8  1  0
 15 27  1  1
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
30305

> <plate>
HYCPK24643

> <well>
A13

> <supplier_cmpd_name>
SAR405

> <ctcr_id>
15504

> <supplier_cmpd_id>
HY-12481

> <smiles>
C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(Cc4cncc(Cl)c4)C3=N2)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12481,SAR405,SAR405}

> <pdid>
PD013365

> <targets>
{PI3K,Autophagy}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5496   -4.4224    0.0000 N   0  3
   -1.7978   -5.7203    0.0000 O   0  0
   -4.0496   -4.4250    0.0000 O   0  5
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 N   0  0
    7.7985    2.9933    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
    9.0982    3.7436    0.0000 C   0  0
   10.3985    2.9957    0.0000 C   0  0
   11.6964    3.7478    0.0000 C   0  0
   11.6940    5.2478    0.0000 C   0  0
   10.3938    5.9957    0.0000 C   0  0
    9.0959    5.2437    0.0000 C   0  0
   12.9910    6.0029    0.0000 O   0  0
   12.9865    7.5037    0.0000 C   0  0
   14.2828    8.2584    0.0000 F   0  0
   11.6850    8.2494    0.0000 F   0  0
   12.9813    9.0037    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  10   1  12  -1
M  END
> <name>
CCI_2022

> <id>
30306

> <plate>
HYCPK24635

> <well>
L12

> <supplier_cmpd_name>
TBA-354

> <ctcr_id>
12099

> <supplier_cmpd_id>
HY-12485

> <smiles>
C1[C@@H](COc2nc(cn12)[N+](=O)[O-])OCc1cnc(cc1)c1ccc(cc1)OC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{BA35,B5935,Q27896161,TBA-354,TBA354,1257426-19-9,1257426199,UNII-911T37M2WY,UNII911T37M2WY,"TBA 354",911T37M2WY,SCHEMBL508426,CHEMBL1630563,EX-A526,EXA526,MFCD28009369,ZINC66252280,AKOS025404945,CS-3
576,CS3576,SB17064,NCGC00390647-01,NCGC0039064701,HY-12485,HY12485,T3642}

> <pdid>
PD056682

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{49836057}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    4.3452   -0.0184    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8817   -2.5602    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7928   -8.3210    0.0000 O   0  0
    2.5405   -9.6223    0.0000 C   0  0
    1.7882  -10.9210    0.0000 C   0  0
    2.4045  -12.2745    0.0000 C   0  0
    1.2863  -13.2743    0.0000 C   0  0
   -0.0101  -12.5198    0.0000 O   0  0
    0.3069  -11.0537    0.0000 N   0  0
    1.4379  -14.7674    0.0000 C   0  0
    2.6673  -15.5959    0.0000 C   0  0
    2.2366  -17.0328    0.0000 C   0  0
    0.7370  -17.0671    0.0000 C   0  0
    0.2409  -15.6515    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  2  0
 10 11  1  0
 11 12  1  0
 12  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
CCI_2022

> <id>
30307

> <plate>
HYCPK24638

> <well>
H13

> <supplier_cmpd_name>
STD1T

> <ctcr_id>
14851

> <supplier_cmpd_id>
HY-124855

> <smiles>
NC(=O)c1c2CCCCc2sc1NC(=O)COCc3cc(on3)c4cccs4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124855,STD1T,STD1T}

> <pdid>
PD157193

> <targets>
{Deubiquitinase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9940    0.0000 C   0  0
   -5.2056    4.4940    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 Cl  0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
30308

> <plate>
HYCPK24645

> <well>
A22

> <supplier_cmpd_name>
SC99

> <ctcr_id>
15758

> <supplier_cmpd_id>
HY-124858

> <smiles>
Fc1ccc(N\N=C(/C#N)\C(=O)c2ccc(Cl)cc2)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124858,SC99,SC99}

> <pdid>
PD157194

> <targets>
{Apoptosis,JAK,STAT}

> <classes>
{Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
30309

> <plate>
HYCPK24639

> <well>
J4

> <supplier_cmpd_name>
D3-²Arr

> <ctcr_id>
15041

> <supplier_cmpd_id>
HY-124867

> <smiles>
CC(Nc1nc(nc2ccccc12)N3CCNCC3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124867,D3-²Arr,D3-²Arr}

> <pdid>
PD123718

> <targets>
{TSH Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 O   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 O   0  0
   -3.8964    0.7545    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 C   0  0
   -2.5533    4.4223    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  3
 12 11  1  1
 12  8  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18  6  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
M  END
> <name>
CCI_2022

> <id>
30310

> <plate>
HYCPK24640

> <well>
K6

> <supplier_cmpd_name>
(6R)-FR054

> <ctcr_id>
15213

> <supplier_cmpd_id>
HY-124909

> <smiles>
CC(=O)OC[C@H]1O[C@@H]2OC(=N[C@@H]2[C@@H](OC(=O)C)[C@H]1OC(=O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124909,(6R)-FR054,(6R)-FR054}

> <pdid>
PD157195

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   15.6663    3.9125    0.0000 C   0  0
   15.3585    2.4444    0.0000 N   0  0
   16.3586    1.3265    0.0000 C   0  0
   15.6045    0.0299    0.0000 C   0  0
   14.1383    0.3464    0.0000 N   0  0
   14.0051    1.8277    0.0000 C   0  0
   12.7066    2.5801    0.0000 C   0  0
   12.7090    4.0801    0.0000 C   0  0
   11.4111    4.8322    0.0000 C   0  0
   10.1108    4.0843    0.0000 N   0  0
   10.1085    2.5842    0.0000 C   0  0
   11.4064    1.8322    0.0000 C   0  0
    8.8111    4.8347    0.0000 C   0  0
    8.8111    6.3347    0.0000 N   0  0
    7.5120    7.0847    0.0000 C   0  0
    6.2130    6.3347    0.0000 N   0  0
    6.2130    4.8347    0.0000 C   0  0
    7.5121    4.0847    0.0000 C   0  0
    7.2006    2.6182    0.0000 C   0  0
    5.7088    2.4614    0.0000 N   0  0
    5.0987    3.8317    0.0000 N   0  0
   16.2106   -1.3431    0.0000 C   0  0
   17.6807   -1.6146    0.0000 C   0  0
   18.1815   -3.0285    0.0000 C   0  0
   17.2074   -4.1692    0.0000 C   0  0
   15.7325   -3.8959    0.0000 C   0  0
   15.2317   -2.4819    0.0000 C   0  0
   17.7082   -5.5831    0.0000 F   0  0
   19.6572   -3.3019    0.0000 C   0  0
   20.6321   -2.1619    0.0000 F   0  0
   20.1576   -4.7160    0.0000 F   0  0
   21.1320   -3.5759    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
 15 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 35 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
M  END
> <name>
CCI_2022

> <id>
30311

> <plate>
HYCPK24644

> <well>
L5

> <supplier_cmpd_name>
LY-2584702 (tosylate salt)

> <ctcr_id>
12793

> <supplier_cmpd_id>
HY-12493A

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.Cn1cc(nc1C1CCN(CC1)c1ncnc2c1cn[nH]2)c1cc(c(cc1)F)C(F)(F)F

> <pd_targets>
{RPS6KB1,RPS6KA1,RPS6KA2,RPS6KA3,RPS6KA4,RPS6KA5,RPS6KA6,RPS6KB2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase p70 subfamily","AGC protein kinase MSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","p70 subfamily"}

> <pathway_reactome>
{"Signal Transduction","MTOR signalling","mTORC1-mediated signalling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1082949-68-5,1082949685,"LY2584702 tosylate","LY-2584702 tosylate salt","LY2584702 tosylate salt","LY-2584702 (tosylate salt)","LY2584702 (tosylate salt)","1082949-68-5 (tosylate)","1082949685 (tosyl
ate)",LYS6K2,LY2584702.TsOH,"LY 2584702 tosylate","LY-2584702 Tosylate","LY2584702 Tosylate","LY-2584702 free base","LY2584702 free base",SCH,T1746}

> <pdid>
PD038909

> <targets>
{"S6 Kinase","p70 S6K","Ribosomal S6 Kinase (RSK)"}

> <classes>
{PI3K/Akt/mTOR signaling,MAPK/ERK Pathway}

> <pubchem_cids>
{46205871}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 O   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -9.0866    8.2610    0.0000 Cl  0  0
   -7.7876    6.0110    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 Cl  0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  7 20  1  0
 20 21  1  0
 21  4  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
CCI_2022

> <id>
30312

> <plate>
HYCPK24638

> <well>
H9

> <supplier_cmpd_name>
ISRIB (trans-isomer)

> <ctcr_id>
12516

> <supplier_cmpd_id>
HY-12495

> <smiles>
O=C(N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CC1)COc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{EIF2A,EIF2AK3}

> <broad_moa>
{"eukaryotic translation initiation factor inhibitor","PERK inhibitor"}

> <synonyms>
{"SRIB (TRANS-ISOMER","SRIB (TRANSISOMER",ISRIB,trans-ISRIB,transISRIB,1597403-47-8,1597403478,"ISRIB (trans-isomer)","ISRIB (transisomer)",548470-11-7,548470117,"N,N'-(cis-Cyclohexane-1,4-diyl)bis(2-
(4-chlorophenoxy)acetamide)","N,N'(cisCyclohexane1,4diyl)bis(2(4chlorophenoxy)acetamide)",1597403-48-9,1597403489,"N,N'-((1r,4r)-cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)","N,N'((1r,4r)cy
clohexane1,4diyl)bis(2(4chlorophenoxy)acetamide)",N,N'-trans-1,N'trans1,4}

> <pdid>
PD012842

> <targets>
{PERK,Apoptosis,Autophagy}

> <classes>
{MAPK,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{1011240}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 Cl  0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
30313

> <plate>
HYCPK24643

> <well>
I20

> <supplier_cmpd_name>
NDMC101

> <ctcr_id>
15556

> <supplier_cmpd_id>
HY-124958

> <smiles>
Oc1ccccc1C(=O)Nc2ccc(Cl)cc2F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124958,NDMC101,NDMC101}

> <pdid>
PD039620

> <targets>
{Dipeptidyl Peptidase,NF-ºB}

> <classes>
{Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.2966   -4.8284    0.0000 N   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 S   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5852    0.0000 N   0  0
    5.6819    1.0557    0.0000 N   0  0
    5.9880    2.5249    0.0000 C   0  0
    7.4118    2.9972    0.0000 C   0  0
    7.7147    4.4663    0.0000 C   0  0
    6.5939    5.4632    0.0000 C   0  0
    5.1701    4.9910    0.0000 C   0  0
    4.0493    5.9879    0.0000 Cl  0  0
    4.8672    3.5219    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
 16 26  2  0
 26  4  1  0
 26 27  1  0
M  CHG  2  13   1  15  -1
M  END
> <name>
CCI_2022

> <id>
30314

> <plate>
HYCPK24639

> <well>
C18

> <supplier_cmpd_name>
Hck-IN-1

> <ctcr_id>
14965

> <supplier_cmpd_id>
HY-125028

> <smiles>
NC(=S)n1nc(c2ccc(cc2)[N+](=O)[O-])c(\N=N\c3cccc(Cl)c3)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125028,Hck-IN-1,Hck-IN-1}

> <pdid>
PD157200

> <targets>
{HIV,Src}

> <classes>
{Anti-infection,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.9046   -2.9463    0.0000 C   0  0
   -3.6237   -4.2627    0.0000 C   0  0
   -2.8432   -5.5436    0.0000 C   0  0
   -3.5623   -6.8600    0.0000 N   0  0
   -1.3436   -5.5082    0.0000 C   0  0
   -0.6245   -4.1918    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3277   -4.5763    0.0000 O   0  0
    2.3908   -5.7477    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 11 19  1  0
 19  5  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
30315

> <plate>
HYCPK24641

> <well>
O12

> <supplier_cmpd_name>
CFM-2

> <ctcr_id>
15345

> <supplier_cmpd_id>
HY-12503

> <smiles>
COc1cc2CC(=O)NN=C(c3ccc(N)cc3)c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12503,CFM-2,CFM-2}

> <pdid>
PD012840

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
   -1.3109   -5.2364    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.5205    6.1100    0.0000 C   0  0
    2.0570    7.5366    0.0000 C   0  0
    0.5570    7.5366    0.0000 C   0  0
    0.0934    6.1100    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25  9  1  0
  7 26  2  0
 26  3  1  0
M  END
> <name>
CCI_2022

> <id>
30316

> <plate>
HYCPK24642

> <well>
H7

> <supplier_cmpd_name>
LCH-7749944

> <ctcr_id>
15423

> <supplier_cmpd_id>
HY-125035

> <smiles>
COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GNF-PF-2356,HY-125035,LCH-7749944,LCH-7749944}

> <pdid>
PD127522

> <targets>
{Apoptosis,PAK}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 28  0  0  0  0            999 V2000
   29.5989   -1.1250    0.0000 Cl  0  0
   27.0989   -1.1250    0.0000 Cl  0  0
   24.5989   -1.1250    0.0000 Cl  0  0
   22.0981   -0.7142    0.0000 N   0  0
   20.8002   -1.4660    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   16.8989   -0.7228    0.0000 N   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
30317

> <plate>
HYCPK24641

> <well>
E22

> <supplier_cmpd_name>
Naspm (trihydrochloride)

> <ctcr_id>
15291

> <supplier_cmpd_id>
HY-12506A

> <smiles>
Cl.Cl.Cl.NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1-Naphthylacetyl spermine trihydrochloride",HY-12506A,"Naspm (trihydrochloride)","Naspm (trihydrochloride)"}

> <pdid>
PD012838

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    4.0613   -7.0156    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0  2  0  0  0
    4.0559   -4.4171    0.0000 N   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 F   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 F   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1435   -4.2414    0.0000 C   0  0
   -1.9418   -5.7278    0.0000 C   0  0
   -0.4555   -5.5261    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0625   -7.0106    0.0000 O   0  0
    7.0575   -4.4128    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
 10 21  1  0
 21 22  2  0
 22  7  1  0
 22 23  1  0
 23  5  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
30318

> <plate>
HYCPK24644

> <well>
E16

> <supplier_cmpd_name>
DSP-2230

> <ctcr_id>
15654

> <supplier_cmpd_id>
HY-125079

> <smiles>
C[C@H](NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C4CCC4)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125079,DSP-2230,DSP-2230}

> <pdid>
PD125982

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    5.1065    0.0000    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
    1.2949    8.2554    0.0000 C   0  0
    2.5956    7.5083    0.0000 O   0  0
    1.2921    9.7554    0.0000 C   0  0
    2.5924    9.0081    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 N   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0  2  0  0  0
    5.6608    1.8315    0.0000 C   0  0
    5.1253    4.3743    0.0000 O   0  0
    6.5929    4.6844    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
  5 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
  3 30  1  0
M  END
> <name>
CCI_2022

> <id>
30319

> <plate>
HYCPK24643

> <well>
D4

> <supplier_cmpd_name>
Samotolisib

> <ctcr_id>
11650

> <supplier_cmpd_id>
HY-12513

> <smiles>
O=c1n(c2c(c3cc(c4cc(C(O)(C)C)cnc4)ccc3nc2)n1C[C@H](C)OC)C

> <pd_targets>
{MTOR,PIK3CB,PIK3CD,PIK3CA,PIK3CG,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,Metabolism,"RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune sys
tem","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Generic Transcription Pathway","Signaling by Insulin receptor","Signaling by Interleukin
s","Signaling by FGFR in disease","Phospholipid metabolism","Transcriptional Regulation by TP53","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by 
FGFR1 in disease","PI Metabolism","Regulation of TP53 Activity","IRS-mediated signalling","Interleukin receptor SHC signaling","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membr
ane","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{Samotolisib,LY3023414,1386874-06-1,1386874061,LY-3023414,GTPL8918,UNII-C88817F47Y,UNIIC88817F47Y,"Samotolisib (USAN)",C88817F47Y,"LY 3023414","example 1 (US8440829)",CHEMBL4297181,SCHEMBL10321700,BCP
16703,EX-A2728,EXA2728,NSC789968,NSC800994,s8322,"WHO 10889",ZINC143116580,CCG-2,CCG2,T6883}

> <pdid>
PD050494

> <targets>
{mTOR,PI3K,DNA-PK,"mTOR kinase","class I PI3K isoforms",Autophagy}

> <classes>
{DNA Damage/DNA Repair,PI3K/Akt/mTOR signaling,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{57519748}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    6.4990   -5.2473    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4947   -0.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2871   -5.2364    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 20  1  0
 29 30  1  1
 18 31  1  0
 31 32  2  0
 32 14  1  0
 32 33  1  0
 33 10  1  0
M  END
> <name>
CCI_2022

> <id>
30320

> <plate>
HYCPK24646

> <well>
F19

> <supplier_cmpd_name>
Hesperetin 7-O-glucoside

> <ctcr_id>
15912

> <supplier_cmpd_id>
HY-125130

> <smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125130,"Hesperetin 7-O-glucoside","Hesperetin 7-O-glucoside"}

> <pdid>
PD150949

> <targets>
{Bacterial,HMG-CoA Reductase (HMGCR)}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    4.2010   -3.2956    0.0000 S   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
30321

> <plate>
HYCPK24643

> <well>
N12

> <supplier_cmpd_name>
Oltipraz

> <ctcr_id>
11562

> <supplier_cmpd_id>
HY-12519

> <smiles>
Cc1c(ssc1=S)c1nccnc1

> <pd_targets>
{REP,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Transferase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Cytochrome P450","Viral protein targets","CYP1 family","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","SARS-CoV Infections","Phase I - Functionalization of compounds","SARS-CoV-2 Infection","Cytochrome P450 - arranged by substrate type",
"SARS-CoV-2 Genome Replication and Transcription",Xenobiotics,"Replication of the SARS-CoV-2 genome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ANG}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{64224-21-1,64224211,"4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione","4methyl5(pyrazin2yl)3H1,2dithiole3thione","RP 35972",Oltiprazum,"CCRIS 4048","NSC 347901","4-Methyl-5-pyrazinyl-3H-1,2-dithio
le-3-thione","4Methyl5pyrazinyl3H1,2dithiole3thione","RP-35,972","RP35,972","BRN 0978110",UNII-6N510JUL1Y,UNII6N510JUL1Y,3H-1,3H1,2-DITHIOLE-3-THIONE,2DITHIOLE3THIONE,4-METHYL,4METHYL,T0153,Oltipraz}

> <pdid>
PD001692

> <targets>
{Reverse Transcriptase,HIF/HIF Prolyl-Hydroxylase,HIV,Keap1-Nrf2}

> <classes>
{Microbiology&Virology,Anti-infection,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{47318}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1954   -3.0153    0.0000 C   0  0
   -5.2033   -1.5153    0.0000 O   0  0
   -6.4915   -3.7721    0.0000 C   0  0
   -7.7947   -3.0293    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  9 21  2  0
 21  5  1  0
M  END
> <name>
CCI_2022

> <id>
30322

> <plate>
HYCPK24645

> <well>
H8

> <supplier_cmpd_name>
TED-347

> <ctcr_id>
15813

> <supplier_cmpd_id>
HY-125269

> <smiles>
FC(F)(F)c1cccc(Nc2ccccc2C(=O)CCl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125269,TED-347,TED-347}

> <pdid>
PD132028

> <targets>
{YAP}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.3874   -4.6783    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    2.5081   -3.4633    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    1.2830   -6.2026    0.0000 N   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    0.0581   -8.9430    0.0000 O   0  0
    2.4298  -10.0049    0.0000 N   0  0
    3.9170   -9.9872    0.0000 C   0  0
    4.3805  -11.4138    0.0000 C   0  0  1  0  0  0
    5.8071  -11.8774    0.0000 F   0  0
    3.1669  -12.2954    0.0000 C   0  0
    1.9534  -11.4137    0.0000 C   0  0  1  0  0  0
    0.5251  -11.8657    0.0000 C   0  0
   -0.9051  -12.3182    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 22 23  3  0
M  END
> <name>
CCI_2022

> <id>
30323

> <plate>
HYCPK24634

> <well>
P4

> <supplier_cmpd_name>
DBPR108

> <ctcr_id>
14257

> <supplier_cmpd_id>
HY-12528

> <smiles>
CC(C)(CC(=O)N1CCCC1)NCC(=O)N2C[C@@H](F)C[C@H]2C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12528,DBPR108,DBPR108}

> <pdid>
PD063022

> <targets>
{Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   16.0552   -4.3714    0.0000 C   0  0
   15.3025   -3.0739    0.0000 O   0  0
   13.8017   -3.0761    0.0000 C   0  0
   13.0471   -1.7797    0.0000 C   0  0
   11.5471   -1.7850    0.0000 C   0  0
   10.8016   -3.0866    0.0000 C   0  0
    9.3008   -3.0949    0.0000 C   0  0
    8.5568   -4.3983    0.0000 C   0  0
    7.0560   -4.4066    0.0000 N   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 F   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   11.5562   -4.3830    0.0000 C   0  0
   13.0562   -4.3778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
M  END
> <name>
CCI_2022

> <id>
30324

> <plate>
HYCPK24637

> <well>
H21

> <supplier_cmpd_name>
Astemizole

> <ctcr_id>
6533

> <supplier_cmpd_id>
HY-12532

> <smiles>
COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1

> <pd_targets>
{KCNH1,KCNH2,CYP3A4,MAPT,RORC,KMT2A,MEN1,HTR1B,HRH1,CYP2C19,HLA-A,GSC2,EED,TMEM97,SIGMAR1,CYP1A2,ADRA1A,LMNA,FFP,HTT,TP53,CYP2D6,ADRA1B,ABCB1,GAA,REP,SSTR5,DRD2,DRD4,CHRM1,CHRM4,OPRD1,OPRM1,ERBB2,HTR2
C,SLC6A4,TACR1,ADORA3,ADRB3,MC3R,MC5R,CHRM3,OPRK1,EGFR,HTR1A,HTR2B,TACR2,ADRA1D,ADRA2A,DRD3,ABCB1A,ADRA2B,SLC6A2,HRH2,CHRM2,CHRM5,FYN,ABCB11,ADRB1,SLC6A3,MC4R,HTR2A,HTR6,GLRA1,ABCB1B,ADRA2C,SLC47A1,LC
K,HRH4,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Transcription factor","Epigenetic regulator","Membrane receptor","Surface antigen","Unclassified protein","Other nuclear protein",Transporter,"Voltage-
gated ion channel","Cytochrome P450","Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Primary active transporter",Hydrolase,Kinase,"Electrochemical transporter","Ligand-gat
ed ion channel","Potassium channels","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450
 family 1","ATP-binding cassette","Peptide receptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Glycine receptor","Voltage-gated calcium channel","Voltage-gated potassium c
hannel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","ABCB subfam
ily","Short peptide receptor (family A GPCR)","TK protein kinase group","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","SLC47 family of multidrug and toxin extr
usion transporters","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Serotonin receptor","Histamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1","Adrenergic rec
eptor","Cytochrome P450 2D6","Somatostatin receptor","Dopamine receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase EGFR family","Neurokinin receptor","Adenosine receptor","Me
lanocortin receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Other protein targets",Transporters,"Voltage-gated ion channels","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","Ceramide turnover","Sig
ma receptors","ATP-binding cassette transporter family","3.2.1.- Glycosidases","Anti-infective targets","Catalytic receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Potassiu
m channels","CYP3 family","1F. Retinoic acid-related orphans","5-Hydroxytryptamine receptors","Histamine receptors","CYP2 family: drug metabolising subset","Neutral sphingomyelinase coupling factors",
"CYP1 family",Adrenoceptors,"ABCB subfamily","Viral protein targets","Somatostatin receptors","Dopamine receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","Receptor kinases","SLC6 ne
urotransmitter transporter family","Tachykinin receptors","Adenosine receptors","Melanocortin receptors","Glycine receptors","SLC47 family of multidrug and toxin extrusion transporters","Voltage-gated
 potassium channels","Coronavirus (CoV) proteins","TK: Tyrosine kinase","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction",Metabolism,"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,"Cell Cycle","Developmental Biology","Transport of small molecules","
Potassium Channels","Cardiac conduction","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","Biological oxidations","Adaptive Immune S
ystem","Intracellular signaling by second messengers","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Abacavir transport and metabolism","Diseases of metabolism","Nervous system development","D
isorders of transmembrane transporters","SLC-mediated transmembrane transport","Voltage gated Potassium channels","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (
SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","GPCR ligand binding","Phase I - Functionalization of compounds","Class I MHC mediated antigen 
processing & presentation","PIP3 activates AKT signaling","SARS-CoV Infections","M Phase","G1/S DNA Damage Checkpoints","Abacavir transmembrane transport","Diseases of carbohydrate metabolism","GPCR d
ownstream signalling","Axon guidance","Neurotransmitter clearance","Leishmania infection","SLC transporter disorders","HIV Infection","Metabolism of steroids","Transport of bile salts and organic acid
s","metal ions and amine compounds","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors
)","Cytochrome P450 - arranged by substrate type","Antigen processing-Cross presentation","PTEN Regulation","Potential therapeutics for SARS","Mitotic Metaphase and Anaphase","Transcriptional Regulati
on by MECP2","p53-Dependent G1/S DNA damage checkpoint","Glycogen storage diseases","SARS-CoV-1 Infection","G alpha (i) signalling events","Semaphorin interactions","Serotonin clearance from the synap
tic cleft","Leishmania parasite growth and survival","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Host Interactions of HIV factors","Bile acid and bile salt 
metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Am
ine ligand-binding receptors",Xenobiotics,"Endosomal/Vacuolar pathway","Regulation of PTEN gene transcription","Mitotic Anaphase","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Da
mage Response","Glycogen storage disease type II (GAA)","SARS-CoV-1 Genome Replication and Transcription","Peptide ligand-binding receptors","Opioid Signalling","Sema4D in semaphorin signaling","Nucle
otide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","MECP2 regulates neuronal receptors and channels","Gastrin-CREB signalling pathway via PKC and M
APK","The role of Nef in HIV-1 replication and disease pathogenesis","Synthesis of bile acids and bile salts","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Serotonin r
eceptors","Histamine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Stabilization of p53","Replicati
on of the SARS-CoV-1 genome","Dopamine receptors","Muscarinic acetylcholine receptors","G-protein activation","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachyk
inins","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","EGFR Transactivation by Gastrin","Nef and signal transduction","Synthesis of bile acids and bile salts via 7a
lpha-hydroxycholesterol","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 u
biquitin ligase COP1","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{HRH1,KCNH1,KCNH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{astemizole,68844-77-9,68844779,Hismanal,Histaminos,Paralergin,Laridal,Retolen,Astemison,Histamen,Kelp,Astemizol,Astemizolum,Alermizol,"R 42512",GNF-PF-2461,GNFPF2461,UNII-7HU6337315,UNII7HU6337315,As
temisan,MLS000028667,CHEBI:2896,CHEMBL296419,Hestazol,Histazol,Metodih,Wareezol,T1278,2300094,Prestw-136,Astemizole,ASTEMIZOLE}

> <pdid>
PD009877

> <targets>
{Histamine Receptor,Potassium Channel}

> <classes>
{H1 antihistamine (nonsedating),GPCR/G Protein,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{2247}

$$$$
CCI_2022
  SciTegic11012413012D

 50 53  0  0  1  0            999 V2000
   -7.4552   -3.5838    0.0000 C   0  0
   -6.0104   -3.9870    0.0000 O   0  0
   -4.9400   -2.9400    0.0000 C   0  0  1  0  0  0
   -3.3500   -3.2400    0.0000 C   0  0
   -3.1000   -4.8300    0.0000 C   0  0
   -1.5200   -5.1200    0.0000 O   0  0
   -0.7000   -3.7400    0.0000 C   0  0  1  0  0  0
   -2.1973   -3.6507    0.0000 C   0  0
   -1.3600   -2.2500    0.0000 O   0  0
   -0.1600   -1.1700    0.0000 C   0  0
   -0.1600    0.4200    0.0000 C   0  0
   -1.0286    0.9155    0.0000 C   0  0
    1.2100    1.2300    0.0000 C   0  0
    1.2029    2.7300    0.0000 O   0  0
    2.6100    0.4200    0.0000 C   0  0
    4.0000    1.2300    0.0000 C   0  0
    3.9954    2.7300    0.0000 O   0  0
    5.4100    0.4200    0.0000 C   0  0
    5.4100   -1.1700    0.0000 C   0  0
    4.0000   -1.9800    0.0000 C   0  0
    3.9954   -3.4800    0.0000 O   0  0
    2.6100   -1.1700    0.0000 C   0  0
    1.2100   -1.9800    0.0000 C   0  0
    0.8800   -3.5500    0.0000 C   0  0
    1.8933   -4.6560    0.0000 O   0  0
    6.8200    1.2300    0.0000 N   0  0
    6.4200    3.1700    0.0000 C   0  0
    7.6031    4.0921    0.0000 O   0  0
    5.2400    3.7400    0.0000 C   0  0
    3.6200    3.7900    0.0000 C   0  0
    2.4278    4.9257    0.0000 C   0  0
    1.1200    3.8200    0.0000 C   0  0
   -0.2200    3.0400    0.0000 C   0  0  2  0  0  0
   -0.3675    1.5473    0.0000 C   0  0
   -1.4300    4.1100    0.0000 C   0  0  2  0  0  0
   -1.2537    5.5996    0.0000 O   0  0
   -2.8600    3.3500    0.0000 C   0  0  1  0  0  0
   -4.2023    4.0195    0.0000 C   0  0
   -2.6100    1.7700    0.0000 C   0  0  1  0  0  0
   -1.7116    1.3309    0.0000 O   0  0
   -4.0400    0.9800    0.0000 C   0  0  1  0  0  0
   -5.3935    1.6266    0.0000 C   0  0
   -3.7700   -0.5500    0.0000 C   0  0  2  0  0  0
   -2.4087   -1.1738    0.0000 O   0  0
   -2.2675   -2.6680    0.0000 C   0  0
   -1.3585   -3.0848    0.0000 O   0  0
   -3.0828   -3.2470    0.0000 C   0  0
   -5.2000   -1.3500    0.0000 C   0  0  2  0  0  0
   -6.5511   -0.6985    0.0000 C   0  0
    5.5972    5.1969    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 15  1  0
 22 23  2  0
 23 10  1  0
 23 24  1  0
 24  7  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  6
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48  3  1  0
 48 49  1  1
 29 50  1  0
M  END
> <name>
CCI_2022

> <id>
30325

> <plate>
HYCPK24643

> <well>
I12

> <supplier_cmpd_name>
Rifamycin S

> <ctcr_id>
15552

> <supplier_cmpd_id>
HY-125365

> <smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125365,"Rifamycin S","Rifamycin S"}

> <pdid>
PD117967

> <targets>
{Antibiotic,Bacterial,Reactive Oxygen Species}

> <classes>
{Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1984   -1.4978    0.0000 C   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -6.4945    0.7545    0.0000 O   0  0
   -7.7984   -1.4933    0.0000 N   0  0
   -7.8010   -2.9933    0.0000 C   0  0
   -9.0971   -0.7410    0.0000 C   0  0
  -10.3988   -1.4865    0.0000 C   0  0
  -11.6952   -0.7320    0.0000 C   0  0
  -11.6900    0.7680    0.0000 C   0  0
  -12.8009    1.7748    0.0000 N   0  0
  -12.1860    3.1430    0.0000 C   0  0
  -12.9315    4.4447    0.0000 C   0  0
  -10.6948    2.9811    0.0000 O   0  0
  -10.3884    1.5135    0.0000 C   0  0
   -9.0920    0.7591    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -5.2010    5.9967    0.0000 F   0  0
   -3.8983    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 16  1  0
 10 26  1  0
 26 27  2  0
 26 28  1  0
 28  7  1  0
 28 29  2  0
 29  4  1  0
  8 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 30  1  0
M  END
> <name>
CCI_2022

> <id>
30326

> <plate>
HYCPK24644

> <well>
C10

> <supplier_cmpd_name>
CFTR corrector 2

> <ctcr_id>
13549

> <supplier_cmpd_id>
HY-125381

> <smiles>
CCOc1ccc2c(nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1)-c1cccc(F)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CFTR corrector 2",FDL169,1628416-28-3,1628416283,SCHEMBL16048480,FDL-169,BDBM160525,"FDL-169;FDL 169","FDL169;FDL 169",BCP30546,EX-A3163,EXA3163,s8795,ZB1606,SB18874,HY-125381,HY125381,CS-0091038,CS
0091038,"US9682969, 17","US9682969, 22",T5312}

> <pdid>
PD117567

> <targets>
{CFTR,Autophagy}

> <classes>
{Membrane transporter/Ion channel,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{86298861}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    6.3982    3.5181    0.0000 *   0  0
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -6.3142    4.8094    0.0000 N   0  0
   -6.9296    6.1782    0.0000 N   0  0
   -6.1728    7.4585    0.0000 C   0  0
   -7.1783    8.5716    0.0000 C   0  0
   -6.8688   10.0393    0.0000 O   0  0
   -8.5476    7.9593    0.0000 N   0  0
   -9.8479    8.7072    0.0000 Na  0  0
   -8.3884    6.4677    0.0000 C   0  0
   -9.4955    5.4557    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 16  1  0
 22 23  2  0
 13 24  2  0
 24 25  1  0
 25 11  2  0
M  CHG  2   2  -1   3   1
A    1
3.5H2O
M  END
> <name>
CCI_2022

> <id>
30327

> <plate>
HYCPK24641

> <well>
E16

> <supplier_cmpd_name>
Dantrolene (sodium hemiheptahydrate)

> <ctcr_id>
15289

> <supplier_cmpd_id>
HY-12542A

> <smiles>
['3.5H2O'].[O-][N+](=O)c1ccc(cc1)c2oc(\C=N\N3CC(=O)N([Na])C3=O)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dantrolene sodium hydrate",HY-12542A,"Dantrolene (sodium hemiheptahydrate)","Dantrolene (sodium hemiheptahydrate)"}

> <pdid>

> <targets>
{Autophagy,Calcium Channel}

> <classes>
{Autophagy,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    0.4745   -8.6790    0.0000 C   0  0
   -0.8994   -8.0768    0.0000 C   0  0
   -2.1985   -8.8266    0.0000 O   0  0
   -3.3131   -7.8227    0.0000 C   0  0
   -2.7027   -6.4525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    7.8830   -5.9155    0.0000 C   0  0
    9.3514   -5.6093    0.0000 F   0  0
    7.4144   -7.3404    0.0000 F   0  0
    8.8825   -7.0339    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 10  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
30328

> <plate>
HYCPK24635

> <well>
H19

> <supplier_cmpd_name>
NP-G2-044

> <ctcr_id>
14345

> <supplier_cmpd_id>
HY-125506

> <smiles>
Cc1occc1C(=O)Nc2nn(Cc3ccc(cc3)C(F)(F)F)c4ccccc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125506,NP-G2-044,NP-G2-044}

> <pdid>
PD122076

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0920    0.7411    0.0000 N   0  0
   -9.0875   -0.7597    0.0000 C   0  0
   -7.7860   -1.5054    0.0000 O   0  0
  -10.3845   -1.5148    0.0000 N   0  0
  -10.3800   -3.0157    0.0000 C   0  0
  -11.6770   -3.7708    0.0000 C   0  0
  -11.6725   -5.2716    0.0000 C   0  0
  -12.9687   -6.0264    0.0000 C   0  0
  -11.6672   -6.7716    0.0000 C   0  0
  -10.3709   -6.0173    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -9.0976    3.7442    0.0000 F   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 16 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 14  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
30329

> <plate>
HYCPK24644

> <well>
L11

> <supplier_cmpd_name>
LY3009120

> <ctcr_id>
12481

> <supplier_cmpd_id>
HY-12558

> <smiles>
CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C

> <pd_targets>
{RAF1,KDR,BRAF,ARAF,MAP3K1,MAP4K5,ABL1,MAP2K5,MAPK11,MAPK12,MAPK13,MAPK14,FYN,CSK,IRAK1,KRAS,EPHA2,MAPK10,MAPK8,MAPK9,EIF2AK4,SRC,MAP3K20,EPHB4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","Other protein kinase group","TKL pro
tein kinase RAF family","Tyrosine protein kinase VEGFR family","STE protein kinase STE11 family","STE protein kinase STE20 family","Tyrosine protein kinase Abl family","STE protein kinase STE7 family"
,"CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","Tyrosine protein kinase Csk family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Other protein kinase
 PEK family","TKL protein kinase MLK family","STE protein kinase KHS subfamily","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase JNK subfamily","Other protein ki
nase GCN2 subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","3.6.5.2 Small monomeric GTPases","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","RAS subfamily
","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE11 family","STE20 family","STE7 family","Other protein kinases","RAF family","Receptor tyrosine kinases (RTKs)","KHS subfamily","Non-receptor ty
rosine kinases (nRTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","PEK family","Mixed Lineage Kinase (MLK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fami
ly","Abl family","Src family","Csk family","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Neuronal System","Developmental Biology","Cellular responses to external stimuli","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinas
es","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Infectious disease","Transmission across Chemical Synapses","Nervous system development",
"Cellular responses to stress","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by NTRKs","Oncogenic MAPK signaling","Toll-like Receptor Cascades","Leishmania infection","HIV Infection","Neurotr
ansmitter receptors and postsynaptic signal transmission","Axon guidance","Response of EIF2AK4 (GCN2) to amino acid deficiency","RAF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Signaling by NTRK1 (TRK
A)","Signaling by RAS mutants","Toll Like Receptor 2 (TLR2) Cascade","Parasite infection","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and pos
tsynaptic events","EPH-Ephrin signaling","Negative regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Signalling to ERKs","Signaling downstream of RAS mutants","Toll Like Receptor TLR6:
TLR2 Cascade","Leishmania phagocytosis","Signalling to ERK5","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation
 events","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","MyD88:MAL(TIRAP) cascade initiated on 
plasma membrane","FCGR3A-mediated phagocytosis","Nef and signal transduction","MAP kinase activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signalling to 
RAS","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation","Ras activation upon Ca2+ influx through NMDA receptor","p38MAPK events"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{LY3009120,1454682-72-4,1454682724,LY-3009120,DP-4978,DP4978,UNII-1GDT36RARO,UNII1GDT36RARO,"LY 3009120",1GDT36RARO,"DP 4978",CHEMBL3577124,GTPL8943,SCHEMBL15241297,CHEBI:167662,BCP23869,EX-A1638,EXA1
638,BDBM50096279,NSC781761,NSC801010,s7842,ZINC205861291,CCG-268937,CCG268937,NSC-781761,N,T6882}

> <pdid>
PD012833

> <targets>
{B-Raf (WT),B-Raf (V600E),C-Raf,Autophagy,Raf}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{71721540}

$$$$
CCI_2022
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
   21.7928   -0.7520    0.0000 Cr  0  1
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   11.5949   -0.7553    0.0000 O   0  5
   10.2945   -1.5031    0.0000 C   0  0
   10.2924   -3.0031    0.0000 O   0  0
    8.9963   -0.7500    0.0000 C   0  0
    8.9963    0.7500    0.0000 C   0  0
    7.6973    1.5000    0.0000 C   0  0
    6.3982    0.7500    0.0000 C   0  0
    6.3983   -0.7500    0.0000 C   0  0
    7.6973   -1.5000    0.0000 N   0  0
   19.2922   -0.7553    0.0000 O   0  5
   17.9918   -1.5031    0.0000 C   0  0
   17.9897   -3.0031    0.0000 O   0  0
   16.6936   -0.7500    0.0000 C   0  0
   16.6936    0.7500    0.0000 C   0  0
   15.3946    1.5000    0.0000 C   0  0
   14.0955    0.7500    0.0000 C   0  0
   14.0955   -0.7500    0.0000 C   0  0
   15.3946   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  4   1   3   2  -1  11  -1  20  -1
M  END
> <name>
CCI_2022

> <id>
30330

> <plate>
HYCPK24635

> <well>
L13

> <supplier_cmpd_name>
Chromium picolinate

> <ctcr_id>
11296

> <supplier_cmpd_id>
HY-125588

> <smiles>
[Cr+3].[O-]C(=O)c1ccccn1.[O-]C(=O)c1ccccn1.[O-]C(=O)c1ccccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chromium picolinate",14639-25-9,14639259,"Chromium(III) Pyridine-2-carboxylate","Chromium(III) Pyridine2carboxylate","Chromium(III) Picolinate",chromiumpicolinate,UNII-S71T8B8Z6P,UNIIS71T8B8Z6P,C18H
12CrN3O6,"Chromium (III) picolinate;Cr(Pic)3","CCRIS 8310","chromium(3+) tripyridine-2-carboxyl","chromium(3+) tripyridine2carboxyl",T4575}

> <pdid>

> <targets>
{p38,DNA mutation,Others}

> <classes>
{MAPK,DNA Damage/DNA Repair,Others}

> <pubchem_cids>
{151932}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6971    0.7364    0.0000 O   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -14.2974    0.7341    0.0000 C   0  0
  -15.5965    1.4841    0.0000 C   0  0
  -15.5966    2.9841    0.0000 C   0  0
  -14.2975    3.7341    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23  5  1  0
 23 24  2  0
 24  2  1  0
M  END
> <name>
CCI_2022

> <id>
30331

> <plate>
HYCPK24645

> <well>
K6

> <supplier_cmpd_name>
UCSF924

> <ctcr_id>
15826

> <supplier_cmpd_id>
HY-125751

> <smiles>
Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125751,UCSF924,UCSF924}

> <pdid>

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  2  1  0
 14  6  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
30332

> <plate>
HYCPK24645

> <well>
B5

> <supplier_cmpd_name>
3-Phenyltoxoflavin

> <ctcr_id>
15769

> <supplier_cmpd_id>
HY-125759

> <smiles>
CN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125759,3-Phenyltoxoflavin,3-Phenyltoxoflavin}

> <pdid>
PD117158

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 43  0  0  1  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0  1  0  0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1884    2.6408    0.0000 N   0  0
   -4.4447    3.3861    0.0000 C   0  0
   -3.6598    4.6548    0.0000 C   0  0
   -2.5710    5.6854    0.0000 C   0  0
   -2.9165    7.1524    0.0000 C   0  0
   -4.3508    7.5887    0.0000 N   0  0
   -5.4396    6.5580    0.0000 C   0  0
   -5.0941    5.0911    0.0000 C   0  0
   -4.6979    9.0487    0.0000 C   0  0
   -3.6072   10.0785    0.0000 O   0  0
   -6.1357    9.4791    0.0000 C   0  0
   -6.4828   10.9392    0.0000 C   0  0
   -7.8612   11.4979    0.0000 C   0  0
   -7.7371   12.9928    0.0000 N   0  0
   -8.5149   14.2730    0.0000 C   0  0
   -7.5358   15.4095    0.0000 C   0  0
   -7.8797   16.8695    0.0000 C   0  0
   -6.1525   14.8295    0.0000 S   0  0
   -6.2770   13.3367    0.0000 C   0  0
   -5.4988   12.0544    0.0000 N   0  0
   -2.3911    3.8699    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16  8  1  0
 12 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 36 28  1  0
 19 37  1  0
 37 17  1  0
M  END
> <name>
CCI_2022

> <id>
30333

> <plate>
HYCPK24639

> <well>
J6

> <supplier_cmpd_name>
PF-5190457

> <ctcr_id>
15042

> <supplier_cmpd_id>
HY-12584

> <smiles>
Cc1cc(ncn1)c2ccc3[C@@H](CCc3c2)N4CC5(CCN(CC5)C(=O)Cc6cn7cc(C)sc7n6)C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-05190457,HY-12584,PF-5190457,PF-5190457}

> <pdid>
PD039911

> <targets>
{GHSR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    8.9837   -4.5059    0.0000 Cl  0  0
    2.5912   -7.5086    0.0000 C   0  0
    2.5917   -6.0086    0.0000 C   0  0
    1.2926   -5.2586    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19 10  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
30334

> <plate>
HYCPK24645

> <well>
C6

> <supplier_cmpd_name>
ZM39923 (hydrochloride)

> <ctcr_id>
1489

> <supplier_cmpd_id>
HY-12589

> <smiles>
Cl.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc3ccccc3

> <pd_targets>
{ALOX12,MAPT,LEF,TP53,JAK1,JAK3,HIF1A,ALDH1A1,CYP3A4,CYP2C9,TGM2,HSD17B10,CYP2C19,RORC,CYP1A2,ALOX15,THPO,CYP2D6,NFKB1,FFP,REP,MAPK1,EGFR,KDM4E,HPGD,LMNA,BLM,FTL,TGR,HSP90AA1,PMP22,POLB,AMPC,GMNN,ATM,
MTOR}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other nuclear protein",Protease,Kinase,Oxidoreductase,"Cytochrome P450",Aminoacyltransferase,"Nu
clear receptor",Transferase,Eraser,Hydrolase,"Metallo protease","Protein Kinase","Cysteine protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein-glutamine glutamyl-transferase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 1","Lysine demethylase","Metallo protease MAE clan","TK protein kinase group","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytoch
rome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 family 2D","CMGC protein kinase group","Jumonji domain-containing","Atypical protein ki
nase group","Metallo protease M34 family","Tyrosine protein kinase JakA family","Cysteine protease C1A family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Tyrosine protein kinase EGFR family","Atypical protein kinase PIKK family","CMGC protei
n kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Catalytic receptors","Cytochrome P450","2.3.2.- Aminoacyltransferases","Nuclear hormone receptors","Anti-infective targets","Kinases (
EC 2.7.x.x)","Chromatin modifying enzymes","Heat shock proteins",Lipoxygenases,"Receptor kinases","CYP3 family","CYP2 family: drug metabolising subset","2.3.2.13 Transglutaminases","1F. Retinoic acid-
related orphans","CYP1 family","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Prostaglandin synthases",Atypical,"TK: Tyrosine kinase","Corona
virus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","Recepto
r tyrosine kinases (RTKs)","Other PIKK family kinases","FRAP subfamily","Janus kinase (JakA) family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Immune System","Cellular responses to external stimuli","Gene expression (Transcription)",Hemostasis,"Signal Transduction","DNA Repair","Vesicle-med
iated transport","Developmental Biology","Metabolism of lipids","Transmission across Chemical Synapses","Infectious disease","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Cellular re
sponses to stress","Biological oxidations","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","Innate Immune System","Signa
ling by GPCR",Mitotic,"DNA Double-Strand Break Repair","Membrane Trafficking","Nervous system development","Base Excision Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotran
smitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Interferon Signaling","Signaling by Interleukins","Cellular response to 
hypoxia","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Generic Transcription Pathway","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","Toll-like Rece
ptor Cascades","GPCR downstream signalling","M Phase","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","EGR2 and SOX10-mediated initiation of Schwann cell myel
ination","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Uptake and function o
f anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","Antiviral mechanism by IFN-stimulated genes","Interleukin-2 family signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible
 Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Interleukin-1 family signaling","SARS-CoV-2 
Infection","Toll Like Receptor 5 (TLR5) Cascade","G alpha (q) signalling events","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi A
ssociated Vesicle Biogenesis","G2/M Transition","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Transcriptional Regulation by TP53","Biosynthesis of D
PAn-3 SPMs","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","ISG15 antiviral mechanism","Interleukin-15 signaling","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates
 Immune Response and Cell Migration","Interleukin-1 signaling","SARS-CoV-2 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC a
nd MAPK","Biosynthesis of D-series resolvins","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Centrosome maturation","PCNA-Dependent Long Patch Base Excision Repair","Activation of th
e pre-replicative complex","Regulation of TP53 Activity","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of maresin-like SPMs",
"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Replicatio
n of the SARS-CoV-2 genome","MAP kinase activation","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Loss of proteins required for int
erphase microtubule organization from the centrosome","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP ki
nases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","ERK/
MAPK targets","ERKs are inactivated"}

> <broad_targets>
{JAK1,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{"ZM 39923 hydrochloride",1021868-92-7,1021868927,58753-54-1,58753541,"ZM 39923 HCl","jak3 inhibitor iv","ZM39923 hydrochloride","ZM39923 (hydrochloride)","ZM 39923","ZM39923 HCl",CHEMBL538798,"3-(ben
zyl(isopropyl)amino)-1-(naphthalen-2-yl)propan-1-one hydrochl","3(benzyl(isopropyl)amino)1(naphthalen2yl)propan1one hydrochl",T2460,"EMD 420121",1367,S8004,420121}

> <pdid>
PD048975

> <targets>
{"JAK Kinase",JAK,JAK3}

> <classes>
{JAK/STAT,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{176406,74765369}

$$$$
CCI_2022
  SciTegic11012413012D

 52 51  0  0  1  0            999 V2000
   22.6600    0.5380    0.0000 O   0  0
   20.1600    0.5380    0.0000 O   0  0
   17.6600    0.5380    0.0000 O   0  0
   15.1600    0.5380    0.0000 O   0  0
   12.6600    0.5380    0.0000 O   0  0
   10.1600    0.5380    0.0000 Cl  0  0
    7.6600    0.5380    0.0000 Cl  0  5
   -2.7342    7.9751    0.0000 C   0  0
   -2.8235    6.4778    0.0000 O   0  0
   -1.5700    5.6500    0.0000 C   0  0
   -0.3400    6.3100    0.0000 C   0  0
    0.8900    5.5100    0.0000 C   0  0
    2.1700    6.1300    0.0000 C   0  0
    3.3100    5.3400    0.0000 C   0  0
    3.2300    3.9300    0.0000 N   0  3
    3.1155    2.4344    0.0000 C   0  0
    4.5500    4.6425    0.0000 C   0  0
    1.8700    3.2300    0.0000 C   0  0  2  0  0  0
    1.9000    1.7200    0.0000 C   0  0
    3.1900    0.7500    0.0000 C   0  0
    4.6900    0.4600    0.0000 C   0  0
    5.1600   -0.8600    0.0000 C   0  0
    4.2200   -1.9400    0.0000 C   0  0
    4.6690   -3.3712    0.0000 O   0  0
    2.8300   -1.5900    0.0000 C   0  0
    1.8700   -2.7800    0.0000 O   0  0
    0.7500   -3.6300    0.0000 C   0  0
   -0.5600   -3.3000    0.0000 C   0  0
   -1.5400   -4.4200    0.0000 C   0  0
   -2.9900   -4.1600    0.0000 C   0  0  2  0  0  0
   -4.2600   -2.3600    0.0000 C   0  0
   -4.9800    0.3000    0.0000 C   0  0
   -4.5700    1.7200    0.0000 C   0  0
   -3.2000    2.0800    0.0000 C   0  0
   -2.1200    1.0900    0.0000 C   0  0
   -0.5200    1.8600    0.0000 O   0  0
   -0.5300    3.3500    0.0000 C   0  0
   -1.6700    4.2200    0.0000 C   0  0
   -3.0368    3.6021    0.0000 O   0  0
    0.7500    4.0500    0.0000 C   0  0
   -2.5000   -0.2100    0.0000 C   0  0
   -3.9200   -0.6300    0.0000 C   0  0
   -3.9000   -5.2400    0.0000 N   0  0
   -5.3713   -4.9482    0.0000 C   0  0
   -3.4600   -6.6200    0.0000 C   0  0
   -2.0600   -6.9000    0.0000 C   0  0
   -1.1200   -5.7900    0.0000 C   0  0
    0.3200   -6.1300    0.0000 C   0  0
    1.2300   -5.0500    0.0000 C   0  0
    2.6999   -5.3566    0.0000 O   0  0
    3.1692   -6.7813    0.0000 C   0  0
    2.2900   -0.3000    0.0000 C   0  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 10  1  0
 38 39  1  0
 37 40  1  0
 40 12  2  0
 40 18  1  0
 35 41  1  0
 41 42  2  0
 42 32  1  0
 30 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 29  2  0
 47 48  1  0
 48 49  2  0
 49 27  1  0
 49 50  1  0
 50 51  1  0
 25 52  2  0
 52 20  1  0
M  CHG  2   7  -1  15   1
M  END
> <name>
CCI_2022

> <id>
30335

> <plate>
HYCPK24641

> <well>
A18

> <supplier_cmpd_name>
D-Tubocurarine (chloride pentahydrate)

> <ctcr_id>
16108

> <supplier_cmpd_id>
HY-125901

> <smiles>
O.O.O.O.O.Cl.[Cl-].COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125901,"D-Tubocurarine (chloride pentahydrate)","D-Tubocurarine (chloride pentahydrate)"}

> <pdid>
PD009744

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    2.8570   -6.8080    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0  1  0  0  0
    4.0146   -4.6747    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.8242   -5.7201    0.0000 S   0  0
    5.5290   -6.8737    0.0000 C   0  0
    6.8067   -6.0878    0.0000 O   0  0
    5.5713   -8.3731    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14  5  1  0
  4 15  1  0
 15  1  1  0
  2 16  1  1
 16 17  2  0
 16 18  1  0
M  END
> <name>
CCI_2022

> <id>
30336

> <plate>
HYCPK24635

> <well>
B5

> <supplier_cmpd_name>
D-Luciferin

> <ctcr_id>
13877

> <supplier_cmpd_id>
HY-12591A

> <smiles>
C1[C@@H](N=C(c2nc3ccc(O)cc3s2)S1)C(=O)O

> <pd_targets>
{GPR35}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Kynurenic acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LUCIFERI,D-Luciferin,DLuciferin,2591-17-5,2591175,"Firefly luciferin",Luciferin,"(S)-2-(6-Hydroxybenzo(d)thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid","(S)2(6Hydroxybenzo(d)thiazol2yl)4,5dihyd
rothiazole4carboxylic acid","Photinus luciferin",D(-)-LUCIFERIN,D()LUCIFERIN,UNII-5TBB02N29K,UNII5TBB02N29K,(S)-4,(S)4,5-Dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-car,5Dihydro2(6hydroxybenzothi
azol2yl)thiazole4car,T3313}

> <pdid>
PD016360

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92934}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    7.7833   -6.0152    0.0000 F   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 F   0  0
    6.4818   -6.7605    0.0000 F   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6913    4.0797    0.0000 C   0  0
    0.2289    5.5067    0.0000 F   0  0
    2.1583    3.7671    0.0000 F   0  0
    1.6957    5.1938    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
30337

> <plate>
HYCPK24644

> <well>
M12

> <supplier_cmpd_name>
GS967

> <ctcr_id>
12276

> <supplier_cmpd_id>
HY-12593

> <smiles>
FC(F)(F)Oc1ccc(cc1)c1cn2c(cc1)nnc2C(F)(F)F

> <pd_targets>
{SCN1A,SCN2A,SCN5A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{GS967,1262618-39-2,1262618392,GS-967,CHEMBL3809595,GS-458967,GS458967,SCHEMBL937066,GTPL9858,EX-A652,EXA652,HMS3886A19,AOB87332,BCP14893,BDBM50173134,MFCD28385879,s5274,AKOS026750327,ZINC114879021,CC
G-267995,CCG267995,CS-3791,CS3791,NCGC00408812-01,NCGC0040881201,AK204881,AS-35319,AS35319,HY-12593,HY12593,GS967(GS-458967),GS967(GS458967),T2049}

> <pdid>
PD012832

> <targets>
{late?INa?,isolated hearts,late?INa?,ventricular myocytes,Sodium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{58118983}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    7.7002   -2.2514    0.0000 Cl  0  0
    5.1995   -6.0025    0.0000 N   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 Cl  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 19 13  1  0
M  END
> <name>
CCI_2022

> <id>
30338

> <plate>
HYCPK24642

> <well>
M6

> <supplier_cmpd_name>
A-3 (hydrochloride)

> <ctcr_id>
15473

> <supplier_cmpd_id>
HY-125957

> <smiles>
Cl.NCCNS(=O)(=O)c1cccc2c(Cl)cccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125957,"A-3 (hydrochloride)","A-3 (hydrochloride)"}

> <pdid>
PD075329

> <targets>
{CaMK,Casein Kinase,PKA,PKC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,Neuronal Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    6.4643   -9.7605    0.0000 C   0  0
    6.4719   -8.2606    0.0000 N   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -3.9374   -7.0521    0.0000 N   0  0
   -2.5250   -7.5572    0.0000 C   0  0
   -1.6082   -6.3700    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
 19 29  1  0
 29 16  1  0
 29 30  2  0
 30 13  1  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
CCI_2022

> <id>
30339

> <plate>
HYCPK24644

> <well>
F20

> <supplier_cmpd_name>
URMC-099

> <ctcr_id>
11594

> <supplier_cmpd_id>
HY-12599

> <smiles>
CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)CC1

> <pd_targets>
{MAP3K2,IGF1R,MAPK8,ROCK1,DLK1,MAP3K10,CDK1,SGK1,ROCK2,ABL1,CYP3A4,MAP3K9,MAPK14,NTRK2,FLT3,SYK,LCK,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,AURKB,MAP3K11,FLT1,LRRK2,ZAP70,MAPK1,MET,AURKC,CHUK
,AURKA,SRC,INSR,DAPK3,CDK2,IKBKB,NTRK1,KCNH2,SRPK2,CDKL2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Kinase,"Cytochrome P450","Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 3","Potassium channels","STE protein kinase group","TK protei
n kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase group","Cytochrome P450 family 3A","CAMK protein kinase group","Other protein kinase group","Voltage-gated po
tassium channel","STE protein kinase STE11 family","Tyrosine protein kinase InsR family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase MLK family","CMGC protei
n kinase CDK family","AGC protein kinase SGK family","Tyrosine protein kinase Abl family","Cytochrome P450 3A4","Tyrosine protein kinase Trk family","Tyrosine protein kinase PDGFR family","Tyrosine pr
otein kinase Syk family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","Other protein kinase AUR family","Tyrosine protein kinase VEGFR family","TKL protein kinase LRRK famil
y","Tyrosine protein kinase Met family","Other protein kinase IKK family","CAMK protein kinase DAPK family","CMGC protein kinase SRPK family","CMGC protein kinase CDKL family","STE protein kinase MEKK
2","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kin
ase AMPK subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Rece
ptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","STE11 fa
mily","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","DMPK family","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","SGK family","Other protein kinases","Dea
th-associated kinase (DAPK) family","Voltage-gated potassium channels","SRPK family","Cyclin-dependent kinase-like (CDKL) family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Rho kinase","Mixed
 Lineage Kinase (MLK) family","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","p38 subfamily","Aurora kinase (Aur) family","Leucine-rich repeat kinase (LRRK) family","ERK subfamily","IKK fami
ly","Type II RTKs: Insulin receptor family","MLK subfamily","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Syk family","Src fami
ly","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Developmental Biology","Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Programmed Cell Death","Muscle contraction","Signaling by Receptor Tyr
osine Kinases","Innate Immune System","Nervous system development","Signaling by NOTCH",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Diseases of signal transd
uction by growth factor receptors and second messengers","Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Intracellular signaling by second messengers",Apoptosis,"Cardiac conduct
ion","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Toll-like Receptor Cascades","Axon guidance","Signaling by NOTCH1","Regulation of mitotic cell cycle","Generic Transcription P
athway","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","Signaling by Insulin receptor","HIV Infection","M Phase","Oncogenic MAPK signaling","Si
gnaling by VEGF","Signaling by PTK6","TCR signaling","PIP3 activates AKT signaling","Caspase activation via extrinsic apoptotic signalling pathway","Phase 3 - rapid repolarisation","IGF1R signaling ca
scade","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Activated NOTCH1 Transmits Signal to the Nucleus","APC/C-mediated degradation of cell cycle proteins","Transcriptional Regulatio
n by TP53","Parasite infection","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Leishmania parasite growth and survival","Host Interactions of HIV
 factors","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","VEGF ligand-receptor interactions","PTK6 promotes HIF1A stabilization","Generation of second messenger molecules","Toll Like Rece
ptor 4 (TLR4) Cascade","Negative regulation of the PI3K/AKT network","Caspase activation via Dependence Receptors in the absence of ligand","IRS-related events triggered by IGF1R","MyD88 cascade initi
ated on plasma membrane","Sema4D in semaphorin signaling","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","Leishmania phagocytosis","Biosyn
thesis of maresins","Activation of TRKA receptors","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease path
ogenesis","Mitotic Anaphase","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerization","MyD88-independent TLR4 cascade","Signalling to ERKs",PI5P,"PP2A and IER3 Regu
late PI3K/AKT Signaling","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degr
adation","FCGR3A-mediated phagocytosis","Biosynthesis of maresin-like SPMs","NGF-independant TRKA activation","PI3K Cascade","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","Regulatio
n of TP53 Activity through Phosphorylation","Signalling to RAS","Prolonged ERK activation events","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle p
roteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","IKK complex recruitment mediated by RIP1","p38MAPK events","ARMS-mediate
d activation","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDKL2,DAPK3,FLT3,LRRK2,MAP3K10,MAP3K11,MAP3K2,MAP3K9,SRPK2}

> <broad_moa>
{"mixed lineage kinase inhibitor"}

> <synonyms>
{RMC09,HMS3674I17,BCP11155,URMC-099,URMC099,1229582-33-5,1229582335,CHEMBL2436978,C27H27N5,"compound 1 (PMID 24044867)",SCHEMBL722076,GTPL8106,"URMC 099;URMC099",SYN1211,EX-A1276,EXA1276,BDBM50441567,
MFCD28168077,s7343,ZINC68243575,CCG-268902,CCG268902,NCGC00386408-03,NCGC0038640803,AC-33141,AC33141,AS-16339,AS16339,DA-,DA,T6057}

> <pdid>
PD003213

> <targets>
{LRRK2,"Aurora A","Aurora B","Aurora C",Abl1,CDK1,CDK2,c-Met,DLK,IGF-1R,"Insulin Receptor",MEKK2,MLK1,MLK2,MLK3,ROCK1,ROCK2,SGK,SGK1,Lck,Syk,TrkA,TrkB,VEGFR1/FLT1,Autophagy,"Mixed Lineage Kinase"}

> <classes>
{Cell Cycle/Checkpoint,Angiogenesis,Autophagy,DNA Damage/DNA Repair,MAPK,Metabolism,Tyrosine Kinase/AdaptorsChromatin/EpigeneticCytoskeletal SignalingStem Cells,MAPK/ERK Pathway}

> <pubchem_cids>
{54764565}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 S   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.5205   -6.1100    0.0000 O   0  0
    2.0570   -7.5366    0.0000 C   0  0
    0.5570   -7.5366    0.0000 N   0  0
    0.0935   -6.1100    0.0000 N   0  0
    2.9391   -8.7507    0.0000 C   0  0
    4.4184   -8.8484    0.0000 C   0  0
    4.7689  -10.3069    0.0000 C   0  0
    3.4902  -11.0909    0.0000 C   0  0
    2.3493  -10.1171    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
M  END
> <name>
CCI_2022

> <id>
30340

> <plate>
HYCPK24635

> <well>
J9

> <supplier_cmpd_name>
Dooku1

> <ctcr_id>
14384

> <supplier_cmpd_id>
HY-126010

> <smiles>
Clc1cccc(Cl)c1CSc2oc(nn2)c3ccc[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126010,Dooku1,Dooku1}

> <pdid>
PD096301

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 N   0  0
  -13.0506    3.1201    0.0000 C   0  0
  -14.0525    4.2364    0.0000 C   0  0
  -13.3005    5.5342    0.0000 C   0  0
  -11.8338    5.2201    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  9 26  1  0
 26 27  2  0
 27  6  1  0
M  END
> <name>
CCI_2022

> <id>
30341

> <plate>
HYCPK24635

> <well>
F9

> <supplier_cmpd_name>
Z433927330

> <ctcr_id>
14328

> <supplier_cmpd_id>
HY-126074

> <smiles>
CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126074,Z433927330,Z433927330}

> <pdid>
PD054617

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    4.3689  -15.6386    0.0000 O   0  0
    4.9858  -14.2713    0.0000 N   0  0
    4.1104  -13.0522    0.0000 C   0  0
    2.6178  -13.2012    0.0000 O   0  0
    4.7275  -11.6841    0.0000 C   0  0
    3.8521  -10.4651    0.0000 C   0  0
    4.4693   -9.0970    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 Cl  0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 19 28  2  0
 28 14  1  0
 12 29  1  0
 29 30  2  0
 30 10  1  0
M  END
> <name>
CCI_2022

> <id>
30342

> <plate>
HYCPK24645

> <well>
C8

> <supplier_cmpd_name>
JAK/HDAC-IN-1

> <ctcr_id>
15778

> <supplier_cmpd_id>
HY-126141

> <smiles>
ONC(=O)CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126141,JAK/HDAC-IN-1,JAK/HDAC-IN-1}

> <pdid>
PD054612

> <targets>
{HDAC,JAK}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
30343

> <plate>
HYCPK24643

> <well>
F6

> <supplier_cmpd_name>
(E/Z)-GSK-3² inhibitor 1

> <ctcr_id>
15534

> <supplier_cmpd_id>
HY-126144A

> <smiles>
O=C1Nc2ccccc2/C/1=C/c3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126144A,"(E/Z)-GSK-3² inhibitor 1","(E/Z)-GSK-3² inhibitor 1"}

> <pdid>
PD157217

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
 21  6  1  0
M  END
> <name>
CCI_2022

> <id>
30344

> <plate>
HYCPK24635

> <well>
D7

> <supplier_cmpd_name>
3,5-Diiodothyropropionic acid

> <ctcr_id>
14303

> <supplier_cmpd_id>
HY-126236

> <smiles>
OC(=O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126236,"3,5-Diiodothyropropionic acid","3,5-Diiodothyropropionic acid"}

> <pdid>
PD058510

> <targets>
{Thyroid Hormone Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  2  0  0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0  2  0  0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    3.8903   -9.7579    0.0000 O   0  0
    2.5894  -10.5064    0.0000 C   0  0
    2.5863  -12.0064    0.0000 O   0  0
    1.2917   -9.7541    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 21  1  0
 23 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 18 32  1  0
 32  8  1  0
 32 13  1  6
M  END
> <name>
CCI_2022

> <id>
30345

> <plate>
HYCPK24635

> <well>
H18

> <supplier_cmpd_name>
Acetyllovastatin

> <ctcr_id>
14344

> <supplier_cmpd_id>
HY-126237

> <smiles>
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)OC(=O)C)[C@@H]12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126237,Acetyllovastatin,Acetyllovastatin}

> <pdid>
PD054603

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1969    1.5004    0.0000 C   0  0
   -6.4959    2.2504    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8102   -3.8625    0.0000 C   0  0
   -3.3444   -5.2884    0.0000 C   0  0
   -1.8444   -5.2860    0.0000 C   0  0
   -1.3832   -3.8587    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  3  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 23 29  1  0
 29 16  1  0
 29 30  2  3
 30 13  1  0
 11 31  1  0
 31 32  2  3
 32  8  1  0
M  END
> <name>
CCI_2022

> <id>
30346

> <plate>
HYCPK24643

> <well>
D20

> <supplier_cmpd_name>
ON123300

> <ctcr_id>
11657

> <supplier_cmpd_id>
HY-12624

> <smiles>
CN1CCN(CC1)C1=CC=C(NC2=NC=C3C=C(C#N)C(=O)N(C4CCCC4)C3=N2)C=C1

> <pd_targets>
{FLT3,FYN,CSF1R,NUAK1,ABL1,CCNA2,CDK2,CCND1,CDK4,FGFR1,PDGFRB,PIK3CD,CDK6,CCNE1,CCNT1,CDK9,CCNB1,CDK1,CDK5,CDK5R1,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family
","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Abl family","CMGC protein kinase CDK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase SrcA","CAMK protein kinase Nua
K subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","TK: Tyrosine kinase","CAMK-like (CAMK
L) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rec
eptor family","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Immune System","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Signaling by Insulin receptor","HIV Infection","Generi
c Transcription Pathway","Leishmania infection","Signaling by FGFR in disease","PIP3 activates AKT signaling","Signaling by Interleukins","Insulin receptor signalling cascade","Host Interactions of HI
V factors","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","Parasite infection","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network",Interleukin-3,"
Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","Leishmania phagocytosis","FGFR1 mutant rece
ptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin receptor SHC signaling","PI3K Cascade","Nef and signal transduction","Regulation of TP53 Activity through Phosphorylation
","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
{CDK4,NUAK1,PDGFRB}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{DB-100781,DB100781,A12584,Q27287291,ON123300,1357470-29-1,1357470291,ON-123300,UNII-QJ8RO3296G,UNIIQJ8RO3296G,QJ8RO3296G,CHEMBL3115681,"ON 123300",SCHEMBL10050883,BCP19186,EX-A1111,EXA1111,BDBM504475
12,MFCD28411414,NSC802100,s8161,AKOS030526450,ZINC103269269,CCG-268995,CCG268995,CS-5570,CS5570,NSC-802100,T6920}

> <pdid>
PD071531

> <targets>
{CDK,AMPK}

> <classes>
{Cell Cycle/Checkpoint,Cell Cycle/DNA Damage,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{56649281}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4995   -5.2432    0.0000 O   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    9.0975   -0.7432    0.0000 O   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
  7 20  2  0
 20  2  1  0
M  END
> <name>
CCI_2022

> <id>
30347

> <plate>
HYCPK24634

> <well>
A8

> <supplier_cmpd_name>
RV01

> <ctcr_id>
14067

> <supplier_cmpd_id>
HY-126241

> <smiles>
Oc1cc(O)cc(\C=C\c2ccnc3ccccc23)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126241,RV01,RV01}

> <pdid>
PD125971

> <targets>
{Aldehyde Dehydrogenase (ALDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 45  0  0  1  0            999 V2000
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 N   0  0
   -0.2222   -7.9149    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 N   0  0
   -8.0971   -1.0570    0.0000 C   0  0
   -8.8426   -2.3586    0.0000 C   0  0
  -10.3426   -2.3638    0.0000 C   0  0
  -11.0971   -1.0674    0.0000 C   0  0
  -10.3516    0.2342    0.0000 C   0  0
   -8.8516    0.2395    0.0000 C   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.1611    2.8259    0.0000 C   0  0  1  0  0  0
   -9.5721    3.2990    0.0000 N   0  0
   -9.5352    4.7986    0.0000 C   0  0
  -10.7267    5.7099    0.0000 O   0  0
   -8.0984    5.2264    0.0000 C   0  0
   -7.4548    6.5814    0.0000 C   0  0
   -5.9596    6.7014    0.0000 C   0  0
   -5.1080    5.4666    0.0000 C   0  0
   -3.6128    5.5867    0.0000 O   0  0
   -5.7516    4.1117    0.0000 C   0  0
   -7.2468    3.9916    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.1979   -5.9466    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 17  2  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 26  1  0
 36 30  1  0
 13 37  1  0
 37 38  2  0
 38  7  1  0
 38 10  1  0
  5 39  2  0
 39  2  1  0
M  END
> <name>
CCI_2022

> <id>
30348

> <plate>
HYCPK24639

> <well>
F16

> <supplier_cmpd_name>
BI-2852

> <ctcr_id>
14997

> <supplier_cmpd_id>
HY-126247

> <smiles>
Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)cc23)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126247,BI-2852,BI-2852}

> <pdid>
PD121798

> <targets>
{Ras}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -4.8058   -4.6668    0.0000 C   0  0  1  0  0  0
   -3.9199   -5.8783    0.0000 C   0  0
   -4.5252   -7.2516    0.0000 C   0  0
   -5.1302   -8.6242    0.0000 N   0  0
   -5.6531   -5.8256    0.0000 C   0  0
   -6.8219   -4.8854    0.0000 C   0  0  1  0  0  0
   -5.8817   -3.7166    0.0000 C   0  0
   -8.3079   -5.0465    0.0000 C   0  0
   -9.7992   -5.2081    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  3  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 26 28  1  6
 28 29  3  0
M  END
> <name>
CCI_2022

> <id>
30349

> <plate>
HYCPK24645

> <well>
C10

> <supplier_cmpd_name>
PF-06826647

> <ctcr_id>
15772

> <supplier_cmpd_id>
HY-126290

> <smiles>
Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-06826647,HY-126290,Ropsacitinib,PF-06826647}

> <pdid>
PD154974

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 52  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5031    5.2349    0.0000 C   0  0
   -7.8576    5.8491    0.0000 O   0  0
   -8.8557    4.7293    0.0000 N   0  0
   -8.0991    3.4341    0.0000 C   0  0
   -6.6335    3.7534    0.0000 N   0  0
   -8.7026    2.0600    0.0000 C   0  0
   -7.7216    0.9230    0.0000 C   0  0
   -8.2198   -0.4919    0.0000 C   0  0
   -9.6941   -0.7679    0.0000 C   0  0
  -10.1955   -2.1826    0.0000 N   0  0
  -11.6710   -2.4566    0.0000 C   0  0
  -12.6453   -1.3161    0.0000 O   0  0
  -12.1724   -3.8713    0.0000 C   0  0
  -13.6468   -4.1474    0.0000 C   0  0
  -14.1449   -5.5622    0.0000 C   0  0
  -13.1687   -6.7011    0.0000 C   0  0
  -11.6943   -6.4251    0.0000 N   0  0
  -11.1961   -5.0102    0.0000 C   0  0
  -10.6704    0.3709    0.0000 C   0  0
  -10.1723    1.7858    0.0000 C   0  0
  -11.1482    2.9249    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.0569   -6.4579    0.0000 C   0  0
   -0.5569   -6.4578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 26 36  1  0
 36 37  2  0
 37 23  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41  5  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 45  1  0
M  END
> <name>
CCI_2022

> <id>
30350

> <plate>
HYCPK24645

> <well>
C12

> <supplier_cmpd_name>
EGFR-IN-8

> <ctcr_id>
15773

> <supplier_cmpd_id>
HY-126320

> <smiles>
FC(F)(F)c1cc(NC(=O)Nc2cccc(c2)c3onc(n3)c4ccc(NC(=O)c5cccnc5)cc4Cl)ccc1NC(=O)C6CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126320,EGFR-IN-8,EGFR-IN-8}

> <pdid>
PD157223

> <targets>
{c-Met/HGFR,EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -1.2989    2.2506    0.0000 O   0  0
    1.2993    3.7521    0.0000 N   0  0
    2.5988    3.0029    0.0000 C   0  0
    3.8973    3.7537    0.0000 C   0  0
    3.8964    5.2537    0.0000 O   0  0
    2.5969    6.0029    0.0000 C   0  0
    1.2983    5.2521    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0866   -5.2610    0.0000 Cl  0  0
    3.8904   -8.2609    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  1 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 23 29  1  0
M  END
> <name>
CCI_2022

> <id>
30351

> <plate>
HYCPK24641

> <well>
L16

> <supplier_cmpd_name>
SP2509

> <ctcr_id>
11947

> <supplier_cmpd_id>
HY-12635

> <smiles>
C(=O)(c1cc(ccc1)S(=O)(=O)N1CCOCC1)N/N=C(\C)/c1c(ccc(c1)Cl)O

> <pd_targets>
{KDM1A,CYP2C9,CYP3A4,CYP2C19}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,"Cytochrome P450","Lysine demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Lysine-specific demethylase","Cytochrome P450 family 2C","Cytochrome
 P450 family 3A","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Intracellular signaling by second messengers","Biological oxidations","Metabolism of lipids","PIP3 activates AKT signaling","Phase I - Functionalization of compounds
","Biosynthesis of specialized proresolving mediators (SPMs)","PTEN Regulation","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Regulation of PTEN gene transcription
",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SP2509,1423715-09-6,1423715096,SCHEMBL14696905,AOB87763,ZINC57407777,AKOS026750416,A14443,1287421-04-8,1287421048,T2304}

> <pdid>
PD012831

> <targets>
{LSD1,Apoptosis,Histone Demethylase}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Epigenetics}

> <pubchem_cids>
{136062272}

$$$$
CCI_2022
  SciTegic11012413012D

 46 52  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -7.7942   -7.5009    0.0000 C   0  0
   -7.7942   -9.0009    0.0000 N   0  0
   -9.0933   -5.2500    0.0000 C   0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -2.7771    0.4894    0.0000 C   0  0
   -3.1188   -0.4504    0.0000 O   0  0
   -3.7425    1.6385    0.0000 N   0  0
   -5.2250    1.5192    0.0000 C   0  0
   -5.7849    2.9108    0.0000 N   0  0
   -4.6345    3.8733    0.0000 C   0  0
   -3.3635    3.0766    0.0000 C   0  0
   -4.7371    5.3706    0.0000 C   0  0
   -6.0270    6.1262    0.0000 C   0  0
   -6.0167    7.6262    0.0000 C   0  0
   -4.7125    8.3672    0.0000 C   0  0
   -3.4186    7.6082    0.0000 C   0  0
   -3.4290    6.1083    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  1  1
 13  2  1  0
 11 14  1  1
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 18  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32  9  1  0
 32 17  1  0
 32 33  1  6
  6 34  1  6
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 36  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <name>
CCI_2022

> <id>
30352

> <plate>
HYCPK24640

> <well>
L11

> <supplier_cmpd_name>
CDDO-2P-Im

> <ctcr_id>
15217

> <supplier_cmpd_id>
HY-126379

> <smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C(=O)n6cnc(c6)c7ccccn7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126379,CDDO-2P-Im,CDDO-2P-Im}

> <pdid>
PD157226

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 S   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -0.0934   -6.1100    0.0000 C   0  0
   14.1913   -4.1416    0.0000 O   0  0
   14.1887   -2.6416    0.0000 C   0  0
   15.4866   -1.8897    0.0000 O   0  0
   12.8874   -1.8938    0.0000 C   0  0
   12.8873   -0.3938    0.0000 C   0  0
   11.5883    0.3562    0.0000 C   0  0
   11.5883    1.8562    0.0000 C   0  0
   10.2892    2.6061    0.0000 C   0  0
    8.9902    1.8561    0.0000 C   0  0
    8.9902    0.3561    0.0000 C   0  0
   10.2893   -0.3939    0.0000 C   0  0
   10.2893   -1.8939    0.0000 C   0  0
    8.9911   -2.6469    0.0000 C   0  0
    8.9932   -4.1478    0.0000 C   0  0
   10.2949   -4.8934    0.0000 C   0  0
   11.1592   -4.3904    0.0000 O   0  0
   10.3000   -6.3934    0.0000 C   0  0
    9.0036   -7.1478    0.0000 C   0  0
    7.7020   -6.4023    0.0000 C   0  0
    6.4055   -7.1568    0.0000 C   0  0
    5.1039   -6.4113    0.0000 C   0  0
    5.0987   -4.9113    0.0000 C   0  0
    6.3952   -4.1568    0.0000 C   0  0
    7.6968   -4.9024    0.0000 C   0  0
   11.6009   -7.1420    0.0000 C   0  0
   12.8986   -6.3897    0.0000 O   0  0
   11.6039   -8.6420    0.0000 O   0  0
   11.5883   -2.6438    0.0000 C   0  0
   11.5883   -3.6438    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 28  1  0
 38 33  1  0
 31 39  1  0
 39 40  1  0
 39 41  2  0
 26 42  2  0
 42 18  1  0
 42 43  1  0
M  END
> <name>
CCI_2022

> <id>
30353

> <plate>
HYCPK24635

> <well>
D14

> <supplier_cmpd_name>
Pyrantel (pamoate)

> <ctcr_id>
5309

> <supplier_cmpd_id>
HY-12640

> <smiles>
CN1CCCN=C1\C=C\c2sccc2.OC(=O)c3cc4ccccc4c(Cc5c(O)c(cc6ccccc56)C(O)=O)c3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pyrantel Pamoate Sigmaultra,(S)","pyrantel pamoate",22204-24-6,22204246,"Pyrantel embonate",Antiminth,Combantrin,"Pyrantel (pamoate)","CP-10,423-16","CP10,42316","pyrantel pamoates",UNII-81BK194Z5M,
UNII81BK194Z5M,Embovin,CHEBI:8655,81BK194Z5M,NSC355080,NSC-355080,Pyrante,T1259,1500517,"Pyrantel pamoate","PYRANTEL PAMOATE"}

> <pdid>

> <targets>
{Antibiotic,Parasite}

> <classes>
{anthelmintic,Anti-infection}

> <pubchem_cids>
{5281033}

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 S   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -0.0934   -6.1100    0.0000 C   0  0
    8.9987   -1.1433    0.0000 O   0  0
    8.9987   -2.6433    0.0000 C   0  0  2  0  0  0
    7.6987   -3.3933    0.0000 C   0  0  1  0  0  0
    7.6987   -4.8933    0.0000 O   0  0
    6.3987   -2.6433    0.0000 C   0  0
    6.3987   -1.1433    0.0000 O   0  0
    5.0994   -3.3929    0.0000 O   0  0
   10.2987   -3.3933    0.0000 C   0  0
   10.2987   -4.8933    0.0000 O   0  0
   11.5980   -2.6437    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 16 15  1  1
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
CCI_2022

> <id>
30354

> <plate>
HYCPK24635

> <well>
D20

> <supplier_cmpd_name>
Pyrantel (tartrate)

> <ctcr_id>
1886

> <supplier_cmpd_id>
HY-12641

> <smiles>
CN1CCCN=C1\C=C\c2sccc2.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW21,"PYRANTEL TARTRATE",33401-94-4,33401944,"Pyrantel tartrate salt","Pyrantel (+)-tartrate salt","Pyrantel (+)tartrate salt","Pyrantel (tartrate)",UNII-SC82VF0480,UNIISC82VF0480,SC82VF0480,"Pyre
quan tartrate",DSSTox_CID_28784,DSSToxCID28784,DSSTox-CID-28784,"DSSTox CID 28784",DSSTox_RID_83053,DSSToxRID83053,DSSTox-RID-83053,"DSSTox RID 83053",DSSTox_GSID_48858,DSSToxGSID48858,DSSTox-GSID-488
58,"DSSTox GSID 48858","Pyrantel hydrogen tartrate",Pyrantel,T0395,Prestw-212,"Pyrantel tartrate"}

> <pdid>

> <targets>
{Antibiotic,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{6434144}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8973   -0.2545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.9008    3.7437    0.0000 N   0  0
   -2.5484    3.1249    0.0000 C   0  0
   -1.5465    4.2412    0.0000 C   0  0
   -2.2986    5.5390    0.0000 C   0  0  2  0  0  0
   -1.6907    6.9103    0.0000 F   0  0
   -3.7653    5.2248    0.0000 C   0  0
   -6.4994   -0.7575    0.0000 C   0  0
   -7.7996   -1.5056    0.0000 C   0  0
   -7.8020   -3.0056    0.0000 C   0  0
   -9.1022   -3.7536    0.0000 F   0  0
   -6.5041   -3.7576    0.0000 C   0  0
   -5.2039   -3.0097    0.0000 C   0  0
   -5.2016   -1.5097    0.0000 C   0  0
   -4.3347   -1.0111    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 17  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
  7 31  1  0
 31 32  2  0
 32  4  1  0
M  END
> <name>
CCI_2022

> <id>
30355

> <plate>
HYCPK24644

> <well>
G4

> <supplier_cmpd_name>
Nav1.1 activator 1

> <ctcr_id>
15675

> <supplier_cmpd_id>
HY-126429

> <smiles>
CC(C)c1ccc(NC(=O)c2c(ccnc2N3CC[C@H](F)C3)c4cc(F)ccc4F)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126429,"Nav1.1 activator 1","Nav1.1 activator 1"}

> <pdid>
PD157236

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5998    1.4987    0.0000 C   0  0  2  0  0  0
    3.8976    0.7465    0.0000 C   0  0
    2.6028    2.9995    0.0000 N   0  0
    3.9035    3.7482    0.0000 C   0  0
    5.2001    2.9938    0.0000 N   0  0
    6.5017    3.7394    0.0000 C   0  0
    6.5067    5.2394    0.0000 N   0  0
    5.2103    5.9938    0.0000 C   0  0
    4.9038    7.4613    0.0000 N   0  0
    3.4125    7.6232    0.0000 C   0  0
    2.7978    6.2549    0.0000 N   0  0
    3.9087    5.2482    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
 11  6  1  0
  8 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 22  2  0
 30 26  1  0
M  END
> <name>
CCI_2022

> <id>
30356

> <plate>
HYCPK24643

> <well>
D6

> <supplier_cmpd_name>
Acalisib

> <ctcr_id>
12141

> <supplier_cmpd_id>
HY-12644

> <smiles>
n1c(n(c(=O)c2cc(ccc12)F)c1ccccc1)[C@H](C)Nc1[nH]cnc2ncnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acalisib,870281-34-8,870281348,"Acalisib (GS-9820)","Acalisib (GS9820)",UNII-OVW60IDW1D,UNIIOVW60IDW1D,GS-9820,GS9820,OVW60IDW1D,6-fluoro-3-phenyl-2-((1S)-1-(7H-purin-6-ylamino)ethyl)quinazolin-4-one
,6fluoro3phenyl2((1S)1(7Hpurin6ylamino)ethyl)quinazolin4one,"Acalisib (INN)",CAL-120,CAL120,SCHEMBL356539,CHEMBL4303323,SCHEMBL17518095,GTPL10096,"CAL 120",BDBM21735,T2682}

> <pdid>

> <targets>
{PI3K¦Ä,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{11618268}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
   11.3405   -5.5491    0.0000 Cl  0  0
    6.4897   -5.2632    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.8370   -7.6440    0.0000 C   0  0
    8.8405   -8.7589    0.0000 N   0  0
    8.0905  -10.0570    0.0000 C   0  0
    8.5537  -11.4837    0.0000 C   0  0
    7.5499  -12.5982    0.0000 C   0  0
    6.0827  -12.2861    0.0000 C   0  0
    5.6194  -10.8594    0.0000 C   0  0
    6.6233   -9.7449    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
M  END
> <name>
CCI_2022

> <id>
30357

> <plate>
HYCPK24639

> <well>
F12

> <supplier_cmpd_name>
Rhosin (hydrochloride)

> <ctcr_id>
14993

> <supplier_cmpd_id>
HY-12646

> <smiles>
Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)N\N=C\c3ccc4nccnc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12646,"Rhosin (hydrochloride)","Rhosin (hydrochloride)"}

> <pdid>
PD040177

> <targets>
{Apoptosis,Ras}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 S   0  0
   -3.9111    8.2477    0.0000 O   0  0
   -1.3132    8.2519    0.0000 O   0  0
   -2.6133    8.9996    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 C   0  0
    3.9026   -5.2401    0.0000 O   0  0
    5.2051   -5.9858    0.0000 C   0  0
    6.5030   -5.2338    0.0000 C   0  0
    7.8032   -5.9817    0.0000 C   0  0
    7.8056   -7.4817    0.0000 C   0  0
    6.5078   -8.2338    0.0000 C   0  0
    5.2076   -7.4859    0.0000 C   0  0
    9.1065   -8.2300    0.0000 C   0  0
    9.2445   -9.7108    0.0000 C   0  0
   10.7117  -10.0227    0.0000 C   0  0
   11.3218  -11.3930    0.0000 O   0  0
   11.4617   -8.7236    0.0000 N   0  0
   10.4579   -7.6089    0.0000 S   0  0
   10.7610   -6.1399    0.0000 O   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 21 37  2  0
 37 17  1  0
M  END
> <name>
CCI_2022

> <id>
30358

> <plate>
HYCPK24639

> <well>
F10

> <supplier_cmpd_name>
GPR40 Activator 2

> <ctcr_id>
14991

> <supplier_cmpd_id>
HY-12647

> <smiles>
Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc(cc3)C4=CC(=O)NS4=O)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12647,"GPR40 Activator 2","GPR40 Activator 2"}

> <pdid>
PD101936

> <targets>
{GPR40}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 50  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -9.0944   -0.7536    0.0000 O   0  0
  -10.3942   -1.5022    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0896   -3.7598    0.0000 O   0  0
   -9.0851   -5.2597    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4869   -5.2534    0.0000 O   0  0
   -5.1856   -5.9994    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6971    0.7364    0.0000 N   0  0
  -12.9988    1.4818    0.0000 C   0  0
  -14.2952    0.7273    0.0000 C   0  0
  -14.2900   -0.7727    0.0000 N   0  0
  -12.9884   -1.5182    0.0000 C   0  0
  -11.6919   -0.7637    0.0000 C   0  0
  -15.5856   -1.5303    0.0000 C   0  0
  -16.8885   -0.7871    0.0000 O   0  0
  -15.5782   -3.0311    0.0000 C   0  0
  -16.8720   -3.7902    0.0000 C   0  0
  -16.8617   -5.2901    0.0000 C   0  0
  -15.5575   -6.0311    0.0000 N   0  0
  -14.2636   -5.2721    0.0000 C   0  0
  -14.2740   -3.7722    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15  3  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 16  1  0
 11 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 36 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <name>
CCI_2022

> <id>
30359

> <plate>
HYCPK24638

> <well>
F21

> <supplier_cmpd_name>
Telomerase-IN-2

> <ctcr_id>
14835

> <supplier_cmpd_id>
HY-126482

> <smiles>
COc1cc(OC)c2C(=O)C(=C(Oc2c1)c3cc(OC)c(OC)c(OC)c3)OCCCCN4CCN(CC4)C(=O)c5ccncc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126482,Telomerase-IN-2,Telomerase-IN-2}

> <pdid>
PD125964

> <targets>
{Telomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    4.6580    2.9476    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 N   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9057   -5.2499    0.0000 N   0  0
   -4.0459   -3.7693    0.0000 N   0  0
   -5.5136   -3.4597    0.0000 C   0  0
   -6.2616   -4.7599    0.0000 C   0  0
   -5.2561   -5.8731    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  4  8  2  3
  8  7  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 10 18  1  0
 18 19  2  3
 19  7  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 28  1  0
M  END
> <name>
CCI_2022

> <id>
30360

> <plate>
HYCPK24645

> <well>
G13

> <supplier_cmpd_name>
LDC4297

> <ctcr_id>
11658

> <supplier_cmpd_id>
HY-12653

> <smiles>
CC(C)C(C=NN12)=C1N=C(OC3CNCCC3)N=C2NCC4=CC=CC=C4N5N=CC=C5

> <pd_targets>
{CDK2,CDK1,CDK9,CDK7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfami
ly"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK1 subfamily","CDK9 subfamily","CDK7 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcription",Mitotic,"Infectious disease","Generic Transcription Pathway","Regulation of mitotic cell cycle","HIV Infection
","Transcriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","HIV Life Cycle","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of m
itotic proteins","Late Phase of HIV Life Cycle","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","Regulation of 
TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of 
Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LDC4297,1453834-21-3,1453834213,LDC-4297,CHEMBL4562323,"LDC 4297","LDC4297 (LDC044297)",SCHEMBL15224676,CHEBI:144671,BCP20371,EX-A2533,EXA2533,BDBM50526793,LCD044297,s7992,"LDC 4297;LDC-4297","LDC 42
97;LDC4297",ACN-045522,ACN045522,CCG-269044,CCG269044,CS-6871,CS6871,AK688998,BS-15141,BS15141,HY-12653,HY12653,T4051}

> <pdid>
PD063673

> <targets>
{CDK,CDK7,HSV}

> <classes>
{Cell Cycle/Checkpoint,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{78161839}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4458   -1.8433    0.0000 N   0  0
    7.5066   -2.8789    0.0000 C   0  0
    8.8261   -2.1656    0.0000 C   0  0
    8.5555   -0.6902    0.0000 N   0  0
    7.0687   -0.4917    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
30361

> <plate>
HYCPK24634

> <well>
I20

> <supplier_cmpd_name>
Molidustat

> <ctcr_id>
12681

> <supplier_cmpd_id>
HY-12654

> <smiles>
O=c1n([nH]cc1n1ccnn1)c1cc(ncn1)N1CCOCC1

> <pd_targets>
{EGLN3,EGLN1,EGLN2,HIF1AN,A085R}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN2}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{Molidustat,1154028-82-6,1154028826,"BAY 85-3934","BAY 853934","Molidustat (BAY85-3934)","Molidustat (BAY853934)",BAY85-3934,BAY853934,UNII-9JH486CZ13,UNII9JH486CZ13,"Molidustat(BAY 85-3934)","Molidus
tat(BAY 853934)",9JH486CZ13,2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one,2(6morpholin4ylpyrimidin4yl)4(triazol1yl)1Hpyrazol3one,2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2(6morph
olin4ylpyrimidin4yl)4(1,2,3-tr,3tr,T2652}

> <pdid>
PD012827

> <targets>
{PHD1,PHD2,PHD3,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolism,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{59603622}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    5.1620    6.0129    0.0000 N   0  0
    3.8682    5.2539    0.0000 C   0  0  1  0  0  0
    2.5640    5.9949    0.0000 C   0  0
    1.2702    5.2360    0.0000 C   0  0
    1.2806    3.7360    0.0000 C   0  0
    2.5847    2.9950    0.0000 C   0  0
    3.8787    3.7539    0.0000 C   0  0  1  0  0  0
    5.1821    3.0099    0.0000 N   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2090   -2.9917    0.0000 C   0  0
    6.5118   -3.7353    0.0000 O   0  0
    3.9139   -3.7485    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 18  1  0
 26 22  2  0
 16 27  2  0
 27  9  1  0
M  END
> <name>
CCI_2022

> <id>
30362

> <plate>
HYCPK24639

> <well>
I18

> <supplier_cmpd_name>
Syk-IN-1

> <ctcr_id>
15031

> <supplier_cmpd_id>
HY-12657

> <smiles>
N[C@H]1CCCC[C@H]1Nc2nnc(C(=O)N)c(Nc3cccc4cc[nH]c34)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12657,Syk-IN-1,Syk-IN-1}

> <pdid>
PD128471

> <targets>
{Syk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   10.3513   -8.9741    0.0000 C   0  0
    9.0535   -9.7263    0.0000 N   0  0
    9.0564  -11.2262    0.0000 C   0  0
    7.7520   -8.9788    0.0000 C   0  0
    7.7490   -7.4788    0.0000 O   0  0
    6.4535   -9.7314    0.0000 O   0  0
    5.1520   -8.9840    0.0000 C   0  0
    3.8532   -9.7343    0.0000 C   0  0
    2.5539   -8.9846    0.0000 C   0  0
    2.5536   -7.4846    0.0000 C   0  0
    3.8524   -6.7342    0.0000 C   0  0
    3.8551   -5.2334    0.0000 N   0  0
    5.1557   -4.4845    0.0000 C   0  0
    6.4537   -5.2364    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4596   -2.2349    0.0000 C   0  0
    6.4628   -0.7350    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1517   -7.4840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 23  1  0
 32 27  2  0
 11 33  2  0
 33  7  1  0
M  END
> <name>
CCI_2022

> <id>
30363

> <plate>
HYCPK24642

> <well>
H14

> <supplier_cmpd_name>
LX7101

> <ctcr_id>
15415

> <supplier_cmpd_id>
HY-12659

> <smiles>
CN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(CC2)c3ncnc4[nH]cc(C)c34)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12659,LX7101,LX7101}

> <pdid>
PD062556

> <targets>
{ROCK}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   11.8956   -5.2421    0.0000 Cl  0  0
    9.0422   -6.3335    0.0000 C   0  0
    7.5507   -6.4932    0.0000 N   0  0
    6.8031   -7.7936    0.0000 N   0  0
    5.3353   -7.4845    0.0000 C   0  0
    4.2165   -8.4837    0.0000 O   0  0
    5.1946   -6.0039    0.0000 C   0  0
    6.5449   -5.3803    0.0000 C   0  0
    6.8454   -3.9100    0.0000 C   0  0
    5.8083   -2.8335    0.0000 C   0  0
    6.2245   -1.3923    0.0000 C   0  0
    7.6806   -1.0321    0.0000 C   0  0
    8.7206   -2.1131    0.0000 C   0  0
    8.3045   -3.5542    0.0000 C   0  0
    3.8950   -5.2533    0.0000 C   0  0
    2.5961   -6.0035    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2963   -3.7484    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.4161   -9.1635    0.0000 C   0  0
    8.8877   -9.4275    0.0000 C   0  0
    9.3956  -10.8389    0.0000 C   0  0
    8.4273  -11.9845    0.0000 C   0  0
    6.9510  -11.7187    0.0000 C   0  0
    6.4431  -10.3073    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 28  1  0
 34 35  2  0
 35 25  1  0
  4 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
30364

> <plate>
HYCPK24638

> <well>
F19

> <supplier_cmpd_name>
AMG PERK 44

> <ctcr_id>
14833

> <supplier_cmpd_id>
HY-12661A

> <smiles>
Cl.CN1N(C(=O)C(=C1c2ccccc2)C(=O)c3ccc(C)c(c3N)c4ccc5nc(C)ccc5c4)c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12661A,"AMG PERK 44","AMG PERK 44"}

> <pdid>
PD069643

> <targets>
{PERK,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9493    0.8775    0.0000 C   0  0
   -4.9545    1.9907    0.0000 N   0  0
   -4.2066    3.2900    0.0000 C   0  0
   -4.6722    4.7159    0.0000 C   0  0
   -3.6700    5.8321    0.0000 N   0  0
   -2.2024    5.5223    0.0000 C   0  0
   -1.7368    4.0964    0.0000 C   0  0
   -2.7389    2.9803    0.0000 C   0  0
   -4.2505   -0.5928    0.0000 C   0  0
   -5.6592   -1.0727    0.0000 N   0  0
   -5.6151   -2.5721    0.0000 O   0  0
   -4.1754   -2.9934    0.0000 N   0  0
   -3.3299   -1.7544    0.0000 C   0  0
   -1.8308   -1.7010    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
30365

> <plate>
HYCPK24645

> <well>
C14

> <supplier_cmpd_name>
AS2863619 (free base)

> <ctcr_id>
15775

> <supplier_cmpd_id>
HY-126675

> <smiles>
Cc1nc2ccc(cc2[nH]1)n3c(nc4cnccc34)c5nonc5N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126675,"AS2863619 (free base)","AS2863619 (free base)"}

> <pdid>
PD125921

> <targets>
{CDK,STAT}

> <classes>
{Cell Cycle/DNA Damage,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -3.6607    4.2349    0.0000 N   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -0.3292    6.2312    0.0000 C   0  0
    1.1235    5.8791    0.0000 C   0  0
    2.1577    6.9656    0.0000 C   0  0
    1.7338    8.4045    0.0000 C   0  0
    0.2758    8.7569    0.0000 C   0  0
   -0.7584    7.6704    0.0000 C   0  0
    2.7686    9.4916    0.0000 C   0  0
    3.8027   10.5781    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 N   0  0
    0.0072   -7.5017    0.0000 C   0  0
   -1.2902   -8.2546    0.0000 F   0  0
    1.3076   -8.2492    0.0000 F   0  0
    0.0103   -9.0017    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  3  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
30366

> <plate>
HYCPK24634

> <well>
M22

> <supplier_cmpd_name>
GNF362

> <ctcr_id>
14213

> <supplier_cmpd_id>
HY-126750

> <smiles>
C[C@@H]1CN(Cc2cn[nH]c2c3ccc(cc3)C#N)CCN1c4ccc(cn4)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126750,GNF362,GNF362}

> <pdid>

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    7.8985   12.9374    0.0000 C   0  0
    7.4375   11.5100    0.0000 N   0  0
    8.4432   10.3970    0.0000 C   0  0
    7.9821    8.9696    0.0000 C   0  0
    6.5154    8.6551    0.0000 N   0  0
    5.5098    9.7682    0.0000 C   0  0
    5.9708   11.1956    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 O   0  0
    3.1904    2.6376    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 F   0  0
   -7.7988    1.4819    0.0000 F   0  0
    7.5992    3.5734    0.0000 N   0  0
    9.0668    3.8879    0.0000 C   0  0
   10.0746    2.7769    0.0000 C   0  0
   11.5407    3.0941    0.0000 C   0  0
   11.9990    4.5223    0.0000 O   0  0
   10.9912    5.6334    0.0000 C   0  0
    9.5252    5.3162    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 29 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
30367

> <plate>
HYCPK24639

> <well>
I22

> <supplier_cmpd_name>
Entrectinib

> <ctcr_id>
11490

> <supplier_cmpd_id>
HY-12678

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(cc(c1)F)F)NC1CCOCC1

> <pd_targets>
{SRC,KDR,AURKA,TNK2,MAP4K2,IGF1R,NTRK2,FGFR3,MST1R,PTK6,RET,ROS1,GRK5,PTK2,SLK,MAP4K5,JAK1,ALK,NTRK3,NTRK1,JAK3,CSF1R,AXL,STK3,FGFR1,PRKCG,HIPK2,BTK,FER,CLK4,FYN,TAOK1,MET,TBK1,LTK,KIT,LYN,BLK,PKN2,CD
K7,FLT1,JAK2,PRKAA1,RPS6KA3,LCK,AURKB,FLT3,DAPK3,CAMK1D,SYK,PLK4,INSR,ABL1,FLT4,MAP4K4,PRKCQ,FRK,CLK2,LRRK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","CMGC protein kinase group","CAM
K protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","Tyrosine protein kinase Ack family","STE protein kinase STE20 fam
ily","Tyrosine protein kinase InsR family","Tyrosine protein kinase Trk family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ret family","Tyrosin
e protein kinase Sev family","AGC protein kinase GRK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase Axl family","AGC protein kinase PKC family","CMGC protein kinase DYRK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Fer family","CMGC protein k
inase CLK family","Other protein kinase IKK family","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","CMGC protein kinase CDK family","CAMK protein kinase CAMK1 family","AGC protei
n kinase RSK family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Other protein kinase PLK family","Tyrosine protein kinase Abl family","TKL protein kinase LRRK family","STE
 protein kinase KHS subfamily","AGC protein kinase GRK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MST subfamily","AGC protein kinase P
KC alpha subfamily","CMGC protein kinase HIPK subfamily","Tyrosine protein kinase SrcA","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase AMPK subfamily","AG
C protein kinase RSK subfamily","STE protein kinase MSN subfamily","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Other protein kinases","STE20 family","G protein-coupled receptor kinases (GRKs)","
Protein kinase C (PKC) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CLK family","Protein kinase N (PKN) family","Cyclin-dependent kinase (CDK) family","CAMK-
like (CAMKL) family","RSK family","Death-associated kinase (DAPK) family","CAMK1 family","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Aurora 
kinase (Aur) family","KHS subfamily","GRK4 subfamily","SLK subfamily","MST subfamily","Alpha subfamily","HIPK subfamily","TAO subfamily","IKK family","CDK7 subfamily","AMPK subfamily","RSK subfamily",
"Polo-like kinase (PLK) family","MSN subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Ack
 family","Type II RTKs: Insulin receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth fa
ctor) receptor family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fak family","Janus kinase (JakA) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Fer family","Syk family","Abl family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Cell Cycle","Developmental Biology","Immune System","Neuronal System","Programmed Cell Death","Cellular responses to external stimuli"
,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Nervous system development","Sig
naling by GPCR","Infectious disease","Cytokine Signaling in Immune system","Signaling by Hippo","Transmission across Chemical Synapses","Innate Immune System","Signaling by Rho GTPases",Apoptosis,"Int
racellular signaling by second messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by VEGF","Generic Transcription Pathway","Signali
ng by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by FGFR in disease","Signaling by MST1","Mitotic G1 phase and G1/S transition","Axon guidance","GPCR downstream signalling","Leis
hmania infection","Interferon Signaling","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by SCF-KIT","HIV Infection","M Phase","Toll-like Recep
tor Cascades","Signaling by KIT in disease","RHO GTPase Effectors","Signaling by Insulin receptor","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","PIP3 activa
tes AKT signaling","Cellular Senescence","Signaling by PTK6","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","IGF1R signaling cascade","Signaling by FGFR3 in di
sease","G1 Phase","RET signaling","G alpha (q) signalling events","Parasite infection","Antiviral mechanism by IFN-stimulated genes","Signaling by NTRK3 (TRKC)","Interleukin-2 family signaling","Trans
criptional Regulation by VENTX","Signaling by FGFR1 in disease","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Host Interactions of HIV factors","Mitotic Metaphase and Ana
phase","Semaphorin interactions","Toll Like Receptor 4 (TLR4) Cascade","Drug resistance of KIT mutants","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","RHO GTPases act
ivate PKNs","HIV Life Cycle","VEGF ligand-receptor interactions","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence
 of ligand","G2/M Transition","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","G alpha (i) signalling events","PTEN Regulation","PTK6 promotes HIF1A stabilization",
"Signalling to ERKs","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-related events triggered by IGF1R","Activation of TRKA receptors","Signaling by FGFR3 point mutants in canc
er","Cyclin D associated events in G1","Leishmania phagocytosis","ISG15 antiviral mechanism","Activated NTRK3 signals through PI3K","Interleukin-15 signaling","FGFR1 mutant receptor activation","Traff
icking of AMPA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Sema4D in semaphorin signaling","MyD88-independent TLR4 cascade","Dasatinib-resistant KIT 
mutants","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates transcription of genes involved in BCR signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR lea
ding to receptor dimerization","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Visual phototransduction
","Regulation of PTEN stability and activity","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","FCGR3A-med
iated phagocytosis","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","Trafficking of GluR2-containing AMPA receptors","Nef and signal transduction","Separation of Sist
er Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","Transcription of the HIV genome","MAP kinase activ
ation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centr
osome","The phototransduction cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","ARMS-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","HIV Transcrip
tion Elongation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototran
sduction cascade","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1108743-60-7,1108743607,"1108743 60 7",NMS-E628,NMSE628,"NMS E628",RXDX-101,RXDX101,"RXDX 101","Entrectinib (RXDX-101)","Entrectinib (RXDX101)","Entrectinib (RXDX 101)",Rozlytrek,UNII-L5ORF0AN1I,UNII
L5ORF0AN1I,"UNII L5ORF0AN1I",L5ORF0AN1I,"Entrectinib (USAN:INN)","Rozlytrek (TN)",YMX,"Entrectinib, 95",Kinome_2659,Kinome2659,Kinome-2659,"Kinome 2659",Entrectinib(rxdx-101),Entrectinib(rxdx101),"Ent
rectinib(rxdx 101)","Entrectinib; NMS-E628","Entrectinib; NMSE628","Entrectinib; NMS E628","Entrectinib (JA",T3678,Entrectinib}

> <pdid>
PD012826

> <targets>
{"Trk receptor",ALK,ROS1,TrkA,TrkB,TrkC,Autophagy,ROS,"Trk Receptor"}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Autophagy,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25141092}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 N   0  0
    6.4949   -5.2543    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5627   -4.4996    0.0000 C   0  0
   -3.8791   -2.2197    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
 22 23  1  0
 23 24  2  3
 24 11  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 23  1  0
M  END
> <name>
CCI_2022

> <id>
30368

> <plate>
HYCPK24634

> <well>
A14

> <supplier_cmpd_name>
Glutaminase C-IN-1

> <ctcr_id>
8322

> <supplier_cmpd_id>
HY-12682

> <smiles>
CN(C)c1ccc(cc1Br)C2Nc3ccc4ccccc4c3C5=C2C(=O)CC(C)(C)C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LUTAMINASE CIN","Glutaminase C-IN-1","Glutaminase CIN1",311795-38-7,311795387,"Compound 968",CHEBI:60279,GLS-IN-968,GLSIN968,"GAC Inhibitor 968",MLS006011732,SCHEMBL2635251,CHEMBL2133369,DTXSID90389
215,GLS-968,GLS968,HMS3865C03,BCP18024,EX-A2335,EXA2335,"Glutaminase C-IN-1; Compound 968","Glutaminase CIN1; Compound 968",QC-219,QC219,AKOS000,T3964,5460,968}

> <pdid>
PD003685

> <targets>
{Glutaminase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{3099980}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 N   0  0
   -5.4984   -5.5497    0.0000 C   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 S   0  0
   -7.7381   -4.0910    0.0000 N   0  3
   -8.3463   -2.7198    0.0000 O   0  0
   -8.6219   -5.3030    0.0000 O   0  5
   -2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  4 18  1  0
M  CHG  2  15   1  17  -1
M  END
> <name>
CCI_2022

> <id>
30369

> <plate>
HYCPK24641

> <well>
M5

> <supplier_cmpd_name>
Tizoxanide

> <ctcr_id>
11313

> <supplier_cmpd_id>
HY-12687

> <smiles>
c1ccc(c(c1)C(=O)Nc1ncc(s1)[N+](=O)[O-])O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tizoxanide,173903-47-4,173903474,2-hydroxy-N-(5-nitrothiazol-2-yl)benzamide,2hydroxyN(5nitrothiazol2yl)benzamide,Desacetyl-nitazoxanide,Desacetylnitazoxanide,"Benzamide, 2-hydroxy-N-(5-nitro-2-thiazo
lyl)-","Benzamide, 2hydroxyN(5nitro2thiazolyl)",UNII-15KFG88UOJ,UNII15KFG88UOJ,"2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide","2hydroxyN(5nitro1,3thiazol2yl)benzamide",NSC-697856,NSC697856,15KFG88U
OJ,2-Hydroxy-N-(5-nitr,2HydroxyN(5nitr,T2279}

> <pdid>
PD012823

> <targets>
{Antiviral,Autophagy,Bacterial,HIV}

> <classes>
{Immunology/Inflammation,Anti-infection,Autophagy}

> <pubchem_cids>
{394397}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   12.2133   -0.2604    0.0000 C   0  0
   13.7133   -0.2469    0.0000 C   0  0
   12.9742   -1.4612    0.0000 C   0  0
   12.9846   -2.9620    0.0000 C   0  0
   11.6906   -3.7222    0.0000 N   0  0
   11.6988   -5.2222    0.0000 C   0  0
   10.4039   -5.9793    0.0000 C   0  0
    9.1007   -5.2366    0.0000 N   0  0
    9.0925   -3.7365    0.0000 C   0  0
   10.3874   -2.9794    0.0000 C   0  0
    7.8035   -5.9915    0.0000 C   0  0
    7.8092   -7.4915    0.0000 O   0  0
    6.5007   -5.2464    0.0000 C   0  0
    5.2032   -5.9990    0.0000 C   0  0
    3.9026   -5.2517    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.1971   -2.9990    0.0000 C   0  0
    6.4977   -3.7464    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
30370

> <plate>
HYCPK24634

> <well>
C4

> <supplier_cmpd_name>
Mitapivat

> <ctcr_id>
11821

> <supplier_cmpd_id>
HY-12689

> <smiles>
C1CC1CN1CCN(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2

> <pd_targets>
{PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
{}

> <broad_moa>
{"pyruvate kinase isozyme activator"}

> <synonyms>
{Mitapivat,PKR-IN-1,PKRIN1,1260075-17-9,1260075179,UNII-2WTV10SIKH,UNII2WTV10SIKH,2WTV10SIKH,AG-348,AG348,"PKM2 activator 1020",SCHEMBL2702716,CHEMBL4299940,GTPL10473,BCP19727,EX-A2626,EXA2626,s6508,"
PKR-IN-1; PKM2 activator 1020","PKRIN1; PKM2 activator 1020",ZINC140430983,CS-3895,CS3895,NCGC00386704-01,NCGC0038670401,NCGC00386704-02,NCGC0038670402,c,T4223}

> <pdid>
PD016563

> <targets>
{PKM2,Pyruvate Kinase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{59634741}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    3.3031   -3.1008    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0  2  0  0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 O   0  0
    0.0092    6.0025    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    1.0403   -4.4005    0.0000 C   0  0
    1.6413   -5.7609    0.0000 C   0  0
    0.5118   -6.7479    0.0000 C   0  0
   -0.7760   -5.9787    0.0000 C   0  0
   -0.4423   -4.5163    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  4  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END
> <name>
CCI_2022

> <id>
30371

> <plate>
HYCPK24644

> <well>
G6

> <supplier_cmpd_name>
R(+)-IAA-94

> <ctcr_id>
15677

> <supplier_cmpd_id>
HY-12693

> <smiles>
C[C@@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R(+)-Methylindazone,HY-12693,R(+)-IAA-94,R(+)-IAA-94}

> <pdid>
PD012821

> <targets>
{Chloride Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 62 68  0  0  1  0            999 V2000
    7.3451    8.5526    0.0000 C   0  0
    7.3433    7.0526    0.0000 C   0  0
    8.6417    6.2999    0.0000 C   0  0  2  0  0  0
    9.9419    7.0479    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0  1  0  0  0
    7.4100    4.0000    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
    7.4100    0.7000    0.0000 C   0  0
    6.1800    0.0000    0.0000 C   0  0  2  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
   -1.2647    3.1854    0.0000 O   0  0
   -1.2351    4.6859    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -2.4864    6.9630    0.0000 C   0  0  2  0  0  0
   -3.7717    7.7380    0.0000 O   0  0
   -5.0852    7.0137    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0  1  0  0  0
   -1.1433    9.1860    0.0000 O   0  0
   -2.4280    9.9618    0.0000 C   0  0  1  0  0  0
   -2.4016   11.4616    0.0000 C   0  0
   -3.6873   12.2344    0.0000 C   0  0  2  0  0  0
   -3.6577   13.7349    0.0000 O   0  0
   -2.3446   14.4600    0.0000 C   0  0
   -4.9993   11.5074    0.0000 C   0  0  1  0  0  0
   -6.2849   12.2802    0.0000 O   0  0
   -5.0258   10.0076    0.0000 C   0  0  2  0  0  0
   -6.3378    9.2807    0.0000 C   0  0
   -3.7402    9.2348    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  2  0  0  0
    1.4256    7.6306    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0  2  0  0  0
    4.9371   -9.0000    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  1
  7 12  1  0
 13 12  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  1  1
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 31 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 29  1  0
 27 39  1  0
 39 40  1  6
 39 41  1  0
 41 22  1  0
 20 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 50 49  1  1
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  2  3
 55 54  1  6
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 13  1  0
 55 59  1  0
 59 47  1  0
 59 50  1  0
 59 60  1  6
 53 61  1  0
 15 62  1  0
 62  7  1  0
M  END
> <name>
CCI_2022

> <id>
30372

> <plate>
HYCPK24636

> <well>
C11

> <supplier_cmpd_name>
Ivermectin B1a

> <ctcr_id>
5529

> <supplier_cmpd_id>
HY-126937

> <smiles>
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C/C=C(C)/[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O
)C)O2

> <pd_targets>
{ATP2A2,ATP2A1,ABCC1,ABCB1,ABCC2,GROES,GROL,ATP1A1,HSPD1,HSPE1,GLRA3,GABRB3,CHRNA7,P2RX4,P2RX7,ATP1A2,ATP1A3,GLRA1,GLRA2,GLRB,NR1H4,ABCB1A,ABCB1B,ADORA3,CHRM3,ADRA2A,SLC6A2,DRD3,SLC6A3,CHRM5,ADRA2C,CH
RM1,GLUCLX}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Other cytosolic protein","Ion channel","Transcription factor","Membrane receptor","Primary active transporter","Ligand-gated ion channel","Nuclear receptor","Famil
y A G protein-coupled receptor","Electrochemical transporter","P-type ATPase","ATP-binding cassette","Glycine receptor","GABA-A receptor","Nicotinic acetylcholine receptor","P2X receptor","Nuclear hor
mone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Calcium ATPase","ABCC subfamily","ABCB subfamily","Sodium potassium ATPase","Nicotinic acetyl
choline receptor alpha subunit","Nuclear hormone receptor subfamily 1 group H","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nuclear horm
one receptor subfamily 1 group H member 4","Adenosine receptor","Acetylcholine receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,"P-type ATPases","ATP-binding cassette transporter family","Ligand-gated ion channels","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily
 of solute carriers","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","ABCC subfamily","ABCB subfamily","P2C P-type ATPases","Glycine receptors","GABA<sub>A</sub> receptors","Nicotinic acetylcholine rece
ptors","P2X receptors","1H. Liver X receptor-like receptors","Adenosine receptors","Acetylcholine receptors (muscarinic)",Adrenoceptors,"SLC6 neurotransmitter transporter family","Dopamine receptors",
Na<sup>+</sup>/K<sup>+</sup>-ATPases,"Monoamine transporter subfamily"}

> <pathway_reactome>
{Hemostasis,Metabolism,Disease,"Neuronal System","Signal Transduction","Platelet homeostasis","Metabolism of lipids","Abacavir transport and metabolism","Disorders of transmembrane transporters","Infe
ctious disease","Transmission across Chemical Synapses","Signaling by GPCR","Platelet calcium homeostasis","Fatty acid metabolism","Abacavir transmembrane transport","ABC transporter disorders","SARS-
CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Metabolism of steroids","GPCR ligand binding","SLC transporter disorders","Reduction of cytoso
lic Ca++ levels","Arachidonic acid metabolism","Defective ABCC2 causes DJS","Potential therapeutics for SARS","GABA receptor activation","Acetylcholine binding and downstream events","Cell recruitment
 (pro-inflammatory response)","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-d
ystonia infantile (PKDYS)","Leishmania parasite growth and survival","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Postsynaptic nicotinic acetylcholine receptors","Purinergic signaling in leishman
iasis infection","Synthesis of bile acids and bile salts","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection"
,"Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Adenosine P1 receptors","Muscarinic acetylcholine recepto
rs",Adrenoceptors,"Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CHRNA7,P2RX7}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{IVERMECTIN,"Ivermectin B1a",70288-86-7,70288867,"Dihydroavermectin B1a","22,23-Dihydroavermectin B1a","22,23Dihydroavermectin B1a","avermectin H2B1a",UNII-91Y2202OUW,UNII91Y2202OUW,71827-03-7,7182703
7,"Ivermectin Component B1a",CHEBI:63941,91Y2202OUW,"5-O-demethyl-22,23-dihydroavermectin A1a","5Odemethyl22,23dihydroavermectin A1a","C48H74O14 (",T1131,Prestw-156,Ivermectin}

> <pdid>
PD129995

> <targets>
{Parasite,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
{6321424}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 Cl  0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 Br  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
 22 23  1  0
 23  4  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
30373

> <plate>
HYCPK24641

> <well>
K13

> <supplier_cmpd_name>
KSI-3716

> <ctcr_id>
15324

> <supplier_cmpd_id>
HY-12703

> <smiles>
CC(=O)C1=C(Nc2ccc(Cl)cc2)Nc3c(Br)ccc(Cl)c3C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12703,KSI-3716,KSI-3716}

> <pdid>
PD125916

> <targets>
{Autophagy,c-Myc}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    0.0174   -4.4691    0.0000 C   0  0
   -2.6153   -4.4693    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  8 12  1  0
  8 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  3 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
M  END
> <name>
CCI_2022

> <id>
30374

> <plate>
HYCPK24642

> <well>
F16

> <supplier_cmpd_name>
ITD-1

> <ctcr_id>
11886

> <supplier_cmpd_id>
HY-12704

> <smiles>
N1C(=C(C(C2=C1CC(CC2=O)(C)C)c1ccc(cc1)c1ccccc1)C(=O)OCC)C

> <pd_targets>
{TGFBR2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGF-beta Receptor Complex in Cancer","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphor
ylation Motif Mutants in Cancer"}

> <broad_targets>
{TGFBR2}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{TD,ITD-1,ITD1,1099644-42-4,1099644424,"ITD 1",1409968-46-2,1409968462,(+)-ITD-1,(+)ITD1,SCHEMBL3239096,AOB6123,EX-A551,EXA551,BCP15865,BCP29917,MFCD28133391,s6713,AKOS024458480,CS-4939,CS4939,"ITD-1,
 (+)-","ITD1, (+)",NCGC00347947-01,NCGC0034794701,NCGC00347947-06,NCGC0034794706,AC-31410,AC31410,AK546995,AS-16936,AS16936,DA-47883,DA47883,HY-12704,HY12704,FT-0748096,FT0748096,J3,T2273}

> <pdid>
PD012819

> <targets>
{TGF¦Â,TGF-² Receptor}

> <classes>
{Stem Cells,TGF-beta/Smad}

> <pubchem_cids>
{44135961}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
   12.8907   -2.6239    0.0000 Cl  0  0
   10.3899    1.5198    0.0000 C   0  0
    9.0920    0.7680    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2060   -2.9917    0.0000 C   0  0
    3.9107   -3.7483    0.0000 C   0  0
    3.9183   -5.2483    0.0000 C   0  0
    5.2211   -5.9917    0.0000 C   0  0
    6.5163   -5.2352    0.0000 C   0  0
    6.5088   -3.7352    0.0000 C   0  0
    5.2318   -7.4925    0.0000 C   0  0
    6.5356   -8.2341    0.0000 O   0  0
    3.9379   -8.2513    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 10  1  0
 21 17  2  0
  8 22  1  0
 22 23  1  0
 23  5  1  0
 22 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
30375

> <plate>
HYCPK24637

> <well>
J5

> <supplier_cmpd_name>
Iptacopan (hydrochloride)

> <ctcr_id>
14721

> <supplier_cmpd_id>
HY-127105A

> <smiles>
Cl.CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LNP023 (hydrochloride)",HY-127105A,"Iptacopan (hydrochloride)","Iptacopan (hydrochloride)"}

> <pdid>
PD126935

> <targets>
{Complement System}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.1988   -1.5013    0.0000 C   0  0
   -5.1958   -3.0013    0.0000 C   0  0
   -6.4933   -3.7540    0.0000 C   0  0
   -7.7939   -3.0066    0.0000 C   0  0
   -9.0914   -3.7593    0.0000 F   0  0
   -7.7969   -1.5066    0.0000 C   0  0
   -6.4994   -0.7540    0.0000 C   0  0
   -6.5025    0.7460    0.0000 F   0  0
   -6.4902   -5.2547    0.0000 C   0  0
   -5.1909   -6.0042    0.0000 C   0  0
   -5.1902   -7.5042    0.0000 C   0  0
   -6.4889   -8.2548    0.0000 C   0  0
   -7.7883   -7.5054    0.0000 C   0  0
   -7.7889   -6.0054    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
30376

> <plate>
HYCPK24634

> <well>
M16

> <supplier_cmpd_name>
NDI-091143

> <ctcr_id>
14208

> <supplier_cmpd_id>
HY-127111

> <smiles>
COC(=O)c1cc(Cl)c(O)c(c1)S(=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-127111,NDI-091143,NDI-091143}

> <pdid>
PD125914

> <targets>
{ATP Citrate Lyase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.1847   -6.2530    0.0000 N   0  0
   -0.7948   -7.6233    0.0000 C   0  0
   -0.1846   -8.9924    0.0000 C   0  0
   -1.0662  -10.2059    0.0000 C   0  0
   -2.5580  -10.0491    0.0000 C   0  0
   -3.1681   -8.6788    0.0000 C   0  0
   -2.2866   -7.4665    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 16 24  1  0
 24 12  1  0
 24 25  1  1
 26 25  1  1
 26  5  1  0
 26 10  1  0
M  END
> <name>
CCI_2022

> <id>
30377

> <plate>
HYCPK24637

> <well>
C10

> <supplier_cmpd_name>
Yohimbine

> <ctcr_id>
16032

> <supplier_cmpd_id>
HY-12715

> <smiles>
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12715,Yohimbine,Yohimbine}

> <pdid>
PD001539

> <targets>
{Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.0987    0.7502    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 N   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
 16  3  1  0
M  END
> <name>
CCI_2022

> <id>
30378

> <plate>
HYCPK24634

> <well>
O14

> <supplier_cmpd_name>
Apraclonidine (hydrochloride)

> <ctcr_id>
14232

> <supplier_cmpd_id>
HY-12720A

> <smiles>
Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ALO 2145",HY-12720A,"Apraclonidine (hydrochloride)","Apraclonidine (hydrochloride)"}

> <pdid>
PD009614

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
   10.3683  -10.5272    0.0000 C   0  0
    9.0720   -9.7724    0.0000 N   0  0
    9.0765   -8.2716    0.0000 C   0  0
    7.7795   -7.5165    0.0000 C   0  0
    7.7840   -6.0157    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    7.7705  -10.5181    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 18 23  2  0
 23 13  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
  2 26  1  0
M  END
> <name>
CCI_2022

> <id>
30379

> <plate>
HYCPK24641

> <well>
L18

> <supplier_cmpd_name>
ML324

> <ctcr_id>
13481

> <supplier_cmpd_id>
HY-12725

> <smiles>
CN(CCCNC(=O)c1ccc(c2cc(O)c3c(cccn3)c2)cc1)C

> <pd_targets>
{KDM4E,L3MBTL1,UBE2N,BCL2A1,KDM4A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein",Eraser,Reader,Aminoacyltransferase,"Lysine demethylase","Methyl-lysine/arginine binding protein","Jumonji domain-containing","MBT domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","DNA Repair","RNA Polymerase II Transcription","Innate Immune System","DNA Double-Strand Break Repair","Generic Transcription Pathway","Toll-like Rec
eptor Cascades","DNA Double Strand Break Response","Transcriptional Regulation by TP53","Toll Like Receptor 4 (TLR4) Cascade","Recruitment and ATM-mediated phosphorylation of repair and signaling prot
eins at DNA double strand breaks","Regulation of TP53 Activity","MyD88-independent TLR4 cascade","Regulation of TP53 Activity through Methylation","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex r
ecruitment mediated by RIP1"}

> <broad_targets>
{KDM4A}

> <broad_moa>
{"histone lysine demethylase inhibitor"}

> <synonyms>
{ML324,1222800-79-4,1222800794,ML-324,N-(3-(Dimethylamino)propyl)-4-(8-hydroxyquinolin-6-yl)benzamide,N(3(Dimethylamino)propyl)4(8hydroxyquinolin6yl)benzamide,N-(3-(dimethylamino)propyl)-4-(8-hydroxyq
uinolin-6-yl)benzamide,N(3(dimethylamino)propyl)4(8hydroxyquinolin6yl)benzamide,Ml234,MLS002391556,"Benzamide, N-(3-(dimethylamino)propyl)-4-(8-hydroxy-6-quinolinyl)-","Benzamide, N(3(dimethylamino)pr
opyl)4(8hydroxy6quinolinyl)",N-(3-(d,N(3(d,T6593}

> <pdid>
PD010259

> <targets>
{JMJD2,CMV,Histone Demethylase,HSV}

> <classes>
{Chromatin/Epigenetic,Anti-infection,Epigenetics}

> <pubchem_cids>
{44143209}

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 N   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -7.7919   -3.0132    0.0000 O   0  0
   -9.0994   -0.7676    0.0000 C   0  0
  -10.3973   -1.5196    0.0000 C   0  0
  -11.6975   -0.7717    0.0000 C   0  0
  -11.6999    0.7283    0.0000 C   0  0
  -10.4021    1.4804    0.0000 C   0  0
   -9.1018    0.7325    0.0000 C   0  0
  -12.9994    1.4793    0.0000 C   0  0
  -14.2985    0.7295    0.0000 O   0  0
  -12.9996    2.9801    0.0000 O   0  0
  -14.2983    3.7307    0.0000 C   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1974    2.9959    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
30380

> <plate>
HYCPK24634

> <well>
N22

> <supplier_cmpd_name>
Lotamilast

> <ctcr_id>
11834

> <supplier_cmpd_id>
HY-12740

> <smiles>
CNc1nc2cc(c(cc2c(n1)c1cc(ccc1)NC(=O)c1ccc(cc1)C(=O)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Lotamilast,947620-48-6,947620486,E-6005,E6005,RVT-501,RVT501,UNII-TO043KKB9C,UNIITO043KKB9C,TO043KKB9C,"Lotamilast (USAN)","Lotamilast (USAN/INN)",SCHEMBL369445,CHEMBL3989967,BCP25249,EX-A1382,EXA138
2,MFCD28502071,ZINC113676839,CS-7517,CS7517,DB12776,SB16962,AS-52366,AS52366,HY-12740,HY12740,D11305,Q272900,T3987}

> <pdid>
PD058770

> <targets>
{PDE4,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24864553}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 N   0  0
   -0.0079   -6.0003    0.0000 N   0  0
   -1.3071   -9.7511    0.0000 C   0  0
   -2.6049  -10.5032    0.0000 C   0  0
   -2.6026  -12.0032    0.0000 C   0  0
   -1.3024  -12.7512    0.0000 C   0  0
   -0.0045  -11.9991    0.0000 C   0  0
   -0.0068  -10.4991    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
30381

> <plate>
HYCPK24644

> <well>
M10

> <supplier_cmpd_name>
LDN-212320

> <ctcr_id>
15716

> <supplier_cmpd_id>
HY-12741

> <smiles>
Cc1ccccc1CSc2ccc(nn2)c3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LDN-0212320,OSU-0212320,HY-12741,LDN-212320,LDN-212320}

> <pdid>
PD012817

> <targets>
{EAAT2}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.2952   -5.2556    0.0000 C   0  0
    2.1612   -5.7555    0.0000 O   0  0
   -0.0043   -6.0064    0.0000 C   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -1.3042   -8.2581    0.0000 C   0  0
   -1.3047   -9.7589    0.0000 C   0  0
   -2.6042  -10.5098    0.0000 C   0  0
   -2.6046  -12.0106    0.0000 C   0  0
   -3.9041  -12.7614    0.0000 C   0  0
   -3.9046  -14.2614    0.0000 C   0  0
    1.2956   -3.7547    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5030    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8935   -3.7569    0.0000 C   0  0
    3.8914   -5.2577    0.0000 N   0  0
    5.1020   -6.1216    0.0000 C   0  0
    4.6336   -7.5466    0.0000 C   0  0
    3.1336   -7.5415    0.0000 C   0  0
    2.6749   -6.1134    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 18 23  1  0
 23 24  2  0
 24 15  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
CCI_2022

> <id>
30382

> <plate>
HYCPK24634

> <well>
E6

> <supplier_cmpd_name>
Genz-123346 (free base)

> <ctcr_id>
11823

> <supplier_cmpd_id>
HY-12744

> <smiles>
C(=O)(CCCCCCCC)N[C@@H]([C@H](O)c1cc2c(OCCO2)cc1)CN1CCCC1

> <pd_targets>
{UGCG}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Ceramide turnover","Ceramide glucosyltransferase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Glycosphingolipid metabolism"}

> <broad_targets>
{UGCG}

> <broad_moa>
{"glucosylceramidase inhibitor"}

> <synonyms>
{"ENZ-123346 FREE BAS","ENZ123346 FREE BAS","ENZ 123346 FREE BAS",Genz-123346,Genz123346,"Genz 123346",491833-30-8,491833308,"491833 30 8","Genz-123346 free base","Genz123346 free base","Genz 123346 f
ree base","Genz-123346 (free base)","Genz123346 (free base)","Genz123346 (free"}

> <pdid>
PD009396

> <targets>
{GL1 synthase,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{23652732}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    4.4165   -3.9867    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 N   0  0
    8.8224   -3.0588    0.0000 C   0  0
    9.8252   -4.1754    0.0000 C   0  0
   11.2939   -3.8661    0.0000 C   0  0
   11.8826   -2.5003    0.0000 C   0  0
   13.3744   -2.6571    0.0000 N   0  0
   13.6858   -4.1236    0.0000 C   0  0
   14.9849   -4.8736    0.0000 C   0  0
   14.9849   -6.3736    0.0000 C   0  0
   13.6859   -7.1236    0.0000 C   0  0
   12.3868   -6.3736    0.0000 C   0  0
   12.3868   -4.8736    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 17  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
30383

> <plate>
HYCPK24641

> <well>
L20

> <supplier_cmpd_name>
DC-05

> <ctcr_id>
15334

> <supplier_cmpd_id>
HY-12746

> <smiles>
OC(CNCCc1c[nH]c2ccccc12)Cn3c4ccccc4c5ccccc35

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12746,DC-05,DC-05}

> <pdid>
PD039464

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 C   0  0
    2.6029    2.9978    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.3452    0.0183    0.0000 O   0  0
   -4.8823    2.5608    0.0000 N   0  0
   -6.3600    2.3926    0.0000 C   0  0
   -6.9656    3.7649    0.0000 C   0  0  1  0  0  0
   -5.8476    4.7650    0.0000 C   0  0
   -4.5510    4.0107    0.0000 O   0  0
   -7.4030    5.1998    0.0000 O   0  0
   -7.9564    2.6387    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.4137    7.0746    0.0000 C   0  0
   -3.8804    7.3799    0.0000 C   0  0
   -4.8801    6.2616    0.0000 F   0  0
   -4.3495    8.8047    0.0000 F   0  0
   -5.3488    7.6863    0.0000 F   0  0
   -1.2955    8.0744    0.0000 N   0  0
    0.0009    7.3198    0.0000 N   0  0
   -0.3161    5.8537    0.0000 C   0  0
    0.6771    4.7296    0.0000 C   0  0
   -0.3115    2.9665    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 14 17  1  6
 14 18  1  0
  9 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
 19 31  1  0
 31  7  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34  2  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
30384

> <plate>
HYCPK24644

> <well>
A11

> <supplier_cmpd_name>
AZD3965

> <ctcr_id>
13437

> <supplier_cmpd_id>
HY-12750

> <smiles>
O=c1n(C(C)C)c2c(c(C(=O)N3C[C@@](CO3)(O)C)c(Cc3c(C(F)(F)F)[nH]nc3C)s2)c(=O)n1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZD396,AZD3965,1448671-31-5,1448671315,AZD-3965,"AZD 3965",UNII-39OM5Y4K2F,UNII39OM5Y4K2F,39OM5Y4K2F,733809-45-5,733809455,SCHEMBL2875156,GTPL10605,EX-A806,EXA806,"AZD 3965 (WHO-DD)","AZD 3965 (WHODD)
",HMS3873L03,BCP09948,BCP17734,NSC787047,s7339,ZINC38662649,CCG-269813,CCG269813,NSC-787047,NCGC00415059-01,NCGC0041505901,AC-33040,AC33040,AK316257,T3210}

> <pdid>

> <targets>
{MCT1,Monocarboxylate Transporter}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{10369242}

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
    6.3990    2.2474    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -6.5151    8.2330    0.0000 O   0  0
   -7.8111    7.4763    0.0000 C   0  0
   -9.1150    8.2195    0.0000 C   0  0
  -10.4111    7.4627    0.0000 N   0  0
  -11.7143    8.2055    0.0000 C   0  0
  -10.4033    5.9627    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 21 28  1  0
 28 29  2  0
 29 18  1  0
M  END
> <name>
CCI_2022

> <id>
30385

> <plate>
HYCPK24637

> <well>
B5

> <supplier_cmpd_name>
Trimethobenzamide (hydrochloride)

> <ctcr_id>
16031

> <supplier_cmpd_id>
HY-12751A

> <smiles>
Cl.COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ro 2-9578",HY-12751A,"Trimethobenzamide (hydrochloride)","Trimethobenzamide (hydrochloride)"}

> <pdid>
PD009863

> <targets>
{Dopamine Receptor,Influenza Virus}

> <classes>
{Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    9.0982   -3.7435    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
   11.6964   -3.7477    0.0000 C   0  0
   11.6940   -5.2477    0.0000 C   0  0
   10.3938   -5.9956    0.0000 C   0  0
    9.0960   -5.2436    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
30386

> <plate>
HYCPK24634

> <well>
A10

> <supplier_cmpd_name>
ML228

> <ctcr_id>
14051

> <supplier_cmpd_id>
HY-12754

> <smiles>
C(Nc1nc(nnc1c2ccccc2)c3ccccn3)c4ccc(cc4)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CID-46742353,HY-12754,ML228,ML228}

> <pdid>
PD015924

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2833   -6.2019    0.0000 C   0  0
    1.8954   -4.8324    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -3.7332   -0.7122    0.0000 O   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.3268   -3.8321    0.0000 C   0  0
   -6.2427   -5.0200    0.0000 C   0  0
   -5.9324   -2.4598    0.0000 C   0  0
   -4.1132   -4.7137    0.0000 C   0  0
   -4.9598   -5.9520    0.0000 C   0  0
   -2.6209   -4.8655    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 14  1  0
 18 19  1  0
 18 20  1  0
  6 21  1  0
M  END
> <name>
CCI_2022

> <id>
30387

> <plate>
HYCPK24637

> <well>
B7

> <supplier_cmpd_name>
A-836339

> <ctcr_id>
14641

> <supplier_cmpd_id>
HY-12761

> <smiles>
COCCN1C(=C(C)S/C/1=N\C(=O)C2C(C)(C)C2(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12761,A-836339,A-836339}

> <pdid>
PD019047

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    7.3535    1.3069    0.0000 C   0  0
    5.8535    1.3037    0.0000 O   0  0
    5.1051    0.0028    0.0000 C   0  0
    4.6724   -1.3659    0.0000 C   0  0
    6.1220   -1.7517    0.0000 O   0  0
    6.5078   -0.3021    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 N   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  3  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
30388

> <plate>
HYCPK24643

> <well>
L3

> <supplier_cmpd_name>
GNE-317

> <ctcr_id>
12220

> <supplier_cmpd_id>
HY-12763

> <smiles>
COC1(COC1)c1c(C)c2c(s1)c(nc(n2)c1cnc(N)nc1)N1CCOCC1

> <pd_targets>
{MTOR,PIK3CA}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Signali
ng by FGFR in disease","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Regulation of TP53 Expression and Degradat
ion","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE31,GNE-317,GNE317,1394076-92-6,1394076926,CHEMBL2178608,SCHEMBL19183441,"GNE 317","GNE317; GNE 317",BCP23939,EX-A1558,EXA1558,BDBM50398399,s7798,ZINC72316319,CCG-268819,CCG268819,CS-3961,CS3961,NCG
C00481572-02,NCGC0048157202,BS-15486,BS15486,HY-12763,HY12763,B4991,A13992,T6845}

> <pdid>
PD012812

> <targets>
{PI3K,PI3K/mTOR,mTOR}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{70676303}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
M  END
> <name>
CCI_2022

> <id>
30389

> <plate>
HYCPK24639

> <well>
F8

> <supplier_cmpd_name>
6-OAU

> <ctcr_id>
12740

> <supplier_cmpd_id>
HY-12764

> <smiles>
CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1

> <pd_targets>
{GPR84}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-OAU,6OAU,83797-69-7,83797697,GTPL5846,6-n-octylaminouracil,6noctylaminouracil,"6-(octylamino)-1H-pyrimidine-2,4-dione","6(octylamino)1Hpyrimidine2,4dione","2,4(1H,3H)-Pyrimidinedione, 6-(octylamino
)-","2,4(1H,3H)Pyrimidinedione, 6(octylamino)",CHEMBL3827832,"6-(Octylamino)-2,4(1H,3H)-pyrimidinedione","6(Octylamino)2,4(1H,3H)pyrimidinedione","6-n-octyl aminouracil","6noctyl aminouracil",SCHEMBL1
7375502,GTPL-5846,AOB5,T2036}

> <pdid>
PD017728

> <targets>
{GPR84}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein}

> <pubchem_cids>
{10354234}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.6531  -10.0886    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6931   -6.3225    0.0000 O   0  0
   -3.6915   -7.4420    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.3032   -3.9893    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2478   -4.6992    0.0000 O   0  0
    3.7156   -5.0084    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
M  END
> <name>
CCI_2022

> <id>
30390

> <plate>
HYCPK24646

> <well>
A13

> <supplier_cmpd_name>
IC261

> <ctcr_id>
4966

> <supplier_cmpd_id>
HY-12774

> <smiles>
COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1

> <pd_targets>
{LMNA,PMP22,THPO,CSNK1D,FTL,CYP2C19,NFO,LEF,BLM,HPGD,HIF1A,ALDH1A1,CYP2C9,CSNK1E,CHRM1,CYP3A4,CSNK1A1,MAPT,TP53,GMNN,CYP1A2,MAPK1}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Kinase,"Cytochrome P450",Hydrolase,Protease,Oxidoreductase,"Family A G prote
in-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","CK1 protein kinase 
group","Cytochrome P450 family 2C","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase CK1 family",
"Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase E
RK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","CK1: Casein kinase 1","CYP2 family: drug metabolising subset","Prostaglandin synthases"
,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","ER
K subfamily"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Hemostasis,"Vesicle-mediated transport",Metabolism,Disease,"DNA Repair","Cellular responses to external stimuli","Signal Transduction","Neuronal System","Immune S
ystem",Mitotic,"Nervous system development","Platelet activation","signaling and aggregation","Membrane Trafficking","Biological oxidations","Infectious disease","DNA Double-Strand Break Repair","Meta
bolism of lipids","Cellular responses to stress","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","Cell Cy
cle Checkpoints","Innate Immune System","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Mitotic G2-G2/M phases","trans-Golgi Network
 Vesicle Budding","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular r
esponse to hypoxia","GPCR ligand binding","Signaling by WNT in cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transi
tion","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","G2/M Transition","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","Uptake and function of anth
rax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Signaling by AMER1 mutants","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","G1/S Transiti
on","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Anaphase","Centrosome maturation",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Amine ligand-binding
 receptors","Biosynthesis of maresins","Truncations of AMER1 destabilize the destruction complex","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Activation of the pre-r
eplicative complex","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","CYP2E1 reac
tions","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Stabilization of p53","Aromatic 
amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologo
us DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CSNK1A1,CSNK1D,CSNK1E,CSNK1G2}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{8661152,186611-52-9,186611529,"3-((2,4,6-trimethoxyphenyl)methylidene)-1H-indol-2-one","3((2,4,6trimethoxyphenyl)methylidene)1Hindol2one",IC-261,IC261,SU5607,"(E)-3-(2,4,6-trimethoxybenzylidene)indol
in-2-one","(E)3(2,4,6trimethoxybenzylidene)indolin2one","1,3-Dihydro-3-((2,4,6-trimethoxyphenyl)methylene)-2H-indol-2-one","1,3Dihydro3((2,4,6trimethoxyphenyl)methylene)2Hindol2one",Maybridge3_000754,
Maybridge3000754,Maybridge3-000754,"Maybridge3 000754",CHEMBL576349,GTPL5985,3,T2440,"EMD 400090",400090}

> <pdid>
PD002683

> <targets>
{"Casein Kinase"}

> <classes>
{}

> <pubchem_cids>
{3674}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8092   -4.6676    0.0000 C   0  0
   -6.2798   -4.9368    0.0000 C   0  0
   -6.7828   -6.3500    0.0000 C   0  0
   -5.8105   -7.4922    0.0000 C   0  0
   -4.3352   -7.2212    0.0000 C   0  0
   -3.8322   -5.8081    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 N   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
30391

> <plate>
HYCPK24644

> <well>
B4

> <supplier_cmpd_name>
L-779450

> <ctcr_id>
11453

> <supplier_cmpd_id>
HY-12787

> <smiles>
Oc1c(Cl)ccc(c1)c1c([nH]c(n1)c1ccccc1)c1ccncc1

> <pd_targets>
{RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","MAPK1/MAPK3 signaling","Signaling by NTRKs","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","Nega
tive regulation of MAPK pathway","Signalling to ERKs","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{77945,303727-31-3,303727313,L-779450,L779450,2-chloro-5-(2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl)phenol,2chloro5(2phenyl5(pyridin4yl)1Himidazol4yl)phenol,"L-779,450","L779,450",2-chloro-5-(2-pheny
l-5-pyridin-4-yl-1H-imidazol-4-yl)phenol,2chloro5(2phenyl5pyridin4yl1Himidazol4yl)phenol,CHEMBL373011,2-Chloro-5-(2-phenyl-5-(4-pyridinyl)-1H-imidazol-4-yl)phenol,2Chloro5(2phenyl5(4pyridinyl)1Himidaz
ol4yl)phenol,C20H14ClN,T1953}

> <pdid>
PD012811

> <targets>
{Raf,Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{9950176}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.4239   -7.5729    0.0000 O   0  0
    3.6386   -6.6927    0.0000 C   0  0
    5.0079   -7.3050    0.0000 O   0  0
    3.4831   -5.2000    0.0000 C   0  0
    2.1153   -4.5884    0.0000 C   0  0  1  0  0  0
    0.8163   -5.3384    0.0000 C   0  0
   -0.2984   -4.3347    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0982    3.7435    0.0000 C   0  0
  -10.4506    3.1246    0.0000 C   0  0
  -11.4526    4.2409    0.0000 C   0  0
  -10.7005    5.5388    0.0000 C   0  0
   -9.2338    5.2246    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2440    0.0000 C   0  0
   -7.7981    5.9948    0.0000 F   0  0
   -5.2003    5.9937    0.0000 F   0  0
   -6.4989    6.7440    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 20 26  1  0
 26 27  2  0
 27 17  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 14 32  1  0
 32 33  2  0
 33  8  1  0
 33 11  1  0
M  END
> <name>
CCI_2022

> <id>
30392

> <plate>
HYCPK24639

> <well>
N4

> <supplier_cmpd_name>
Etrasimod

> <ctcr_id>
15080

> <supplier_cmpd_id>
HY-12789

> <smiles>
OC(=O)C[C@H]1CCc2c1[nH]c3ccc(OCc4ccc(C5CCCC5)c(c4)C(F)(F)F)cc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APD334,HY-12789,Etrasimod,Etrasimod}

> <pdid>
PD025643

> <targets>
{LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.3408   -4.2142    0.0000 C   0  0
   -1.8408   -4.2089    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 N   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  2  0
 24 12  1  0
M  END
> <name>
CCI_2022

> <id>
30393

> <plate>
HYCPK24643

> <well>
L9

> <supplier_cmpd_name>
Vps34-PIK-III

> <ctcr_id>
11500

> <supplier_cmpd_id>
HY-12794

> <smiles>
Nc1ncc(c(n1)CC1CC1)c1ccnc(Nc2ccncc2)n1

> <pd_targets>
{PIK3C3,PIK3CG,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases","Phosphatidylinositol 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Phospholipid me
tabolism","Signaling by Interleukins","Insulin receptor signalling cascade","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","Synthesis of PIPs at the plasm
a membrane","Interleukin receptor SHC signaling","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IKII,PIK-III,PIKIII,1383716-40-2,1383716402,Vps34-PIK-III,Vps34PIKIII,CHEMBL3781415,"4'-(Cyclopropylmethyl)-N~2~-(Pyridin-4-Yl)-4,5'-Bipyrimidine-2,2'-Diamine","4'(Cyclopropylmethyl)N~2~(Pyridin4Yl)4
,5'Bipyrimidine2,2'Diamine","4'-(CYCLOPROPYLMETHYL)-N2-(PYRIDIN-4-YL)-(4,5'-BIPYRIMIDINE)-2,2'-DIAMINE","4'(CYCLOPROPYLMETHYL)N2(PYRIDIN4YL)(4,5'BIPYRIMIDINE)2,2'DIAMINE",VPS34-IN2,VPS34IN2,4ph4,Vps34
-PIK-III?,Vps34PIKIII?,GTPL9379,SCHEMBL,T6945}

> <pdid>
PD071608

> <targets>
{Autophagy,PI3K,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä,Vps34}

> <classes>
{PI3K/Akt/mTOR signaling,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{67983123}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    8.7974   -1.0674    0.0000 Cl  0  0
    6.2966   -4.8284    0.0000 N   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 13 23  1  0
 23 24  2  0
 24 10  1  0
M  END
> <name>
CCI_2022

> <id>
30394

> <plate>
HYCPK24644

> <well>
C9

> <supplier_cmpd_name>
Raxatrigine hydrochloride

> <ctcr_id>
16182

> <supplier_cmpd_id>
HY-12796A

> <smiles>
Cl.NC(=O)[C@@H]1CC[C@@H](N1)c2ccc(OCc3ccccc3F)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GSK-1014802 hydrochloride","CNV1014802 (hydrochloride)",HY-12796A,"Raxatrigine hydrochloride","Raxatrigine hydrochloride"}

> <pdid>
PD016525

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -2.5951   -6.0101    0.0000 C   0  0
   -2.5973   -7.5101    0.0000 O   0  0
   -1.2948   -5.2624    0.0000 O   0  0
   -7.7912   -6.0076    0.0000 C   0  0
   -9.0907   -5.2584    0.0000 F   0  0
   -7.7906   -7.5076    0.0000 F   0  0
   -9.0898   -6.7582    0.0000 F   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  6 23  2  0
 23  2  1  0
M  END
> <name>
CCI_2022

> <id>
30395

> <plate>
HYCPK24637

> <well>
B15

> <supplier_cmpd_name>
AF38469

> <ctcr_id>
14636

> <supplier_cmpd_id>
HY-12802

> <smiles>
Cc1cccc(NC(=O)c2ccc(cc2C(=O)O)C(F)(F)F)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12802,AF38469,AF38469}

> <pdid>
PD063382

> <targets>
{Neurotensin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 S   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8056    3.8680    0.0000 N   0  0
    3.3371    5.2921    0.0000 C   0  0
    1.8371    5.2869    0.0000 C   0  0
    1.0826    6.5833    0.0000 C   0  0
    1.8281    7.8849    0.0000 C   0  0
    3.3281    7.8902    0.0000 C   0  0
    4.0826    6.5937    0.0000 C   0  0
    1.3786    3.8595    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3115   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  7 12  1  0
 12  4  1  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  1  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 17 25  1  0
 25 26  2  3
 26  1  1  0
M  END
> <name>
CCI_2022

> <id>
30396

> <plate>
HYCPK24634

> <well>
G14

> <supplier_cmpd_name>
VAS2870

> <ctcr_id>
11863

> <supplier_cmpd_id>
HY-12804

> <smiles>
C12=C(SC3=NC4=C(C=CC=C4)O3)N=CN=C1N(CC5=CC=CC=C5)N=N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VAS2870,722456-31-7,722456317,"VAS 2870",VAS-2870,"2-(3-benzyltriazolo(4,5-d)pyrimidin-7-yl)sulfanyl-1,3-benzoxazole","2(3benzyltriazolo(4,5d)pyrimidin7yl)sulfanyl1,3benzoxazole","7-(2-Benzoxazolylth
io)-3-(phenylmethyl)-3H-1,2,3-triazolo(4,5-d)pyrimidine","7(2Benzoxazolylthio)3(phenylmethyl)3H1,2,3triazolo(4,5d)pyrimidine",SCHEMBL2027831,CHEMBL4210329,HMS3872I13,BCP29113,EX-A3816,EXA3816,ZINC,T43
59}

> <pdid>
PD040110

> <targets>
{NADPH oxidase (NOX),NADPH Oxidase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4058452}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
 17  4  1  0
M  END
> <name>
CCI_2022

> <id>
30397

> <plate>
HYCPK24634

> <well>
E18

> <supplier_cmpd_name>
ML171

> <ctcr_id>
14108

> <supplier_cmpd_id>
HY-12805

> <smiles>
CC(=O)c1ccc2Sc3ccccc3Nc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2-Acetylphenothiazine,2-APT,HY-12805,ML171,ML171}

> <pdid>
PD010252

> <targets>
{NADPH Oxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    5.0901   15.0009    0.0000 N   0  0
    6.3954   14.2617    0.0000 C   0  0
    6.4088   12.7610    0.0000 C   0  0
    7.7148   12.0214    0.0000 N   0  0
    7.7283   10.5207    0.0000 C   0  0
    6.4358    9.7595    0.0000 O   0  0
    9.0342    9.7811    0.0000 C   0  0
    9.0477    8.2804    0.0000 C   0  0
   10.3519    7.5394    0.0000 C   0  0
   10.3623    6.0394    0.0000 C   0  0
    9.0685    5.2803    0.0000 C   0  0
    9.0758    3.7795    0.0000 N   0  0
    7.7802    3.0220    0.0000 C   0  0
    6.4773    3.7652    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1904    2.5053    0.0000 O   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 O   0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9973   -3.8571    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    7.7643    6.0214    0.0000 C   0  0
    7.7539    7.5214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 32 35  1  0
 35 36  1  6
 35 37  1  0
 37 30  1  0
 37 38  1  6
 19 39  1  0
 39 40  2  0
 40 16  1  0
 11 41  1  0
 41 42  2  0
 42  8  1  0
M  END
> <name>
CCI_2022

> <id>
30398

> <plate>
HYCPK24639

> <well>
D22

> <supplier_cmpd_name>
Adenosine amine congener

> <ctcr_id>
14982

> <supplier_cmpd_id>
HY-128064

> <smiles>
NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)cc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ADAC,HY-128064,"Adenosine amine congener","Adenosine amine congener"}

> <pdid>
PD016798

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
   10.9873    0.5592    0.0000 N   0  0
   10.0263   -0.5925    0.0000 C   0  0
   10.5436   -2.0004    0.0000 N   0  0
    8.5474   -0.3368    0.0000 N   0  0
    7.5858   -1.4891    0.0000 C   0  0
    8.1031   -2.8971    0.0000 O   0  0
    6.1069   -1.2335    0.0000 C   0  0
    5.5920    0.1754    0.0000 N   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.6002    1.8430    0.0000 Cl  0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 N   0  0
    5.1442   -2.3838    0.0000 C   0  0
    5.6591   -3.7927    0.0000 N   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
M  END
> <name>
CCI_2022

> <id>
30399

> <plate>
HYCPK24644

> <well>
C21

> <supplier_cmpd_name>
5-(N,N-Hexamethylene)-amiloride

> <ctcr_id>
2574

> <supplier_cmpd_id>
HY-128067

> <smiles>
NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NHEXAMETHYLENEAMILORID,"5-(N,N-Hexamethylene)amiloride","5(N,NHexamethylene)amiloride",1428-95-1,1428951,"5-(N,N-hexamethylene)-Amiloride","5(N,Nhexamethylene)Amiloride",Hexamethyleneamiloride,"Hexam
ethylene amiloride",HMA-5,HMA5,HMA,"N,N-HEXAMETHYLENEAMILORIDE","N,NHEXAMETHYLENEAMILORIDE","Hexamethylene amiloride;HMA",CHEBI:76400,3-amino-5-(azepan-1-yl,3amino5(azepan1yl,1504215}

> <pdid>
PD015444

> <targets>
{Apoptosis,HIV,Sodium Channel}

> <classes>
{Na/H+ antiporter inhibitor,diuretic,Anti-infection,Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{1794}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    5.8570   -1.2946    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    5.8532    1.3040    0.0000 N   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    9.6034    2.6111    0.0000 N   0  0
   10.3534    3.9101    0.0000 C   0  0
   11.8534    3.9102    0.0000 C   0  0
   12.6035    2.6112    0.0000 C   0  0
   14.1042    2.6113    0.0000 N   0  0
   14.9624    1.3966    0.0000 C   0  0
   14.4885   -0.0266    0.0000 O   0  0
   16.3897    1.8581    0.0000 N   0  0
   16.3915    3.3573    0.0000 C   0  0
   14.9655    3.8228    0.0000 C   0  0
   14.6557    5.2905    0.0000 C   0  0
   15.7718    6.2926    0.0000 C   0  0
   17.1977    5.8271    0.0000 C   0  0
   17.5076    4.3595    0.0000 C   0  0
   11.8536    1.3121    0.0000 C   0  0
   10.3536    1.3120    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  6 12  1  0
 12  3  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 19 30  1  0
 30 31  1  0
 31 16  1  0
M  END
> <name>
CCI_2022

> <id>
30400

> <plate>
HYCPK24641

> <well>
K5

> <supplier_cmpd_name>
FIPI

> <ctcr_id>
11513

> <supplier_cmpd_id>
HY-12807

> <smiles>
O=C(c1cc2c(ccc(F)c2)[nH]1)NCCN1CCC(n2c(=O)[nH]c3c2cccc3)CC1

> <pd_targets>
{PLD1,PLD2}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Phosphatidylcholine-specific phospholipase D"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PA"}

> <broad_targets>
{PLD1,PLD2}

> <broad_moa>
{"phospholipase inhibitor"}

> <synonyms>
{FIPI,939055-18-2,939055182,"FIPI free base","5-Fluoro-2-indolyl deschlorohalopemide","5Fluoro2indolyl deschlorohalopemide","compound 14 (PMID: 19136975)",CHEMBL398567,"939055-18-2 (free base)","93905
5182 (free base)","5-Fluoro-2-Indolyl des-Chlorohalopemide","5Fluoro2Indolyl desChlorohalopemide",C23H25ClFN5O2,GTPL8781,SCHEMBL10311363,DTXSID60587488,EX-A780,EXA780,S,T3580}

> <pdid>
PD012809

> <targets>
{PLD1,PLD2,Autophagy,Phospholipase}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16739265}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.2496    3.1278    0.0000 N   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.5083    5.5410    0.0000 O   0  0
   -4.0404    5.2322    0.0000 C   0  0
   -2.9218    6.2315    0.0000 C   0  0
   -7.7478    4.0805    0.0000 C   0  0
   -8.4535    2.7625    0.0000 C   0  0
   -9.9527    2.7153    0.0000 C   0  0
  -10.7432    3.9901    0.0000 C   0  0
  -10.0344    5.3121    0.0000 C   0  0
   -8.5352    5.3593    0.0000 C   0  0
  -12.2434    3.9460    0.0000 C   0  0
  -12.9545    2.6253    0.0000 O   0  0
  -13.0325    5.2226    0.0000 N   0  0
  -14.5327    5.1785    0.0000 C   0  0
  -15.3218    6.4552    0.0000 C   0  0
  -16.8212    6.4133    0.0000 C   0  0
  -17.6073    7.6908    0.0000 C   0  0
  -16.8940    9.0103    0.0000 C   0  0
  -15.3945    9.0523    0.0000 N   0  0
  -14.6085    7.7748    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
30401

> <plate>
HYCPK24645

> <well>
D15

> <supplier_cmpd_name>
STF-118804

> <ctcr_id>
7928

> <supplier_cmpd_id>
HY-12808

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)Cc2nc(oc2C)c3ccc(cc3)C(=O)NCc4cccnc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NAMPT}

> <broad_moa>
{"NAMPT inhibitor"}

> <synonyms>
{TF11880,STF-118804,STF118804,894187-61-2,894187612,"STF 118804",4-(5-Methyl-4-(tosylmethyl)oxazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide,4(5Methyl4(tosylmethyl)oxazol2yl)N(pyridin3ylmethyl)benzamide,C
25H23N3O4S,CHEMBL4303625,SCHEMBL12468873,AOB2357,EX-A666,EXA666,SYN5148,HMS3653C12,BCP09741,ZINC9212098,2731AH,MFCD14918065,s7316,AK,T6682,S7316}

> <pdid>
PD010354

> <targets>
{Apoptosis,NAMPT}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{20916937}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.8386   -4.4700    0.0000 S   0  0
    8.0476   -5.3578    0.0000 C   0  0
    8.0400   -6.8578    0.0000 S   0  0
    9.2656   -4.4823    0.0000 N   0  0
    8.8094   -3.0534    0.0000 C   0  0
    9.6900   -1.8391    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0563   -0.4794    0.0000 C   0  0
    6.3121    0.8230    0.0000 C   0  0
    7.3253    1.9118    0.0000 N   0  0
    8.6884    1.3170    0.0000 C   0  0
    8.5249   -0.1741    0.0000 C   0  0
    9.9863    2.0689    0.0000 C   0  0
    7.0221    3.3817    0.0000 C   0  0
    5.5984    3.8538    0.0000 C   0  0
    5.2954    5.3229    0.0000 N   0  0
    6.4162    6.3198    0.0000 C   0  0
    7.8399    5.8477    0.0000 C   0  0
    8.1429    4.3786    0.0000 C   0  0
    4.8221    0.9953    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
M  END
> <name>
CCI_2022

> <id>
30402

> <plate>
HYCPK24641

> <well>
G14

> <supplier_cmpd_name>
Optovin

> <ctcr_id>
12671

> <supplier_cmpd_id>
HY-12809

> <smiles>
S1C(=S)NC(=O)/C/1=C\c1c(n(c(c1)C)c1cnccc1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Optovin,348575-88-2,348575882,Oprovin,SCHEMBL14305788,CHEBI:137470,HMS3886J04,2615AH,CCG-14653,CCG14653,MFCD02219276,ZINC13546840,AKOS000337708,"CID 1365101",BIM-0018214.P001,BIM0018214.P001,O-140,O1
40,S8073,SW219786-1,SW2197861,AB00104090-01,AB0010409001,SR-01000230413,SR01000230413,SR-01000230413-1,SR010002304131,T6617}

> <pdid>
PD010461

> <targets>
{TRPA1,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{1365101}

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7543    0.0000 N   0  0
    4.6796    0.2615    0.0000 C   0  0
    5.9449   -0.4516    0.0000 C   0  0
    6.5871   -1.6304    0.0000 C   0  0
    5.2989   -0.6059    0.0000 C   0  0
    5.3775    1.1805    0.0000 C   0  0
    6.2212    2.0930    0.0000 C   0  0
    4.7153    1.9036    0.0000 C   0  0
    7.5307    2.8041    0.0000 C   0  0
    7.5724    4.3035    0.0000 O   0  0
    8.8087    2.0187    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4971   -0.7455    0.0000 C   0  0  2  0  0  0
   -7.7988   -1.4910    0.0000 C   0  0
   -9.0952   -0.7365    0.0000 C   0  0
   -9.0901    0.7635    0.0000 C   0  0  1  0  0  0
   -7.7884    1.5090    0.0000 C   0  0
   -6.4920    0.7545    0.0000 C   0  0
  -10.3872    1.5184    0.0000 C   0  0
  -11.6893    0.7737    0.0000 F   0  0
  -10.3816    3.0184    0.0000 F   0  0
  -11.6833    2.2735    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8966   -3.7517    0.0000 F   0  0
   -1.2988   -3.7504    0.0000 F   0  0
   -2.5973   -4.5008    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  6
 28 29  1  0
 28 30  1  0
 28 31  1  0
 20 32  2  0
 32 33  1  0
 33 17  1  0
 33 34  2  0
 34 14  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
30403

> <plate>
HYCPK24634

> <well>
O16

> <supplier_cmpd_name>
Autotaxin modulator 1

> <ctcr_id>
14234

> <supplier_cmpd_id>
HY-12812

> <smiles>
C[C@@H](N1C2CCC1CC(C2)C(=O)O)c3ccc4ccc(O[C@@H]5CC[C@@H](CC5)C(F)(F)F)c(c4c3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12812,"Autotaxin modulator 1","Autotaxin modulator 1"}

> <pdid>
PD063237

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 33  0  0  1  0            999 V2000
    7.0829   -9.6094    0.0000 C   0  0
    7.7542   -8.2680    0.0000 C   0  0
    9.2515   -8.1787    0.0000 N   0  0
    9.9228   -6.8373    0.0000 C   0  0
    9.0968   -5.5852    0.0000 C   0  0
    9.7681   -4.2438    0.0000 C   0  0
    7.5995   -5.6746    0.0000 N   0  0
    6.5319   -4.6220    0.0000 N   0  0
    5.2354   -5.3110    0.0000 C   0  0
    5.4457   -6.7924    0.0000 N   0  0
    6.9281   -7.0160    0.0000 C   0  0
    3.7387   -5.2010    0.0000 C   0  0  2  0  0  0
    2.3778   -5.8319    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0  1  0  0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  7  1  0
 12  9  1  6
 12 13  1  0
 13 14  1  0
 14 12  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 17  1  0
 26 27  1  0
 27 15  2  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30404

> <plate>
HYCPK24634

> <well>
P12

> <supplier_cmpd_name>
PDE10-IN-1

> <ctcr_id>
14248

> <supplier_cmpd_id>
HY-12813

> <smiles>
Cc1ncc(C)n2nc(nc12)[C@@H]3C[C@H]3c4nc5c6cccnc6ccn5c4C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12813,PDE10-IN-1,PDE10-IN-1}

> <pdid>
PD062336

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.7950  -10.9195    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 O   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    4.0452   -7.0225    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7981  -10.9188    0.0000 N   0  0
    6.2989  -10.9167    0.0000 C   0  0
    7.0467   -9.6164    0.0000 O   0  0
    7.0519  -12.2150    0.0000 N   0  0
    8.5528  -12.2129    0.0000 C   0  0
    9.3073  -13.5093    0.0000 C   0  0
   10.8073  -13.5042    0.0000 C   0  0
   11.5528  -12.2026    0.0000 C   0  0
   13.0528  -12.1975    0.0000 Cl  0  0
   10.7984  -10.9061    0.0000 C   0  0
   11.5440   -9.6045    0.0000 Cl  0  0
    9.2984  -10.9113    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  1  0
  4 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
M  END
> <name>
CCI_2022

> <id>
30405

> <plate>
HYCPK24637

> <well>
J7

> <supplier_cmpd_name>
Diflapolin

> <ctcr_id>
14722

> <supplier_cmpd_id>
HY-128171

> <smiles>
Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc4ccc(Cl)c(Cl)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128171,Diflapolin,Diflapolin}

> <pdid>
PD086468

> <targets>
{Epoxide Hydrolase,FLAP}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    7.7851    3.0136    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
   10.3988   -1.4774    0.0000 O   0  0
    7.8007   -1.4864    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4939    0.7591    0.0000 N   0  0
    5.2003   -1.4932    0.0000 S   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
30406

> <plate>
HYCPK24646

> <well>
A7

> <supplier_cmpd_name>
I3MT-3

> <ctcr_id>
15879

> <supplier_cmpd_id>
HY-128206

> <smiles>
CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMPSNE,HY-128206,I3MT-3,I3MT-3}

> <pdid>
PD098205

> <targets>
{Hippo (MST)}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    9.0363   -6.3478    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1944   -3.0088    0.0000 C   0  0
    6.4947   -2.2611    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    4.2066   -8.4888    0.0000 C   0  0
    6.7945   -7.8036    0.0000 N   0  0
    7.4049   -9.1746    0.0000 C   0  0
    6.6189  -10.4464    0.0000 C   0  0
    7.3303  -11.7669    0.0000 C   0  0
    8.8297  -11.8110    0.0000 C   0  0
    9.6176  -10.5346    0.0000 C   0  0
    8.9061   -9.2140    0.0000 C   0  0
    9.5443  -13.1308    0.0000 C   0  0
   11.0437  -13.1728    0.0000 O   0  0
    8.7586  -14.4086    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
  4 19  2  0
 19 20  1  0
 19 21  1  0
 21  2  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
30407

> <plate>
HYCPK24636

> <well>
G5

> <supplier_cmpd_name>
RNPA1000

> <ctcr_id>
14527

> <supplier_cmpd_id>
HY-12824

> <smiles>
Cc1cc(\C=C(/C#N)\C(=O)Nc2cccc(Br)c2)c(C)n1c3ccc(cc3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12824,RNPA1000,RNPA1000}

> <pdid>
PD101787

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 N   0  0
    3.8982    0.7550    0.0000 C   0  0
    5.2494    1.3766    0.0000 C   0  0
    6.2536    0.2622    0.0000 C   0  0
    5.5041   -1.0371    0.0000 C   0  0
    4.0367   -0.7258    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
M  END
> <name>
CCI_2022

> <id>
30408

> <plate>
HYCPK24645

> <well>
G7

> <supplier_cmpd_name>
IMB-XH1

> <ctcr_id>
15803

> <supplier_cmpd_id>
HY-12826

> <smiles>
Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4cccs4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12826,IMB-XH1,IMB-XH1}

> <pdid>
PD101785

> <targets>
{Bacterial,Bcl-2 Family}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 O   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -1.6265   -6.5039    0.0000 C   0  0
   -3.1210   -6.4614    0.0000 C   0  0
   -3.9068   -7.7391    0.0000 C   0  0
   -3.1932   -9.0585    0.0000 C   0  0
   -1.6938   -9.1002    0.0000 C   0  0
   -0.9080   -7.8225    0.0000 C   0  0
   -3.9769  -10.3385    0.0000 C   0  0
   -3.2614  -11.6569    0.0000 O   0  0
   -5.4764  -10.2994    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 10 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  9  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
30409

> <plate>
HYCPK24634

> <well>
K22

> <supplier_cmpd_name>
Sortin1

> <ctcr_id>
14186

> <supplier_cmpd_id>
HY-12827

> <smiles>
COC(=O)C1=C(C)NC2=C(C1c3oc(cc3)c4ccc(cc4)C(=O)O)C(=O)c5ccccc25

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12827,Sortin1,Sortin1}

> <pdid>
PD101783

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 42  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8692    1.0118    0.0000 N   0  0
  -11.3705   -0.4028    0.0000 C   0  0
  -12.8449   -0.6789    0.0000 N   0  0
  -13.3430   -2.0938    0.0000 C   0  0
  -12.3668   -3.2326    0.0000 C   0  0
  -10.8924   -2.9566    0.0000 C   0  0
  -10.3943   -1.5417    0.0000 N   0  0
   -9.9157   -4.0960    0.0000 C   0  0
  -10.4115   -5.5117    0.0000 C   0  0
   -9.4334   -6.6490    0.0000 C   0  0
   -7.9595   -6.3706    0.0000 C   0  0
   -7.4636   -4.9550    0.0000 C   0  0
   -8.4417   -3.8177    0.0000 C   0  0
   -5.9889   -4.6764    0.0000 N   0  0
   -5.0089   -5.8122    0.0000 C   0  0
   -3.5354   -5.5314    0.0000 C   0  0
   -3.0418   -4.1150    0.0000 O   0  0
   -4.0217   -2.9793    0.0000 C   0  0
   -5.4952   -3.2600    0.0000 C   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 16 36  1  0
 36 37  2  0
 37 13  1  0
M  END
> <name>
CCI_2022

> <id>
30410

> <plate>
HYCPK24644

> <well>
B20

> <supplier_cmpd_name>
SR-3306

> <ctcr_id>
15633

> <supplier_cmpd_id>
HY-12829

> <smiles>
Cc1ccc(cn1)c2ncn(n2)c3ccc(Nc4nccc(n4)c5cccc(c5)N6CCOCC6)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12829,SR-3306,SR-3306}

> <pdid>
PD062224

> <targets>
{JNK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    1.2919   -5.2492    0.0000 C   0  0
    2.5886   -6.0033    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 O   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 Cl  0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8904   -8.2609    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 12 23  2  0
 23  8  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
30411

> <plate>
HYCPK24645

> <well>
C16

> <supplier_cmpd_name>
M-110

> <ctcr_id>
15776

> <supplier_cmpd_id>
HY-12830

> <smiles>
CC\C(=N/NC(=O)c1ccnc(NCCCN2CCOCC2)c1)\c3ccc(Cl)cc3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12830,M-110,M-110}

> <pdid>
PD101781

> <targets>
{Pim}

> <classes>
{JAK/STAT Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   -5.5583   -1.6383    0.0000 C   0  0
   -5.2577   -3.1079    0.0000 N   0  0
   -6.2633   -4.2209    0.0000 C   0  0
   -5.5156   -5.5212    0.0000 N   0  0
   -4.0478   -5.2119    0.0000 C   0  0
   -3.9074   -3.7313    0.0000 C   0  0
   -2.6048   -2.9858    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 N   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8925   -3.7584    0.0000 S   0  0
    2.5910   -4.5041    0.0000 O   0  0
    3.8873   -5.2584    0.0000 O   0  0
    5.1951   -3.0130    0.0000 C   0  0
    6.4913   -3.7679    0.0000 C   0  0
    7.7931   -3.0228    0.0000 C   0  0
    7.7988   -1.5228    0.0000 C   0  0
    6.5027   -0.7679    0.0000 C   0  0
    5.2008   -1.5130    0.0000 N   0  0
   -1.3127   -5.2411    0.0000 C   0  0
   -2.6153   -5.9849    0.0000 C   0  0
   -2.6226   -7.4849    0.0000 C   0  0
   -1.3272   -8.2412    0.0000 C   0  0
   -0.0245   -7.4975    0.0000 C   0  0
   -0.0173   -5.9975    0.0000 C   0  0
    1.2854   -5.2538    0.0000 F   0  0
   -1.3344   -9.7420    0.0000 C   0  0
   -1.3417  -11.2420    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 31 35  1  0
 35 36  3  0
M  END
> <name>
CCI_2022

> <id>
30412

> <plate>
HYCPK24634

> <well>
E12

> <supplier_cmpd_name>
FGTI-2734

> <ctcr_id>
14103

> <supplier_cmpd_id>
HY-128350

> <smiles>
Cn1cncc1CN(CCN(CC2CCCCC2)S(=O)(=O)c3ccccn3)c4ccc(cc4F)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128350,FGTI-2734,FGTI-2734}

> <pdid>
PD127475

> <targets>
{Farnesyl Transferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    7.7905   -6.0071    0.0000 Cl  0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 N   0  0
   -7.3549    3.3660    0.0000 C   0  0
   -8.8221    3.0539    0.0000 C   0  0
   -9.2853    1.6272    0.0000 O   0  0
   -8.2815    0.5127    0.0000 C   0  0
   -6.8143    0.8248    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    7.7906   -3.0071    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 13 22  1  0
 22 10  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  8  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30413

> <plate>
HYCPK24645

> <well>
E17

> <supplier_cmpd_name>
Ibezapolstat

> <ctcr_id>
15789

> <supplier_cmpd_id>
HY-128357

> <smiles>
Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACX-362E,GLS-362E,HY-128357,Ibezapolstat,Ibezapolstat}

> <pdid>
PD131993

> <targets>
{Bacterial,DNA/RNA Synthesis}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    9.0208   -1.8637    0.0000 Cl  0  0
    6.5208   -5.2357    0.0000 C   0  0
    6.5125   -3.7357    0.0000 N   0  0
    5.2090   -2.9917    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
30414

> <plate>
HYCPK24637

> <well>
J9

> <supplier_cmpd_name>
IFN alpha-IFNAR-IN-1 (hydrochloride)

> <ctcr_id>
14723

> <supplier_cmpd_id>
HY-12836A

> <smiles>
Cl.CNCc1ccccc1Sc2cccc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12836A,"IFN alpha-IFNAR-IN-1 (hydrochloride)","IFN alpha-IFNAR-IN-1 (hydrochloride)"}

> <pdid>
PD101780

> <targets>
{IFNAR}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
M  END
> <name>
CCI_2022

> <id>
30415

> <plate>
HYCPK24634

> <well>
C6

> <supplier_cmpd_name>
1-Methylpyrrolidine

> <ctcr_id>
14088

> <supplier_cmpd_id>
HY-128383

> <smiles>
CN1CCCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128383,1-Methylpyrrolidine,1-Methylpyrrolidine}

> <pdid>
PD093697

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2997    3.7504    0.0000 C   0  0
   -2.5977    2.9984    0.0000 C   0  0
   -3.8979    3.7463    0.0000 C   0  0
   -3.9003    5.2463    0.0000 C   0  0
   -5.2005    5.9942    0.0000 F   0  0
   -2.6024    5.9984    0.0000 C   0  0
   -1.3022    5.2504    0.0000 C   0  0
   -0.0044    6.0025    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 13 22  1  0
 22  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  8  1  0
 25 26  1  0
M  CHG  2  25   1  26  -1
M  END
> <name>
CCI_2022

> <id>
30416

> <plate>
HYCPK24644

> <well>
D6

> <supplier_cmpd_name>
p38 MAPK-IN-1

> <ctcr_id>
15647

> <supplier_cmpd_id>
HY-12839

> <smiles>
Cc1ccccc1c2c3nccc(c4ccc(F)cc4F)c3cc[n+]2[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12839,"p38 MAPK-IN-1","p38 MAPK-IN-1"}

> <pdid>
PD101776

> <targets>
{Autophagy,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    9.0125    1.1254    0.0000 Cl  0  0
    6.5118   -3.7353    0.0000 C   0  0
    5.2090   -2.9917    0.0000 S   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 N   0  0
   -5.1981   -1.5046    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -7.9202   -0.8024    0.0000 C   0  0
   -7.1701    0.4965    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 11  1  0
 25 15  1  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
30417

> <plate>
HYCPK24634

> <well>
K12

> <supplier_cmpd_name>
KHK-IN-1 (hydrochloride)

> <ctcr_id>
14178

> <supplier_cmpd_id>
HY-12841A

> <smiles>
Cl.CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12841A,"KHK-IN-1 (hydrochloride)","KHK-IN-1 (hydrochloride)"}

> <pdid>
PD062700

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  2  0  0  0
    3.3874   -4.6783    0.0000 C   0  0
    0.4033   -4.9866    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -3.4035   -4.6686    0.0000 C   0  0
   -4.2882   -5.8810    0.0000 C   0  0
   -3.6814   -7.2537    0.0000 C   0  0
   -4.5661   -8.4661    0.0000 C   0  0
   -3.9597   -9.8380    0.0000 O   0  0
   -6.0575   -8.3057    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <name>
CCI_2022

> <id>
30418

> <plate>
HYCPK24634

> <well>
I4

> <supplier_cmpd_name>
Carboprost

> <ctcr_id>
14161

> <supplier_cmpd_id>
HY-128428

> <smiles>
CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"15(S)-15-Methyl Prostaglandin F2±",15-Methyl-PGF2±,HY-128428,Carboprost,Carboprost}

> <pdid>
PD013601

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
   16.7619  -10.8945    0.0000 Cl  0  5
   14.2598  -23.2882    0.0000 C   0  0
   14.2619  -21.7882    0.0000 C   0  0
   12.9637  -21.0352    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  3
    1.2948   -3.7516    0.0000 C   0  0
    2.5923   -4.5039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
CCI_2022

> <id>
30419

> <plate>
HYCPK24634

> <well>
K18

> <supplier_cmpd_name>
Benzyldimethylstearylammonium (chloride)

> <ctcr_id>
15986

> <supplier_cmpd_id>
HY-128443

> <smiles>
[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128443,"Benzyldimethylstearylammonium (chloride)","Benzyldimethylstearylammonium (chloride)"}

> <pdid>
PD013884

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 S   0  0
    3.9000    0.7500    0.0000 S   0  0
    5.1992    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <name>
CCI_2022

> <id>
30420

> <plate>
HYCPK24634

> <well>
C12

> <supplier_cmpd_name>
Dimethyl trisulfide

> <ctcr_id>
14076

> <supplier_cmpd_id>
HY-128454

> <smiles>
CSSSC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128454,"Dimethyl trisulfide","Dimethyl trisulfide"}

> <pdid>
PD123989

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  3
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  0
M  CHG  2   5   1  13  -1
M  END
> <name>
CCI_2022

> <id>
30421

> <plate>
HYCPK24643

> <well>
K17

> <supplier_cmpd_name>
N-tert-Butyl-±-phenylnitrone

> <ctcr_id>
15573

> <supplier_cmpd_id>
HY-128463

> <smiles>
CC(C)(C)\[N+](=C\c1ccccc1)\[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128463,N-tert-Butyl-±-phenylnitrone,N-tert-Butyl-±-phenylnitrone}

> <pdid>
PD018659

> <targets>
{COX,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    8.5556    0.7797    0.0000 C   0  0
    7.0556    0.7812    0.0000 N   0  0
    6.3030   -0.5173    0.0000 C   0  0  2  0  0  0
    4.8030   -0.5179    0.0000 C   0  0
    4.0535   -1.8172    0.0000 C   0  0
    4.8040   -3.1161    0.0000 C   0  0  2  0  0  0
    6.3040   -3.1154    0.0000 C   0  0
    7.0535   -1.8160    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0644   -7.0095    0.0000 C   0  0
    8.5644   -7.0043    0.0000 C   0  0
    9.3099   -5.7027    0.0000 C   0  0
    8.5554   -4.4062    0.0000 C   0  0
    7.0554   -4.4114    0.0000 C   0  0
    9.3012   -3.1039    0.0000 C   0  0
   10.8013   -3.0963    0.0000 C   0  0
   11.5447   -1.7934    0.0000 C   0  0
   10.7881   -0.4982    0.0000 N   0  0
    9.2881   -0.5058    0.0000 C   0  0
    8.5447   -1.8086    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 Cl  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 25  2  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
30422

> <plate>
HYCPK24645

> <well>
F16

> <supplier_cmpd_name>
SAG

> <ctcr_id>
16203

> <supplier_cmpd_id>
HY-12848

> <smiles>
CN[C@@H]1CC[C@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12848,SAG,SAG}

> <pdid>
PD019266

> <targets>
{Smo}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
30423

> <plate>
HYCPK24634

> <well>
A18

> <supplier_cmpd_name>
Fusaric acid

> <ctcr_id>
14058

> <supplier_cmpd_id>
HY-128483

> <smiles>
CCCCc1ccc(nc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128483,"Fusaric acid","Fusaric acid"}

> <pdid>
PD002714

> <targets>
{Dopamine ²-hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    5.0987    0.7516    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -6.4924    3.7566    0.0000 Cl  0  0
   -3.8943    3.7525    0.0000 C   0  0
   -3.8919    5.2525    0.0000 Cl  0  0
   -2.5965    3.0004    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
30424

> <plate>
HYCPK24640

> <well>
D13

> <supplier_cmpd_name>
Dasotraline (hydrochloride)

> <ctcr_id>
16084

> <supplier_cmpd_id>
HY-12850A

> <smiles>
Cl.N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SEP-225289 hydrochloride",HY-12850A,"Dasotraline (hydrochloride)","Dasotraline (hydrochloride)"}

> <pdid>
PD049483

> <targets>
{Dopamine Transporter,Serotonin Transporter}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0  1  0  0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    3.8756   -9.7579    0.0000 O   0  0
    5.1824   -7.5124    0.0000 N   0  0
    5.1876   -6.0124    0.0000 C   0  0
    6.4893   -5.2669    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
30425

> <plate>
HYCPK24639

> <well>
D16

> <supplier_cmpd_name>
Antineoplaston A10

> <ctcr_id>
14978

> <supplier_cmpd_id>
HY-128553

> <smiles>
O=C(Cc1ccccc1)N[C@H]2CCC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128553,"Antineoplaston A10","Antineoplaston A10"}

> <pdid>
PD059015

> <targets>
{Apoptosis,Endogenous Metabolite,Ras}

> <classes>
{Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  -10.4068    5.9800    0.0000 N   0  0
  -11.7031    5.2236    0.0000 C   0  0
  -13.0071    5.9649    0.0000 N   0  0
  -14.3012    5.2063    0.0000 C   0  0
  -14.2912    3.7063    0.0000 C   0  0
  -12.9872    2.9650    0.0000 C   0  0
  -11.6932    3.7236    0.0000 N   0  0
  -12.9742    1.4642    0.0000 N   0  0
  -11.6684    0.7243    0.0000 C   0  0
  -10.3769    1.4873    0.0000 C   0  0
   -9.0704    0.7505    0.0000 C   0  0
   -9.0552   -0.7495    0.0000 C   0  0
  -10.3466   -1.5125    0.0000 C   0  0
  -11.6532   -0.7757    0.0000 C   0  0
  -12.9453   -1.5392    0.0000 P   0  0
  -12.9310   -3.0391    0.0000 O   0  0
  -14.2516   -0.8020    0.0000 C   0  0
  -14.2370   -2.3017    0.0000 C   0  0
  -15.5852    2.9477    0.0000 Cl  0  0
   -7.8081    7.4913    0.0000 O   0  0
   -6.5104    8.2436    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 24 38  1  0
 16 39  1  0
 39 40  1  0
M  END
> <name>
CCI_2022

> <id>
30426

> <plate>
HYCPK24639

> <well>
O14

> <supplier_cmpd_name>
Brigatinib

> <ctcr_id>
11338

> <supplier_cmpd_id>
HY-12857

> <smiles>
CN1CCN(CC1)C1CCN(CC1)c1cc(c(cc1)Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)OC

> <pd_targets>
{EGFR,ROS1,INSR,FLT3,IGF1R,ALK,ABL1,MET,ERBB4,ERBB2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Sev family","Tyrosine protein kinase InsR family","T
yrosine protein kinase PDGFR family","TKL protein kinase STKR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Met family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Type XVII RTKs: ROS receptors","Type II RTKs: Insulin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor famil
y","Abl family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Neuronal System","Signaling by GPCR","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Infectious disease
","Nervous system development","Transmission across Chemical Synapses","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by Insulin receptor","Signaling by Type 1 Insulin-like Gro
wth Factor 1 Receptor (IGF1R)","Leishmania infection","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","G alpha (q) signalling events","Negative regulation of the PI3K
/AKT network","Insulin receptor signalling cascade","IGF1R signaling cascade","Parasite infection","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Gastrin-CREB signal
ling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","IRS-mediated signalling","IRS-related events triggered by IGF1R","Leishmania phagocytosis","Sema4D in semaphorin signal
ing","Post NMDA receptor activation events","EGFR Transactivation by Gastrin","PI3K Cascade","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration","Long-term pot
entiation","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
{ALK,EGFR}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor","EGFR inhibitor"}

> <synonyms>
{"Brigatinib (USAN:INN)","Brigatinib; AP26113",CHEMBL3545311,SCHEMBL11916361,EX-A775,EXA775,AMY10294,BCP17214,BDBM50185140,MFCD29472221,NSC784728,NSC787457,AKOS030257612,ZINC148723177,CS-4278,CS4278,D
B12267,NSC-784728,NSC-787457,SB40412,NCGC00483924-01,NCGC0048392401,AC-299,AC299,T3621,Brigatinib}

> <pdid>
PD012803

> <targets>
{ALK,ROS1,IGF-1R,FLT3,"EGFR (C797S/del19)"}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,JAK/STAT signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{68165256}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 N   0  0
    2.5978   -1.5022    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7543    0.0000 C   0  0
    5.1971   -1.5061    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8888   -5.2533    0.0000 C   0  0
   -2.5868   -5.9998    0.0000 O   0  0
   -2.5813   -7.5006    0.0000 C   0  0
   -3.8792   -8.2528    0.0000 C   0  0
   -3.8767   -9.7528    0.0000 C   0  0
   -2.5765  -10.5007    0.0000 C   0  0
   -1.2787   -9.7486    0.0000 C   0  0
   -1.2811   -8.2486    0.0000 C   0  0
    0.0190   -7.4988    0.0000 C   0  0
    1.3189   -8.2490    0.0000 C   0  0
    2.6183   -7.4997    0.0000 O   0  0
    1.3186   -9.7490    0.0000 O   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  2  0
 28 11  1  0
M  END
> <name>
CCI_2022

> <id>
30427

> <plate>
HYCPK24637

> <well>
J11

> <supplier_cmpd_name>
FD-IN-1

> <ctcr_id>
14717

> <supplier_cmpd_id>
HY-128570

> <smiles>
N[C@H](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(=O)O)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128570,FD-IN-1,FD-IN-1}

> <pdid>
PD157257

> <targets>
{Complement System}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 O   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2501   -0.5931    0.0000 C   0  0
   -5.7093   -0.9484    0.0000 C   0  0
   -6.1259   -2.3894    0.0000 C   0  0
   -5.0862   -3.4707    0.0000 C   0  0
   -5.5027   -4.9117    0.0000 O   0  0
   -3.6300   -3.1109    0.0000 C   0  0
   -3.2134   -1.6699    0.0000 C   0  0
   -1.7573   -1.3097    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
30428

> <plate>
HYCPK24634

> <well>
G10

> <supplier_cmpd_name>
KPLH1130

> <ctcr_id>
14126

> <supplier_cmpd_id>
HY-128578

> <smiles>
Cc1ccc(cc1)N2C(=O)NN=C2c3ccc(O)cc3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128578,KPLH1130,KPLH1130}

> <pdid>
PD126051

> <targets>
{PDHK}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
   -6.5684   -2.8353    0.0000 C   0  0
   -6.1022   -4.2610    0.0000 C   0  0
   -4.6338   -4.5713    0.0000 O   0  0
   -4.1674   -5.9978    0.0000 C   0  0
   -5.1713   -7.1123    0.0000 C   0  0
   -4.7081   -8.5390    0.0000 C   0  0
   -3.2409   -8.8512    0.0000 C   0  0
   -2.2370   -7.7366    0.0000 C   0  0
   -0.7698   -8.0488    0.0000 F   0  0
   -2.7002   -6.3100    0.0000 C   0  0
   -1.6958   -5.1948    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
    4.3570   -0.0307    0.0000 O   0  0
    5.8565   -0.0701    0.0000 C   0  0  2  0  0  0
    6.7662    1.1203    0.0000 C   0  0
    6.1901    2.5061    0.0000 N   0  0
    7.1014    3.6986    0.0000 S   0  0
    6.5255    5.0836    0.0000 O   0  0
    8.5889    3.5052    0.0000 O   0  0
    8.0128    4.8900    0.0000 N   0  0
    6.2823   -1.5084    0.0000 C   0  0  1  0  0  0
    7.6962   -2.0093    0.0000 O   0  0
    5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
    4.9973   -3.8571    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 18 25  1  0
 25 26  1  1
 25 27  1  0
 27 16  1  0
 27 28  1  1
 15 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 13  1  0
 35 29  1  0
M  END
> <name>
CCI_2022

> <id>
30429

> <plate>
HYCPK24634

> <well>
K16

> <supplier_cmpd_name>
TAS4464

> <ctcr_id>
14181

> <supplier_cmpd_id>
HY-128586

> <smiles>
CCOc1cccc(F)c1C#Cc2cn([C@@H]3O[C@H](CNS(=O)(=O)N)[C@@H](O)[C@H]3O)c4ncnc(N)c24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128586,TAS4464,TAS4464}

> <pdid>
PD126049

> <targets>
{NEDD8-activating Enzyme}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
  -12.8155   13.0323    0.0000 C   0  0
  -12.4601   11.5750    0.0000 N   0  0
  -13.5449   10.5389    0.0000 C   0  0
  -11.0199   11.1529    0.0000 C   0  0
  -10.6644    9.6948    0.0000 C   0  0
   -9.2241    9.2727    0.0000 C   0  0
   -8.8686    7.8146    0.0000 C   0  0
   -9.9533    6.7786    0.0000 O   0  0
   -7.4283    7.3925    0.0000 N   0  0
   -7.0728    5.9344    0.0000 C   0  0
   -5.6339    5.5105    0.0000 C   0  0
   -5.2816    4.0525    0.0000 C   0  0
   -6.3681    3.0182    0.0000 C   0  0
   -7.8070    3.4422    0.0000 N   0  0
   -8.1593    4.9003    0.0000 C   0  0
   -6.0186    1.5587    0.0000 C   0  0
   -4.5804    1.1323    0.0000 O   0  0
   -7.1071    0.5255    0.0000 N   0  0
   -6.7976   -0.9222    0.0000 C   0  0  1  0  0  0
   -7.8604   -1.9807    0.0000 C   0  0
   -5.7092    0.1100    0.0000 C   0  0
   -4.2711   -0.3166    0.0000 C   0  0
   -3.9214   -1.7752    0.0000 C   0  0
   -5.0098   -2.8075    0.0000 C   0  0  2  0  0  0
   -6.4479   -2.3809    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
    1.1012   -5.9552    0.0000 Cl  0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 24 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 34  1  0
 42 37  1  0
M  END
> <name>
CCI_2022

> <id>
30430

> <plate>
HYCPK24638

> <well>
N7

> <supplier_cmpd_name>
Mevociclib

> <ctcr_id>
14912

> <supplier_cmpd_id>
HY-128587

> <smiles>
CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]2(C)CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SY-1365,HY-128587,Mevociclib,Mevociclib}

> <pdid>
PD055120

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    1.3689    6.1679    0.0000 C   0  0
    2.4537    5.1320    0.0000 C   0  0
    3.8933    5.5535    0.0000 C   0  0
    4.9781    4.5176    0.0000 C   0  0
    4.6234    3.0602    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.0990    3.6745    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4988    0.0000 F   0  0
   -3.9055   -5.2465    0.0000 F   0  0
   -3.9083   -6.7463    0.0000 F   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -7.7988    1.4819    0.0000 F   0  0
   -5.2060    2.9909    0.0000 F   0  0
    4.2512    7.0111    0.0000 C   0  0
    3.1681    8.0489    0.0000 O   0  0
    5.6921    7.4308    0.0000 N   0  0
    6.0500    8.8883    0.0000 C   0  0
    7.0642    9.8844    0.0000 C   0  0
    5.6068   10.2390    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 27 33  1  0
 26 34  1  0
  3 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 38  1  0
M  END
> <name>
CCI_2022

> <id>
30431

> <plate>
HYCPK24642

> <well>
J13

> <supplier_cmpd_name>
BAY1217389

> <ctcr_id>
11623

> <supplier_cmpd_id>
HY-12859

> <smiles>
Cc1c(ccc(c1)c1cnc2n1nc(cc2NCCC(F)(F)F)Oc1c(c(c(cc1)OC)F)F)C(=O)NC1CC1

> <pd_targets>
{TTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase TTK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TTK family"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"kinase inhibitor"}

> <synonyms>
{1554458-53-5,1554458535,BAY1217389,"Bay 1217389",BAY-1217389,UNII-M964LB1114,UNIIM964LB1114,M964LB1114,CHEMBL4456085,SCHEMBL15555839,EX-A948,EXA948,BDBM258444,BCP17401,NSC787026,s8215,ZINC221039372,C
CG-265387,CCG265387,CS-6182,CS6182,NSC-787026,HY-12859,HY12859,FT-0700219,FT0700219,"US9512130, 2",J-690208,J690208,1-(6-,1(6,T3434}

> <pdid>
PD057592

> <targets>
{Kinesin,"Serine/threonin kinase",Mps1}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{78320750}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5987   -1.5004    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 C   0  0
    4.9525   -1.9980    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    7.4252   -2.8029    0.0000 C   0  0
    8.8924   -2.4910    0.0000 O   0  0
    6.9621   -4.2296    0.0000 N   0  0
    1.6125   -3.9769    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9  4  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 16  1  0
M  END
> <name>
CCI_2022

> <id>
30432

> <plate>
HYCPK24638

> <well>
N5

> <supplier_cmpd_name>
CB-5083

> <ctcr_id>
11639

> <supplier_cmpd_id>
HY-12861

> <smiles>
n1(c(cc2c(cccc12)C(=O)N)C)c1nc2c(c(n1)NCc1ccccc1)COCC2

> <pd_targets>
{VCP,PRKDC}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter",Kinase,"Endoplasmic reticular retrotranslocon family","Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","SARS-CoV Infections","Cytosolic sensors of pathogen-associated DNA","SARS-CoV-1 Infection","STING mediated induction of host immun
e responses","Attachment and Entry","IRF3-mediated induction of type I IFN"}

> <broad_targets>
{VCP}

> <broad_moa>
{"valosin-containing protein inhibitor"}

> <synonyms>
{B508,CB-5083,CB5083,1542705-92-9,1542705929,"CB 5083",UNII-591IV6UL6J,UNII591IV6UL6J,591IV6UL6J,JDP,CHEMBL3747513,SCHEMBL15421452,EX-A773,EXA773,HMS3873E13,BCP23807,BDBM50500325,MFCD28963914,NSC78610
0,AKOS025396184,ZINC208076131,CCG-268805,CCG268805,CS-5405,CS5405,NSC-786100,NCGC00481317-01,NCGC0048131701,NCGC004813,T6796}

> <pdid>
PD017049

> <targets>
{p97}

> <classes>
{Ubiquitination,Cell Cycle/DNA Damage}

> <pubchem_cids>
{73051434}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 S   0  0
   -1.3076    8.2492    0.0000 O   0  0
   -0.0092    8.5017    0.0000 O   0  0
    1.2909    8.2550    0.0000 C   0  0
    1.2885    9.7558    0.0000 C   0  0
   -0.0120   10.5033    0.0000 C   0  0
    0.4234    9.2543    0.0000 C   0  0
    2.5866   10.5091    0.0000 C   0  0
    3.8871    9.7616    0.0000 O   0  0
    2.5842   12.0099    0.0000 N   0  0
    3.8823   12.7632    0.0000 C   0  0  1  0  0  0
    3.8799   14.2641    0.0000 C   0  0
    5.1780   15.0174    0.0000 C   0  0
    5.1756   16.5174    0.0000 O   0  0
    6.4784   14.2699    0.0000 N   0  0
    5.1835   12.0153    0.0000 C   0  0
    6.4839   11.2678    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  3  0
M  END
> <name>
CCI_2022

> <id>
30433

> <plate>
HYCPK24634

> <well>
K10

> <supplier_cmpd_name>
Legumain inhibitor 1

> <ctcr_id>
14176

> <supplier_cmpd_id>
HY-128617

> <smiles>
Cn1ncc2cc(ccc12)c3ccc(cc3)S(=O)(=O)CC(C)(C)C(=O)N[C@@H](CC(=O)N)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128617,"Legumain inhibitor 1","Legumain inhibitor 1"}

> <pdid>
PD157260

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
   -4.7803   -8.1343    0.0000 O   0  0
   -3.3131   -7.8227    0.0000 C   0  0  1  0  0  0
   -2.1985   -8.8266    0.0000 C   0  0
   -0.8994   -8.0768    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.7027   -6.4525    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0  2  0  0  0
   -1.6193    3.9803    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -1.4307    7.9446    0.0000 F   0  0
    0.4478    6.1498    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.2534    2.1858    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
30434

> <plate>
HYCPK24639

> <well>
D5

> <supplier_cmpd_name>
Larotrectinib

> <ctcr_id>
14983

> <supplier_cmpd_id>
HY-12866

> <smiles>
O[C@H]1CCN(C1)C(=O)Nc2cnn3ccc(nc23)N4CCC[C@@H]4c5cc(F)ccc5F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LOXO-101,ARRY-470,HY-12866,Larotrectinib,Larotrectinib}

> <pdid>
PD024480

> <targets>
{"Trk receptor",Apoptosis,"Trk Receptor"}

> <classes>
{Apoptosis,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.6890    4.0818    0.0000 N   0  0
    0.2234    5.5086    0.0000 C   0  0
   -1.2443    5.8182    0.0000 O   0  0
    1.2255    6.6258    0.0000 N   0  0
    0.8993    8.0768    0.0000 C   0  0
    2.1985    8.8266    0.0000 C   0  0
    3.3130    7.8227    0.0000 C   0  0  1  0  0  0
    2.7027    6.4525    0.0000 C   0  0
    4.7803    8.1344    0.0000 O   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    7.5955    2.7333    0.0000 F   0  0
    1.7662    1.3123    0.0000 F   0  0
   11.3962    4.2655    0.0000 O   0  0
   11.3962    2.7655    0.0000 S   0  0
   10.0970    2.0159    0.0000 O   0  0
   12.6955    2.0159    0.0000 O   0  0
   11.3962    1.2655    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  6
  3 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 25 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <name>
CCI_2022

> <id>
30435

> <plate>
HYCPK24639

> <well>
D3

> <supplier_cmpd_name>
Larotrectinib sulfate

> <ctcr_id>
12694

> <supplier_cmpd_id>
HY-12866A

> <smiles>
C1C[C@@H](N(C1)c1nc2c(cnn2cc1)NC(=O)N1CC[C@@H](C1)O)c1c(ccc(c1)F)F.OS(=O)(=O)O

> <pd_targets>
{NTRK1,NTRK3,NTRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Trk family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","Signalling to ERKs","Activated NTRK3 signals through PI3K"
,"Activation of TRKA receptors","Prolonged ERK activation events","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{NTRK1,NTRK2,NTRK3}

> <broad_moa>
{"tropomyosin receptor kinase inhibitor"}

> <synonyms>
{"Larotrectinib sulfate","LOXO-101 sulfate","LOXO101 sulfate",1223405-08-0,1223405080,"ARRY-470 sulfate","ARRY470 sulfate","LOXO-101 (sulfate)","LOXO101 (sulfate)",UNII-RDF76R62ID,UNIIRDF76R62ID,RDF76
R62ID,"1223405-08-0 (sulfate)","1223405080 (sulfate)","Vitrakvi (TN)",LOXO-101(sulfate),LOXO101(sulfate),"Larotrectinib sulfate (USAN)",SCHEMBL2239598,CHE,T6880}

> <pdid>
PD024480

> <targets>
{"Trk receptor",Trk,Apoptosis,"Trk Receptor"}

> <classes>
{Tyrosine Kinase/Adaptors,Apoptosis,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{67330085}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0130    0.0000 F   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
    0.0140    5.9954    0.0000 C   0  0
    1.3156    6.7409    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -1.0338   -4.4109    0.0000 F   0  0
   -3.3031   -3.1010    0.0000 F   0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  3  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  6
 24 26  1  0
 26  5  1  0
 26 19  2  0
M  END
> <name>
CCI_2022

> <id>
30436

> <plate>
HYCPK24634

> <well>
G20

> <supplier_cmpd_name>
PT-2385

> <ctcr_id>
14135

> <supplier_cmpd_id>
HY-12867

> <smiles>
CS(=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[C@@H](O)c13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12867,PT-2385,PT-2385}

> <pdid>
PD062189

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6076    5.9975    0.0000 C   0  0
   -2.6107    7.4975    0.0000 C   0  0
   -1.3132    8.2502    0.0000 C   0  0
   -0.0126    7.5029    0.0000 C   0  0
   -0.0095    6.0029    0.0000 C   0  0
   -1.3163    9.7509    0.0000 C   0  0
   -2.6157   10.5005    0.0000 C   0  0
   -2.6164   12.0005    0.0000 C   0  0
   -1.3177   12.7511    0.0000 C   0  0
   -0.0183   12.0017    0.0000 C   0  0
   -0.0176   10.5017    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5949   -7.5008    0.0000 N   0  3
   -1.2948   -8.2490    0.0000 O   0  0
   -3.8927   -8.2531    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  4 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  2  1  0
 32 22  2  0
 27 33  1  0
 33 34  2  0
 33 35  1  0
M  CHG  2  33   1  35  -1
M  END
> <name>
CCI_2022

> <id>
30437

> <plate>
HYCPK24634

> <well>
G4

> <supplier_cmpd_name>
PGAM1-IN-2

> <ctcr_id>
14139

> <supplier_cmpd_id>
HY-128682

> <smiles>
Oc1cc(NS(=O)(=O)c2ccc(cc2)c3ccccc3)cc4Oc5ccc(cc5C(=O)c14)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128682,PGAM1-IN-2,PGAM1-IN-2}

> <pdid>
PD157266

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
    6.4458   -1.8433    0.0000 C   0  0
    7.4106   -2.9853    0.0000 C   0  0
    8.8868   -2.7191    0.0000 N   0  0
    9.3943   -1.3075    0.0000 C   0  0
    8.4256   -0.1623    0.0000 C   0  0
    6.9494   -0.4285    0.0000 N   0  0
    8.9334    1.2500    0.0000 C   0  0
   10.3656    1.6508    0.0000 N   0  0
   10.4097    3.1502    0.0000 N   0  0
    8.9974    3.6554    0.0000 C   0  0
    8.0804    2.4683    0.0000 O   0  0
    8.5765    5.0933    0.0000 C   0  0
    9.6118    6.1787    0.0000 C   0  0
    7.1189    5.4477    0.0000 C   0  0
    8.1544    6.5327    0.0000 C   0  0
   10.8705   -1.0413    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 22 34  1  0
M  END
> <name>
CCI_2022

> <id>
30438

> <plate>
HYCPK24643

> <well>
N7

> <supplier_cmpd_name>
AZD-8835

> <ctcr_id>
12238

> <supplier_cmpd_id>
HY-12869

> <smiles>
CCn1c(nc(n1)C1CCN(CC1)C(=O)CCO)c1cnc(c(n1)c1nnc(o1)C(C)(C)C)N

> <pd_targets>
{PIK3CB,PIK3CA,PIK3CG,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Immune System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lip
ids","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Signaling by FGFR in disease","Phospholipid metabolism","Signaling by Interleukins","Insulin receptor signalling cascade","S
ignaling by FGFR1 in disease","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane"
,"Interleukin receptor SHC signaling","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CA,PIK3CD}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{AZD8835,AZD-8835,1620576-64-8,1620576648,"AZD 8835",UNII-8B97A88D35,UNII8B97A88D35,8B97A88D35,"compound 25 (PMID: 26475521)",GTPL8915,CHEMBL3894518,SCHEMBL15877923,"AZD 8835 (WHO-DD)","AZD 8835 (WHOD
D)",BDBM185362,BCP20347,EX-A2295,EXA2295,NSC786099,s7966,ZINC145460849,CCG-269444,CCG269444,CS-4984,CS4984,NSC-786099,T6774}

> <pdid>
PD012802

> <targets>
{PI3K,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{76685059}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    5.0987    0.0077    0.0000 *   0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 O   0  5
   -2.7248   -1.2135    0.0000 V   0  1
   -4.2091   -1.4297    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -4.0708   -0.8867    0.0000 O   0  5
   -2.9663    0.1283    0.0000 O   0  5
   -3.2228   -2.6254    0.0000 O   0  5
   -4.1971   -1.4848    0.0000 O   0  5
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
 12 13  2  3
 13  3  1  0
 10 14  1  0
 14 15  1  0
 15 10  1  0
 10 16  1  0
 16 17  1  0
 17 10  1  0
M  CHG  6   9  -1  10   3  14  -1  15  -1  16  -1  17  -1
A    1
2 K+
M  END
> <name>
CCI_2022

> <id>
30439

> <plate>
HYCPK24643

> <well>
N9

> <supplier_cmpd_name>
BpV(HOpic)

> <ctcr_id>
15603

> <supplier_cmpd_id>
HY-128693

> <smiles>
['2 K+'].OC1=CC=C2C(=O)[O-][V+3]34(=O)([N]2=C1)([O-][O-]3)[O-][O-]4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128693,BpV(HOpic),BpV(HOpic)}

> <pdid>

> <targets>
{PTEN}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    7.7858   -3.6531    0.0000 O   0  0
    8.8026   -4.7570    0.0000 C   0  0
    8.3548   -6.1886    0.0000 O   0  0
   10.2672   -4.4293    0.0000 C   0  0
   11.2851   -5.5311    0.0000 C   0  0
   12.7482   -5.2006    0.0000 C   0  0
   13.1936   -3.7683    0.0000 C   0  0
   12.1758   -2.6664    0.0000 C   0  0
   10.7126   -2.9969    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 12  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 29 28  1  1
 29  2  1  0
 29 11  1  0
M  END
> <name>
CCI_2022

> <id>
30440

> <plate>
HYCPK24634

> <well>
I6

> <supplier_cmpd_name>
Stanolone benzoate

> <ctcr_id>
14163

> <supplier_cmpd_id>
HY-128698

> <smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Androstanolone benzoate","Dihydrotestosterone benzoate",DHTB,HY-128698,"Stanolone benzoate","Stanolone benzoate"}

> <pdid>
PD126040

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 C   0  0
    2.6044   -4.4969    0.0000 C   0  0
    1.3070   -5.2494    0.0000 F   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 C   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
   -3.8943    0.7516    0.0000 F   0  0
   -6.5018   -3.7420    0.0000 C   0  0
   -7.7992   -2.9877    0.0000 C   0  0
   -9.1017   -3.7334    0.0000 C   0  0
  -10.3985   -2.9795    0.0000 O   0  0
   -9.1067   -5.2334    0.0000 O   0  0
   -1.3034   -3.7525    0.0000 F   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4135    4.4923    0.0000 C   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
30441

> <plate>
HYCPK24634

> <well>
E22

> <supplier_cmpd_name>
AZD9496

> <ctcr_id>
12250

> <supplier_cmpd_id>
HY-12870

> <smiles>
C[C@@H]1Cc2c([C@H](N1CC(C)(C)F)c1c(cc(cc1F)/C=C/C(=O)O)F)[nH]c1ccccc21

> <pd_targets>
{ESR1,NR3C1,PGR,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone recepto
r subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX1","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription","FOXO-media
ted transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{AZD9496,1639042-08-2,1639042082,AZD-9496,UNII-DA9P7LN909,UNIIDA9P7LN909,DA9P7LN909,CHEMBL3623004,"AZD 9496","1639042-08-2 (free base)","1639042082 (free base)","AZD-9496 maleate","AZD9496 maleate",SC
HEMBL16266273,SCHEMBL16266275,AMY16579,EX-A1326,EXA1326,BDBM50125052,MFCD28902195,NSC786959,s8372,ZINC219669733,CCG-269153,CCG269153,DB,T3975}

> <pdid>
PD057092

> <targets>
{ER¦Á,ER¦Á,ER¦Á,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{86287635}

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
30442

> <plate>
HYCPK24634

> <well>
M10

> <supplier_cmpd_name>
Diethyl oxalpropionate

> <ctcr_id>
13844

> <supplier_cmpd_id>
HY-128720

> <smiles>
CCOC(=O)C(C)C(=O)C(=O)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diethyl 2-methyl-3-oxosuccinate","Diethyl 2methyl3oxosuccinate",759-65-9,759659,"Methyloxalacetic Acid Diethyl Ester","Diethyl methyloxobutanedioate","Butanedioic acid, methyloxo-, diethyl ester","B
utanedioic acid, methyloxo, diethyl ester","diethyl 2-methyl-3-oxobutanedioate","diethyl 2methyl3oxobutanedioate","Diethyl Methyloxalacetate",Dieth,T4768,"Diethyl oxalpropionate"}

> <pdid>
PD124120

> <targets>
{others,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{97750}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6012    3.0008    0.0000 N   0  3
   -3.9013    3.7490    0.0000 O   0  0
   -1.3035    3.7531    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
M  CHG  2  15   1  17  -1
M  END
> <name>
CCI_2022

> <id>
30443

> <plate>
HYCPK24634

> <well>
M8

> <supplier_cmpd_name>
DNA2 inhibitor C5

> <ctcr_id>
14218

> <supplier_cmpd_id>
HY-128729

> <smiles>
OC(=O)c1cnc2c(cccc2c1O)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128729,"DNA2 inhibitor C5","DNA2 inhibitor C5"}

> <pdid>
PD126034

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
30444

> <plate>
HYCPK24633

> <well>
H14

> <supplier_cmpd_name>
Phenyl acetate

> <ctcr_id>
13873

> <supplier_cmpd_id>
HY-128733

> <smiles>
CC(=O)Oc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PHENYL ACETATE",122-79-2,122792,"Acetic acid phenyl ester","Phenol acetate",Acetylphenol,"Acetic acid, phenyl ester","Acetyl phenol","Acetic acid,phenyl ester","Fenylester kyseliny octove",Acetates,
"Fenylester kyseliny octove (Czech)",UNII-355G,UNII355G,T0650,"Phenyl acetate"}

> <pdid>
PD055443

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{31229}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 C   0  0
   -5.1981   -1.5046    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -6.5020    0.7432    0.0000 C   0  0
   -7.7996   -0.0089    0.0000 C   0  0
   -7.7973   -1.5087    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    2.5943    6.0071    0.0000 Cl  0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    5.1925    1.5071    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19  8  1  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
30445

> <plate>
HYCPK24637

> <well>
G20

> <supplier_cmpd_name>
LY3154207

> <ctcr_id>
14689

> <supplier_cmpd_id>
HY-128770

> <smiles>
C[C@@H]1N([C@@H](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128770,LY3154207,LY3154207}

> <pdid>
PD124803

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7905   -6.0071    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  2 18  1  0
  1 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  1  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
30446

> <plate>
HYCPK24641

> <well>
G12

> <supplier_cmpd_name>
Eliprodil

> <ctcr_id>
12718

> <supplier_cmpd_id>
HY-12881

> <smiles>
c1(C(CN2CCC(CC2)Cc2ccc(cc2)F)O)ccc(cc1)Cl

> <pd_targets>
{TSHR,GMNN,ADRA1A,ADRA1B,ADRA1D,NFKB1,CYP3A4,GRIN2C,ALOX15,NPSR1,CHRM1,THPO,TP53,IMPA1,BLM,FTL,GRIN2B,GRIN1,GRIN2A,MTOR}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Ion channel","Other cytosolic protein",Enzyme,"Transcription factor","Family A G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450",Oxi
doreductase,Hydrolase,Kinase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Ionotropic glutamate receptor","Cytochrome P450 family 3","Protein Kinase","Glycohormone rece
ptor","Monoamine receptor","NMDA receptor","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Adrenergic receptor","Cytochrome P450 3A4","Neuropeptid
e receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Inositol phosphate turnover","Kinases (EC 2.7.x.x)","Glycoprotein h
ormone receptors","CYP3 family","Ionotropic glutamate receptors",Lipoxygenases,"Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","Inositol monophosphatase",Atypical,"Phosphatidyl inosit
ol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Neuronal System","Signal Transduction",Hemostasis,"DNA Repair","Vesicle-mediated transport","Gene expression (Transcription)","Infectious disease",Mit
otic,"Cytokine Signaling in Immune system","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints"
,"Inositol phosphate metabolism","DNA Double-Strand Break Repair","Membrane Trafficking","RNA Polymerase II Transcription","Leishmania infection","Mitotic G1 phase and G1/S transition","Signaling by I
nterleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Platelet Aggregation (Plug Formation)"
,"G1/S DNA Damage Checkpoints","Synthesis of IP2",IP,"and Ins in the cytosol","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Leishmania parasite grow
th and survival","G1/S Transition","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Transcri
ptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Interleukin-1 signaling","Biosynthesis of maresins","Post 
NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","Regulation of TP53 
Activity","ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Long-term potentiation","Biosynthesis of DPAn-3-de
rived protectins and resolvins","Muscarinic acetylcholine receptors","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activatio
n of RAS signaling","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation 
upon Ca2+ influx through NMDA receptor","Regulation of TP53 Degradation"}

> <broad_targets>
{GRIN1,GRIN2B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{Eliprodil,119431-25-3,119431253,SL-820715,SL820715,CHEMBL28564,"SL 820715",alpha-(4-Chlorophenyl)-4-((4-fluorophenyl)methyl)-1-piperidineethanol,alpha(4Chlorophenyl)4((4fluorophenyl)methyl)1piperidin
eethanol,MFCD00866651,NCGC00092329-02,NCGC0009232902,DSSTox_CID_25744,DSSToxCID25744,DSSTox-CID-25744,"DSSTox CID 25744",DSSTox_RID_81089,DSSToxRID81089,DSSTox-RID-81089,"DSSTox RID 81089",DSSTox_GSID
_45744,DSSToxGSID45744,DSSTox-GSID-45744,"DSSTox GSID 45744","Eliprodil (INN)",1-(4-Chlorophenyl)-2,1(4Chlorophenyl)2,T1751}

> <pdid>
PD002738

> <targets>
{NR2B-NMDA,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{60703}

$$$$
CCI_2022
  SciTegic11012413012D

 58 61  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    9.0914   -5.2526    0.0000 C   0  0
   10.3931   -5.9981    0.0000 C   0  0
   11.6896   -5.2436    0.0000 C   0  0
   11.6844   -3.7436    0.0000 C   0  0
   10.3828   -2.9981    0.0000 C   0  0
    9.0864   -3.7526    0.0000 C   0  0
   18.0831   -3.7516    0.0000 C   0  0
   19.3834   -3.0039    0.0000 C   0  0
   19.3856   -1.5031    0.0000 C   0  0
   20.6859   -0.7553    0.0000 O   0  0
   18.0874   -0.7500    0.0000 C   0  0
   18.0873    0.7500    0.0000 C   0  0
   16.7883    1.5000    0.0000 C   0  0
   15.4893    0.7500    0.0000 C   0  0
   14.1902    1.5000    0.0000 O   0  0
   15.4893   -0.7500    0.0000 C   0  0
   16.7883   -1.5000    0.0000 C   0  0
   20.6816   -3.7570    0.0000 N   0  0
   20.6817   -5.2570    0.0000 C   0  0
   21.9807   -6.0070    0.0000 C   0  0
   23.2798   -5.2571    0.0000 C   0  0
   23.2798   -3.7571    0.0000 C   0  0
   21.9808   -3.0070    0.0000 C   0  0
   24.5811   -6.0048    0.0000 C   0  0
   25.8798   -5.2526    0.0000 C   0  0
   27.1814   -5.9981    0.0000 C   0  0
   28.4779   -5.2436    0.0000 C   0  0
   28.4727   -3.7436    0.0000 C   0  0
   27.1711   -2.9981    0.0000 C   0  0
   25.8747   -3.7526    0.0000 C   0  0
   34.8779   -0.3783    0.0000 O   0  0
   34.8779   -1.8783    0.0000 C   0  0  2  0  0  0
   33.5779   -2.6283    0.0000 C   0  0  1  0  0  0
   33.5779   -4.1283    0.0000 O   0  0
   32.2779   -1.8783    0.0000 C   0  0
   32.2779   -0.3783    0.0000 O   0  0
   30.9786   -2.6279    0.0000 O   0  0
   36.1779   -2.6283    0.0000 C   0  0
   36.1779   -4.1283    0.0000 O   0  0
   37.4771   -1.8788    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 39 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 50 49  1  1
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 53 55  2  0
 50 56  1  0
 56 57  1  0
 56 58  2  0
M  END
> <name>
CCI_2022

> <id>
30447

> <plate>
HYCPK24641

> <well>
C12

> <supplier_cmpd_name>
Ifenprodil (tartrate)

> <ctcr_id>
7281

> <supplier_cmpd_id>
HY-12882A

> <smiles>
CC(C(O)c1ccc(O)cc1)N2CCC(CC2)Cc3ccccc3.CC(C(O)c4ccc(O)cc4)N5CCC(CC5)Cc6ccccc6.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ifenprodil tartrate",23210-58-4,23210584,"Ifenprodil (tartrate)",UNII-89CTB4XUF7,UNII89CTB4XUF7,89CTB4XUF7,"23210-58-4 (tartrate)","23210584 (tartrate)","IFENPRODIL HEMITARTRATE","Cerocral (TN)","EI
NECS 245-493-5","EINECS 2454935","Ifenprodil tartrate (JAN)","Ifenprodil tartrate (JP17)",SCHEMBL1650040,CHEBI:31,T1186,S4091,"Ifenprodil Tartrate"}

> <pdid>

> <targets>
{Others,iGluR,Potassium Channel}

> <classes>
{Neuronal Signaling,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{656586}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1985   -2.9860    0.0000 F   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
   -5.2096   -5.9864    0.0000 S   0  0
   -5.2143   -7.4864    0.0000 O   0  0
   -6.5108   -6.7325    0.0000 O   0  0
   -6.5072   -5.2323    0.0000 N   0  0
   -7.8095   -5.9782    0.0000 C   0  0
   -9.1600   -5.3553    0.0000 C   0  0
  -10.1653   -6.4686    0.0000 S   0  0
   -9.4171   -7.7687    0.0000 C   0  0
   -7.9495   -7.4589    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <name>
CCI_2022

> <id>
30448

> <plate>
HYCPK24644

> <well>
G7

> <supplier_cmpd_name>
PF 05089771

> <ctcr_id>
15678

> <supplier_cmpd_id>
HY-12883

> <smiles>
Nc1n[nH]cc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)S(=O)(=O)Nc4cscn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12883,"PF 05089771","PF 05089771"}

> <pdid>
PD101769

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7989    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
M  END
> <name>
CCI_2022

> <id>
30449

> <plate>
HYCPK24635

> <well>
C15

> <supplier_cmpd_name>
Eprodisate

> <ctcr_id>
14286

> <supplier_cmpd_id>
HY-128849

> <smiles>
OS(=O)(=O)CCCS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128849,Eprodisate,Eprodisate}

> <pdid>
PD014191

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 50  0  0  1  0            999 V2000
  -11.8904    0.2738    0.0000 C   0  0
  -12.4667   -1.1111    0.0000 C   0  0
  -10.9792   -0.9175    0.0000 C   0  0
  -11.5546   -2.3030    0.0000 C   0  0
  -10.0662   -2.1100    0.0000 O   0  0
   -9.1542   -3.3018    0.0000 P   0  0
   -9.7305   -4.6867    0.0000 O   0  0
   -8.2432   -4.4935    0.0000 O   0  0
   -7.6658   -3.1088    0.0000 O   0  0
   -6.7537   -4.3007    0.0000 P   0  0
   -7.3300   -5.6856    0.0000 O   0  0
   -5.8427   -5.4924    0.0000 O   0  0
   -5.2654   -4.1077    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1046   -7.6686    0.0000 O   0  0
   -0.9618   -8.6416    0.0000 P   0  0
   -1.2319  -10.1170    0.0000 O   0  0
    0.4512   -8.1382    0.0000 O   0  0
    0.1808   -9.6134    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  -13.9551   -1.3041    0.0000 C   0  0  1  0  0  0
  -14.5313   -2.6889    0.0000 O   0  0
  -14.8671   -0.1122    0.0000 C   0  0
  -14.2908    1.2727    0.0000 O   0  0
  -16.3555   -0.3052    0.0000 N   0  0
  -17.2676    0.8867    0.0000 C   0  0
  -18.7559    0.6937    0.0000 C   0  0
  -19.6680    1.8856    0.0000 C   0  0
  -19.0917    3.2705    0.0000 O   0  0
  -21.1564    1.6926    0.0000 N   0  0
  -22.0685    2.8845    0.0000 C   0  0
  -23.5568    2.6915    0.0000 C   0  0
  -24.4684    3.8827    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 15  1  0
 20 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 17 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
 35 29  1  0
  2 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <name>
CCI_2022

> <id>
30450

> <plate>
HYCPK24633

> <well>
F6

> <supplier_cmpd_name>
Coenzyme A

> <ctcr_id>
13949

> <supplier_cmpd_id>
HY-128851

> <smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128851,"Coenzyme A","Coenzyme A"}

> <pdid>
PD014557

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.1016    2.2364    0.0000 C   0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.7016    2.2318    0.0000 C   0  0
  -13.0029    2.9796    0.0000 C   0  0
  -14.3015    2.2273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.1995    1.4701    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10  2  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
30451

> <plate>
HYCPK24645

> <well>
B7

> <supplier_cmpd_name>
Docebenone

> <ctcr_id>
15770

> <supplier_cmpd_id>
HY-12886

> <smiles>
CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AA 861",HY-12886,Docebenone,Docebenone}

> <pdid>
PD002821

> <targets>
{Ferroptosis,Lipoxygenase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4948    0.7442    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0  1  0  0  0
   -1.3011    3.7503    0.0000 C   0  0
   -0.4350    3.2505    0.0000 C   0  0
   -1.3010    5.2503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21  6  1  0
 21 22  2  0
 23 18  1  6
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
30452

> <plate>
HYCPK24637

> <well>
K20

> <supplier_cmpd_name>
EHP-101

> <ctcr_id>
14731

> <supplier_cmpd_id>
HY-128872

> <smiles>
CCCCCC1=C(NCc2ccccc2)C(=O)C(=C(O)C1=O)[C@@H]3C=C(C)CC[C@H]3C(=C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VCE-004.8,HY-128872,EHP-101,EHP-101}

> <pdid>
PD157282

> <targets>
{Cannabinoid Receptor,HIF/HIF Prolyl-Hydroxylase,PPAR}

> <classes>
{Cell Cycle/DNA Damage,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 30  0  0  1  0            999 V2000
    7.7794  -12.0187    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4920   -5.2654    0.0000 C   0  0
    7.7894   -6.0199    0.0000 C   0  0
    9.0920   -5.2745    0.0000 C   0  0
   10.3893   -6.0290    0.0000 O   0  0
   11.6912   -5.2839    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5053    0.0000 C   0  0
    6.4928   -0.7545    0.0000 C   0  0
    6.4933    0.7455    0.0000 O   0  0
    7.7919   -1.5045    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
M  END
> <name>
CCI_2022

> <id>
30453

> <plate>
HYCPK24637

> <well>
A22

> <supplier_cmpd_name>
Dexloxiglumide

> <ctcr_id>
16028

> <supplier_cmpd_id>
HY-128878

> <smiles>
CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128878,Dexloxiglumide,Dexloxiglumide}

> <pdid>
PD008711

> <targets>
{Cholecystokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   12.7891   -4.9302    0.0000 Br  0  0
   10.2891   -4.9302    0.0000 Br  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6782   -6.1184    0.0000 S   0  0
    3.1427   -7.5447    0.0000 N   0  0
    4.6427   -7.5438    0.0000 C   0  0
    5.1053   -6.1169    0.0000 N   0  0
    5.5255   -8.7573    0.0000 C   0  0
    5.0220  -10.1650    0.0000 C   0  0
    5.9932  -11.3081    0.0000 C   0  0
    7.4688  -11.0386    0.0000 C   0  0
    7.9732   -9.6260    0.0000 C   0  0
    7.0020   -8.4828    0.0000 C   0  0
    2.2613   -8.7594    0.0000 C   0  0
    0.7669   -8.7155    0.0000 C   0  0
   -0.0202   -9.9924    0.0000 C   0  0
    0.6922  -11.3125    0.0000 C   0  0
    2.1915  -11.3556    0.0000 C   0  0
    2.9786  -10.0787    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
30454

> <plate>
HYCPK24643

> <well>
H15

> <supplier_cmpd_name>
VP3.15 (dihydrobromide)

> <ctcr_id>
15547

> <supplier_cmpd_id>
HY-128879A

> <smiles>
Br.Br.C(CN1CCOCC1)\N=C\2/SN(C(=N2)c3ccccc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128879A,"VP3.15 (dihydrobromide)","VP3.15 (dihydrobromide)"}

> <pdid>
PD126120

> <targets>
{GSK-3,Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 N   0  0
   -6.8054    3.2859    0.0000 N   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -7.4158    4.6569    0.0000 C   0  0
   -6.4406    5.7989    0.0000 C   0  0
   -6.9459    7.2112    0.0000 C   0  0
   -8.4217    7.4798    0.0000 C   0  0
   -9.3922    6.3361    0.0000 C   0  0
   -8.8869    4.9237    0.0000 C   0  0
   -9.8570    3.7797    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6071   -5.9984    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
M  END
> <name>
CCI_2022

> <id>
30455

> <plate>
HYCPK24644

> <well>
A5

> <supplier_cmpd_name>
EN6

> <ctcr_id>
15626

> <supplier_cmpd_id>
HY-128892

> <smiles>
Fc1ccc(NC(=O)c2cnn(c2)c3ccccc3F)cc1NC(=O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128892,EN6,EN6}

> <pdid>
PD126118

> <targets>
{Autophagy,Proton Pump}

> <classes>
{Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17  6  2  0
 17 18  1  0
 18  4  1  0
M  END
> <name>
CCI_2022

> <id>
30456

> <plate>
HYCPK24633

> <well>
F16

> <supplier_cmpd_name>
KL1333

> <ctcr_id>
13942

> <supplier_cmpd_id>
HY-128895

> <smiles>
CC(C)c1nc2c3ccccc3C(=O)C(=O)c2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128895,KL1333,KL1333}

> <pdid>
PD126117

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    6.4881   -5.2660    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    7.7952   -3.0210    0.0000 O   0  0
    5.1959   -3.0115    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  2  0
 24 14  1  0
 18 25  1  0
M  END
> <name>
CCI_2022

> <id>
30457

> <plate>
HYCPK24641

> <well>
L12

> <supplier_cmpd_name>
Ac-Lys-AMC

> <ctcr_id>
15331

> <supplier_cmpd_id>
HY-128919

> <smiles>
CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2C(=CC(=O)Oc2c1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128919,Ac-Lys-AMC,Ac-Lys-AMC}

> <pdid>
PD157290

> <targets>
{HDAC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    8.5559   -4.4014    0.0000 O   0  0
    7.0560   -4.4066    0.0000 C   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
    7.0469   -1.8086    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
30458

> <plate>
HYCPK24643

> <well>
N19

> <supplier_cmpd_name>
SKI V

> <ctcr_id>
15600

> <supplier_cmpd_id>
HY-12895

> <smiles>
Oc1ccc(\C=C\2/Oc3ccccc3C2=O)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12895,"SKI V","SKI V"}

> <pdid>
PD127776

> <targets>
{Apoptosis,PI3K,SphK}

> <classes>
{Apoptosis,Immunology/Inflammation,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  1  0            999 V2000
   -2.3989    3.9653    0.0000 C   0  0
   -0.9027    3.8578    0.0000 C   0  0
   -0.2479    2.5100    0.0000 C   0  0
   -0.9983    1.2112    0.0000 C   0  0
   -2.4931    1.0872    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 N   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.2521    0.2600    0.0000 C   0  0  1  0  0  0
    5.6029    1.6105    0.0000 C   0  0
    6.4481    2.8507    0.0000 C   0  0
    5.7975    4.2032    0.0000 C   0  0
    6.6422    5.4427    0.0000 O   0  0
    4.3017    4.3154    0.0000 O   0  0
    5.5017   -1.0388    0.0000 C   0  0  2  0  0  0
    4.0069   -1.1628    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.8124    0.0005    0.0000 C   0  0
    7.8162   -1.4995    0.0000 O   0  0
    9.1112    0.7509    0.0000 O   0  0
    9.1107    2.2509    0.0000 C   0  0
   10.4095    3.0014    0.0000 O   0  0
    7.8114    3.0005    0.0000 C   0  0
    5.9520    1.0332    0.0000 C   0  0
    6.1601   -0.4523    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    5.2000    3.0000    0.0000 N   0  0
    6.5000    2.2500    0.0000 C   0  0
    3.3500   -3.7205    0.0000 C   0  0
    1.8500   -3.7205    0.0000 C   0  0
    1.0109   -4.9619    0.0000 C   0  0
    1.6666   -6.3110    0.0000 C   0  0
    4.2049   -4.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 14 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 34 35  1  0
 35  6  2  0
 32 36  1  0
 36 37  1  0
 37 23  1  0
 37 29  2  0
 10 38  1  0
 38 39  2  3
 39  8  1  0
 39 40  1  0
 40 41  2  0
 38 42  1  0
M  END
> <name>
CCI_2022

> <id>
30459

> <plate>
HYCPK24635

> <well>
E9

> <supplier_cmpd_name>
Purpurin 18

> <ctcr_id>
14317

> <supplier_cmpd_id>
HY-128972

> <smiles>
CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)O)[C@@H]4C)c5C(=O)OC(=O)c6c(C)c(cc1n2)[nH]c56)C(=C3C=C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128972,"Purpurin 18","Purpurin 18"}

> <pdid>
PD157294

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    6.3933   -1.1285    0.0000 Br  0  0
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
M  END
> <name>
CCI_2022

> <id>
30460

> <plate>
HYCPK24633

> <well>
D4

> <supplier_cmpd_name>
m-Tyramine (hydrobromide)

> <ctcr_id>
13927

> <supplier_cmpd_id>
HY-128975

> <smiles>
Br.NCCc1cccc(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128975,"m-Tyramine (hydrobromide)","m-Tyramine (hydrobromide)"}

> <pdid>
PD101890

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4719   -8.2606    0.0000 C   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -2.6011   -3.0008    0.0000 N   0  3
   -3.9013   -3.7490    0.0000 O   0  0
   -1.3034   -3.7531    0.0000 O   0  5
   -5.1969    1.5004    0.0000 C   0  0
   -5.1978    3.0004    0.0000 F   0  0
   -6.4957    0.7500    0.0000 F   0  0
   -6.4963    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 14  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  25   1  27  -1
M  END
> <name>
CCI_2022

> <id>
30461

> <plate>
HYCPK24636

> <well>
O7

> <supplier_cmpd_name>
Macozinone

> <ctcr_id>
13540

> <supplier_cmpd_id>
HY-12903

> <smiles>
C1CCC(CC1)CN1CCN(CC1)c1nc(=O)c2cc(cc(c2s1)[N+](=O)[O-])C(F)(F)F

> <pd_targets>
{CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"DPRE1 inhibitor"}

> <synonyms>
{PBTZ169,Macozinone,1377239-83-2,1377239832,PBTZ-169,UNII-A3M1353L40,UNIIA3M1353L40,A3M1353L40,"Macozinone (INN)",SCHEMBL6128230,CHEMBL3330226,BTZ-169,BTZ169,"PBTZ 169;PBTZ-169","PBTZ 169;PBTZ169",BCP
18094,EX-A1013,EXA1013,"PBTZ-169;PBTZ 169;Macozinone","PBTZ169;PBTZ 169;Macozinone",BDBM50515570,MFCD28902203,s6549,AKOS030526001,ZINC1414,T3583}

> <pdid>
PD071426

> <targets>
{DprE1,Antibiotic,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{57331386}

$$$$
CCI_2022
  SciTegic11012413012D

 18 16  0  0  0  0            999 V2000
   12.7943   -1.8789    0.0000 1/2 0  0
    5.1937   -3.0093    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9943   -0.3789    0.0000 O   0  0
    8.9943   -1.8789    0.0000 S   0  0
    7.6950   -2.6285    0.0000 O   0  0
   10.2936   -2.6285    0.0000 O   0  0
    8.9943   -3.3789    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
A    1
1/2
M  END
> <name>
CCI_2022

> <id>
30462

> <plate>
HYCPK24635

> <well>
C11

> <supplier_cmpd_name>
Iobenguane (sulfate)

> <ctcr_id>
15993

> <supplier_cmpd_id>
HY-129040A

> <smiles>
['1/2'].NC(=N)NCc1cccc(I)c1.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MIBG (sulfate)",HY-129040A,"Iobenguane (sulfate)","Iobenguane (sulfate)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
   15.3893   -0.0017    0.0000 (Z) 0  0
   12.8893   -0.0017    0.0000 Cl  0  0
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8982   -0.7550    0.0000 C   0  0
    5.1971   -1.5054    0.0000 C   0  0
    6.4964   -0.7559    0.0000 C   0  0
    6.4970    0.7441    0.0000 C   0  0
    7.7955    1.4967    0.0000 O   0  0
    7.7939    2.9975    0.0000 C   0  0
    9.0924    3.7501    0.0000 C   0  0
    9.0908    5.2510    0.0000 N   0  0
   10.3886    6.0031    0.0000 C   0  0
    5.1982    1.4946    0.0000 C   0  0
    3.8989    0.7451    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 23 13  1  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
A    1
(Z)
M  END
> <name>
CCI_2022

> <id>
30463

> <plate>
HYCPK24642

> <well>
B8

> <supplier_cmpd_name>
N-Desmethyltamoxifen (hydrochloride)

> <ctcr_id>
15373

> <supplier_cmpd_id>
HY-129099A

> <smiles>
['(Z)'].Cl.CC\C(=C(/c1ccccc1)\c2ccc(OCCNC)cc2)\c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129099A,"N-Desmethyltamoxifen (hydrochloride)","N-Desmethyltamoxifen (hydrochloride)"}

> <pdid>
PD126104

> <targets>
{Drug Metabolite,Estrogen Receptor/ERR,PKC}

> <classes>
{Epigenetics,Metabolic Enzyme/Protease,Others,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0097   -3.2952    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <name>
CCI_2022

> <id>
30464

> <plate>
HYCPK24641

> <well>
E4

> <supplier_cmpd_name>
Clomethiazole

> <ctcr_id>
16111

> <supplier_cmpd_id>
HY-129105

> <smiles>
Cc1ncsc1CCCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129105,Clomethiazole,Clomethiazole}

> <pdid>
PD013687

> <targets>
{Cytochrome P450,GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9986    0.0000 C   0  0
   -2.6056    4.4986    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -5.1851   -3.0099    0.0000 C   0  0
   -6.4811   -3.7652    0.0000 F   0  0
   -3.8833   -3.7550    0.0000 F   0  0
   -5.1792   -4.5099    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
CCI_2022

> <id>
30465

> <plate>
HYCPK24636

> <well>
G7

> <supplier_cmpd_name>
ML318

> <ctcr_id>
14529

> <supplier_cmpd_id>
HY-129123

> <smiles>
Fc1ccc(cc1)C(C#N)c2cccc(n2)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129123,ML318,ML318}

> <pdid>
PD015854

> <targets>
{Antibiotic}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 72 79  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 N   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4998    3.7409    0.0000 C   0  0
   -7.7962    2.9864    0.0000 C   0  0
   -7.7910    1.4864    0.0000 C   0  0
   -6.4894    0.7409    0.0000 C   0  0
   -5.1930    1.4954    0.0000 N   0  0
   -9.0881    0.7315    0.0000 N   0  0
  -10.3910    1.4749    0.0000 C   0  0
  -11.6862    0.7183    0.0000 C   0  0
  -11.6787   -0.7816    0.0000 N   0  0
  -10.3758   -1.5251    0.0000 C   0  0
   -9.0806   -0.7685    0.0000 C   0  0
  -12.9731   -1.5413    0.0000 C   0  0
  -14.2772   -0.8001    0.0000 O   0  0
  -12.9633   -3.0421    0.0000 C   0  0
  -14.2577   -3.8017    0.0000 C   0  0
  -14.2480   -5.3025    0.0000 C   0  0
  -15.5424   -6.0621    0.0000 C   0  0
  -15.5327   -7.5629    0.0000 C   0  0
  -16.8270   -8.3226    0.0000 C   0  0
  -18.1311   -7.5814    0.0000 O   0  0
  -16.8173   -9.8234    0.0000 N   0  0
  -18.1117  -10.5830    0.0000 C   0  0  2  0  0  0
  -18.1020  -12.0838    0.0000 C   0  0
  -16.7979  -12.8250    0.0000 O   0  0
  -19.3964  -12.8434    0.0000 N   0  0
  -20.7509  -12.2292    0.0000 C   0  0
  -21.7489  -13.3490    0.0000 C   0  0  2  0  0  0
  -23.2415  -13.1998    0.0000 O   0  0
  -20.9924  -14.6442    0.0000 C   0  0
  -19.5267  -14.3249    0.0000 C   0  0  1  0  0  0
  -18.3987  -15.3108    0.0000 C   0  0
  -18.6892  -16.7824    0.0000 O   0  0
  -16.9780  -14.8268    0.0000 N   0  0
  -15.8479  -15.8144    0.0000 C   0  0
  -14.4273  -15.3303    0.0000 C   0  0
  -13.2963  -16.3157    0.0000 C   0  0
  -11.8774  -15.8291    0.0000 C   0  0
  -11.5895  -14.3570    0.0000 C   0  0
  -12.7203  -13.3716    0.0000 C   0  0
  -14.1392  -13.8582    0.0000 C   0  0
  -10.1699  -13.8701    0.0000 C   0  0
   -9.7525  -12.4426    0.0000 S   0  0
   -8.2528  -12.4158    0.0000 C   0  0
   -7.7639  -13.8339    0.0000 N   0  0
   -8.9615  -14.7371    0.0000 C   0  0
   -8.9436  -16.2370    0.0000 C   0  0
  -19.4181   -9.8441    0.0000 C   0  0
  -20.7109  -10.6048    0.0000 C   0  0
  -20.7233   -9.1050    0.0000 C   0  0
  -19.4309   -8.3442    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 37  1  0
 42 43  1  6
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 53  2  0
 57 58  1  0
 34 59  1  0
 59 60  1  0
 59 61  1  0
 59 62  1  0
 10 63  1  0
 63 64  2  0
 64  7  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 66  1  0
 65 71  1  0
 71  4  1  0
 71 72  2  0
M  END
> <name>
CCI_2022

> <id>
30466

> <plate>
HYCPK24646

> <well>
D20

> <supplier_cmpd_name>
XY028-133

> <ctcr_id>
15900

> <supplier_cmpd_id>
HY-129180

> <smiles>
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCN(CC4)C(=O)CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)nc2N(C8CCCC8)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129180,XY028-133,XY028-133}

> <pdid>
PD157304

> <targets>
{CDK,PROTAC}

> <classes>
{Cell Cycle/DNA Damage,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 F   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 N   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1842   -6.0041    0.0000 N   0  0
   -5.1766   -7.5041    0.0000 C   0  0
   -6.4718   -8.2606    0.0000 C   0  0
   -7.7746   -7.5172    0.0000 C   0  0
   -7.7822   -6.0172    0.0000 C   0  0
   -9.0873   -5.2761    0.0000 C   0  0
  -10.3814   -6.0345    0.0000 O   0  0
   -9.0975   -3.7761    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 F   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  2  0
 26  9  1  0
M  END
> <name>
CCI_2022

> <id>
30467

> <plate>
HYCPK24645

> <well>
B16

> <supplier_cmpd_name>
ASLAN003

> <ctcr_id>
15765

> <supplier_cmpd_id>
HY-129239

> <smiles>
COc1cccc(c1)c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ASLAN003,HY-129239,Farudodstat,ASLAN003}

> <pdid>
PD126100

> <targets>
{Apoptosis,Dihydroorotate Dehydrogenase,DNA/RNA Synthesis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5401   -9.6216    0.0000 C   0  0
    1.7928   -8.3210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 N   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 N   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 N   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
   -1.3076    8.2492    0.0000 C   0  0
   -0.0103    9.0017    0.0000 C   0  0
    1.2902    8.2546    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 14 20  2  0
 20  9  1  0
 20 21  1  0
 21  7  1  0
 11 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
30468

> <plate>
HYCPK24645

> <well>
C13

> <supplier_cmpd_name>
SPR719

> <ctcr_id>
15774

> <supplier_cmpd_id>
HY-12930

> <smiles>
CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)c4cnc(nc4)C(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VXc-486,HY-12930,SPR719,SPR719}

> <pdid>
PD157308

> <targets>
{Bacterial,Topoisomerase}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5002    3.7446    0.0000 N   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
  -10.4045    5.9823    0.0000 N   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -6.4947    0.7442    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -3.8943   -0.7516    0.0000 O   0  0
   -1.3028    3.7529    0.0000 C   0  0
   -0.0012    3.0071    0.0000 C   0  0
    1.2954    3.7613    0.0000 C   0  0
    1.2906    5.2612    0.0000 C   0  0
    2.5880    6.0158    0.0000 C   0  0
    3.8846    6.7699    0.0000 N   0  0
   -0.0108    6.0071    0.0000 C   0  0
   -0.0156    7.5071    0.0000 F   0  0
   -1.3074    5.2530    0.0000 C   0  0
   10.2964    0.0037    0.0000 O   0  0
   10.2969    1.5037    0.0000 S   0  0
   11.5964    2.2529    0.0000 O   0  0
   11.5955    0.7531    0.0000 O   0  0
    8.9971    2.2541    0.0000 C   0  0
    8.9971    3.7541    0.0000 C   0  0
    7.6981    4.5041    0.0000 C   0  0
    6.3990    3.7541    0.0000 C   0  0
    6.3990    2.2541    0.0000 C   0  0
    7.6981    1.5041    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 10  1  0
 23 24  2  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  3  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
 33 25  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END
> <name>
CCI_2022

> <id>
30469

> <plate>
HYCPK24641

> <well>
F14

> <supplier_cmpd_name>
CC-90011 (benzenesulfonate)

> <ctcr_id>
15296

> <supplier_cmpd_id>
HY-129388B

> <smiles>
COc1ccc(cc1F)C2=C(N=C(N3CCC(N)CC3)N(C)C2=O)c4ccc(C#N)c(F)c4.OS(=O)(=O)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CC-90011 (benzenesulfonate)","LSD1-IN-7 (benzenesulfonate)",HY-129388B,"Pulrodemstat (benzenesulfonate)","CC-90011 (benzenesulfonate)"}

> <pdid>

> <targets>
{Histone Demethylase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0102   -7.5017    0.0000 O   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3199   -9.7482    0.0000 C   0  0
    2.6227  -10.4916    0.0000 C   0  0
    3.9180   -9.7351    0.0000 C   0  0
    3.9104   -8.2351    0.0000 C   0  0
    2.6076   -7.4917    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1010    3.7329    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 10  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
M  END
> <name>
CCI_2022

> <id>
30470

> <plate>
HYCPK24639

> <well>
B11

> <supplier_cmpd_name>
Orelabrutinib

> <ctcr_id>
14949

> <supplier_cmpd_id>
HY-129390

> <smiles>
NC(=O)c1ccc(nc1c2ccc(Oc3ccccc3)cc2)C4CCN(CC4)C(=O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ICP-022,HY-129390,Orelabrutinib,Orelabrutinib}

> <pdid>
PD126927

> <targets>
{Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6028   -5.9967    0.0000 N   0  0
    1.3002   -3.7488    0.0000 N   0  0
   -2.5939   -6.0054    0.0000 C   0  0
   -3.9473   -5.3886    0.0000 C   0  0
   -4.9475   -6.5065    0.0000 N   0  0
   -6.4383   -6.3578    0.0000 C   0  0
   -7.3149   -7.5760    0.0000 C   0  0
   -8.8077   -7.4293    0.0000 C   0  0
   -9.6813   -8.6486    0.0000 C   0  0
   -9.0621  -10.0149    0.0000 C   0  0
   -7.5693  -10.1617    0.0000 C   0  0
   -6.6957   -8.9423    0.0000 N   0  0
   -6.9497  -11.5287    0.0000 C   0  0
   -5.4569  -11.6751    0.0000 C   0  0
   -6.3299  -12.8946    0.0000 C   0  0
   -7.8225  -12.7486    0.0000 O   0  0
   -4.1934   -7.8032    0.0000 N   0  0
   -2.7271   -7.4867    0.0000 N   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 17 29  1  0
 29 30  2  0
 30 15  1  0
  3 31  1  0
 31 32  3  0
M  END
> <name>
CCI_2022

> <id>
30471

> <plate>
HYCPK24639

> <well>
D14

> <supplier_cmpd_name>
AB928

> <ctcr_id>
14977

> <supplier_cmpd_id>
HY-129393

> <smiles>
Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129393,AB928,AB928}

> <pdid>
PD126004

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -2.0182   -5.7807    0.0000 C   0  0
   -0.9161   -6.7982    0.0000 C   0  0  2  0  0  0
    0.4227   -7.4748    0.0000 C   0  0
    1.0992   -6.1360    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2357   -8.2617    0.0000 C   0  0
   -2.6665   -8.7121    0.0000 O   0  0
   -0.1300   -9.2765    0.0000 N   0  0
    1.3025   -8.8289    0.0000 C   0  0
    2.4071   -9.8449    0.0000 C   0  0
    3.8396   -9.3973    0.0000 C   0  0
    4.9442  -10.4133    0.0000 C   0  0
    6.3759   -9.9659    0.0000 O   0  0
    4.7256  -11.3891    0.0000 O   0  0
   -0.4552  -10.7418    0.0000 C   0  0
    0.6505  -11.7566    0.0000 C   0  0
    0.3277  -13.2215    0.0000 C   0  0
    1.4348  -14.2336    0.0000 C   0  0
    2.8648  -13.7808    0.0000 C   0  0
    3.1878  -12.3160    0.0000 C   0  0
    4.1411  -12.0142    0.0000 Cl  0  0
    2.0806  -11.3039    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
30472

> <plate>
HYCPK24635

> <well>
A21

> <supplier_cmpd_name>
GLPG0974

> <ctcr_id>
14267

> <supplier_cmpd_id>
HY-12940

> <smiles>
C[C@@]1(CCN1C(=O)c2csc3ccccc23)C(=O)N(CCCC(=O)O)Cc4cccc(Cl)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12940,GLPG0974,GLPG0974}

> <pdid>
PD048653

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.7042    2.8783    0.0000 C   0  0
   -0.0458    4.1773    0.0000 C   0  0
   -1.5458    4.1773    0.0000 N   0  0
   -2.2958    2.8783    0.0000 C   0  0
   -1.5458    1.5792    0.0000 C   0  0
   -2.2989    5.4755    0.0000 C   0  0
   -1.5512    6.7759    0.0000 O   0  0
   -3.7997    5.4734    0.0000 C   0  0
   -4.5543    6.7698    0.0000 C   0  0
   -6.0543    6.7646    0.0000 C   0  0
   -6.7998    5.4630    0.0000 C   0  0
   -8.2652    5.1464    0.0000 N   0  0
   -8.4168    3.6541    0.0000 C   0  0
   -9.7132    2.8996    0.0000 C   0  0
   -7.0444    3.0488    0.0000 N   0  0
   -6.0453    4.1665    0.0000 C   0  0
   -4.5453    4.1717    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
  9 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  4  1  0
 30  7  2  0
M  END
> <name>
CCI_2022

> <id>
30473

> <plate>
HYCPK24633

> <well>
B20

> <supplier_cmpd_name>
PF-05175157

> <ctcr_id>
13905

> <supplier_cmpd_id>
HY-12942

> <smiles>
CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5nc(C)[nH]c5c4)CC(=O)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12942,PF-05175157,PF-05175157}

> <pdid>
PD057535

> <targets>
{Acetyl-CoA Carboxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    5.6947   -3.4324    0.0000 F   0  0
    4.2010   -3.2956    0.0000 C   0  0
    3.2995   -4.4945    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 N   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4799   -6.7679    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.0503    8.5140    0.0000 C   0  0
   -0.0138    9.5713    0.0000 O   0  0
   -1.0710    8.5072    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END
> <name>
CCI_2022

> <id>
30474

> <plate>
HYCPK24644

> <well>
F11

> <supplier_cmpd_name>
GNE-3511

> <ctcr_id>
11620

> <supplier_cmpd_id>
HY-12947

> <smiles>
FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1

> <pd_targets>
{RPS6KB1,MAP3K12,MAP3K11,MAPK9,MAPK10,MAP3K9,MAP3K10,MAP3K13,MAPK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase RSK family","TKL protein kinase MLK fam
ily","CMGC protein kinase MAPK family","AGC protein kinase p70 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase LZK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","RSK family","TKL: Tyrosine 
kinase-like","Mitogen-activated protein kinases (MAP kinases)","p70 subfamily","Mixed Lineage Kinase (MLK) family","JNK subfamily","LZK subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","mTORC1-mediated signalling",
"Oncogenic MAPK signaling","Toll-like Receptor Cascades","Signaling by RAS mutants","Toll Like Receptor 5 (TLR5) Cascade","Signaling downstream of RAS mutants","MyD88 cascade initiated on plasma membr
ane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE351,GNE-3511,GNE3511,1496581-76-0,1496581760,"GNE 3511",CHEMBL3393333,"L-163,101","L163,101",162112-43-8,162112438,GTPL9355,SCHEMBL15602439,BCP19925,EX-A1294,EXA1294,"GNE3511;GNE 3511",BDBM50059190
,ZINC207101276,CS-5852,CS5852,SB17261,"compound 26 (PMID: 25341110)",NCGC00384250-01,NCGC0038425001,HY-12947,HY12947,Q27455,T3707}

> <pdid>
PD003217

> <targets>
{DLK,MAP3K12,MAP3K}

> <classes>
{DNA Damage/DNA Repair,MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{72547959}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -0.6389   -6.7879    0.0000 C   0  0
    0.2065   -5.5489    0.0000 C   0  0
   -0.2274   -4.6479    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.8916   -3.2957    0.0000 C   0  0
    6.3874   -3.4089    0.0000 C   0  0
    4.2422   -1.9435    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.3577   -3.7096    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 13  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
30475

> <plate>
HYCPK24638

> <well>
N3

> <supplier_cmpd_name>
TC11

> <ctcr_id>
14910

> <supplier_cmpd_id>
HY-129478

> <smiles>
CC(C)c1cccc(C(C)C)c1N2C(=O)c3ccc(N)cc3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129478,TC11,TC11}

> <pdid>
PD156501

> <targets>
{Bcl-2 Family,Caspase,CDK}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
    5.1968   -1.5004    0.0000 N   0  0
    6.4971   -0.7525    0.0000 C   0  0
    7.7950   -1.5045    0.0000 C   0  0
    7.7926   -3.0045    0.0000 C   0  0
    6.4924   -3.7525    0.0000 C   0  0
    5.1945   -3.0004    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  7 17  1  0
M  END
> <name>
CCI_2022

> <id>
30476

> <plate>
HYCPK24641

> <well>
E10

> <supplier_cmpd_name>
ML204

> <ctcr_id>
12675

> <supplier_cmpd_id>
HY-12949

> <smiles>
c12c(cccc1)c(cc(n2)N1CCCCC1)C

> <pd_targets>
{KDM4E,GAA,TRPC4,TRPC5,RORC,ACHE,TRPC6}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Ion channel","Transcription factor",Eraser,Hydrolase,"Voltage-gated ion channel","Nuclear receptor","Lysine demethylase","Transient receptor pote
ntial channel","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Chromatin modifying enzymes","3.2.1.- Glycosidases","Voltage-gated ion channels","Nuclear hormone receptors","Acetylcholine turnover","1.14.11.- Histone demethylases
","Transient Receptor Potential channels","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Developmental Biology","Gene expression (Transcription)",Metabolism,"Diseases of metabolism","Nervous system development","RNA Polymerase II Transcription","Metabolism of lipids","Diseases o
f carbohydrate metabolism","Axon guidance","Generic Transcription Pathway","Phospholipid metabolism","Glycogen storage diseases","Netrin-1 signaling","Transcriptional regulation by RUNX3","Glycerophos
pholipid biosynthesis","Glycogen storage disease type II (GAA)","Role of second messengers in netrin-1 signaling","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of PC"}

> <broad_targets>
{TRPC4,TRPC5}

> <broad_moa>
{"transient receptor potential channel antagonist"}

> <synonyms>
{ML204,5465-86-1,5465861,"ML 204",4-methyl-2-(piperidin-1-yl)quinoline,4methyl2(piperidin1yl)quinoline,4-methyl-2-piperidin-1-ylquinoline,4methyl2piperidin1ylquinoline,4-Methyl-2-(1-piperidinyl)-quino
line,4Methyl2(1piperidinyl)quinoline,4-Methyl-2-(1-piperidinyl)quinoline,"5465-86-1 (free base)","5465861 (free base)",VU0024172-3,VU00241723,NSC25850,ML-204,"Cambridge id 5563912",MLS0,T2298}

> <pdid>
PD010253

> <targets>
{TRPC4,TRPC5,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{230710}

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 S   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0989   -0.7502    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
M  END
> <name>
CCI_2022

> <id>
30477

> <plate>
HYCPK24640

> <well>
D17

> <supplier_cmpd_name>
Ethylene dimethanesulfonate

> <ctcr_id>
15135

> <supplier_cmpd_id>
HY-129524

> <smiles>
CS(=O)(=O)OCCOS(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129524,"Ethylene dimethanesulfonate","Ethylene dimethanesulfonate"}

> <pdid>
PD157316

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    4.8904   -2.3817    0.0000 C   0  0
    3.6769   -1.5000    0.0000 N   0  0
    2.2503   -1.9635    0.0000 C   0  0
    1.8129   -3.3983    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
    2.2503    0.4635    0.0000 C   0  0
    1.9377    1.9296    0.0000 C   0  0
    3.0524    2.9333    0.0000 C   0  0
    4.4790    2.4697    0.0000 C   0  0
    4.7908    1.0025    0.0000 C   0  0
    3.6769    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11  5  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  6 17  1  0
 17 18  3  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
30478

> <plate>
HYCPK24635

> <well>
C14

> <supplier_cmpd_name>
MuRF1-IN-1

> <ctcr_id>
14285

> <supplier_cmpd_id>
HY-129531

> <smiles>
CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CCC3)C#N)c4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129531,MuRF1-IN-1,MuRF1-IN-1}

> <pdid>
PD157317

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3600   -2.3926    0.0000 C   0  0
    6.9656   -3.7649    0.0000 N   0  0
    5.8476   -4.7650    0.0000 O   0  0
    4.5510   -4.0107    0.0000 C   0  0
    3.1758   -4.6050    0.0000 C   0  0
    1.9723   -3.7096    0.0000 C   0  0
    1.7985   -5.1993    0.0000 C   0  0
    3.0016   -6.0949    0.0000 F   0  0
    7.1069   -1.0909    0.0000 C   0  0
    6.4603    0.2567    0.0000 C   0  0
    4.9647    0.3714    0.0000 Cl  0  0
    7.3078    1.4943    0.0000 C   0  0
    8.8034    1.3792    0.0000 C   0  0
    9.6509    2.6168    0.0000 Cl  0  0
    9.4515    0.0264    0.0000 C   0  0
    8.6039   -1.2112    0.0000 C   0  0
    9.2498   -2.5651    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4983   -0.7414    0.0000 O   0  0
   -5.2029   -2.9932    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.1520   -2.4887    0.0000 C   0  0
   13.4513   -1.7391    0.0000 C   0  0
   13.4513   -0.2391    0.0000 C   0  0
   13.4513   -3.2391    0.0000 C   0  0
   14.7506   -2.4887    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 16  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 29 35  2  0
 35  2  1  0
 35 25  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
CCI_2022

> <id>
30479

> <plate>
HYCPK24633

> <well>
B18

> <supplier_cmpd_name>
DS-1001b

> <ctcr_id>
13904

> <supplier_cmpd_id>
HY-129545

> <smiles>
Cc1cn(C(=O)c2c(noc2C(C)(C)F)c3c(Cl)cc(Cl)cc3Cl)c4cccc(\C=C\C(=O)O)c14.CC(C)(C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129545,DS-1001b,DS-1001b}

> <pdid>
PD127491

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 32  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  2  0  0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -3.4035   -4.6686    0.0000 C   0  0
   -4.2882   -5.8810    0.0000 C   0  0
   -3.6814   -7.2537    0.0000 C   0  0
   -4.5661   -8.4661    0.0000 C   0  0
   -3.9597   -9.8380    0.0000 O   0  0
   -6.0575   -8.3057    0.0000 O   0  0
    8.4881   -5.7907    0.0000 N   0  0
    8.4881   -4.2907    0.0000 C   0  0
    7.1882   -3.5407    0.0000 C   0  0
    5.8889   -4.2903    0.0000 O   0  0
    9.7881   -3.5407    0.0000 C   0  0
   11.0874   -4.2903    0.0000 O   0  0
    7.1642   -5.0576    0.0000 C   0  0
    7.1655   -6.5576    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 10  1  0
 16 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30480

> <plate>
HYCPK24641

> <well>
B8

> <supplier_cmpd_name>
Dinoprost (tromethamine salt)

> <ctcr_id>
16110

> <supplier_cmpd_id>
HY-12956A

> <smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O.NC(CO)(CO)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Prostaglandin F2± (tromethamine salt)","PGF2± THAM","Prostaglandin F2± THAM",HY-12956A,"Dinoprost (tromethamine salt)","Dinoprost (tromethamine salt)"}

> <pdid>
PD072736

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Prostaglandin Receptor}

> <classes>
{Apoptosis,Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    6.4872   -5.2675    0.0000 O   0  0
    6.4925   -3.7675    0.0000 C   0  0
    5.1951   -3.0130    0.0000 O   0  0
    3.8925   -3.7584    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.5000    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    1.2925   -3.7494    0.0000 N   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    0.0004   -1.4949    0.0000 O   0  0
   -1.3074   -3.7403    0.0000 C   0  0
   -2.6052   -2.9881    0.0000 C   0  0
   -3.9056   -3.7358    0.0000 C   0  0
   -3.9082   -5.2358    0.0000 C   0  0
   -2.6105   -5.9881    0.0000 C   0  0
   -1.3101   -5.2404    0.0000 C   0  0
    7.7951   -3.0220    0.0000 C   0  0  2  0  0  0
    7.8034   -1.5212    0.0000 C   0  0
    9.1068   -0.7772    0.0000 C   0  0
    9.1173    0.7228    0.0000 C   0  0
   10.4215    1.4638    0.0000 C   0  0
   11.7153    0.7048    0.0000 C   0  0
   11.7049   -0.7952    0.0000 C   0  0
   10.4007   -1.5361    0.0000 C   0  0
    9.0924   -3.7765    0.0000 N   0  0
    9.0886   -5.2773    0.0000 C   0  0
    7.7875   -6.0236    0.0000 O   0  0
   10.3860   -6.0319    0.0000 C   0  0
   10.3844   -7.5319    0.0000 C   0  0
   11.6826   -8.2834    0.0000 C   0  0
   12.9825   -7.5348    0.0000 C   0  0
   12.9842   -6.0348    0.0000 C   0  0
   11.6860   -5.2834    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
30481

> <plate>
HYCPK24641

> <well>
B6

> <supplier_cmpd_name>
Asperphenamate

> <ctcr_id>
15276

> <supplier_cmpd_id>
HY-129578

> <smiles>
O=C(OC[C@H](Cc1ccccc1)NC(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129578,Asperphenamate,Asperphenamate}

> <pdid>
PD077976

> <targets>
{Autophagy,Cathepsin}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 N   0  0
    2.9145    5.5361    0.0000 C   0  0
    3.6690    6.8325    0.0000 C   0  0
    5.1690    6.8273    0.0000 C   0  0
    5.9144    5.5257    0.0000 C   0  0
    5.1599    4.2293    0.0000 C   0  0
    3.6599    4.2345    0.0000 C   0  0
    2.6531    3.1237    0.0000 S   0  0
    5.9239    8.1245    0.0000 C   0  0
    5.1792    9.4266    0.0000 F   0  0
    7.4239    8.1188    0.0000 F   0  0
    6.6790    9.4205    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 S   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 28 24  1  0
M  END
> <name>
CCI_2022

> <id>
30482

> <plate>
HYCPK24633

> <well>
J8

> <supplier_cmpd_name>
AT-007

> <ctcr_id>
13993

> <supplier_cmpd_id>
HY-129586

> <smiles>
OC(=O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c4cscc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129586,AT-007,AT-007}

> <pdid>
PD125994

> <targets>
{Aldose Reductase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  3
    3.8964    0.7545    0.0000 C   0  0
    5.1966    0.0070    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
   15.4959   -3.0008    0.0000 C   0  0
   14.1969   -2.2508    0.0000 C   0  0
   14.1969   -0.7508    0.0000 C   0  0
   12.8978   -0.0008    0.0000 C   0  0
   11.5988   -0.7508    0.0000 C   0  0
   11.5988   -2.2508    0.0000 C   0  0
   12.8978   -3.0008    0.0000 C   0  0
   10.2990   -0.0004    0.0000 S   0  0
    9.0003   -0.7508    0.0000 O   0  5
   10.2981    1.4996    0.0000 O   0  0
    8.9996    0.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  CHG  2   3   1  22  -1
M  END
> <name>
CCI_2022

> <id>
30483

> <plate>
HYCPK24635

> <well>
K15

> <supplier_cmpd_name>
Bretylium (tosylate)

> <ctcr_id>
3757

> <supplier_cmpd_id>
HY-12961A

> <smiles>
CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)[S]([O-])(=O)=O

> <pd_targets>
{CHRM1,THPO,LMNA,CYP3A4,CYP2D6,SLC6A2,ATP1A1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Other nuclear protein",Enzyme,Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","Primary active transporter
","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","SLC superfamily of solute carriers","P-type ATPase","Monoamine receptor","Cytochrome P450 family 3A",
"Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Sodium potassium ATPase","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","P-type ATPases","Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family:
 drug metabolising subset","SLC6 neurotransmitter transporter family","P2C P-type ATPases","Monoamine transporter subfamily",Na<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Cell Cycle",Metabolism,Disease,"Signaling by GPCR","Platelet activation","signaling and aggregation",Mitotic,"Metabolism of lipids","Biological oxidations","Disorder
s of transmembrane transporters","Infectious disease","GPCR ligand binding","Platelet Aggregation (Plug Formation)","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Fun
ctionalization of compounds","SLC transporter disorders","SARS-CoV Infections","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Cytochrome P4
50 - arranged by substrate type","Defective SLC6A2 causes orthostatic intolerance (OI)","Potential therapeutics for SARS","Amine ligand-binding receptors","Mitotic Anaphase","Biosynthesis of maresins"
,Xenobiotics,"Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"norepinephrine inhibitor"}

> <synonyms>
{RESTW94,"Bretylium tosylate",61-75-6,61756,"Bretylium tosilate",Ornid,Bretylol,Darenthin,Bretylate,"N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate","N(2bromobenzyl)N,Ndimethyleth
anaminium 4methylbenzenesulfonate",Darentin,Bretylan,"Bretylium (tosylate)","Bretylium p-toluenesulfonate","Bretylium ptoluenesulfonate","Bretylii tosilas",Prestw-942}

> <pdid>
PD009770

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6100}

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.2008   -2.9882    0.0000 N   0  0
   -6.5020   -3.7360    0.0000 C   0  0
   -7.8012   -2.9861    0.0000 C   0  0
   -9.1002   -3.7361    0.0000 C   0  0
   -9.1002   -5.2361    0.0000 C   0  0
   -7.8011   -5.9861    0.0000 C   0  0
   -6.5021   -5.2361    0.0000 C   0  0
  -10.3984   -5.9892    0.0000 C   0  0
  -10.3962   -7.4900    0.0000 N   0  0
  -11.6926   -8.2446    0.0000 C   0  0
  -11.6874   -9.7446    0.0000 C   0  0
  -10.3858  -10.4901    0.0000 N   0  0
   -9.0894   -9.7356    0.0000 C   0  0
   -9.0946   -8.2356    0.0000 C   0  0
  -10.3806  -11.9901    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
    1.3009   -3.7516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 15 31  2  0
 31 32  1  0
 32 33  2  0
 33 13  1  0
 33 34  1  0
  2 35  1  0
M  END
> <name>
CCI_2022

> <id>
30484

> <plate>
HYCPK24639

> <well>
O19

> <supplier_cmpd_name>
Dubermatinib

> <ctcr_id>
12805

> <supplier_cmpd_id>
HY-12963

> <smiles>
CN(S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)CN2CCN(CC2)C)ncc1Cl)C

> <pd_targets>
{AURKB,AXL,AURKA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TK: Tyrosine kinase","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and 
MER-TK) receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","M Phase","Signaling by VEGF","Generic Transcri
ption Pathway","Mitotic Metaphase and Anaphase","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Mitotic Anaphase","Regulation of TP53 Activity","Separation of Sister Chromatids","Regulati
on of TP53 Activity through Phosphorylation"}

> <broad_targets>
{AXL}

> <broad_moa>
{"AXL kinase inhibitor"}

> <synonyms>
{TP-0903,TP0903,Dubermatinib,1341200-45-0,1341200450,"TP 0903",UNII-14D65TV20J,UNII14D65TV20J,CHEMBL2022968,HCl-2084,HCl2084,"compound 13",14D65TV20J,"Dubermatinib (USAN)",GTPL8863,SCHEMBL12813478,EX-
A609,EXA609,AMY10826,BCP15884,BDBM50382425,MFCD28502172,NSC798200,"WHO 10925",ZINC84617535,T2005}

> <pdid>
PD012798

> <targets>
{AXL,Apoptosis,TAM Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{56839178}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   10.3539   -6.7222    0.0000 C   0  0
    9.3539   -5.6042    0.0000 C   0  0
    7.8857   -5.9112    0.0000 N   0  0
    6.8856   -4.7932    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 O   0  0
    3.8794   -1.4442    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 N   0  0
    9.2905   -1.6354    0.0000 C   0  0
    8.2923   -0.5156    0.0000 C   0  0
    8.7628    0.9087    0.0000 C   0  0
   10.2315    1.2134    0.0000 C   0  0
   11.2297    0.0938    0.0000 C   0  0
   10.7593   -1.3305    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
 22 17  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
30485

> <plate>
HYCPK24639

> <well>
B15

> <supplier_cmpd_name>
TrkA-IN-1

> <ctcr_id>
14952

> <supplier_cmpd_id>
HY-129634

> <smiles>
Cc1ncc(NC(=O)NC2c3ccccc3c4ccccc24)c(n1)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129634,TrkA-IN-1,TrkA-IN-1}

> <pdid>
PD157318

> <targets>
{Trk Receptor}

> <classes>
{Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4410    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 C   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -9.0936   -2.2671    0.0000 N   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
   -0.0133   -5.9950    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22 13  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  3  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 11 32  1  0
 32 33  2  0
 33  8  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
30486

> <plate>
HYCPK24638

> <well>
J10

> <supplier_cmpd_name>
SGI-7079

> <ctcr_id>
11978

> <supplier_cmpd_id>
HY-12964

> <smiles>
CN1CCN(CC1)c1ccc(Nc2nc3c(c(C)c[nH]3)c(n2)c2cc(CC#N)ccc2)cc1F

> <pd_targets>
{AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GI707,SGI-7079,SGI7079,1239875-86-5,1239875865,CHEMBL3809908,SCHEMBL3032802,BCP21014,EX-A1513,EXA1513,"SGI 7079; SGI707",BDBM50172076,s7847,ZINC143157631,ACN-052936,ACN052936,CCG-269290,CCG269290,CS-
5607,CS5607,AC-31429,AC31429,HY-12964,HY12964,LS-15137,LS15137,DS-002524,DS002524,T6982}

> <pdid>
PD071555

> <targets>
{VEGFR,Met,RET,FLT3,Yes,AXL,Mer,"TAM Receptor"}

> <classes>
{Angiogenesis,Apoptosis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46870258}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.1079    6.7043    0.0000 C   0  0
    0.2222    7.9149    0.0000 C   0  0
    0.6775    9.3423    0.0000 C   0  0
   -0.3320   10.4528    0.0000 N   0  0
    0.1218   11.8826    0.0000 C   0  0
   -0.8895   12.9904    0.0000 C   0  0
   -2.3546   12.6686    0.0000 O   0  0
   -2.8084   11.2389    0.0000 C   0  0
   -1.7972   10.1311    0.0000 C   0  0
   -1.2028    7.4466    0.0000 C   0  0
   -1.1979    5.9466    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
   -0.0436   -3.3826    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 16 24  2  0
 24 25  1  0
 25 14  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
  3 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  2  1  0
M  END
> <name>
CCI_2022

> <id>
30487

> <plate>
HYCPK24638

> <well>
J20

> <supplier_cmpd_name>
S49076

> <ctcr_id>
12543

> <supplier_cmpd_id>
HY-12965

> <smiles>
O=C1N(Cc2cc3c(NC(=O)/C/3=C\c3cc(CN4CCOCC4)c[nH]3)cc2)C(=O)CS1

> <pd_targets>
{AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
{}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{s49076,1265965-22-7,1265965227,S-49076,S49076,UNII-65ZUU7MATU,UNII65ZUU7MATU,65ZUU7MATU,CHEMBL3808948,"S-49076(Free base)","S49076(Free base)",SCHEMBL259822,EX-A1858,EXA1858,BDBM50172080,s8404,ZINC11
3422876,CCG-269111,CCG269111,CS-6191,CS6191,AC-33035,AC33035,BS-14862,BS14862,HY-12965,HY12965,"S 49076",T3274}

> <pdid>
PD056773

> <targets>
{c-Met,FGFR,"TAM Receptor",Met,FGFR2,FGFR3,AXL,Mer,c-Met/HGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{49870909}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
   11.6769   -9.7719    0.0000 C   0  0
   11.6793   -8.2719    0.0000 C   0  0  2  0  0  0
   10.3815   -7.5198    0.0000 C   0  0
   10.3837   -6.0198    0.0000 N   0  0
    9.0864   -5.2653    0.0000 C   0  0
    7.7850   -6.0111    0.0000 N   0  0
    6.4884   -5.2570    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    7.7993   -1.5112    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
   11.6841   -5.2719    0.0000 C   0  0
   12.9819   -6.0239    0.0000 C   0  0  2  0  0  0
   14.2821   -5.2760    0.0000 C   0  0
   12.9795   -7.5239    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 17  2  0
 22 23  1  0
 23 13  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
  8 26  1  0
 26 27  1  0
 26 28  2  0
 28  5  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32  2  1  0
M  END
> <name>
CCI_2022

> <id>
30488

> <plate>
HYCPK24642

> <well>
C3

> <supplier_cmpd_name>
AZ6102

> <ctcr_id>
11642

> <supplier_cmpd_id>
HY-12975

> <smiles>
C[C@@H]1CN(c2ncc(c3ccc(c4nc(=O)c5ccn(C)c5[nH]4)cc3)c(C)c2)C[C@H](C)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZ6102,1645286-75-4,1645286754,AZ-6102,CHEMBL4101890,"AZ 6102",SCHEMBL20956858,BCP16242,EX-A2329,EXA2329,BDBM50232346,s7767,AKOS027470286,ZINC230478986,ACN-052939,ACN052939,CCG-268985,CCG268985,CS-56
10,CS5610,SB17458,"AZ 6102;AZ-6102","AZ 6102;AZ6102",AC-31438,AC31438,BS-16114,BS16114,HY-12975,HY12975,J3.659.362H,T6768}

> <pdid>

> <targets>
{TNKS1,TNKS2,PARP}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{135905416}

$$$$
CCI_2022
  SciTegic11012413012D

 57 62  0  0  1  0            999 V2000
    9.0866   -5.2610    0.0000 Cl  0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0857   -8.2641    0.0000 N   0  0
   10.3861   -7.5164    0.0000 H   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3817  -10.5181    0.0000 C   0  0
   10.3796  -12.0189    0.0000 C   0  0
   11.6777  -12.7720    0.0000 N   0  0
   11.6778  -14.2720    0.0000 C   0  0
   12.9768  -15.0221    0.0000 C   0  0
   14.2758  -14.2722    0.0000 C   0  0
   15.5771  -15.0200    0.0000 O   0  0
   16.8758  -14.2678    0.0000 C   0  0
   18.1771  -15.0156    0.0000 N   0  0
   19.4758  -14.2634    0.0000 C   0  0
   20.7775  -15.0089    0.0000 C   0  0
   20.7826  -16.5096    0.0000 C   0  0
   19.4874  -17.2662    0.0000 C   0  0
   19.4949  -18.7662    0.0000 C   0  0
   20.7976  -19.5097    0.0000 C   0  0
   22.0929  -18.7532    0.0000 C   0  0
   22.0854  -17.2532    0.0000 C   0  0
   22.0739  -14.2544    0.0000 C   0  0
   22.0688  -12.7544    0.0000 C   0  0
   20.7672  -12.0089    0.0000 C   0  0
   19.4708  -12.7633    0.0000 C   0  0
   18.1796  -16.5156    0.0000 H   0  0
   16.8733  -12.7678    0.0000 O   0  0
   14.2759  -12.7722    0.0000 C   0  0
   12.9769  -12.0221    0.0000 C   0  0
    7.7832  -10.5126    0.0000 O   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8912   -8.2640    0.0000 O   0  0
    3.8934   -9.7640    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 H   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1937   -3.0093    0.0000 H   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 17 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 16  1  0
 15 28  1  0
 14 29  2  0
 12 30  1  0
 30 31  1  0
 31  9  1  0
  6 32  2  0
  3 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  2  0
 44 51  1  0
 51 48  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 54 55  2  3
 55 43  1  0
 39 56  1  0
 37 57  2  3
 57  2  1  0
M  END
> <name>
CCI_2022

> <id>
30489

> <plate>
HYCPK24637

> <well>
O9

> <supplier_cmpd_name>
Batefenterol

> <ctcr_id>
12062

> <supplier_cmpd_id>
HY-12980

> <smiles>
ClC1=C(N([H])C(CCN2CCC(OC(N(C3=C(C4=CC=CC=C4)C=CC=C3)[H])=O)CC2)=O)C=C(OC)C(CN(C[C@H](O)C5=C(C=CC(N6[H])=O)C6=C(O)C=C5)[H])=C1

> <pd_targets>
{ADRB2,CHRM3,CHRM2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Batefenterol,743461-65-6,743461656,UNII-1IAT42T80T,UNII1IAT42T80T,TD-5959,TD5959,GSK961081A,GSK961081,1IAT42T80T,"743461-65-6 (free base)","743461656 (free base)","Batefenterol (USAN:INN)","Batefente
rol (USAN)",SCHEMBL384465,CHEMBL3039518,"GSK-961081;  Batefenterol","GSK961081;  Batefenterol",EX-A2812,EXA2812,GSK-961081A,BDBM500844,T7079}

> <pdid>
PD058591

> <targets>
{¦Â2-adrenoceptor,Adrenergic Receptor,mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{10372836}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -2.9207   -7.3777    0.0000 C   0  0
   -1.4297   -7.5413    0.0000 N   0  0
   -0.8263   -8.9146    0.0000 C   0  0
   -0.5412   -6.3317    0.0000 C   0  0
    0.9506   -6.4954    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8050   -3.8675    0.0000 C   0  0
    5.2733   -3.5605    0.0000 C   0  0
    6.2733   -4.6786    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    6.8050   -7.2216    0.0000 Cl  0  0
    4.3368   -6.4106    0.0000 C   0  0
    3.3368   -5.2925    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -4.7909   -1.0025    0.0000 C   0  0
   -4.4790   -2.4697    0.0000 C   0  0
   -3.0524   -2.9333    0.0000 C   0  0
   -1.9377   -1.9296    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15  6  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 21  1  0
M  END
> <name>
CCI_2022

> <id>
30490

> <plate>
HYCPK24639

> <well>
D17

> <supplier_cmpd_name>
RG7713

> <ctcr_id>
12666

> <supplier_cmpd_id>
HY-12981

> <smiles>
CN(C)CCn2cc(c1ccc(Cl)cc12)C(=O)N3CCC5(CC3)OCc4ccccc45

> <pd_targets>
{AVPR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Vasopressin-like receptors"}

> <broad_targets>
{}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{Ro5028442,920022-47-5,920022475,Ro-5028442,RG7713,LZ0EU1YHCK,UNII-LZ0EU1YHCK,UNIILZ0EU1YHCK,CHEMBL3416885,"RO 5028442",SCHEMBL4361592,SCHEMBL4361597,BCP32628,BDBM50077217,CS-7944,CS7944,DB12721,"RG 7
314",HY-12981,HY12981,Q18392912,"RO-5028442; RO 5028442;RG7713;RG-7713;RG 7713","RO5028442; RO 5028442;RG7713;RG7713;RG 7713",T4141}

> <pdid>
PD058794

> <targets>
{hV1a receptor,mV1a receptor,Vasopressin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{59657596}

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    9.0983   -0.7529    0.0000 C   0  0
    7.7988   -1.5020    0.0000 C   0  0
    7.7983   -3.0020    0.0000 C   0  0
    9.0974   -2.2527    0.0000 C   0  0
    6.4990   -0.7516    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1991   -2.9856    0.0000 C   0  0
   -6.5020   -3.7290    0.0000 C   0  0
   -7.7973   -2.9724    0.0000 C   0  0
   -7.7897   -1.4725    0.0000 C   0  0
   -9.0841   -0.7128    0.0000 O   0  0
   -9.0744    0.7880    0.0000 C   0  0
  -10.3681    1.5472    0.0000 F   0  0
   -7.7703    1.5291    0.0000 F   0  0
   -6.4869   -0.7290    0.0000 C   0  0
   -5.1917   -1.4855    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 34 25  1  0
 14 35  1  0
 35 36  3  0
M  END
> <name>
CCI_2022

> <id>
30491

> <plate>
HYCPK24639

> <well>
F5

> <supplier_cmpd_name>
NTP42

> <ctcr_id>
15000

> <supplier_cmpd_id>
HY-129851

> <smiles>
CC(C)(C)NC(=O)NS(=O)(=O)c1cc(ccc1Oc2cccc(c2)c3ccc(OC(F)F)cc3)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129851,NTP42,NTP42}

> <pdid>
PD125911

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
  -12.2597  -11.5113    0.0000 F   0  0
  -11.1748  -10.4754    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -10.4446   -7.9820    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -8.2698   -5.9105    0.0000 C   0  0
   -7.1846   -4.8749    0.0000 C   0  0
   -7.5387   -3.4173    0.0000 C   0  0
   -8.9781   -2.9952    0.0000 C   0  0
   -9.3323   -1.5376    0.0000 F   0  0
  -10.0634   -4.0307    0.0000 C   0  0
   -9.7092   -5.4883    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
CCI_2022

> <id>
30492

> <plate>
HYCPK24645

> <well>
E4

> <supplier_cmpd_name>
Pimozide

> <ctcr_id>
5225

> <supplier_cmpd_id>
HY-12987

> <smiles>
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5

> <pd_targets>
{PMP22,LMNA,HTT,MAPT,CYP2C19,HIF1A,IMPA1,APEX1,THPO,CYP2D6,CYP1A2,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,DRD2,DRD3,CACNA1C,HRH4,HTR2A,ADRA1A,HTR6,HTR7,KCNH2,OPRM1,OPRK1,DRD1,DRD
4,DRD5,NFKB1,CACNA1H,CYP3A4,FTL,RORC,ALDH1A1,MAPK1,CHRM1,TP53,HTR1A,HTR1D,CHRM3,OPRD1,WDR48,FFP,KMT2A,MEN1,BLM,NPSR1,HTR2C,CACNA1G,CACNA1I,HRH1,ALOX15,LEF,SIGMAR1,KCNK2,ABCB1,KDM4E,AMPC,GMNN,USP1,ADRA
2A,ADRA2C,NFO,ADRA2B,KCNJ6,KCNA10,CACNA1D,CACNA1F,CACNA1S,HTR3A,CHRM2,ABCB1A,MTOR,SLC22A2,GLRA1,CALM1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator",Transporter,"Cytochrome P450",Hydrolase
,"Voltage-gated ion channel","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,Kinase,Transferase,Reader,Protease,"Primary active transporter",Eraser,"Ligand-gated ion channel","
Electrochemical transporter","Cytochrome P450 family 2","Cytochrome P450 family 1","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","Potassium c
hannels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"Metallo protease","ATP-binding cassette","Lysine demethylase
","Cysteine protease","5HT3 receptor","SLC superfamily of solute carriers","Glycine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","
Voltage-gated potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Metallo protease MAE c
lan","Two-pore domain potassium channel","ABCB subfamily","Jumonji domain-containing","Cysteine protease CA clan","Inwardly rectifying potassium channel","Atypical protein kinase group","SLC22 family 
of organic cation and anion transporters","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Histamine receptor","Serotonin receptor","Adrenergic receptor","Opioid
 receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Acetylcholine receptor","Neuropeptide receptor","Metallo protease M34 family
","Cysteine protease C19 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Transporters,"Cytochrome P450","Inositol phosphate turnover","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone recep
tors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Sigma receptors","ATP-binding cassette transporter family","Chromatin modifying enzymes","Peptidases and proteinases","Ligand-gated ion channels","S
LC superfamily of solute carriers","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP1 family","Dopamine receptors","Voltage-gated calcium channels","Histamine receptors","5-Hydro
xytryptamine receptors",Adrenoceptors,"Potassium channels","Opioid receptors","CYP3 family","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors
 (muscarinic)","Neuropeptide S receptor",Lipoxygenases,"ABCB subfamily","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","5-HT<sub>3</sub> receptors","Voltage-gated sodium channels",Atyp
ical,"SLC22 family of organic cation and anion transporters","Glycine receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","Two P domain potassium channels",
"C19: Ubiquitin-specific protease","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP su
bfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Gene expression (Transcription)","Neuronal System",Metabolism,"Cellular responses to external stimuli","DNA Repair",Hemostasis,"Signal Transduction",Disease,"Mus
cle contraction","Immune System","Vesicle-mediated transport","Transport of small molecules","Nervous system development",Mitotic,"RNA Polymerase II Transcription","Transmission across Chemical Synaps
es","Biological oxidations","Cellular responses to stress","Inositol phosphate metabolism","Base Excision Repair","Platelet activation","signaling and aggregation","Signaling by GPCR","Infectious dise
ase","Cardiac conduction","Cytokine Signaling in Immune system","Metabolism of lipids","Membrane Trafficking","Innate Immune System","Cell Cycle Checkpoints","Diseases of signal transduction by growth
 factor receptors and second messengers","DNA Double-Strand Break Repair","Potassium Channels","Abacavir transport and metabolism","DNA Damage Bypass","SLC-mediated transmembrane transport","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compo
unds","Cellular response to hypoxia","Synthesis of IP2",IP,"and Ins in the cytosol","Resolution of Abasic Sites (AP sites)","Platelet Aggregation (Plug Formation)","GPCR ligand binding","Axon guidance
","Leishmania infection","Phase 3 - rapid repolarisation","GPCR downstream signalling","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesi
cle Budding","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Signaling by PDGFR in disease","Homology Directed Repair","Uptake and actions of bacterial toxins","SARS-CoV Infections","Tand
em pore domain potassium channels","Abacavir transmembrane transport","Mitotic G1 phase and G1/S transition","Recognition of DNA damage by PCNA-containing replication complex","Voltage gated Potassium
 channels","Transport of bile salts and organic acids","metal ions and amine compounds","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsyn
aptic events","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple-nucleotide patch replac
ement pathway","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Leishmania parasite growth and survival","G alpha (i) signalling events","Interleukin-1 family signaling"
,"Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage
 checkpoint","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","Uptake and fun
ction of anthrax toxins","Potential therapeutics for SARS","TWIK related potassium channel (TREK)","G1/S Transition","L1CAM interactions","GABA receptor activation","Transcriptional Regulation by TP53
","Organic cation/anion/zwitterion transport","Mitotic Anaphase","Regulation of MECP2 expression and activity","Post NMDA receptor activation events",Xenobiotics,"PCNA-Dependent Long Patch Base Excisi
on Repair","Amine ligand-binding receptors","NCAM1 interactions","Anti-inflammatory response favouring Leishmania parasite infection","Opioid Signalling","MECP2 regulates neuronal receptors and channe
ls","Interleukin-1 signaling","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Pepti
de ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative complex","Interaction between L1 and Ankyrins","GABA B recept
or activation","Regulation of TP53 Activity","Organic cation transport","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Aromatic amines can be N-hydrox
ylated or N-dealkylated by CYP1A2","Dopamine receptors","Histamine receptors","Serotonin receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","MAP3
K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","MAP kinase activation","Muscarinic acetylcholine receptors","Stabilization of p53","Homologous DNA Pairing and Strand Excha
nge","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of GABAB receptors","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated act
ivation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase 
of homologous DNA pairing and strand exchange","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA rece
ptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CACNA1I,CALM1,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR2A,KCNA10,KCNH2}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{2062-78-4,2062784,Orap,Opiran,Pimozidum,"Pimozidum (INN-Latin)","Pimozidum (INNLatin)",McN-JR-6238,McNJR6238,R-6238,R6238,"R 6238",UNII-1HIZ4DL86F,UNII1HIZ4DL86F,"NSC 170984","McN-JR 6238","McNJR 623
8","1-(1-(4,4-Bis(p-fluorophenyl)butyl)-4-piperidyl)-2-benzimidazolinone","1(1(4,4Bis(pfluorophenyl)butyl)4piperidyl)2benzimidazolinone",1HIZ4DL86F,CHEMBL1423,1-(4,1(4,4-Bis,4Bis,T2546,NSC170984,15011
34,Prestw-308,Pimozide,PIMOZIDE}

> <pdid>
PD001879

> <targets>
{Adrenergic Receptor,Dopamine Receptor,STAT}

> <classes>
{antipsychotic,GPCR/G Protein,JAK/STAT Signaling,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{16362}

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  1  0            999 V2000
    8.5280    1.3056    0.0000 C   0  0
    8.5668   -0.1939    0.0000 O   0  0
    9.8852   -0.9113    0.0000 C   0  0
   11.1653   -0.1295    0.0000 C   0  0
   12.4824   -0.8472    0.0000 C   0  0
   12.5195   -2.3467    0.0000 C   0  0
   11.2394   -3.1285    0.0000 C   0  0
    9.9230   -2.3987    0.0000 C   0  0
    8.8170   -3.4130    0.0000 C   0  0  1  0  0  0
    8.7335   -4.9107    0.0000 C   0  0  1  0  0  0
    7.2358   -4.8273    0.0000 C   0  0  1  0  0  0
    7.3538   -3.3681    0.0000 C   0  0  1  0  0  0
    6.3509   -2.2515    0.0000 C   0  0
    6.8167   -0.8257    0.0000 O   0  0
    4.8823   -2.5608    0.0000 O   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    6.1048   -5.8137    0.0000 C   0  0
    6.6839   -7.2030    0.0000 C   0  0
    5.7646   -8.3883    0.0000 C   0  0
    4.2785   -8.1849    0.0000 C   0  0
    3.7116   -6.7961    0.0000 C   0  0
    4.6309   -5.6108    0.0000 C   0  0
    4.0644   -4.2209    0.0000 O   0  0
    2.5785   -4.0157    0.0000 C   0  0
    9.7323   -6.0228    0.0000 C   0  0
   11.2001   -5.7136    0.0000 O   0  0
    9.2666   -7.4486    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
 12 13  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 17  1  0
 29 24  1  0
 11 30  1  6
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 37  1  0
 10 38  1  6
 38 39  2  0
 38 40  1  0
M  END
> <name>
CCI_2022

> <id>
30493

> <plate>
HYCPK24633

> <well>
H8

> <supplier_cmpd_name>
FABP5-IN-1

> <ctcr_id>
13970

> <supplier_cmpd_id>
HY-129910

> <smiles>
COc1ccccc1[C@H]2[C@@H]([C@@H]([C@H]2C(=O)OCC3c4ccccc4c5ccccc35)c6ccccc6OC)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129910,FABP5-IN-1,FABP5-IN-1}

> <pdid>
PD157320

> <targets>
{FABP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    8.5641   -0.6043    0.0000 F   0  0
    8.1170    0.8276    0.0000 C   0  0
    9.1335    1.9307    0.0000 C   0  0
    8.6864    3.3625    0.0000 C   0  0
    7.2229    3.6912    0.0000 C   0  0
    6.2064    2.5881    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    5.6342    0.0546    0.0000 N   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 12  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
30494

> <plate>
HYCPK24636

> <well>
E5

> <supplier_cmpd_name>
RSV604 (racemate)

> <ctcr_id>
14506

> <supplier_cmpd_id>
HY-12993A

> <smiles>
Fc1ccccc1NC(=O)NC2N=C(c3ccccc3)c4ccccc4NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"A-60444 (racemate)",HY-12993A,"RSV604 (racemate)","RSV604 (racemate)"}

> <pdid>
PD062121

> <targets>
{RSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 N   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 N   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.4537    3.7987    0.0000 N   0  0
   -3.0656    5.1692    0.0000 C   0  0
   -2.5112    6.5241    0.0000 C   0  0
   -3.9132    7.0573    0.0000 C   0  0
   -4.4464    5.6553    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 14  1  0
 12 18  2  0
 18  4  1  0
 18  8  1  0
M  END
> <name>
CCI_2022

> <id>
30495

> <plate>
HYCPK24637

> <well>
I15

> <supplier_cmpd_name>
Dopamine D2 receptor antagonist-1

> <ctcr_id>
14706

> <supplier_cmpd_id>
HY-129946

> <smiles>
C1CCc2c(C1)sc3ncnc(NC4CCC4)c23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129946,"Dopamine D2 receptor antagonist-1","Dopamine D2 receptor antagonist-1"}

> <pdid>
PD157325

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
   10.0511  -14.7351    0.0000 C   0  0
    9.4065  -13.3807    0.0000 C   0  0
    7.9112  -13.2621    0.0000 C   0  0
    8.5560  -14.6162    0.0000 C   0  0
   10.2555  -12.1461    0.0000 C   0  0
   11.7550  -12.1072    0.0000 O   0  0
   12.1813  -10.6691    0.0000 N   0  0
   10.9460   -9.8410    0.0000 C   0  0
   10.9040   -8.3408    0.0000 N   0  0
    9.5842   -7.6262    0.0000 C   0  0
    8.3064   -8.4119    0.0000 O   0  0
    9.5422   -6.1260    0.0000 N   0  0
    8.2224   -5.4114    0.0000 C   0  0
    8.1783   -3.9120    0.0000 C   0  0
    6.8578   -3.2005    0.0000 C   0  0
    5.5861   -3.9865    0.0000 C   0  0
    5.6255   -5.4877    0.0000 C   0  0
    6.9460   -6.1992    0.0000 C   0  0
    4.2151   -3.3761    0.0000 C   0  0
    3.9032   -1.9089    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.9160   -4.1261    0.0000 N   0  0
    9.7551  -10.7320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 25 35  1  0
 35 36  2  0
 36 22  1  0
 36 37  1  0
 37 38  1  0
 38 21  1  0
 38 39  2  0
 39 19  1  0
  8 40  1  0
 40  5  2  0
M  END
> <name>
CCI_2022

> <id>
30496

> <plate>
HYCPK24646

> <well>
D18

> <supplier_cmpd_name>
Quizartinib

> <ctcr_id>
5565

> <supplier_cmpd_id>
HY-13001

> <smiles>
CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c5ccc(OCCN6CCOCC6)cc5sc4n3)c1

> <pd_targets>
{EPHA3,EPHA6,MKNK2,MAP3K7,PDGFRB,RET,MAPK15,FRK,HIPK4,STK10,NTRK2,FLT1,FLT3,KIT,PDGFRA,KDR,DDR1,MAP4K4,NTRK1,RIPK1,RIPK2,CSF1R,NTRK3,MAP3K19,EPHA7,SLK,ABL1,FLT4,MUSK,MYLK,LYN,DDR2,EPHB6,MAP4K5,TNIK,LC
K,MYLK3,TIE1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","CMGC protein kinase group","STE protein kinase group","Tyrosine
 protein kinase Eph family","CAMK protein kinase MAPKAPK family","TKL protein kinase MLK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","CMGC protein kinase MAPK f
amily","Tyrosine protein kinase Src family","CMGC protein kinase DYRK family","STE protein kinase STE20 family","Tyrosine protein kinase Trk family","Tyrosine protein kinase VEGFR family","Tyrosine pr
otein kinase DDR family","TKL protein kinase RIPK family","STE protein kinase STE11 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Musk family","CAMK protein kinase MLCK family"
,"Tyrosine protein kinase Tie family","CAMK protein kinase MNK subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase SLK subfamily","STE protein kinas
e MSN subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)
","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Myosin Light Chain Kinase (MLCK) family","Receptor tyrosine kinases (RTKs)","MKN subfamily","Mixed Line
age Kinase (MLK) family","Erk7 subfamily","Non-receptor tyrosine kinases (nRTKs)","HIPK subfamily","SLK subfamily","MSN subfamily","Receptor interacting protein kinase (RIPK) family","STE20 subfamily"
,"KHS subfamily","Type XIII RTKs: Ephrin receptor family","TAK1 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Src family","Type VII RTKs: Neurotrophin recepto
r/Trk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Abl family","Type IX RTKs: MuSK","Type XII RTKs: TIE family of 
angiopoietin receptors"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Signal Transduction",Disease,"Extracellular matrix organization","Cellular responses to external stimuli","Gene expression (Transcription)","Nervous system de
velopment","Innate Immune System","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messeng
ers","Non-integrin membrane-ECM interactions","Cellular responses to stress","RNA Polymerase II Transcription","Infectious disease","ECM proteoglycans","Signaling by Rho GTPases","Axon guidance","Toll
-like Receptor Cascades","PIP3 activates AKT signaling","Neutrophil degranulation","Signaling by NTRKs","Signaling by VEGF","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by 
PDGFR in disease","Cellular Senescence","Generic Transcription Pathway","Leishmania infection","RHO GTPase Effectors","HIV Infection","EPH-Ephrin signaling","Toll Like Receptor 4 (TLR4) Cascade","Nega
tive regulation of the PI3K/AKT network","RET signaling","PTEN Regulation","Signaling by NTRK1 (TRKA)","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Drug resistance of KIT
 mutants","Drug resistance of PDGFR mutants","VEGFA-VEGFR2 Pathway","Oxidative Stress Induced Senescence","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by VENTX","Signaling by NTRK
3 (TRKC)","Parasite infection","RHO GTPases activate PAKs","Leishmania parasite growth and survival","Host Interactions of HIV factors","EPHA-mediated growth cone collapse","MyD88-independent TLR4 cas
cade",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activity","Activation of TRKA receptors","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated s
ignalling","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","VEGFR2 mediated cell proliferation","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Activated NTRK3 
signals through PI3K","Leishmania phagocytosis","Anti-inflammatory response favouring Leishmania parasite infection","EPHB-mediated forward signaling","The role of Nef in HIV-1 replication and disease
 pathogenesis","TRIF(TICAM1)-mediated TLR4 signaling","NGF-independant TRKA activation","PI3K Cascade","Prolonged ERK activation events","MAP kinase activation","FCGR3A-mediated phagocytosis","FCGR3A-
mediated IL10 synthesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRAF6-mediated induction of TAK1 complex within TLR4 complex","ARMS-mediated 
activation","IKK complex recruitment mediated by RIP1","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{CSF1R,FLT3,KIT,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"FLT3 inhibitor"}

> <synonyms>
{HY-13001,HY13001,Quizartinib,950769-58-1,950769581,AC220,"Quizartinib (AC220)",AC-220,"AC 220","Quizartinib HCl",UNII-7LA4O6Q0D3,UNII7LA4O6Q0D3,"Quizartinib freebase","AC 010220",AC010220,7LA4O6Q0D3,
CHEMBL576982,CHEBI:90217,ASP-2689,ASP2689,"950769-58-1 (free base)","950769581 (free base)",113282,T2066,S1526,quizartinib}

> <pdid>
PD003221

> <targets>
{FLT-3,Flt,FLT3,Apoptosis,Autophagy,"Ligand for Target Protein for PROTAC"}

> <classes>
{Angiogenesis,Apoptosis,Autophagy,PROTAC,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24889392}

$$$$
CCI_2022
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
   11.6704   -8.2801    0.0000 C   0  0
   10.3753   -7.5233    0.0000 C   0  0
   10.3822   -6.0225    0.0000 C   0  0
   11.6850   -5.2789    0.0000 O   0  0
    9.0864   -5.2653    0.0000 N   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    6.4930   -3.7570    0.0000 N   0  0
    6.4884   -5.2570    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2533    0.0000 C   0  0
    2.5922   -6.0021    0.0000 F   0  0
    5.1900   -6.0050    0.0000 F   0  0
    3.8903   -6.7533    0.0000 F   0  0
    1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    5.1961    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    6.4958    0.7496    0.0000 C   0  0
    6.4983   -0.7504    0.0000 C   0  0
    7.7985   -1.4984    0.0000 N   0  0
    9.0964   -0.7463    0.0000 C   0  0
   10.3966   -1.4942    0.0000 C   0  0
   11.6945   -0.7422    0.0000 C   0  0
   11.6921    0.7578    0.0000 C   0  0
   10.3919    1.5057    0.0000 C   0  0
    9.0940    0.7537    0.0000 C   0  0
    7.7938    1.5016    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 34 35  2  0
 35 21  1  0
 35 26  1  0
 32 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 39  1  0
 44 45  2  0
 45 36  1  0
M  END
> <name>
CCI_2022

> <id>
30497

> <plate>
HYCPK24643

> <well>
O22

> <supplier_cmpd_name>
Torin 1

> <ctcr_id>
3839

> <supplier_cmpd_id>
HY-13003

> <smiles>
CCC(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6

> <pd_targets>
{PI4KB,PIK3CA,PIK3C2B,PIK3C3,PIK3CD,PIK3R1,PRKDC,MTOR,PIK3C2A,CDC42BPA,PIK3CG,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","AGC protein kinase group","Atypical protein kinase PIKK family","AGC protein kinase DMPK family","Atypical protein kinase F
RAP subfamily","AGC protein kinase GEK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"AGC: Containing PKA",PKG,"PKC families","1-phosphatidylinositol 4-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase fam
ily","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidylinositol 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","DMPK family","Other PIKK family kinases"
,"FRAP subfamily","GEK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Gene expression (Transcription)","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","S
ignaling by Receptor Tyrosine Kinases","Innate Immune System","RNA Polymerase II Transcription","Phospholipid metabolism","Signaling by FGFR in disease","Signaling by Insulin receptor","Cytosolic sens
ors of pathogen-associated DNA","Generic Transcription Pathway","PI Metabolism","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","STING mediated induction of host immune responses
","Transcriptional Regulation by TP53","Synthesis of PIPs at the Golgi membrane","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","IRS-mediated signalling","IRF3-mediated 
induction of type I IFN","Regulation of TP53 Activity","Synthesis of PIPs at the early endosome membrane","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Expression an
d Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{"Torin 1",1222998-36-8,1222998368,Torin-1,Torin1,CHEMBL1256459,CHEBI:84327,cc-274,cc274,MLS003230943,GTPL8004,SCHEMBL7919574,DTXSID40678621,EX-A397,EXA397,C35H28F3N5O2,HMS3265O03,HMS3265O04,HMS3265P0
3,HMS3265P04,AOB87112,BCP02504,ABP000350,BDBM50328584,MFCD18782653,s2827,T6045,S2827}

> <pdid>
PD012797

> <targets>
{mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy}

> <pubchem_cids>
{49836027}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
   -0.9893   -3.8199    0.0000 C   0  0
    0.0379   -2.7268    0.0000 C   0  0
   -0.3956   -1.2908    0.0000 C   0  0
    1.4964   -3.0684    0.0000 C   0  0
    2.0925   -4.4448    0.0000 N   0  0
    3.5858   -4.3032    0.0000 N   0  0
    3.9126   -2.8392    0.0000 C   0  0
    5.2859   -2.2358    0.0000 C   0  0
    2.6417   -2.1061    0.0000 N   0  0
    1.8975   -0.8028    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
   -1.8852    2.7402    0.0000 C   0  0
   -3.3851    2.6881    0.0000 C   0  0
   -4.1810    3.9605    0.0000 C   0  0
   -5.6809    3.9083    0.0000 N   0  0
   -6.4769    5.1807    0.0000 C   0  0
   -5.7729    6.5052    0.0000 O   0  0
   -7.9768    5.1286    0.0000 C   0  0
   -8.7742    6.3991    0.0000 C   0  0
  -10.2731    6.3439    0.0000 C   0  0
  -10.9749    5.0182    0.0000 C   0  0
  -11.7419    6.3072    0.0000 F   0  0
  -11.6452    3.6763    0.0000 F   0  0
  -10.1776    3.7476    0.0000 C   0  0
   -8.6786    3.8028    0.0000 C   0  0
   -3.4767    5.2857    0.0000 C   0  0
   -4.2700    6.5588    0.0000 C   0  0
   -3.5642    7.8824    0.0000 C   0  0
   -2.0650    7.9329    0.0000 C   0  0
   -1.2717    6.6599    0.0000 C   0  0
   -1.9775    5.3363    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 24  1  0
 20 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
30498

> <plate>
HYCPK24637

> <well>
J17

> <supplier_cmpd_name>
Maraviroc

> <ctcr_id>
5215

> <supplier_cmpd_id>
HY-13004

> <smiles>
CC(C)c1nnc(C)n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCC(F)(F)CC4)c5ccccc5

> <pd_targets>
{CCR5,KCNH2,KCNE1,KCNQ1,SLC47A1}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Transporter,"Family A G protein-coupled receptor","Voltage-gated ion channel","Electrochemical transporter","Peptide receptor (family A GPCR)","Potassium channels","
SLC superfamily of solute carriers","Chemokine receptor","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","CC chemokine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,"G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carriers","Chemokine receptors","Potassium channels","SLC47 family of multi
drug and toxin extrusion transporters","Voltage-gated potassium channels"}

> <pathway_reactome>
{Disease,"Muscle contraction","Transport of small molecules","Infectious disease","Cardiac conduction","SLC-mediated transmembrane transport","HIV Infection","Phase 3 - rapid repolarisation","Transpor
t of bile salts and organic acids","metal ions and amine compounds","HIV Life Cycle","Early Phase of HIV Life Cycle","Binding and entry of HIV virion"}

> <broad_targets>
{CCR5}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{"Celsentri (Maraviroc)",SCHEMBL12611449,HMS3604L21,HMS3655P07,HMS3746O03,NCGC00389624-01,NCGC0038962401,FT-0654501,FT0654501,L001245,T6016,S2003,Maraviroc}

> <pdid>
PD009368

> <targets>
{CCR}

> <classes>
{Microbiology}

> <pubchem_cids>
{22570509}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  8  1  0
 18 19  2  0
M  END
> <name>
CCI_2022

> <id>
30499

> <plate>
HYCPK24633

> <well>
J6

> <supplier_cmpd_name>
HQNO

> <ctcr_id>
13991

> <supplier_cmpd_id>
HY-130055

> <smiles>
CCCCCCCc1cc(O)c2ccccc2n1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130055,HQNO,HQNO}

> <pdid>

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
   12.5511   -3.4085    0.0000 C   0  0
   11.1261   -3.8768    0.0000 N   0  0
   10.3809   -3.2100    0.0000 C   0  0
   10.8181   -5.3457    0.0000 C   0  0
    9.3923   -5.8143    0.0000 C   0  0  1  0  0  0
    8.2760   -4.8112    0.0000 N   0  0
    8.5856   -3.3427    0.0000 C   0  0
    9.5362   -3.0324    0.0000 O   0  0
    7.4711   -2.3413    0.0000 N   0  0
    6.0049   -2.6577    0.0000 C   0  0
    5.2509   -1.3610    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.0324    0.7357    0.0000 N   0  0
    5.4987    1.0521    0.0000 N   0  0
    6.2511   -0.2432    0.0000 C   0  0
    7.6233   -0.8490    0.0000 C   0  0
    7.5962    0.6507    0.0000 C   0  0
    8.9134   -1.6142    0.0000 C   0  0
    9.0827   -7.2829    0.0000 C   0  0
   10.1970   -8.2871    0.0000 C   0  0
    9.8846   -9.7542    0.0000 C   0  0
    8.4578  -10.2172    0.0000 C   0  0
    7.3435   -9.2130    0.0000 C   0  0
    7.6559   -7.7459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
 23 19  2  0
 12 24  2  0
 24 25  1  0
 25 26  1  0
 26 11  2  0
 26 27  1  0
 27  9  1  0
 27 28  1  0
 27 29  1  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
30500

> <plate>
HYCPK24642

> <well>
B6

> <supplier_cmpd_name>
PF-3758309

> <ctcr_id>
8285

> <supplier_cmpd_id>
HY-13007

> <smiles>
CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5

> <pd_targets>
{PAK4,PAK5,PAK1,PAK2,PAK3,PAK6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase PAKB subfamily","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","PAKB subfamily","PAKA subfamily"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Nervous system development","Infectious disease","Axon guidance","HIV Infection","Signaling by ROBO receptors","EPH-Ephrin signaling","Host Interactions of HIV factor
s","Activation of RAC1","EPHB-mediated forward signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Ephrin signaling","Nef and signal transduction"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF3758309,"PF 3758309",898044-15-0,898044150,"898044 15 0",PF-03758309,PF03758309,"PF 03758309",UNII-PK459EA5I2,UNIIPK459EA5I2,"UNII PK459EA5I2",PK459EA5I2,CHEMBL3128043,"898044-15-0 (free base)","89
8044150 (free base)","898044 15 0 (free bas",S7094,PF-3758309,"PF 3758309 dihydrochloride"}

> <pdid>
PD003674

> <targets>
{PAK,Apoptosis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{25227462}

$$$$
CCI_2022
  SciTegic11012413012D

 13 15  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 N   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -3.8530    0.8102    0.0000 C   0  0
   -5.1074    1.6003    0.0000 N   0  0
   -6.2480    0.6260    0.0000 N   0  0
   -5.6739   -0.7598    0.0000 N   0  0
   -4.1785   -0.6420    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
M  END
> <name>
CCI_2022

> <id>
30501

> <plate>
HYCPK24639

> <well>
F7

> <supplier_cmpd_name>
MK-0354

> <ctcr_id>
15002

> <supplier_cmpd_id>
HY-13008

> <smiles>
C1Cc2[nH]nc(c2C1)c3nnn[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13008,MK-0354,MK-0354}

> <pdid>
PD012796

> <targets>
{GPR109A}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    0.4281   -3.2466    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 Cl  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  6  1  0
 18 19  2  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
30502

> <plate>
HYCPK24643

> <well>
I7

> <supplier_cmpd_name>
Laquinimod

> <ctcr_id>
5404

> <supplier_cmpd_id>
HY-13010

> <smiles>
CCN(C(=O)C1=C(O)c2c(Cl)cccc2N(C)C1=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CXCL2}

> <broad_moa>
{immunosuppressant}

> <synonyms>
{Laquinimod,248281-84-7,248281847,ABR-215062,ABR215062,"ABR 215062","CIVENTICHEM CV-4057","CIVENTICHEM CV4057",UNII-908SY76S4G,UNII908SY76S4G,248282-07-7,248282077,"Laquinimod (ABR-215062)","Laquinimo
d (ABR215062)",908SY76S4G,C19H17ClN2O3,MFCD08689859,"Laquinimod (INN)",SMR004701305,Lanquinimod,CIVENTICHEM,cc-96,cc96,ABR-2,ABR2,T6561,S2787}

> <pdid>
PD010572

> <targets>
{Others,Apoptosis,NF-ºB}

> <classes>
{Others,Apoptosis,NF-ºB}

> <pubchem_cids>
{54677946}

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    8.8990    0.7948    0.0000 E   0  0
    6.3990    0.7948    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -3.9020    5.2477    0.0000 O   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4994    3.7432    0.0000 C   0  0
   -7.7981    2.9909    0.0000 C   0  0
   -7.9310    1.5096    0.0000 C   0  0
   -6.8065    0.5158    0.0000 C   0  0
   -5.3562    0.8777    0.0000 C   0  0
   -4.3147   -0.2018    0.0000 C   0  0
   -4.7287   -1.6435    0.0000 C   0  0
   -6.1843   -2.0058    0.0000 C   0  0
   -7.2259   -0.9263    0.0000 C   0  0
   -9.3972    1.1929    0.0000 N   0  0
  -10.0029   -0.1794    0.0000 C   0  0
  -10.1509    2.4888    0.0000 C   0  0
  -11.6191    2.7958    0.0000 N   0  0
  -12.0874    4.2209    0.0000 C   0  0
  -11.0874    5.3389    0.0000 C   0  0
   -9.6192    5.0319    0.0000 C   0  0
   -9.1509    3.6069    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 21  1  0
 36 31  1  0
A    1
E
M  END
> <name>
CCI_2022

> <id>
30503

> <plate>
HYCPK24642

> <well>
B10

> <supplier_cmpd_name>
(E)-SIS3

> <ctcr_id>
16138

> <supplier_cmpd_id>
HY-13013

> <smiles>
['E'].Cl.COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c3c(c4ccccc4)n(C)c5ncccc35

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13013,(E)-SIS3,(E)-SIS3}

> <pdid>
PD018222

> <targets>
{TGF-beta/Smad}

> <classes>
{Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  1  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 N   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
   -3.8950   -5.2533    0.0000 C   0  0
   -5.1946   -6.0040    0.0000 C   0  0
   -6.4935   -6.7542    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4946   -3.7544    0.0000 C   0  0
   -6.4948   -5.2544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0939   -3.7536    0.0000 C   0  0
   -7.7943   -1.5042    0.0000 F   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
    1.2942    8.2550    0.0000 C   0  0
    2.5945    7.5071    0.0000 C   0  0
    2.5968    6.0071    0.0000 C   0  0
    1.2990    5.2550    0.0000 C   0  0
    1.3014    3.7550    0.0000 Cl  0  0
   -0.0012    6.0029    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  3  0
 23 27  1  0
 27 19  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 13 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 33  1  0
 43 37  1  0
M  END
> <name>
CCI_2022

> <id>
30504

> <plate>
HYCPK24639

> <well>
F9

> <supplier_cmpd_name>
MRTX849

> <ctcr_id>
15003

> <supplier_cmpd_id>
HY-130149

> <smiles>
CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CCN([C@@H](CC#N)C4)C(=O)C(=C)F)c5cccc6cccc(Cl)c56

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MRTX849,HY-130149,Adagrasib,MRTX849}

> <pdid>
PD125879

> <targets>
{Ras}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 N   0  0
   -9.0793    5.2719    0.0000 C   0  0
   -7.7764    6.0151    0.0000 O   0  0
  -10.3749    6.0295    0.0000 C   0  0
  -11.7592    6.1035    0.0000 C   0  0
  -11.0161    4.8004    0.0000 C   0  0
  -10.3671    7.5307    0.0000 C   0  0
   -9.0640    8.2735    0.0000 O   0  0
  -11.6625    8.2886    0.0000 N   0  0
  -11.6547    9.7894    0.0000 C   0  0
  -12.9483   10.5489    0.0000 C   0  0
  -12.9374   12.0489    0.0000 C   0  0
  -11.6330   12.7894    0.0000 C   0  0
  -11.6222   14.2894    0.0000 F   0  0
  -10.3394   12.0301    0.0000 C   0  0
  -10.3502   10.5301    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
CCI_2022

> <id>
30505

> <plate>
HYCPK24639

> <well>
N14

> <supplier_cmpd_name>
Cabozantinib

> <ctcr_id>
3519

> <supplier_cmpd_id>
HY-13016

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC

> <pd_targets>
{MST1R,MET,KDR,RET,KIT,FLT3,TEK,EGFR,FLT1,AXL,SRC,FGFR1,AURKA,FLT4,KIF5B,CCDC6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Src family","Tyrosine pr
otein kinase FGFR family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rec
eptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src fa
mily","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growt
h factor receptors and second messengers","MAPK family signaling cascades","Signaling by GPCR","RNA Polymerase II Transcription","Signaling by MST1","Axon guidance","Signaling by VEGF","Signaling by K
IT in disease","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","GPCR downstream signalling","Signaling by NTRKs","Signaling by FGFR in disease","Generic Transcription Pathway","Semaphorin inte
ractions","VEGFA-VEGFR2 Pathway","RET signaling","Drug resistance of KIT mutants","Insulin receptor signalling cascade","RAF/MAP kinase cascade","G alpha (q) signalling events","VEGF ligand-receptor i
nteractions","Signaling by NTRK1 (TRKA)","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Dasatinib-resistant
 KIT mutants","IRS-mediated signalling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGF binds to VEGFR leading to receptor dimerization","Signalling to ERKs","FGFR1 mutant receptor activation
","Regulation of TP53 Activity","Sema4D mediated inhibition of cell attachment and migration","PI3K Cascade","EGFR Transactivation by Gastrin","Signalling to RAS","Signaling by activated point mutants
 of FGFR1","Regulation of TP53 Activity through Phosphorylation","p38MAPK events"}

> <broad_targets>
{KDR,MET,RET}

> <broad_moa>
{"RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{SB20062,Cabozantinib,849217-68-1,849217681,Cometriq,XL184,XL-184,BMS-907351,BMS907351,"XL 184","BMS 907351","Cabozantinib (XL184, BMS-907351)","Cabozantinib (XL184, BMS907351)",UNII-1C39JW444G,UNII1C
39JW444G,CHEBI:72317,"XL-184 free base","XL184 free base",1C39JW444G,MFCD20926324,"Cabometyx (TN)","Cometriq (TN)",Cabo,T2586,T5164,761068,S1119,"Cabozantinib hydrochloride (849217-68-1(free base))",c
abozantinib}

> <pdid>
PD003215

> <targets>
{VEGFR,c-Kit,Tie-2,Axl,FLT3,c-Met,Apoptosis,c-Met/HGFR,TAM Receptor}

> <classes>
{Tyrosine kinase inhibitor,Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25102847}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   10.3978   -2.9944    0.0000 C   0  0
    9.0983   -3.7436    0.0000 C   0  0
    9.0978   -5.2436    0.0000 C   0  0
   10.3970   -4.4942    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    6.4995   -5.2432    0.0000 O   0  0
    6.4994    0.7576    0.0000 C   0  0
    7.7980    1.5084    0.0000 C   0  0
    5.2001    1.5072    0.0000 C   0  0
    6.4987    2.2576    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 12  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
30506

> <plate>
HYCPK24644

> <well>
K3

> <supplier_cmpd_name>
Ivacaftor

> <ctcr_id>
5652

> <supplier_cmpd_id>
HY-13017

> <smiles>
CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C

> <pd_targets>
{REP,CFTR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,"Other ion channel","Chloride channel","Cystic fibrosis transmembrane conductance regulator"}

> <pathway_chembl>
{"Other protein targets","Ion channels","Anti-infective targets","Other ion channels","Viral protein targets","Chloride channels","Coronavirus (CoV) proteins",CFTR}

> <pathway_reactome>
{Disease,Autophagy,"Infectious disease",Macroautophagy,"SARS-CoV Infections","Selective autophagy","SARS-CoV-2 Infection",Aggrephagy,"SARS-CoV-2 Genome Replication and Transcription","Replication of t
he SARS-CoV-2 genome"}

> <broad_targets>
{CFTR}

> <broad_moa>
{"CFTR channel potentiator"}

> <synonyms>
{"VACAFTOR (VX770","VACAFTOR (VX 770",Ivacaftor,873054-44-5,873054445,"873054 44 5",VX-770,VX770,"VX 770",Kalydeco,"Ivacaftor (VX-770)","Ivacaftor (VX770)","Ivacaftor (VX 770)",UNII-1Y740ILL1Z,UNII1Y7
40ILL1Z,"UNII 1Y740ILL1Z",CHEBI:669,T2588,S1144}

> <pdid>
PD009194

> <targets>
{CFTR,Autophagy}

> <classes>
{Transmembrane Transporters,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{16220172}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8976   -0.7500    0.0000 F   0  0
    3.8982   -2.2498    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5550   -4.4193    0.0000 C   0  0
   -4.0550   -4.4171    0.0000 O   0  0
   -1.8073   -5.7196    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 S   0  0
    1.2902    8.2546    0.0000 O   0  0
   -1.3076    8.2492    0.0000 O   0  0
   -0.0103    9.0017    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18  6  1  0
 18 10  2  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
30507

> <plate>
HYCPK24643

> <well>
I13

> <supplier_cmpd_name>
BI605906

> <ctcr_id>
15553

> <supplier_cmpd_id>
HY-13019

> <smiles>
CCC(F)(F)c1cc(nc2sc(C(=O)N)c(N)c12)N3CCC(CC3)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13019,BI605906,BI605906}

> <pdid>
PD003225

> <targets>
{IKK}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.3698    6.2569    0.0000 C   0  0
   -1.3113    7.3197    0.0000 C   0  0
   -0.2484    6.2613    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 S   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -5.1923   -7.5071    0.0000 F   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -2.5943   -6.0070    0.0000 F   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 11  1  0
  6 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
 25 26  1  0
 16 27  2  0
 27  4  1  0
  2 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
30508

> <plate>
HYCPK24637

> <well>
N7

> <supplier_cmpd_name>
SRT3190

> <ctcr_id>
16049

> <supplier_cmpd_id>
HY-13021

> <smiles>
C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc3cccc(F)c3F)n1)[C@@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13021,SRT3190,SRT3190}

> <pdid>
PD012793

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    4.9133   -1.6397    0.0000 Cl  0  0
   -5.0098   -2.8075    0.0000 C   0  0
   -6.4493   -2.3828    0.0000 C   0  0
   -6.8021   -0.9240    0.0000 N   0  0
   -8.2402   -0.4974    0.0000 C   0  0
   -8.5899    0.9613    0.0000 C   0  0
   -7.5015    1.9935    0.0000 C   0  0
   -6.0634    1.5669    0.0000 C   0  0
   -5.7137    0.1083    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 O   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
CCI_2022

> <id>
30509

> <plate>
HYCPK24644

> <well>
H15

> <supplier_cmpd_name>
CC-401 (hydrochloride)

> <ctcr_id>
16188

> <supplier_cmpd_id>
HY-13022

> <smiles>
Cl.C(CN1CCCCC1)Oc2cccc(c2)c3n[nH]c4ccc(cc34)c5ncn[nH]5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CC401 HCl",HY-13022,"CC-401 (hydrochloride)","CC-401 (hydrochloride)"}

> <pdid>

> <targets>
{JNK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   16.8691   10.2322    0.0000 C   0  0
   15.4464    9.7570    0.0000 N   0  0
   15.1454    8.2867    0.0000 C   0  0
   16.2680    7.2918    0.0000 O   0  0
   13.7219    7.8112    0.0000 C   0  0
   13.4190    6.3421    0.0000 C   0  0
   11.9952    5.8698    0.0000 C   0  0
   11.6892    4.4005    0.0000 O   0  0
   10.2640    3.9300    0.0000 C   0  0
    9.9560    2.4620    0.0000 C   0  0
    8.5307    1.9947    0.0000 C   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 N   0  0
    5.6819    1.0557    0.0000 C   0  0
    6.8010    0.0568    0.0000 O   0  0
    4.2567    0.5852    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2996   -4.8254    0.0000 C   0  0
    3.9242   -5.8772    0.0000 C   0  0
    5.4155   -6.0369    0.0000 C   0  0
    7.7213    4.4634    0.0000 C   0  0
    6.6039    5.4642    0.0000 F   0  0
    9.1466    4.9307    0.0000 C   0  0
   10.8744    6.8668    0.0000 C   0  0
   11.1773    8.3359    0.0000 C   0  0
   12.6010    8.8081    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 25  1  0
 30 31  2  0
 31 22  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  2  0
 38  9  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41  5  1  0
M  END
> <name>
CCI_2022

> <id>
30510

> <plate>
HYCPK24639

> <well>
A21

> <supplier_cmpd_name>
Rebastinib

> <ctcr_id>
6197

> <supplier_cmpd_id>
HY-13024

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1

> <pd_targets>
{YES1,ABL1,FLT3,TEK,KDR,LYN,BCR,NTRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR famil
y","Tyrosine protein kinase Tie family","Tyrosine protein kinase VEGFR family","Atypical protein kinase BCR family","Tyrosine protein kinase Trk family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases",Atypical,"TK: Tyrosine kinase","BCR family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)
","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second mes
sengers","Leishmania infection","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by FGFR in disease","Signaling by NTRKs","Leishmania parasite growth and survival
","Parasite infection","Insulin receptor signalling cascade","RAF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","Signaling by NTRK1 (TRKA)","Anti-inflammatory response fav
ouring Leishmania parasite infection","Leishmania phagocytosis","IRS-mediated signalling","VEGFR2 mediated cell proliferation","FGFR1 mutant receptor activation","Signalling to ERKs","FCGR3A-mediated 
IL10 synthesis","FCGR3A-mediated phagocytosis","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{ABL1,BCR,FGR,FLT3,HCK,LYN,SRC}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","TIE tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"DCC-2036 (Rebastinib)","DCC2036 (Rebastinib)","DCC 2036",REBASTINIB,DCC-2036,DCC2036,1020172-07-9,1020172079,CHEBI:62166,UNII-75017Q6I97,UNII75017Q6I97,DP-1919,DP1919,75017Q6I97,"Rebastinib (USAN:IN
N)",3qri,3qrj,"Rebastinib (USAN)","DP 1919",Rebastinib/DCC-2036,Rebastinib/DCC2036,"DCC-2036; Rebastinib","DCC2036; Rebastinib",Rebastinib(DCC-2036),Rebastinib(DCC2036),cc-606,cc606,T2640,S2634}

> <pdid>
PD010907

> <targets>
{Bcr-Abl,Apoptosis,FLT3,Src}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25066467}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 N   0  3
   -5.1908   -4.5097    0.0000 N   0  5
    0.0000   -1.5000    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  2  0
 12 17  2  0
 17  8  1  0
  4 18  1  0
M  CHG  2  15   1  16  -1
M  END
> <name>
CCI_2022

> <id>
30511

> <plate>
HYCPK24646

> <well>
C4

> <supplier_cmpd_name>
HIV-1 integrase inhibitor

> <ctcr_id>
15892

> <supplier_cmpd_id>
HY-13025

> <smiles>
OC(=O)\C(=C\C(=O)c1cccc(CN=[N+]=[N-])c1)\O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13025,"HIV-1 integrase inhibitor","HIV-1 integrase inhibitor"}

> <pdid>
PD012791

> <targets>
{HIV,HIV Integrase}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    6.4924   -3.7566    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 C   0  0
   -7.7947    3.0053    0.0000 O   0  0
   -6.4923    5.2539    0.0000 C   0  0
   -7.7887    6.0084    0.0000 C   0  0
   -7.7835    7.5084    0.0000 C   0  0
   -6.4819    8.2540    0.0000 C   0  0
   -6.4798    9.7548    0.0000 N   0  0
   -7.7780   10.5078    0.0000 S   0  0
   -7.7759   12.0078    0.0000 O   0  0
   -9.0784    9.7601    0.0000 O   0  0
   -9.0759   11.2598    0.0000 C   0  0
   -5.1855    7.4995    0.0000 C   0  0
   -3.8816    8.2427    0.0000 O   0  0
   -2.5855    7.4860    0.0000 C   0  0
   -1.2824    8.2288    0.0000 F   0  0
   -2.5933    5.9860    0.0000 F   0  0
   -1.2905    6.7290    0.0000 F   0  0
   -5.1906    5.9995    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 30 36  2  0
 36 21  1  0
 14 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 12  1  0
 40 41  2  0
 41  9  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
30512

> <plate>
HYCPK24634

> <well>
E10

> <supplier_cmpd_name>
DS18561882

> <ctcr_id>
14101

> <supplier_cmpd_id>
HY-130251

> <smiles>
C[C@H]1CN(CCN1C)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(NS(=O)(=O)C)c(OC(F)(F)F)c5)C(=O)Oc3c2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130251,DS18561882,DS18561882}

> <pdid>
PD125877

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -2.6008   -2.9941    0.0000 C   0  0
   -2.5961   -1.4932    0.0000 C   0  0
   -3.8929   -0.7379    0.0000 C   0  0
   -3.8904    0.7621    0.0000 C   0  0
   -5.1881    1.5144    0.0000 C   0  0
   -6.4885    0.7667    0.0000 C   0  0
   -6.4911   -0.7333    0.0000 C   0  0
   -5.1934   -1.4856    0.0000 C   0  0
   -7.7869    1.5194    0.0000 S   0  0
   -9.0870    0.7713    0.0000 O   0  0
   -9.0850    2.2711    0.0000 O   0  0
   -7.7852    3.0202    0.0000 N   0  0
   -9.0836    3.7729    0.0000 C   0  0
   -9.0819    5.2737    0.0000 C   0  0
   -9.0803    6.7737    0.0000 C   0  0
   -1.3086   -5.2502    0.0000 C   0  0
   -2.6103   -5.9957    0.0000 O   0  0
   -0.0118   -6.0056    0.0000 C   0  0
   -0.0165   -7.5064    0.0000 C   0  0
    1.1925   -8.3725    0.0000 C   0  0
    0.7216   -9.7967    0.0000 C   0  0
   -0.7784   -9.7888    0.0000 S   0  0
   -1.2345   -8.3599    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  3  0
 13 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 32  2  0
M  END
> <name>
CCI_2022

> <id>
30513

> <plate>
HYCPK24637

> <well>
J21

> <supplier_cmpd_name>
YQ128

> <ctcr_id>
14719

> <supplier_cmpd_id>
HY-130252

> <smiles>
CCCOc1ccc(Cl)cc1CN(CCc2ccc(cc2)S(=O)(=O)NCC#C)C(=O)Cc3ccsc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130252,YQ128,YQ128}

> <pdid>
PD127467

> <targets>
{Interleukin Related,NOD-like Receptor (NLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -1.7552   -9.1697    0.0000 O   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 Br  0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  6  1  0
 16 10  1  0
  4 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
30514

> <plate>
HYCPK24641

> <well>
H8

> <supplier_cmpd_name>
LC3-mHTT-IN-AN1

> <ctcr_id>
15306

> <supplier_cmpd_id>
HY-130258

> <smiles>
Oc1cc(\C=C\2/C(=O)Nc3ccc(Br)cc23)cc(Br)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130258,LC3-mHTT-IN-AN1,LC3-mHTT-IN-AN1}

> <pdid>
PD150469

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0  2  0  0  0
    7.7850   -7.5140    0.0000 C   0  0
    9.0840   -8.2640    0.0000 O   0  0
    7.7855   -6.0132    0.0000 O   0  0
    9.0850   -5.2623    0.0000 C   0  0
    9.0855   -3.7623    0.0000 C   0  0
   10.3840   -6.0123    0.0000 C   0  0
   10.3841   -4.5125    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
30515

> <plate>
HYCPK24646

> <well>
C17

> <supplier_cmpd_name>
DAPT

> <ctcr_id>
7184

> <supplier_cmpd_id>
HY-13027

> <smiles>
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,RORC}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel","Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone recept
or subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells","Gene expression (Transcription)","RNA Polymerase II Transcription
","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{dapt,208255-80-5,208255805,"DAPT (GSI-IX)","DAPT (GSIIX)",GSI-IX,GSIIX,"gamma-Secretase Inhibitor IX","gammaSecretase Inhibitor IX",CHEBI:86193,LY-374973,LY374973,CHEMBL255682,MFCD04974585,"N-(N-(3,5
-difluorophenacetyl)-L-alanyl)-S-phenylglycine tert-butyl ester","N(N(3,5difluorophenacetyl)Lalanyl)Sphenylglycine tertbutyl ester",N-(N-(3,N(N(3,5-Difluorophenacetyl-L-alanyl))-S-phenylglycin,5Difluo
rophenacetylLalanyl))Sphenylglycin,T6202,S2215,DAPT}

> <pdid>
PD010823

> <targets>
{Beta Amyloid,Gamma-secretase,Amyloid-²,Apoptosis,Autophagy,Notch,³-secretase}

> <classes>
{Apoptosis,Autophagy,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{5311272}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
    8.1165    0.8254    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    5.6342    0.0546    0.0000 N   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
    0.2330    7.7263    0.0000 Cl  0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9879    2.6747    0.0000 O   0  0
   -6.4206    2.2305    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -2.6401   -3.4480    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
   14.5147   -0.3193    0.0000 O   0  0
   14.5151    1.1807    0.0000 S   0  0
   15.8147    1.9298    0.0000 O   0  0
   15.8138    0.4300    0.0000 O   0  0
   13.2154    1.9311    0.0000 C   0  0
   13.2154    3.4311    0.0000 C   0  0
   11.9163    4.1811    0.0000 C   0  0
   10.6173    3.4311    0.0000 C   0  0
   10.6173    1.9311    0.0000 C   0  0
   11.9163    1.1811    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 17  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  7  1  0
 30 25  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END
> <name>
CCI_2022

> <id>
30516

> <plate>
HYCPK24642

> <well>
C7

> <supplier_cmpd_name>
Molibresib (besylate)

> <ctcr_id>
15380

> <supplier_cmpd_id>
HY-13032B

> <smiles>
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14.OS(=O)(=O)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GSK 525762C","I-BET 762 (besylate)",HY-13032B,"Molibresib (besylate)","Molibresib (besylate)"}

> <pdid>

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0  2  0  0  0
    2.1519    3.7886    0.0000 O   0  0
    2.8668    5.1064    0.0000 C   0  0  2  0  0  0
    4.3254    5.4567    0.0000 C   0  0
    4.7512    6.8950    0.0000 O   0  0
    3.7185    7.9829    0.0000 P   0  0
    5.1852    8.2975    0.0000 O   0  0
    2.6732    9.0313    0.0000 O   0  0
    1.2145    8.6815    0.0000 Na  0  0
    2.2600    7.6326    0.0000 O   0  0
    1.8342    6.1943    0.0000 C   0  0  1  0  0  0
    0.4810    5.5489    0.0000 C   0  0  1  0  0  0
   -0.8402    6.2554    0.0000 O   0  0
   -0.8902    7.7554    0.0000 C   0  0
    0.3834    8.5478    0.0000 O   0  0
   -2.2137    8.4629    0.0000 C   0  0
   -2.2637    9.9629    0.0000 C   0  0
   -3.5865   10.6701    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 13  1  1
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 19 23  1  0
 24 23  1  6
 24 16  1  0
 24 25  1  0
 25 14  1  0
 25 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 10 32  1  0
 32 33  2  0
 32 34  1  0
 34  7  1  0
M  END
> <name>
CCI_2022

> <id>
30517

> <plate>
HYCPK24644

> <well>
C15

> <supplier_cmpd_name>
Dibutyryl-cGMP (sodium)

> <ctcr_id>
15638

> <supplier_cmpd_id>
HY-130354

> <smiles>
CCCC(=O)NC1=Nc2c(ncn2[C@@H]3O[C@@H]4COP(=O)(O[Na])O[C@H]4[C@H]3OC(=O)CCC)C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bt2cGMP (sodium)",HY-130354,"Dibutyryl-cGMP (sodium)","Dibutyryl-cGMP (sodium)"}

> <pdid>

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 O   0  0
   -3.9050   -5.2502    0.0000 P   0  0
   -2.6073   -6.0025    0.0000 O   0  0
   -3.9074   -6.7502    0.0000 O   0  0
   -5.2051   -5.9984    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
 24 31  1  0
 31 17  1  0
 31 32  2  0
 32 14  1  0
 12 33  2  0
 33  7  1  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38  3  1  0
 38 39  1  0
 39 40  1  0
M  END
> <name>
CCI_2022

> <id>
30518

> <plate>
HYCPK24639

> <well>
A15

> <supplier_cmpd_name>
Fostamatinib

> <ctcr_id>
848

> <supplier_cmpd_id>
HY-13038A

> <smiles>
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC

> <pd_targets>
{SYK,KDR,ADORA3,VMAT2,FAAH,SLC29A1,UGT1A1,PDE5A,ALOX5,CTSS,CTSL,ABL1,CDPK1,PKNB,RPS6KA6,TYK2,COQ8A,JAK1,MET,NIM1K,STK26,PRKACA,STK24,STK3,TEC,STK33,STK35,STK36,STK38,STK38L,STK39,TAOK1,TAOK2,TAOK3,TBK
1,TEK,TESK1,TGFBR1,TGFBR2,TIE1,TLK1,TLK2,TNIK,TNK1,TNK2,TNNI3K,TSSK1B,TTK,TXK,TYRO3,ULK1,ULK2,ULK3,WEE1,YES1,MAP3K19,MAP3K20,ZAP70,AAK1,ABL2,ACVR1,ACVR1B,COQ8B,ALK,ANKK1,AURKA,AURKB,AURKC,AXL,BLK,BMP2
K,BMPR1B,BMPR2,BMX,BRAF,BTK,CAMK1,CAMK1D,CAMK1G,CAMK2A,CAMK2B,CAMK2D,CAMK2G,CAMKK1,CAMKK2,CASK,CSN3,CDK1,CDC42BPG,CDK4,CDKL1,CDKL2,CHEK1,CHEK2,CIT,CLK1,CLK2,CLK3,CLK4,CSF1R,CSK,CSNK1A1,CSNK2A1,CSNK2A2
,DAPK1,DAPK2,DAPK3,DCLK1,DCLK2,DCLK3,DDR1,DDR2,DYRK1A,DYRK1B,EGFR,EIF2AK1,EIF2AK2,EIF2AK4,EPHA1,EPHA2,EPHA3,EPHA4,EPHA5,EPHA6,EPHA7,EPHA8,EPHB1,EPHB2,EPHB4,EPHB6,ERBB2,ERBB4,ERN1,FER,FES,FGFR1,FGFR2,F
GFR3,FGR,FLT1,FLT3,FLT4,MTOR,FRK,FYN,GAK,GSK3A,GSK3B,HCK,HIPK2,HIPK3,CILK1,IKBKB,IKBKE,INSR,INSRR,IRAK1,IRAK3,IRAK4,ITK,JAK2,JAK3,SIK3,KIT,LATS1,LCK,LIMK1,LIMK2,LRRK2,LTK,LYN,MAP2K2,MAP2K3,MAP2K5,MAP2
K6,MAP3K1,MAP3K10,MAP3K11,MAP3K12,MAP3K13,MAP3K15,MAP3K2,MAP3K3,MAP3K4,MAP3K6,MAP3K9,MAP4K1,MAP4K2,MAP4K3,MAP4K4,MAP4K5,MAPK10,MAPK13,MAPK14,MAPK15,MAPK4,MAPK7,MAPK9,MAPKAPK5,MARK1,MARK2,MARK3,MARK4,C
LASP1,MAST1,MATK,MELK,MERTK,MINK1,MKNK1,MKNK2,MST1R,MUSK,MYLK,MYLK2,MYLK3,MYLK4,MYO3A,NEK1,NEK11,NEK2,NEK3,NEK4,NEK5,NEK9,NTRK1,NTRK2,NTRK3,NUAK1,NUAK2,OXSR1,PAK1,PAK2,PAK3,PAK4,PAK6,PAK5,CDK16,CDK17,
PDGFRA,PDGFRB,PDPK1,CDK15,PHKG1,PI4KB,PIK3C2B,PIK3C2G,PIK3CD,PIK3CG,PIM1,PIM3,PIP4K2B,PIP4K2C,PKMYT1,PKN1,PKN2,PLK1,PLK2,PLK3,PLK4,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,PRKACB,PRKCD,PRKCE,P
RKCG,PRKCI,PRKCQ,PRKD1,PRKG2,PRPF4B,PTK2,PTK2B,PTK6,RAF1,RET,RIOK1,RIOK2,RIOK3,RIPK1,RIPK2,RIPK4,ROCK2,ROS1,RPS6KA1,RPS6KA3,SBK1,SBK3,SGK3,SIK1,SIK2,SLK,SNRK,SRC,SRMS,STK10,STK16,STK17A,STK17B,STK32A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,"Secreted protein","Unclassified protein",Kinase,"Family A G protein-coupled receptor",Hydrolase,"Electrochemical transporter",Transferase,Phosphodiesterase,Oxi
doreductase,Protease,"Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Phosphodiesterase 5","Cysteine protease","TK protein kinase group","Nucleotide-lik
e receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","Phosphodiesterase 5A","Cysteine protease CA clan","AGC protein kinase group","Atypical protein kinase group","CAMK pr
otein kinase group","STE protein kinase group","Other protein kinase group","TKL protein kinase group","CMGC protein kinase group","CK1 protein kinase group","Tyrosine protein kinase Syk family","Tyro
sine protein kinase VEGFR family","Adenosine receptor","SLC29 Facilitative nucleoside transporter family","Cysteine protease C1A family","Tyrosine protein kinase Abl family","AGC protein kinase RSK fa
mily","Tyrosine protein kinase JakA family","Tyrosine protein kinase Met family","CAMK protein kinase CAMK1 family","STE protein kinase STE20 family","AGC protein kinase PKA family","Tyrosine protein 
kinase Tec family","CAMK protein kinase unique family","Other protein kinase NKF4 family","Other protein kinase ULK family","AGC protein kinase NDR family","Other protein kinase IKK family","Tyrosine 
protein kinase Tie family","TKL protein kinase LISK family","TKL protein kinase STKR family","Other protein kinase TLK family","Tyrosine protein kinase Ack family","TKL protein kinase MLK family","CAM
K protein kinase TSSK family","Other protein kinase TTK family","Tyrosine protein kinase Axl family","Other protein kinase WEE family","Tyrosine protein kinase Src family","STE protein kinase STE11 fa
mily","Other protein kinase NAK family","Atypical protein kinase ABC1 family","TKL protein kinase RIPK family","Other protein kinase AUR family","TKL protein kinase RAF family","CAMK protein kinase CA
MK2 family","Other protein kinase CAMKK family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","CMGC protein kinase CDKL family","CAMK protein kinase RAD53 family","CMGC protein kin
ase CLK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","Other protein kinase CK2 family","CAMK protein kinase DAPK family","CAMK pr
otein kinase DCAMK1 family","Tyrosine protein kinase DDR family","CMGC protein kinase DYRK family","Tyrosine protein kinase EGFR family","Other protein kinase PEK family","Tyrosine protein kinase Eph 
family","Tyrosine protein kinase Fer family","Tyrosine protein kinase FGFR family","Atypical protein kinase PIKK family","CMGC protein kinase GSK family","CMGC protein kinase RCK family","Tyrosine pro
tein kinase InsR family","TKL protein kinase IRAK family","TKL protein kinase LRRK family","Tyrosine protein kinase Alk family","STE protein kinase STE7 family","CMGC protein kinase MAPK family","CAMK
 protein kinase MAPKAPK family","AGC protein kinase MAST family","Tyrosine protein kinase Musk family","CAMK protein kinase MLCK family","Other protein kinase NEK family","Tyrosine protein kinase Trk 
family","AGC protein kinase PDK1 subfamily","CAMK protein kinase PHk family","CAMK protein kinase PIM family","AGC protein kinase PKN family","Other protein kinase PLK family","AGC protein kinase PKC 
family","CAMK protein kinase PKD family","AGC protein kinase PKG family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Ret family","Atypical protein kinase RIO family","Tyrosine protei
n kinase Sev family","Other protein kinase NKF1 family","AGC protein kinase SGK family","AGC protein kinase YANK family","AGC protein kinase RSK subfamily","CAMK protein kinase NIM1 subfamily","STE pr
otein kinase YSK subfamily","STE protein kinase MST subfamily","STE protein kinase FRAY subfamily","STE protein kinase TAO subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 
1 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase MSN subfamily","TKL protein kinase HH498 subfamily","TKL protein kinase MLK subfamily","TKL protein kinase STKR1","Atypical 
protein kinase ABC1-A subfamily","Other protein kinase Meta subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase CHK1 subfamily","AGC protein kinase 
CRIK subfamily","CMGC protein kinase Dyrk1 subfamily","Other protein kinase HRI","Other protein kinase PKR","Other protein kinase GCN2 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine pro
tein kinase SrcA","CMGC protein kinase HIPK subfamily","CMGC protein kinase MAK","CAMK protein kinase QIK subfamily","TKL protein kinase LIMK subfamily","TKL protein kinase LZK subfamily","STE protein
 kinase ASK","STE protein kinase MEKK2","STE protein kinase KHS subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK3","CMGC protein kinase ERK5"
,"CAMK protein kinase MAPKAPK subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase MELK subfamily","CAMK protein kinase MNK subfamily","STE protein kinase NinaC subfamily","Other prote
in kinase Nek11","Other protein kinase Nek1","CAMK protein kinase NuaK subfamily","STE protein kinase PAKA subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase TAIRE subfamily","CMGC pr
otein kinase PCTAIRE","CMGC protein kinase PFTAIRE","Other protein kinase PLK2","CAMK protein kinase AMPK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC eta subfamily","AG
C protein kinase PKC alpha subfamily","AGC protein kinase PKC iota subfamily","Atypical protein kinase RIO1 subfamily","Atypical protein kinase RIO2 subfamily","Atypical protein kinase RIO3 subfamily"
,"AGC protein kinase ROCK subfamily","STE protein kinase SLK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","G protein-coupled receptors","Endocannabinoid turnover","SLC superfamily of solute carriers","UDP glucuronosyltransferases (UGT)","Cyclic nucleot
ide turnover/signalling","Eicosanoid turnover","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Receptor kinases","Adenosine receptors","<i>N</i>-Acylethanolamine turnover","SLC28 and SLC29 famili
es of nucleoside transporters",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)",Lipoxygenases,"CA: Cysteine (C) Peptidases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CAMK: Calcium/calmodul
in-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","Lipid modifying kinases","TK:
 Tyrosine kinase","SLC29 family","C1: Papain","RSK family","ABC1 family","CAMK-like (CAMKL) family","STE20 family","Protein kinase A (PKA) family","CAMK-unique family","Other protein kinases","NDR fam
ily","TKL: Tyrosine kinase-like","Testis specific kinase (TSSK) family","CAMK1 family","CAMK2 family","CASK family","Cyclin-dependent kinase (CDK) family","DMPK family","Cyclin-dependent kinase-like (
CDKL) family","CLK family","Casein kinase 1 (CK1) family","Death-associated kinase (DAPK) family","DCAMKL family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Phosph
atidyl inositol 3' kinase-related kinases (PIKK) family","Glycogen synthase kinase (GSK) family","RCK family","STE7 family","STE11 family","Mitogen-activated protein kinases (MAP kinases)","MAPK-Activ
ated Protein Kinase (MAPKAPK) family","MAST family","Myosin Light Chain Kinase (MLCK) family","PDK1 family","Phosphorylase kinase (PHK) family","1-phosphatidylinositol 4-kinase family","Phosphatidylin
ositol-4-phosphate 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","PIM family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase N (P
KN) family","Protein kinase C (PKC) family","Protein kinase D (PKD) family","Protein kinase G (PKG) family","RIO family","SGK family","YANK family","Non-receptor tyrosine kinases (nRTKs)","Receptor ty
rosine kinases (RTKs)","RSK subfamily","ABC1-B subfamily","NIM1 subfamily","YSK subfamily","MST subfamily","NKF4 family","Unc-51-like kinase (ULK) family","FRAY subfamily","TAO subfamily","IKK family"
,"LIM domain kinase (LISK) family","Receptor serine/threonine kinase (RSTK) family","Tousled-like kinase (TLK) family","MSN subfamily","Mixed Lineage Kinase (MLK) family","TTK family","WEE family","ST
E20 subfamily","NAK family","Receptor interacting protein kinase (RIPK) family","Aurora kinase (Aur) family","Numb-associated kinase (NAK) family","RAF family","CAMKK family","CDK1 subfamily","GEK sub
family","CDK4 subfamily","CHK1 subfamily","Other DMPK family kinases","Casein kinase 2 (CK2) family","Dyrk1 subfamily","PEK family","IRE family","FRAP subfamily","GSK subfamily","HIPK subfamily","Inte
rleukin-1 receptor-associated kinase (IRAK) family","QIK subfamily","Leucine-rich repeat kinase (LRRK) family","KHS subfamily","JNK subfamily","p38 subfamily","Erk7 subfamily","ERK subfamily","MAPKAPK
 subfamily","MARK subfamily","MELK subfamily","MKN subfamily","NinaC subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","NuaK subfamily","PAKA subfamily","PAKB subfamily","TAIRE 
subfamily","Polo-like kinase (PLK) family","AMPK subfamily","Delta subfamily","Eta subfamily","Alpha subfamily","Iota subfamily","PRP4 subfamily","RIO1 subfamily","RIO2 subfamily","RIO3 subfamily","Rh
o kinase","NKF1 family","SLK subfamily","SNRK subfamily","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Janus kinase (JakA) family","Type X RTKs: 
HGF (hepatocyte growth factor) receptor family","Tec family","Type XII RTKs: TIE family of angiopoietin receptors","TESK subfamily","Type I receptor serine/threonine kinases","Type II receptor serine/
threonine kinases","Ack family","HH498 subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src family","MLK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor f
amily","Meta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Type I RTKs: ErbB (epidermal growth factor) receptor family
","Other PEK family kinases","GCN2 subfamily","Type XIII RTKs: Ephrin receptor family","Fer family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type II RTKs: Insulin receptor family
","LIMK subfamily","LZK subfamily","Type IX RTKs: MuSK","Type VII RTKs: Neurotrophin receptor/Trk family","Fak family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Transport of small molecules",Hemostasis,"Immune System","Neuronal System","Developmental Biology","Programmed Cell Death","Cell Cycle","Cell-Cell communicat
ion","Cellular responses to external stimuli",Autophagy,"Vesicle-mediated transport","Gene expression (Transcription)","DNA Repair","Extracellular matrix organization","Metabolism of proteins","Organe
lle biogenesis and maintenance","Metabolism of RNA","Circadian Clock","Infectious disease","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Metabolism of lipids","SLC-mediated transmembra
ne transport","Diseases of metabolism","Platelet homeostasis","Adaptive Immune System","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Nervous system development",Apopto
sis,Mitotic,"Signaling by Hippo","Innate Immune System","MAPK family signaling cascades","Cell junction organization","Diseases of signal transduction by growth factor receptors and second messengers"
,"Cellular responses to stress",Macroautophagy,"Signaling by Hedgehog","Cell Cycle Checkpoints","Membrane Trafficking","Signaling by NODAL","RNA Polymerase II Transcription","Signaling by TGFB family 
members","Miscellaneous transport and binding events","DNA Double-Strand Break Repair","Signaling by Rho GTPases","Non-integrin membrane-ECM interactions","Unfolded Protein Response (UPR)","Intracellu
lar signaling by second messengers","Signaling by Non-Receptor Tyrosine Kinases","Cilium Assembly","Cell surface interactions at the vascular wall","ECM proteoglycans","Metabolism of carbohydrates","D
eath Receptor Signalling","rRNA processing","Ion channel transport","Leishmania infection","Signaling by VEGF","GPCR ligand binding","Fatty acid metabolism","Transport of vitamins",nucleosides,"and re
lated molecules","Metabolic disorders of biological oxidation enzymes","Nitric oxide stimulates guanylate cyclase","Biosynthesis of specialized proresolving mediators (SPMs)","Class I MHC mediated ant
igen processing & presentation","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Interferon Signaling","Axon guidance","Apoptotic execution phase","Mitotic G2-G
2/M phases","Signaling by Interleukins","M Phase","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling","Cell-extracellular matrix interactions","Signaling by TGF-beta Receptor Complex in Cancer","Cel
lular Senescence","Fc epsilon receptor (FCERI) signaling","Selective autophagy","Hedgehog 'on' state","G2/M Checkpoints","TCR signaling","Clathrin-mediated endocytosis","Regulation of signaling by NOD
AL","Generic Transcription Pathway","Signaling by BMP","Phospholipid metabolism","Signaling by NTRKs","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","Homology Directed Repai
r","RHO GTPase Effectors","Oncogenic MAPK signaling","Signaling by WNT in cancer","Caspase activation via extrinsic apoptotic signalling pathway","GPCR downstream signalling","Response of EIF2AK1 (HRI
) to heme deficiency","Influenza Infection","Response of EIF2AK4 (GCN2) to amino acid deficiency","IRE1alpha activates chaperones","Signaling by SCF-KIT","Signaling by FGFR in disease","Signaling by I
nsulin receptor","PIP3 activates AKT signaling","HIV Infection","trans-Golgi Network Vesicle Budding","Signaling by KIT in disease","Signaling by PTK6","MAPK6/MAPK4 signaling","Anchoring of the basal 
body to the plasma membrane","Signaling by ERBB2","Signaling by FGFR","Signaling by MST1","Signaling by PDGFR in disease","Glycogen metabolism","FLT3 signaling in disease","DAG and IP3 signaling","Fcg
amma receptor (FCGR) dependent phagocytosis","p75 NTR receptor-mediated signalling","Sphingolipid metabolism","rRNA processing in the nucleus and cytosol","Stimuli-sensing channels","Neutrophil degran
ulation","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Transport of nucleosides and free purine and pyrimidine 
bases across the plasma membrane","Defective UGT1A1 causes hyperbilirubinemia","cGMP effects","Biosynthesis of DPA-derived SPMs","Antigen processing-Cross presentation","SARS-CoV-1 Infection","Parasit
e infection","Activation of NMDA receptors and postsynaptic events","Interferon alpha/beta signaling","Antiviral mechanism by IFN-stimulated genes","Semaphorin interactions","Apoptotic cleavage of cel
lular proteins","G2/M Transition",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Mitotic Metaphase and Anaphase","Toll Like Receptor 4 (TLR4) Cascade","RAF/MAP kinase cascade","Regulation of cyto
skeletal remodeling and cell spreading by IPP complex components","Loss of Function of SMAD2/3 in Cancer","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization",Mitophagy,"G2/M DNA d
amage checkpoint","Generation of second messenger molecules","Cargo recognition for clathrin-mediated endocytosis","Signaling by ROBO receptors","Transcriptional Regulation by TP53","Transcriptional r
egulation by RUNX1","PI Metabolism","Signaling by NTRK1 (TRKA)","APC/C-mediated degradation of cell cycle proteins","G1 Phase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (S
SA)","RHO GTPases activate CIT","Transcriptional Regulation by VENTX","Signaling by RAS mutants","Signaling by AMER1 mutants","Caspase activation via Dependence Receptors in the absence of ligand","G0
 and Early G1","G alpha (q) signalling events","NS1 Mediated Effects on Host Pathways","EPH-Ephrin signaling","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR3 in dis
ease","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","PTEN Regulation","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis","Negative regulation of the P
I3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Interleukin-2 family signaling","Drug resistance of KIT mutants","PTK6 promotes HIF1A stabilization","Inte
rleukin-1 family signaling","Downregulation of ERBB2 signaling","Signaling by FGFR4","RHO GTPases activate PAKs","Mitotic Prophase","Signaling by NTRK3 (TRKC)","Drug resistance of PDGFR mutants","Glyc
ogen breakdown (glycogenolysis)","Signaling by FLT3 ITD and TKD mutants","RHO GTPases activate PKNs","CaM pathway","Role of phospholipids in phagocytosis","Glutamate binding","activation of AMPA recep
tors and synaptic plasticity","p75NTR signals via NF-kB","G alpha (i) signalling events","Sphingolipid de novo biosynthesis","RET signaling","Major pathway of rRNA processing in the nucleolus and cyto
sol","PTK6 Down-Regulation","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","Nucleotide-like (purinergic) receptors","Biosynthesis of DPAn-3 S
PMs","Endosomal/Vacuolar pathway","Attachment and Entry","Leishmania phagocytosis","Post NMDA receptor activation events","Regulation of IFNA signaling","ISG15 antiviral mechanism","Sema4D in semaphor
in signaling","Centrosome maturation","Mitotic Anaphase","MyD88-independent TLR4 cascade","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Receptor Mediated Mitophagy","Chk1/Chk2(Cds1) mediated inac
tivation of Cyclin B:Cdk1 complex","Role of ABL in ROBO-SLIT signaling","Regulation of TP53 Activity","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the plasm
a membrane","Signalling to ERKs","Assembly and cell surface presentation of NMDA receptors","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events i
n G1","HDR through Homologous Recombination (HRR)","Signaling downstream of RAS mutants","Truncations of AMER1 destabilize the destruction complex","Gastrin-CREB signalling pathway via PKC and MAPK","
Inhibition of PKR","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","CRMPs in Sema3A signaling","FGFR1 mutant receptor activation","FGFR2 mutant receptor activation","Signaling b
y FGFR3 point mutants in cancer","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and 
disease pathogenesis","SARS-CoV-1 Genome Replication and Transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","Toll Like Receptor TLR6:TLR2 Casc
ade","Interleukin-15 signaling","Dasatinib-resistant KIT mutants","Signalling to ERK5","Interleukin-1 signaling","Negative regulation of FGFR4 signaling","Nuclear Envelope Breakdown","Activation of TR
KA receptors","Activated NTRK3 signals through PI3K","Ephrin signaling","Activation of RAC1","Imatinib-resistant PDGFR mutants","Synthesis of PIPs at the Golgi membrane","Interleukin receptor SHC sign
aling","STAT5 activation downstream of FLT3 ITD mutants","Cyclin A/B1/B2 associated events during G2/M transition","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KL
K2 and KLK3","Calmodulin induced events","Trafficking of AMPA receptors","p75NTR recruits signalling complexes","Visual phototransduction","RAS processing","Interleukin-2 signaling","Negative regulati
on of MAPK pathway","FCGR3A-mediated IL10 synthesis","Adenosine P1 receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","FCGR3A-mediated phagocytosis","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Sema4D mediated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","Sepa
ration of Sister Chromatids","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","Activation of RAC1 downstream of NMDARs","A
ctivation of AMPK downstream of NMDARs","APC/C:Cdc20 mediated degradation of mitotic proteins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","EGFR Transa
ctivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-term potentiation","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","FGFR3 mutant
 receptor activation","PI3K Cascade","Nef and signal transduction","Replication of the SARS-CoV-1 genome","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Nef-mediates 
down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Acetylation","Signalling to RAS","Spry regulation of FGF signaling","Activation 
of NIMA Kinases NEK9",NEK6,NEK7,"NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","PKA-mediated phosphorylation of CREB","Trafficking of GluR2-containing AMPA receptors
","The phototransduction cascade","Negative feedback regulation of MAPK pathway","RSK activation","Loss of Nlp from mitotic centrosomes","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","ARMS-me
diated activation","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase 
of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1","activated TAK1 mediates p38 
MAPK activation","Nef Mediated CD4 Down-regulation","Frs2-mediated activation","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","PKA activation
",Inactivation,"recovery and regulation of the phototransduction cascade","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","ERK/MAPK targ
ets","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation","ERKs are inactivated"}

> <broad_targets>
{SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{Fostamatinib,901119-35-5,901119355,"Fostamatinib (R788)",R788,Tavalisse,UNII-SQ8A3S5101,UNIISQ8A3S5101,Fostamatinib(R788),"R-788 Free acid","R788 Free acid","R 788","R788 FREE ACID","R-935788 Free ac
id","R935788 Free acid",R-788,"R935788 FREE ACID",SQ8A3S5101,R7935788,Fostamatinib/R788,"R788 compound",Fostama,T6115,S2625}

> <pdid>
PD010914

> <targets>
{Syk,FLT3}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11671467}

$$$$
CCI_2022
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0  1  0  0  0
   -6.4870   -5.2605    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 C   0  0
   -7.7817   -7.5157    0.0000 C   0  0
   -9.0795   -8.2678    0.0000 C   0  0
  -10.3797   -7.5199    0.0000 N   0  0
  -10.3822   -6.0199    0.0000 C   0  0
  -11.6824   -5.2720    0.0000 N   0  0
   -9.0843   -5.2678    0.0000 N   0  0
   -9.0771   -9.7686    0.0000 C   0  0
   -7.7780  -10.5186    0.0000 C   0  0
   -7.7780  -12.0186    0.0000 C   0  0
   -9.0770  -12.7687    0.0000 C   0  0
   -9.0800  -14.2695    0.0000 C   0  0
  -10.3808  -15.0181    0.0000 C   0  0  2  0  0  0
  -11.6786  -14.2659    0.0000 N   0  0
  -10.3839  -16.5189    0.0000 C   0  0
  -11.6840  -17.2671    0.0000 O   0  0
   -9.0861  -17.2712    0.0000 O   0  0
  -10.3761  -12.0187    0.0000 C   0  0
  -10.3761  -10.5187    0.0000 C   0  0
   -7.7953   -3.0163    0.0000 C   0  0
   -9.0908   -3.7725    0.0000 F   0  0
   -9.0980   -2.2727    0.0000 F   0  0
   -7.8029   -1.5163    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 17  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
 31 33  1  0
 27 34  1  0
 34 35  2  0
 35 24  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
CCI_2022

> <id>
30519

> <plate>
HYCPK24633

> <well>
J12

> <supplier_cmpd_name>
LX-1031

> <ctcr_id>
13982

> <supplier_cmpd_id>
HY-13041

> <smiles>
COc1cccc(c1)c2ccc(cc2)[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@H](N)C(=O)O)cc4)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13041,LX-1031,LX-1031}

> <pdid>
PD012788

> <targets>
{Tryptophan Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   10.2937   -1.6696    0.0000 Cl  0  0
    7.7795   -7.5156    0.0000 C   0  0
    7.7840   -6.0157    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1863   -6.0093    0.0000 C   0  0
    5.1835   -7.5093    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.7042    2.8783    0.0000 C   0  0
   -0.0458    4.1773    0.0000 C   0  0
   -1.5458    4.1773    0.0000 N   0  0
   -2.2958    2.8783    0.0000 C   0  0
   -1.5458    1.5792    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 15  1  0
 30 24  1  0
M  END
> <name>
CCI_2022

> <id>
30520

> <plate>
HYCPK24637

> <well>
C13

> <supplier_cmpd_name>
ADL-5859

> <ctcr_id>
5739

> <supplier_cmpd_id>
HY-13044

> <smiles>
Cl.CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24

> <pd_targets>
{OPRD1,MRGPRX2,OPRK1,OPRM1,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Potassium channels","Short peptide receptor (family A GPCR)","V
oltage-gated potassium channel","Opioid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Opioid receptors","Orphan and other 7TM receptors","Potassium channels","Class A Orphans","Voltage-gated potassium
 channels"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Muscle contraction","Signaling by GPCR","RNA Polymerase II Transcription","Cardiac conduction","GPCR ligand binding","Generic Transcription Pa
thway","GPCR downstream signalling","Phase 3 - rapid repolarisation","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Peptide ligand-bindin
g receptors","MECP2 regulates neuronal receptors and channels","Opioid Signalling","G-protein activation"}

> <broad_targets>
{OPRD1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{850173-95-4,850173954,"ADL5859 HCl",ADL-5859,ADL5859,"ADL5859 Hydrochloride","850173-95-4 (ADL 5859 HCl)","850173954 (ADL 5859 HCl)","ADL 5859",C24H29ClN2O3,"ADL-5859 Hydrochloride","Adl-5859 HCl","A
dl5859 HCl",cc-30,cc30,MLS006010290,DTXSID20677374,EX-A433,EXA433,QCR-190,QCR190,AOB87750,BCP01728,ADL-5859/ADL5859,ADL5859/ADL5859,ABP0,T6175,S1139}

> <pdid>
PD050133

> <targets>
{Opioid Receptor}

> <classes>
{Others,Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{46931003}

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 O   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.5920    9.7216    0.0000 N   0  0
    3.0832    9.8835    0.0000 C   0  0
    3.8287   11.1851    0.0000 C   0  0
    3.6981    8.5153    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 C   0  0
   -1.8609   -9.7860    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
    7.6990    2.5749    0.0000 O   0  0
    7.6990    1.0749    0.0000 C   0  0
    6.3997    0.3253    0.0000 O   0  0
    8.9990    0.3249    0.0000 C   0  0
   10.2990    1.0749    0.0000 C   0  0
   10.3004    2.5757    0.0000 C   0  0
   11.5997    3.3253    0.0000 O   0  0
    9.0019    3.3265    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 17  8  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
M  END
> <name>
CCI_2022

> <id>
30521

> <plate>
HYCPK24638

> <well>
L22

> <supplier_cmpd_name>
Cediranib (maleate)

> <ctcr_id>
14887

> <supplier_cmpd_id>
HY-13049

> <smiles>
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCCC5.OC(=O)\C=C/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AZD-2171 maleate",HY-13049,"Cediranib (maleate)","Cediranib (maleate)"}

> <pdid>

> <targets>
{VEGFR,Autophagy,PDGFR}

> <classes>
{Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8757    9.7579    0.0000 Br  0  0
   -5.1824    7.5124    0.0000 C   0  0
   -6.4812    8.2646    0.0000 O   0  0
   -7.7824    7.5168    0.0000 C   0  0
   -9.0815    8.2668    0.0000 C   0  0
  -10.3806    7.5167    0.0000 C   0  0
  -11.6796    8.2667    0.0000 Cl  0  0
  -10.3806    6.0167    0.0000 C   0  0
   -9.0815    5.2667    0.0000 C   0  0
   -7.7825    6.0168    0.0000 C   0  0
   -9.0815    3.7659    0.0000 C   0  0
   -9.0815    2.2659    0.0000 N   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -6.4893    5.2669    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
 27 28  3  0
 18 29  2  0
 29 13  1  0
 29 30  1  0
  8 31  1  0
 31 32  1  0
 31 33  2  0
 33  5  1  0
M  END
> <name>
CCI_2022

> <id>
30522

> <plate>
HYCPK24635

> <well>
H6

> <supplier_cmpd_name>
Ro-0335

> <ctcr_id>
14350

> <supplier_cmpd_id>
HY-13053

> <smiles>
NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13053,Ro-0335,Ro-0335}

> <pdid>
PD157340

> <targets>
{Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 O   0  0
   -5.2089    5.9957    0.0000 C   0  0  2  0  0  0
   -5.2144    7.4965    0.0000 C   0  0
   -3.9166    8.2487    0.0000 C   0  0
   -3.9190    9.7487    0.0000 C   0  0
   -5.2193   10.4966    0.0000 C   0  0
   -5.2217   11.9966    0.0000 Cl  0  0
   -6.5171    9.7445    0.0000 C   0  0
   -6.5146    8.2445    0.0000 C   0  0
   -7.8131    7.4920    0.0000 N   0  0
   -7.9510    6.0112    0.0000 C   0  0
   -9.4182    5.6993    0.0000 C   0  0
  -10.1682    6.9983    0.0000 C   0  0
  -11.6600    7.1550    0.0000 C   0  0
   -9.1646    8.1130    0.0000 N   0  0
   -6.5077    5.2436    0.0000 C   0  0
   -7.3747    5.7419    0.0000 F   0  0
   -7.8055    4.4913    0.0000 F   0  0
   -6.5053    3.7436    0.0000 F   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 27  1  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 17 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 15  1  0
M  END
> <name>
CCI_2022

> <id>
30523

> <plate>
HYCPK24633

> <well>
L4

> <supplier_cmpd_name>
Telotristat ethyl

> <ctcr_id>
14009

> <supplier_cmpd_id>
HY-13055A

> <smiles>
CCOC(=O)[C@@H](N)Cc1ccc(cc1)c2cc(O[C@H](c3ccc(Cl)cc3n4ccc(C)n4)C(F)(F)F)nc(N)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LX1032,LX1606,HY-13055A,"Telotristat ethyl","Telotristat ethyl"}

> <pdid>
PD056960

> <targets>
{Tryptophan Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0  1  0  0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 N   0  0
   -0.0080   -7.5003    0.0000 C   0  0
    1.2911   -8.2504    0.0000 N   0  0
   -0.0079   -6.0003    0.0000 N   0  0
   -3.9057   -8.2506    0.0000 C   0  0
   -5.2061   -7.5027    0.0000 C   0  0
   -6.5039   -8.2548    0.0000 C   0  0
   -6.5016   -9.7548    0.0000 C   0  0
   -7.7986  -10.5099    0.0000 C   0  0
   -7.7941  -12.0107    0.0000 C   0  0  2  0  0  0
   -6.4926  -12.7564    0.0000 N   0  0
   -9.0911  -12.7658    0.0000 C   0  0
   -9.0866  -14.2658    0.0000 O   0  0
  -10.3926  -12.0201    0.0000 O   0  0
   -5.2014  -10.5027    0.0000 C   0  0
   -3.9035   -9.7507    0.0000 C   0  0
    1.2938   -3.7562    0.0000 C   0  0
    1.2891   -5.2562    0.0000 F   0  0
    2.5904   -4.5105    0.0000 F   0  0
    2.1616   -3.2592    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 30 32  1  0
 26 33  1  0
 33 34  2  0
 34 23  1  0
 14 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
30524

> <plate>
HYCPK24633

> <well>
B12

> <supplier_cmpd_name>
Telotristat

> <ctcr_id>
13901

> <supplier_cmpd_id>
HY-13055B

> <smiles>
Cc1ccn(n1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@H](N)C(=O)O)cc4)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LP-778902,HY-13055B,Telotristat,Telotristat}

> <pdid>
PD056988

> <targets>
{Tryptophan Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.5205    6.1100    0.0000 C   0  0
    2.0570    7.5366    0.0000 C   0  0
    2.9386    8.7502    0.0000 Br  0  0
    0.5570    7.5366    0.0000 C   0  0
    0.0934    6.1100    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.0602   -6.1110    0.0000 C   0  0
   -8.5286   -6.4213    0.0000 C   0  0
   -8.9950   -7.8478    0.0000 C   0  0
  -10.4634   -8.1580    0.0000 C   0  0
  -10.9299   -9.5845    0.0000 O   0  0
  -12.3983   -9.8947    0.0000 C   0  0  2  0  0  0
  -13.3984   -8.7767    0.0000 O   0  0
  -14.8667   -9.0838    0.0000 C   0  0  2  0  0  0
  -15.8650   -7.9631    0.0000 C   0  0
  -15.3948   -6.5387    0.0000 O   0  0
  -15.3348  -10.5089    0.0000 C   0  0  1  0  0  0
  -16.8031  -10.8159    0.0000 O   0  0
  -14.3348  -11.6268    0.0000 C   0  0  2  0  0  0
  -14.8030  -13.0519    0.0000 O   0  0
  -12.8666  -11.3198    0.0000 C   0  0  1  0  0  0
  -11.8666  -12.4378    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12  7  1  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 26  1  0
 35 36  1  6
 16 37  1  0
 37 13  1  0
 37 38  2  0
 38  2  1  0
M  END
> <name>
CCI_2022

> <id>
30525

> <plate>
HYCPK24642

> <well>
C9

> <supplier_cmpd_name>
O6BTG-octylglucoside

> <ctcr_id>
15382

> <supplier_cmpd_id>
HY-13057

> <smiles>
Nc1nc(OCc2cc(Br)cs2)c3ncn(CCCCCCCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glucose-conjugated MGMT inhibitor",HY-13057,O6BTG-octylglucoside,O6BTG-octylglucoside}

> <pdid>
PD101747

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0  2  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0098    0.0000 C   0  0
   -3.9700   -3.8674    0.0000 O   0  0
   -4.4309   -5.2948    0.0000 N   0  0
   -5.9309   -5.2977    0.0000 C   0  0
   -6.3971   -3.8719    0.0000 N   0  0
   -6.8107   -6.5134    0.0000 C   0  0
   -6.3036   -7.9199    0.0000 C   0  0
   -7.2720   -9.0654    0.0000 C   0  0
   -8.7482   -8.7996    0.0000 C   0  0
   -9.7166   -9.9452    0.0000 F   0  0
   -9.2561   -7.3882    0.0000 C   0  0
   -8.2878   -6.2426    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
CCI_2022

> <id>
30526

> <plate>
HYCPK24637

> <well>
O21

> <supplier_cmpd_name>
(R)-ADX-47273

> <ctcr_id>
16051

> <supplier_cmpd_id>
HY-13058B

> <smiles>
Fc1ccc(cc1)C(=O)N2CCC[C@H](C2)c3onc(n3)c4ccc(F)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13058B,(R)-ADX-47273,(R)-ADX-47273}

> <pdid>
PD010885

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

105114  0  0  1  0            999 V2000
    5.8546  -17.2456    0.0000 C   0  0
    7.2784  -17.7176    0.0000 C   0  0  2  0  0  0
    8.3993  -16.7197    0.0000 N   0  0
    8.0965  -15.2497    0.0000 C   0  0
    6.6727  -14.7777    0.0000 O   0  0
    9.2155  -14.2535    0.0000 C   0  0  2  0  0  0
   10.6827  -14.5653    0.0000 C   0  0
   11.4327  -13.2663    0.0000 C   0  0  1  0  0  0
   12.9245  -13.1095    0.0000 O   0  0
   10.4290  -12.1516    0.0000 C   0  0
    9.0776  -12.7726    0.0000 N   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0  1  0  0  0
    6.4833   -9.7656    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  2  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 S   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -5.2060    2.9940    0.0000 N   0  0
   -6.5082    3.7403    0.0000 C   0  0
   -7.8034    2.9836    0.0000 C   0  0
   -9.1063    3.7268    0.0000 C   0  0
   -9.1141    5.2268    0.0000 C   0  0
   -7.8190    5.9835    0.0000 C   0  0
   -6.5160    5.2403    0.0000 C   0  0
   -5.2202    5.9975    0.0000 S   0  0
   -3.9175    5.2539    0.0000 O   0  0
   -5.2126    4.4975    0.0000 O   0  0
   -5.2271    7.4983    0.0000 C   0  0
   -3.9321    8.2551    0.0000 F   0  0
   -6.5299    8.2419    0.0000 F   0  0
   -5.2348    8.9983    0.0000 F   0  0
  -10.4177    5.9704    0.0000 S   0  0
  -10.4250    7.4704    0.0000 O   0  0
  -11.7203    6.7143    0.0000 O   0  0
  -11.7140    5.2141    0.0000 N   0  0
  -13.0177    5.9578    0.0000 C   0  0
  -13.0250    7.4577    0.0000 O   0  0
  -14.3140    5.2014    0.0000 C   0  0
  -15.6180    5.9428    0.0000 C   0  0
  -16.9121    5.1842    0.0000 C   0  0
  -16.9022    3.6842    0.0000 C   0  0
  -15.5982    2.9428    0.0000 C   0  0
  -14.3042    3.7014    0.0000 C   0  0
  -18.1969    2.9253    0.0000 N   0  0
  -19.5021    3.6646    0.0000 C   0  0
  -20.7950    2.9040    0.0000 C   0  0
  -20.7827    1.4040    0.0000 N   0  0
  -22.0747    0.6403    0.0000 C   0  0
  -22.0603   -0.8604    0.0000 C   0  0
  -23.3505   -1.6256    0.0000 C   0  0
  -23.3330   -3.1255    0.0000 C   0  0
  -22.0253   -3.8603    0.0000 C   0  0
  -20.7351   -3.0952    0.0000 C   0  0
  -20.7530   -4.5951    0.0000 C   0  0
  -19.4632   -2.3001    0.0000 C   0  0
  -20.7526   -1.5953    0.0000 C   0  0
  -24.6588   -0.8905    0.0000 C   0  0
  -24.6788    0.6095    0.0000 C   0  0
  -25.9877    1.3422    0.0000 C   0  0
  -27.2766    0.5751    0.0000 C   0  0
  -28.5855    1.3078    0.0000 Cl  0  0
  -27.2568   -0.9248    0.0000 C   0  0
  -25.9479   -1.6575    0.0000 C   0  0
  -19.4776    0.6647    0.0000 C   0  0
  -18.1847    1.4253    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.0811   -9.7679    0.0000 C   0  0
    9.0815   -8.2679    0.0000 C   0  0
   10.3802   -9.0181    0.0000 C   0  0
   10.3801  -10.5179    0.0000 C   0  0
    7.5812  -19.1875    0.0000 C   0  0
    9.0042  -19.6621    0.0000 C   0  0
    9.3049  -21.1316    0.0000 C   0  0
    8.1825  -22.1268    0.0000 C   0  0
    6.7595  -21.6524    0.0000 C   0  0
    6.4589  -20.1828    0.0000 C   0  0
    8.4833  -23.5971    0.0000 C   0  0
    7.4650  -24.6811    0.0000 S   0  0
    8.2030  -25.9870    0.0000 C   0  0
    9.6730  -25.6887    0.0000 N   0  0
    9.8436  -24.1984    0.0000 C   0  0
   11.1451  -23.4527    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 31 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 44 54  1  0
 54 55  2  0
 54 56  2  0
 54 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 60  1  0
 63 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  3
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  1  0
 75 78  1  0
 78 71  1  0
 72 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 82 84  1  0
 84 85  2  0
 85 79  1  0
 69 86  1  0
 86 87  1  0
 87 66  1  0
 28 88  1  0
 88 89  1  0
 89 25  1  0
 14 90  1  0
 90 91  1  0
 90 92  1  0
 90 93  1  0
  2 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99 94  1  0
 97100  1  0
100101  1  0
101102  1  0
102103  2  0
103104  1  0
104100  2  0
104105  1  0
M  END
> <name>
CCI_2022

> <id>
30527

> <plate>
HYCPK24646

> <well>
F6

> <supplier_cmpd_name>
DT2216

> <ctcr_id>
15916

> <supplier_cmpd_id>
HY-130604

> <smiles>
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc4ccc(cc4S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c5ccc(cc5)N6CCN(CC7=C(CCC(C)(C)C7)c8ccc(Cl)cc8)CC6)CC2)C(C)(C)C)c9ccc(c
c9)c%10scnc%10C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130604,DT2216,DT2216}

> <pdid>
PD133836

> <targets>
{Apoptosis,PROTAC}

> <classes>
{Apoptosis,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 63 69  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0  1  0  0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0  2  0  0  0
    1.2880  -12.7607    0.0000 N   0  0
    2.5893  -12.0129    0.0000 C   0  0
    2.5919  -10.5129    0.0000 O   0  0
    3.8880  -12.7651    0.0000 O   0  0
    5.1893  -12.0174    0.0000 C   0  0
    6.4880  -12.7696    0.0000 C   0  0
    7.7897  -12.0241    0.0000 C   0  0
    9.0861  -12.7786    0.0000 C   0  0
    9.0810  -14.2785    0.0000 C   0  0
   10.3797  -15.0307    0.0000 O   0  0
   11.6810  -14.2829    0.0000 C   0  0  2  0  0  0
   11.6810  -12.7829    0.0000 O   0  0
   12.9800  -12.0328    0.0000 C   0  0  2  0  0  0
   12.9769  -10.5320    0.0000 C   0  0
   11.6768   -9.7839    0.0000 O   0  0
   14.2791  -12.7828    0.0000 C   0  0  2  0  0  0
   15.5781  -12.0328    0.0000 O   0  0
   14.2791  -14.2828    0.0000 C   0  0  2  0  0  0
   15.5782  -15.0328    0.0000 O   0  0
   12.9801  -15.0328    0.0000 C   0  0  1  0  0  0
   12.9802  -16.5328    0.0000 O   0  0
    7.7794  -15.0241    0.0000 C   0  0
    6.4829  -14.2696    0.0000 C   0  0
    7.7712  -16.5249    0.0000 N   0  3
    6.4685  -17.2686    0.0000 O   0  0
    9.0663  -17.2816    0.0000 O   0  5
   -1.3123  -12.7540    0.0000 C   0  0  2  0  0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0  2  0  0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -3.8609   -9.7306    0.0000 O   0  0
   -6.4587   -9.7299    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  6
 36 37  1  0
 35 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 33  1  0
 42 43  1  1
 31 44  1  0
 44 45  2  0
 45 28  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 22 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  6
 51 53  1  0
 53 20  1  0
 18 54  1  0
 54 13  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 10  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60  3  1  0
 60  7  2  0
 15 61  1  0
 61 62  2  0
 61 63  1  0
M  CHG  2  46   1  48  -1
M  END
> <name>
CCI_2022

> <id>
30528

> <plate>
HYCPK24642

> <well>
D12

> <supplier_cmpd_name>
Daun02

> <ctcr_id>
15385

> <supplier_cmpd_id>
HY-13061

> <smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)OCc6ccc(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)c(c6)[N+](=O)[O-])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13061,Daun02,Daun02}

> <pdid>
PD012782

> <targets>
{ADC Cytotoxin,Topoisomerase}

> <classes>
{Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 S   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   11.9997    0.0000 Cl  0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
30529

> <plate>
HYCPK24635

> <well>
J8

> <supplier_cmpd_name>
MAC-545496

> <ctcr_id>
14383

> <supplier_cmpd_id>
HY-130613

> <smiles>
[O-][N+](=O)c1cc(ccc1N2CCCCC2)C(=O)NC(=S)Nc3ccc(Cl)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130613,MAC-545496,MAC-545496}

> <pdid>
PD132022

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0  1  0  0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0  2  0  0  0
    1.2858  -12.7630    0.0000 N   0  3
   -1.3123  -12.7540    0.0000 C   0  0  2  0  0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0  2  0  0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 C   0  0
   -3.8609   -9.7306    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  1  0
 37 39  2  0
M  CHG  2   1  -1  24   1
M  END
> <name>
CCI_2022

> <id>
30530

> <plate>
HYCPK24642

> <well>
D16

> <supplier_cmpd_name>
Daunorubicin (hydrochloride)

> <ctcr_id>
4026

> <supplier_cmpd_id>
HY-13062

> <smiles>
[Cl-].COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL14973357,AKOS015896281,23541-50-6,23541506,"DAUNORUBICIN HYDROCHLORIDE","DAUNORUBICIN HCL","Daunomycin hydrochloride","Daunomycin HCL","RP 13057 hydrochloride","Daunorubicin (Hydrochloride)",U
NII-UD984I04LZ,UNIIUD984I04LZ,Daunoblastin,Ondena,Prestw-487,"Daunorubicin hydrochloride"}

> <pdid>

> <targets>
{ADC Cytotoxin,Antibiotic,Apoptosis,Autophagy,Bacterial,DNA/RNA Synthesis,Topoisomerase}

> <classes>
{Antibody-drug Conjugate/ADC Related,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{657197,62770,11342025}

$$$$
CCI_2022
  SciTegic11012413012D

 39 40  0  0  1  0            999 V2000
   21.0830    0.3750    0.0000 0.5 0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
   18.5855    0.5264    0.0000 O   0  0
   17.2864    1.2763    0.0000 C   0  0
   16.9033   -0.1740    0.0000 C   0  0
   15.4977    0.2352    0.0000 N   0  0
   15.8362    1.6594    0.0000 C   0  0
   14.1990   -0.5171    0.0000 C   0  0
   14.2016   -2.0171    0.0000 O   0  0
   12.8977    0.2306    0.0000 C   0  0
   12.8977    1.7307    0.0000 C   0  0
   11.5987    2.4806    0.0000 C   0  0
   10.2996    1.7306    0.0000 C   0  0
    9.0006    2.4806    0.0000 F   0  0
   10.2996    0.2306    0.0000 C   0  0
    9.0006   -0.5194    0.0000 F   0  0
   11.5987   -0.5194    0.0000 C   0  0
   11.6018   -2.0202    0.0000 N   0  0
   10.3041   -2.7741    0.0000 C   0  0
    9.0044   -2.0250    0.0000 C   0  0
    7.7059   -2.7758    0.0000 C   0  0
    7.7069   -4.2758    0.0000 C   0  0
    6.4083   -5.0267    0.0000 I   0  0
    9.0064   -5.0250    0.0000 C   0  0
   10.3049   -4.2741    0.0000 C   0  0
   11.6045   -5.0233    0.0000 F   0  0
   17.2764    2.7737    0.0000 C   0  0  2  0  0  0
   15.9723    3.5150    0.0000 C   0  0
   15.9622    5.0150    0.0000 C   0  0
   17.2562    5.7737    0.0000 C   0  0
   18.5602    5.0324    0.0000 C   0  0
   18.5703    3.5324    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 11  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 17  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 34 11  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
A    1
0.5
M  END
> <name>
CCI_2022

> <id>
30531

> <plate>
HYCPK24644

> <well>
F7

> <supplier_cmpd_name>
Cobimetinib (hemifumarate)

> <ctcr_id>
15667

> <supplier_cmpd_id>
HY-13064A

> <smiles>
['0.5'].OC(=O)\C=C\C(=O)O.OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GDC-0973 (hemifumarate)","XL-518 (hemifumarate)",HY-13064A,"Cobimetinib (hemifumarate)","Cobimetinib (hemifumarate)"}

> <pdid>

> <targets>
{Apoptosis,MEK}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.5000    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  2  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 17  1  0
 29 30  1  6
 21 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
CCI_2022

> <id>
30532

> <plate>
HYCPK24641

> <well>
D22

> <supplier_cmpd_name>
Tripterin

> <ctcr_id>
2540

> <supplier_cmpd_id>
HY-13067

> <smiles>
CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{celastrol,Tripterin,34157-83-0,34157830,Tripterine,C29H38O4,UNII-L8GG98663L,UNIIL8GG98663L,NSC70931,CHEBI:63959,"34157-83-0 (castrol)","34157830 (castrol)",L8GG98663L,"Celastrol, Celastrus scandens",
MFCD03424073,SR-05000002679,SR05000002679,MLS002701906,"NSC 70931",3-Hydroxy-24-nor-2-oxo-1(10),3Hydroxy24nor2oxo1(10),3,5,7-fri,7fri,T3028,201664,Celastrol,CELASTROL}

> <pdid>
PD002171

> <targets>
{Apoptosis,Autophagy,Mitophagy,Proteasome}

> <classes>
{antiinflamatory,antineoplastic,NO synthesis inhibitor,chaperone stimulant,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{122724}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.9379   -7.7614    0.0000 O   0  0
    2.9671   -8.8527    0.0000 C   0  0
    2.5361  -10.2895    0.0000 O   0  0
    4.4274   -8.5064    0.0000 C   0  0
    4.8578   -7.0713    0.0000 N   0  0
    6.2725   -6.5725    0.0000 N   0  0
    6.2352   -5.0730    0.0000 N   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.9463   -5.8801    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1852   -3.0091    0.0000 F   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
30533

> <plate>
HYCPK24633

> <well>
B16

> <supplier_cmpd_name>
MK-8245

> <ctcr_id>
5072

> <supplier_cmpd_id>
HY-13070

> <smiles>
OC(=O)Cn1nnc(n1)c2onc(c2)N3CCC(CC3)Oc4cc(F)ccc4Br

> <pd_targets>
{SCD1,SCD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{SCD}

> <broad_moa>
{"stearoyl-CoA desaturase inhibitor"}

> <synonyms>
{K824,MK-8245,MK8245,1030612-90-8,1030612908,"MK 8245",UNII-537E7QE8LX,UNII537E7QE8LX,537E7QE8LX,CHEMBL1938870,C17H16BrFN6O4,cc-136,cc136,MLS006011144,SCHEMBL472978,DTXSID80145625,HMS3654I12,AMY23640,
BCP02516,EX-A2267,EXA2267,ABP000840,BDBM50362592,MFCD20039622,s1158,ZINC43195878,AKOS02675058,T2650,S1158}

> <pdid>
PD012781

> <targets>
{Dehydrogenase,Stearoyl-CoA Desaturase (SCD)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24988881}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    2.5943    6.0071    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0  2  0  0  0
    7.7905    3.0072    0.0000 O   0  0
    5.1925    3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 17 12  1  0
 17 18  1  6
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 21  1  0
M  END
> <name>
CCI_2022

> <id>
30534

> <plate>
HYCPK24641

> <well>
M21

> <supplier_cmpd_name>
Isotachysterol 3

> <ctcr_id>
15339

> <supplier_cmpd_id>
HY-130704

> <smiles>
CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[C@]12C)\C=C\C3=C(C)CC[C@H](O)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130704,"Isotachysterol 3","Isotachysterol 3"}

> <pdid>
PD157350

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   -0.5439    7.2565    0.0000 C   0  0
   -1.7391    6.3501    0.0000 N   0  0
   -3.1217    6.9320    0.0000 C   0  0
   -4.3169    6.0257    0.0000 C   0  0
   -4.1296    4.5373    0.0000 N   0  0
   -2.7470    3.9555    0.0000 C   0  0
   -1.5518    4.8619    0.0000 C   0  0
   -5.3240    3.6286    0.0000 C   0  0
   -6.7074    4.2083    0.0000 C   0  0
   -7.9012    3.3000    0.0000 C   0  0
   -7.7116    1.8120    0.0000 C   0  0
   -8.9041    0.9009    0.0000 N   0  0
   -8.7122   -0.5877    0.0000 C   0  0
   -9.9029   -1.5001    0.0000 N   0  0
   -9.7080   -2.9873    0.0000 C   0  0
   -8.3225   -3.5622    0.0000 C   0  0
   -8.1277   -5.0495    0.0000 F   0  0
   -7.1319   -2.6499    0.0000 C   0  0
   -5.7445   -3.2223    0.0000 N   0  0
   -4.5628   -2.3141    0.0000 C   0  0  2  0  0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -3.2310    0.3930    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  1  0  0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0  2  0  0  0
   -4.7850    0.0765    0.0000 C   0  0
   -4.4070    1.0023    0.0000 O   0  0
   -6.2713   -0.1263    0.0000 N   0  0
   -7.3268   -1.1626    0.0000 N   0  0
   -6.3280    1.2324    0.0000 C   0  0
   -5.1343    2.1407    0.0000 C   0  0
   -4.2120    1.7542    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  6
 23 22  1  1
 23 24  1  0
 24 25  2  3
 25 21  1  0
 23 26  1  0
 26 20  1  0
 26 27  1  1
 27 28  2  0
 27 29  1  0
 18 30  2  0
 30 13  1  0
 11 31  1  0
 31 32  2  0
 32  8  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30535

> <plate>
HYCPK24645

> <well>
K20

> <supplier_cmpd_name>
Cenisertib

> <ctcr_id>
15823

> <supplier_cmpd_id>
HY-13072

> <smiles>
CN1CCN(CC1)c2ccc(Nc3ncc(F)c(N[C@@H]4[C@@H]5C[C@@H](C=C5)[C@@H]4C(=O)N)n3)cc2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS-703569,R-763,HY-13072,Cenisertib,Cenisertib}

> <pdid>
PD077659

> <targets>
{Akt,Aurora Kinase,Bcr-Abl,FLT3,STAT}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 C   0  0
    6.4430   -1.8405    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 O   0  0
    6.2966   -4.8284    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.5642   -5.0103    0.0000 C   0  0
   -5.3141   -3.7112    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 15 22  2  0
 22 11  1  0
M  END
> <name>
CCI_2022

> <id>
30536

> <plate>
HYCPK24643

> <well>
F14

> <supplier_cmpd_name>
GSK-3² inhibitor 2

> <ctcr_id>
15529

> <supplier_cmpd_id>
HY-130795

> <smiles>
COc1nc(sc1C(=O)N)c2ccnc(NC(=O)C3CC3)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130795,"GSK-3² inhibitor 2","GSK-3² inhibitor 2"}

> <pdid>
PD076517

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

102109  0  0  1  0            999 V2000
    6.9056    4.5744    0.0000 C   0  0
    6.6527    6.0529    0.0000 O   0  0
    5.2453    6.5743    0.0000 C   0  0  2  0  0  0
    4.0927    5.6144    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0  2  0  0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0  1  0  0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0  2  0  0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0  2  0  0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0  1  0  0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0  1  0  0  0
    4.0182   -3.2790    0.0000 O   0  0
    3.1659   -2.0447    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0  2  0  0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0  2  0  0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0  2  0  0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0  2  0  0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0  1  0  0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0  1  0  0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0  1  0  0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1613   -1.3445    0.0000 O   0  0
   -3.7708   -0.7819    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    3.5827    8.5707    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0  1  0  0  0
    6.1416    9.0153    0.0000 O   0  0
    5.8843   10.4939    0.0000 C   0  0
    7.0356   11.4568    0.0000 C   0  0
    6.7783   12.9354    0.0000 O   0  0
    7.9296   13.8982    0.0000 C   0  0
    7.6723   15.3768    0.0000 C   0  0
    8.7183   16.4341    0.0000 C   0  0
    8.0144   17.7587    0.0000 N   0  0
    8.6686   19.1065    0.0000 C   0  0
    7.8278   20.3497    0.0000 C   0  0
    8.4832   21.6999    0.0000 O   0  0
    7.6425   22.9431    0.0000 C   0  0
    8.2979   24.2932    0.0000 C   0  0
    7.4571   25.5365    0.0000 O   0  0
    8.1125   26.8866    0.0000 C   0  0
    7.2717   28.1298    0.0000 C   0  0
    7.9271   29.4800    0.0000 N   0  0
    7.0863   30.7232    0.0000 C   0  0
    5.5902   30.6137    0.0000 C   0  0
    4.7474   31.8545    0.0000 C   0  0
    5.4005   33.2049    0.0000 C   0  0
    6.8965   33.3144    0.0000 C   0  0
    7.8155   34.4989    0.0000 C   0  0
    7.3972   35.9394    0.0000 O   0  0
    9.2267   33.9905    0.0000 N   0  0
   10.4681   34.8338    0.0000 C   0  0
   11.7646   34.0759    0.0000 C   0  0
   13.0653   34.8230    0.0000 C   0  0
   13.0686   36.3230    0.0000 C   0  0
   14.3693   37.0701    0.0000 O   0  0
   11.7713   37.0759    0.0000 N   0  0
   10.4705   36.3288    0.0000 C   0  0
    9.1730   37.0813    0.0000 O   0  0
    9.1792   32.4913    0.0000 C   0  0
   10.3641   31.5715    0.0000 O   0  0
    7.7394   32.0736    0.0000 C   0  0
    6.5371   17.4985    0.0000 N   0  0
    6.3280   16.0132    0.0000 N   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 39  1  0
 44 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 56 55  1  1
 56 51  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59  9  1  0
 37 60  1  6
 60 61  1  0
  5 62  1  0
 62 63  1  0
 63 64  1  0
 64  3  1  0
 64 65  1  1
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
 95 96  1  0
 96 90  1  0
 96 97  2  0
 89 98  1  0
 98 99  2  0
 98100  1  0
100 82  1  0
100 86  2  0
 72101  1  0
101102  2  0
102 70  1  0
M  END
> <name>
CCI_2022

> <id>
30537

> <plate>
HYCPK24646

> <well>
F22

> <supplier_cmpd_name>
FKBP12 PROTAC RC32

> <ctcr_id>
15913

> <supplier_cmpd_id>
HY-130835

> <smiles>
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OCCOCc5c
n(CCOCCOCCNc6cccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c67)nn5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RC32,HY-130835,"FKBP12 PROTAC RC32","FKBP12 PROTAC RC32"}

> <pdid>
PD141641

> <targets>
{FKBP,PROTAC}

> <classes>
{Apoptosis,Autophagy,Immunology/Inflammation,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    7.7931   -3.0140    0.0000 O   0  0
    6.4915   -3.7597    0.0000 C   0  0
    6.4870   -5.2597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -4.0312    5.2378    0.0000 O   0  0
   -5.4984    5.5497    0.0000 C   0  0
   -6.2484    4.2507    0.0000 C   0  0
   -5.2447    3.1359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 10  1  0
 25 21  1  0
M  END
> <name>
CCI_2022

> <id>
30538

> <plate>
HYCPK24646

> <well>
D8

> <supplier_cmpd_name>
EED226-COOH

> <ctcr_id>
15903

> <supplier_cmpd_id>
HY-130979

> <smiles>
OC(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130979,EED226-COOH,EED226-COOH}

> <pdid>
PD157358

> <targets>
{Ligand for Target Protein for PROTAC}

> <classes>
{PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.2779   -5.1521    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -6.7561   -0.5949    0.0000 N   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    2.1743   -3.8808    0.0000 C   0  0
    3.0913   -5.0679    0.0000 C   0  0
    2.5218   -6.4556    0.0000 C   0  0
    3.4369   -7.6452    0.0000 O   0  0
    2.8651   -9.0328    0.0000 C   0  0
    3.7779  -10.2231    0.0000 C   0  0
    3.2036  -11.6088    0.0000 C   0  0
    1.7164  -11.8043    0.0000 C   0  0
    0.8035  -10.6141    0.0000 C   0  0
    1.3778   -9.2284    0.0000 C   0  0
    1.0353   -6.6562    0.0000 C   0  0
    0.1183   -5.4691    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  9 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  1  0
 29 30  2  0
 30 18  1  0
M  END
> <name>
CCI_2022

> <id>
30539

> <plate>
HYCPK24646

> <well>
D10

> <supplier_cmpd_name>
N-piperidine Ibrutinib (hydrochloride)

> <ctcr_id>
15894

> <supplier_cmpd_id>
HY-130983

> <smiles>
Cl.Nc1ncnc2c1c(nn2C3CCNCC3)c4ccc(Oc5ccccc5)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130983,"N-piperidine Ibrutinib (hydrochloride)","N-piperidine Ibrutinib (hydrochloride)"}

> <pdid>
PD157360

> <targets>
{Btk,Ligand for Target Protein for PROTAC}

> <classes>
{PROTAC,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    4.3872   -2.7090    0.0000 C   0  0
    3.6522   -4.0166    0.0000 C   0  0
    4.4108   -5.3106    0.0000 C   0  0
    2.5879   -5.0735    0.0000 C   0  0  1  0  0  0
    2.5858   -6.5683    0.0000 N   0  0
    3.8840   -7.3213    0.0000 C   0  0
    5.1843   -6.5736    0.0000 O   0  0
    3.8819   -8.8222    0.0000 C   0  0
    5.0924   -9.6862    0.0000 C   0  0
    4.6240  -11.1111    0.0000 N   0  0
    3.1240  -11.1060    0.0000 N   0  0
    2.2367  -12.3132    0.0000 C   0  0
    0.7449  -12.1490    0.0000 C   0  0
   -0.1435  -13.3576    0.0000 O   0  0
    2.6654   -9.6778    0.0000 C   0  0
    1.5309   -4.0092    0.0000 C   0  0
    0.8052   -2.6964    0.0000 C   0  0
    0.7633   -5.2979    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15  8  2  0
  4 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19  2  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 29 21  1  0
M  END
> <name>
CCI_2022

> <id>
30540

> <plate>
HYCPK24646

> <well>
D12

> <supplier_cmpd_name>
Androgen receptor antagonist 1

> <ctcr_id>
15896

> <supplier_cmpd_id>
HY-130992

> <smiles>
CC1(C)[C@@H](NC(=O)c2cnn(CCO)c2)C(C)(C)[C@@H]1Oc3ccc(C#N)c(Cl)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130992,"Androgen receptor antagonist 1","Androgen receptor antagonist 1"}

> <pdid>
PD157361

> <targets>
{Androgen Receptor,Ligand for Target Protein for PROTAC}

> <classes>
{Others,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    9.9180   -7.5569    0.0000 N   0  0
    9.0342   -6.3449    0.0000 C   0  0
    9.6423   -4.9737    0.0000 O   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.7945   -7.8036    0.0000 N   0  0
    5.3273   -7.4917    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.5408   -5.3899    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5917   -6.0086    0.0000 C   0  0
    2.5912   -7.5095    0.0000 C   0  0
    3.8902   -8.2595    0.0000 O   0  0
    1.2917   -8.2603    0.0000 N   0  0
    1.2912   -9.7603    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
30541

> <plate>
HYCPK24633

> <well>
D6

> <supplier_cmpd_name>
UK-383367

> <ctcr_id>
7181

> <supplier_cmpd_id>
HY-13102

> <smiles>
NC(=O)c1noc(n1)[C@H](CCCC2CCCCC2)CC(=O)NO

> <pd_targets>
{PDE4A,PDE4B,PDE4C,PDE4D,BMP1}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,Protease,"Phosphodiesterase 4","Metallo protease","Phosphodiesterase 4A","Phosphodiesterase 4B","Phosphodiesterase 4C","Phosphodiesterase 4D","Metallo protease MAM clan","Met
allo protease M12A subfamily"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling","Peptidases and proteinases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","MA: Metallo (M) Peptidases","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Signal Transduction","Extracellular matrix organization","Signaling by GPCR","Collagen formation","GPCR downstream signalling","Assembly of collagen fibrils and other multimeric structures","G alpha
 (i) signalling events","Anchoring fibril formation","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{BMP1}

> <broad_moa>
{"procollagen C-endopeptidase inhibitor"}

> <synonyms>
{K38336,"K 38336",348622-88-8,348622888,"348622 88 8","UK 383367",UK-383367,UK383367,CHEMBL226630,MLS006011234,SCHEMBL6430715,DTXSID30431303,SYN3014,EX-A4120,EXA4120,"EX A4120",ZINC3818556,BDBM5021679
5,s2224,AKOS024458022,CCG-267751,CCG267751,CC,S2224}

> <pdid>
PD010817

> <targets>
{Procollagen C Proteinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{9818682}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.9874   -0.5542    0.0000 C   0  0
   -5.1670   -2.0434    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 Cl  0  0
   -0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
 11 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18  6  1  0
 18 10  2  0
M  END
> <name>
CCI_2022

> <id>
30542

> <plate>
HYCPK24646

> <well>
A17

> <supplier_cmpd_name>
LP-922056

> <ctcr_id>
15875

> <supplier_cmpd_id>
HY-131034

> <smiles>
OC(=O)CSc1ncnc2c(C3CC3)c(Cl)sc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131034,LP-922056,LP-922056}

> <pdid>
PD157342

> <targets>
{Wnt}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
   12.7977   -1.1248    0.0000 Cl  0  0
   10.2977   -1.1248    0.0000 Cl  0  0
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.7970    0.0109    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
30543

> <plate>
HYCPK24641

> <well>
H3

> <supplier_cmpd_name>
MAO-IN-M30 (dihydrochloride)

> <ctcr_id>
15305

> <supplier_cmpd_id>
HY-131036

> <smiles>
Cl.Cl.CN(CC#C)Cc1ccc(O)c2ncccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131036,"MAO-IN-M30 (dihydrochloride)","MAO-IN-M30 (dihydrochloride)"}

> <pdid>
PD054263

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    2.5930   -4.5039    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 N   0  0
   -7.7815  -10.5188    0.0000 C   0  0
   -9.0818   -9.7710    0.0000 S   0  0
   -7.7793  -12.0196    0.0000 N   0  0
   -9.0775  -12.7727    0.0000 C   0  0
   -9.0776  -14.2727    0.0000 C   0  0
  -10.3766  -15.0227    0.0000 C   0  0
  -11.6757  -14.2728    0.0000 C   0  0
  -11.6757  -12.7728    0.0000 C   0  0
  -10.3767  -12.0227    0.0000 C   0  0
  -12.9740  -12.0197    0.0000 N   0  0
  -12.9719  -10.5189    0.0000 C   0  0
  -12.9698   -9.0189    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  2  0
 28 29  2  0
  8 30  2  0
 30  4  1  0
M  END
> <name>
CCI_2022

> <id>
30544

> <plate>
HYCPK24639

> <well>
F3

> <supplier_cmpd_name>
MRS 2578

> <ctcr_id>
5483

> <supplier_cmpd_id>
HY-13104

> <smiles>
S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(c2)N=C=S)c1

> <pd_targets>
{MAPT,KMT2A,MEN1,CYP3A4,ALDH1A1,P2RY6,ALOX15}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor",Reader,"Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Bromodomain,"Cytochrome P450 family 3","Small
 molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 3A4","Purine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","CYP3 family","P2Y receptors",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Signaling by GPCR","Neurotransmitter receptors and postsynap
tic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Activation of NMDA receptors and postsynaptic eve
nts","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Post NMDA receptor activation events","Biosynthesis of maresins",
"Nucleotide-like (purinergic) receptors","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","P2Y receptors","Biosynthesis of DPAn-3-derived pro
tectins and resolvins"}

> <broad_targets>
{P2RY6}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{"MRS 2578",711019-86-2,711019862,MRS-2578,MRS2578,"1,1'-(butane-1,4-diyl)bis(3-(3-isothiocyanatophenyl)thiourea)","1,1'(butane1,4diyl)bis(3(3isothiocyanatophenyl)thiourea)","1,4-Di(3-(3-isothiocyanat
ophenyl)thioureido)butane","1,4Di(3(3isothiocyanatophenyl)thioureido)butane",CHEMBL1321988,C20H20N6S4,GTPL1753,SCHEMBL17644288,DTXSID90582027,BCPP000156,HMS3651B19,HMS37,T6172,S2855}

> <pdid>
PD010547

> <targets>
{P2 Receptor,Apoptosis,P2Y Receptor}

> <classes>
{Neuronal Signaling,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{16078986}

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 C   0  0
   -5.2010   -2.9978    0.0000 O   0  0
   -6.4964   -0.7459    0.0000 O   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -6.4957    0.7553    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -9.0896    5.2570    0.0000 C   0  0
   -9.0896    3.7570    0.0000 C   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8922    3.7520    0.0000 C   0  0
   -3.8875    5.2521    0.0000 C   0  0
   -2.5861    5.9980    0.0000 C   0  0
   -1.2894    5.2440    0.0000 C   0  0
   -1.2941    3.7440    0.0000 C   0  0
   -2.5954    2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  1
 21 22  1  0
 21 23  2  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
30545

> <plate>
HYCPK24639

> <well>
D19

> <supplier_cmpd_name>
Olodanrigan

> <ctcr_id>
12628

> <supplier_cmpd_id>
HY-13106

> <smiles>
COc1ccc2CN([C@@H](Cc2c1OCc1ccccc1)C(O)=O)C(=O)C(c1ccccc1)c1ccccc1

> <pd_targets>
{AGTR2,AGTR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Angiotensin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Angiotensin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{}

> <broad_moa>
{"angiotensin antagonist"}

> <synonyms>
{Olodanrigan,EMA401,1316755-16-4,1316755164,"PD-126055 free acid","PD126055 free acid",EMA-401,"Olodanrigan free acid",UNII-P0FN522VTO,UNIIP0FN522VTO,P0FN522VTO,CHEMBL34124,PD-126055,PD126055,"1316755
-16-4 (free acid)","1316755164 (free acid)",Olodanrigan(EMA401),"EMA401; Olodanrigan","Olodanrigan (WHO-DD)","Olodanrigan (WHODD)","(S)-enantiomer of EM","(S)enantiomer of EM",T4431}

> <pdid>
PD046899

> <targets>
{angiotensin II receptor,Angiotensin Receptor}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein}

> <pubchem_cids>
{9937291}

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  1  0            999 V2000
    5.0987   -2.6248    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0  1  0  0  0
    1.2938   -3.7562    0.0000 C   0  0
    1.2891   -5.2562    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
30546

> <plate>
HYCPK24634

> <well>
N20

> <supplier_cmpd_name>
CN128 (hydrochloride)

> <ctcr_id>
14223

> <supplier_cmpd_id>
HY-131060

> <smiles>
Cl.CC1=C(O)C(=O)C=CN1[C@@H](CO)Cc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CN328,HY-131060,"CN128 (hydrochloride)","CN128 (hydrochloride)"}

> <pdid>
PD157369

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    2.0412   -5.8141    0.0000 N   0  0
    3.2305   -6.7268    0.0000 C   0  0
    3.3478   -8.2222    0.0000 C   0  0
    4.7016   -8.8683    0.0000 C   0  0
    5.9380   -8.0190    0.0000 C   0  0
    5.8206   -6.5236    0.0000 C   0  0
    4.4669   -5.8775    0.0000 C   0  0
    4.0417   -4.4399    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  1  0
M  END
> <name>
CCI_2022

> <id>
30547

> <plate>
HYCPK24645

> <well>
E6

> <supplier_cmpd_name>
BD750

> <ctcr_id>
15791

> <supplier_cmpd_id>
HY-131140

> <smiles>
Oc1c2CCCCc2nn1c3nc4ccccc4s3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131140,BD750,BD750}

> <pdid>
PD155918

> <targets>
{JAK,STAT}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
   18.1995   -1.4701    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   16.8963    0.7772    0.0000 C   0  0
   18.1965    0.0297    0.0000 C   0  0
   15.6002   -1.4751    0.0000 O   0  0
   14.2989   -0.7273    0.0000 C   0  0
   14.2963    0.7727    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
 31 32  2  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 17  1  0
 35 21  2  0
M  END
> <name>
CCI_2022

> <id>
30548

> <plate>
HYCPK24646

> <well>
D14

> <supplier_cmpd_name>
Thalidomide-O-C8-Boc

> <ctcr_id>
15897

> <supplier_cmpd_id>
HY-131159

> <smiles>
CC(C)(C)OC(=O)CCCCCCCCOc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131159,Thalidomide-O-C8-Boc,Thalidomide-O-C8-Boc}

> <pdid>
PD157376

> <targets>
{Ligand for E3 Ligase}

> <classes>
{PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -2.6364    3.3855    0.0000 C   0  0
   -3.7596    4.3809    0.0000 C   0  0
   -5.1836    3.9069    0.0000 C   0  0
   -5.6131    2.4830    0.0000 C   0  0
   -7.1131    2.4691    0.0000 C   0  0
   -7.5898    3.8913    0.0000 C   0  0
   -6.3845    4.7842    0.0000 N   0  0
   -6.3895    6.2842    0.0000 C   0  0
    2.6374    3.3926    0.0000 C   0  0
    3.0562    1.9577    0.0000 C   0  0
    4.5135    1.6026    0.0000 C   0  0
    5.5498    2.6871    0.0000 C   0  0
    5.1286    4.1268    0.0000 C   0  0
    3.6713    4.4819    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
30549

> <plate>
HYCPK24634

> <well>
G6

> <supplier_cmpd_name>
yGsy2p-IN-H23

> <ctcr_id>
14140

> <supplier_cmpd_id>
HY-131177

> <smiles>
COc1cc(ccc1O)c2c(ncn2CCC3CCCN3C)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131177,yGsy2p-IN-H23,yGsy2p-IN-H23}

> <pdid>
PD157377

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0  1  0  0  0
   -1.6216    3.9790    0.0000 N   0  0
   -1.9268    5.4485    0.0000 C   0  0
   -3.3513    5.9182    0.0000 O   0  0
   -0.8074    6.4482    0.0000 N   0  0
   -1.1126    7.9177    0.0000 C   0  0
    0.0048    8.9185    0.0000 C   0  0
   -0.3032   10.3866    0.0000 C   0  0
   -1.7286   10.8539    0.0000 C   0  0
   -2.8460    9.8531    0.0000 C   0  0
   -2.5380    8.3851    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  8  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  7 24  1  0
 24 25  1  0
 24 26  2  0
 26  3  1  0
M  END
> <name>
CCI_2022

> <id>
30550

> <plate>
HYCPK24634

> <well>
G8

> <supplier_cmpd_name>
BMS-986235

> <ctcr_id>
14141

> <supplier_cmpd_id>
HY-131180

> <smiles>
COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc3ccccc3)c(F)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LAR-1219,HY-131180,BMS-986235,BMS-986235}

> <pdid>
PD131824

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    1.6199   -3.9799    0.0000 C   0  0
    2.7390   -2.9810    0.0000 N   0  0
    4.2067   -3.2906    0.0000 N   0  0
    4.9546   -1.9903    0.0000 C   0  0
    3.9492   -0.8772    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1985   -2.9860    0.0000 F   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
   -5.2096   -5.9864    0.0000 S   0  0
   -5.2143   -7.4864    0.0000 O   0  0
   -6.5108   -6.7325    0.0000 O   0  0
   -6.5072   -5.2323    0.0000 N   0  0
   -7.8095   -5.9782    0.0000 C   0  0
   -9.1076   -5.2264    0.0000 C   0  0
  -10.4077   -5.9746    0.0000 C   0  0
  -10.4098   -7.4746    0.0000 N   0  0
   -9.1118   -8.2264    0.0000 C   0  0
   -7.8117   -7.4783    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
30551

> <plate>
HYCPK24644

> <well>
M13

> <supplier_cmpd_name>
DS-1971a

> <ctcr_id>
15717

> <supplier_cmpd_id>
HY-131182

> <smiles>
Cn1nccc1[C@H]2CCCC[C@@H]2Oc3cc(F)c(cc3Cl)S(=O)(=O)Nc4ccncn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131182,DS-1971a,DS-1971a}

> <pdid>
PD131982

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
   -6.5134   -8.2357    0.0000 C   0  0
   -7.8617   -7.6079    0.0000 N   0  0
   -8.8710   -8.7175    0.0000 N   0  0
  -10.3600   -8.5514    0.0000 C   0  0  1  0  0  0
  -10.9609   -7.1770    0.0000 C   0  0
  -11.2507   -9.7594    0.0000 C   0  0
  -12.7414   -9.5931    0.0000 F   0  0
  -12.1402  -10.9671    0.0000 F   0  0
  -10.6497  -11.1337    0.0000 F   0  0
   -8.1275  -10.0203    0.0000 C   0  0
   -8.7445  -11.3875    0.0000 N   0  0
   -6.6588   -9.7159    0.0000 C   0  0
   -5.5407  -10.7131    0.0000 C   0  0
   -4.1160  -10.2437    0.0000 O   0  0
   -5.8461  -12.1817    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 29 31  2  0
 31 20  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
30552

> <plate>
HYCPK24638

> <well>
J6

> <supplier_cmpd_name>
Pirtobrutinib

> <ctcr_id>
14870

> <supplier_cmpd_id>
HY-131328

> <smiles>
COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H](C)C(F)(F)F)c(N)c3C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LOXO-305,HY-131328,Pirtobrutinib,Pirtobrutinib}

> <pdid>
PD154967

> <targets>
{Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6975    0.7386    0.0000 Cl  0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -9.0995    5.2387    0.0000 Cl  0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 C   0  0
  -11.6960    5.2390    0.0000 C   0  0
  -12.9938    5.9911    0.0000 C   0  0
  -14.2940    5.2431    0.0000 C   0  0
  -14.2964    3.7431    0.0000 C   0  0
  -12.9985    2.9911    0.0000 C   0  0
  -13.0040    1.4902    0.0000 O   0  0
  -14.3060    0.7438    0.0000 C   0  0
  -14.3115   -0.7562    0.0000 F   0  0
  -15.6025    1.4981    0.0000 F   0  0
  -15.6077   -0.0017    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  8 33  1  0
 33 34  2  0
 34  5  1  0
M  END
> <name>
CCI_2022

> <id>
30553

> <plate>
HYCPK24633

> <well>
B6

> <supplier_cmpd_name>
ROR³t inverse agonist 13

> <ctcr_id>
13909

> <supplier_cmpd_id>
HY-131338

> <smiles>
OC(=O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(c(Cl)c2)c3ccccc3OC(F)(F)F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131338,"ROR³t inverse agonist 13","ROR³t inverse agonist 13"}

> <pdid>
PD157391

> <targets>
{ROR}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -5.1851   -3.0098    0.0000 N   0  0
   -6.3943   -3.8758    0.0000 C   0  0
   -5.9236   -5.3000    0.0000 C   0  0
   -6.8006   -6.5147    0.0000 C   0  0
   -8.2938   -6.3632    0.0000 N   0  0
   -9.1719   -7.5794    0.0000 C   0  0
   -8.9084   -4.9949    0.0000 C   0  0
   -4.4236   -5.2924    0.0000 C   0  0
   -3.5358   -6.5015    0.0000 C   0  0
   -3.9673   -3.8635    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  2  0
 29 20  1  0
 12 30  1  0
 30 31  2  0
 31  5  1  0
 31  9  1  0
M  END
> <name>
CCI_2022

> <id>
30554

> <plate>
HYCPK24638

> <well>
L4

> <supplier_cmpd_name>
Syk-IN-4

> <ctcr_id>
14888

> <supplier_cmpd_id>
HY-131341

> <smiles>
CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(CN(C)C)c(C)n4)cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131341,Syk-IN-4,Syk-IN-4}

> <pdid>
PD157393

> <targets>
{Syk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   10.8653    3.3129    0.0000 C   0  0
    9.5705    2.5556    0.0000 C   0  0
    8.2675    3.2987    0.0000 C   0  0
    9.5780    1.0548    0.0000 O   0  0
    8.2877    0.3002    0.0000 C   0  0
    7.9046   -1.1501    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    6.8375    0.6833    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.6985   -1.6256    0.0000 C   0  0
   -7.2278   -3.0499    0.0000 N   0  0
   -5.7278   -3.0423    0.0000 N   0  0
   -4.8400   -4.2513    0.0000 C   0  0
   -5.2715   -1.6133    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 26  2  0
 24 32  2  0
 32 20  1  0
M  END
> <name>
CCI_2022

> <id>
30555

> <plate>
HYCPK24638

> <well>
L6

> <supplier_cmpd_name>
BIIB068

> <ctcr_id>
14889

> <supplier_cmpd_id>
HY-131342

> <smiles>
CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131342,BIIB068,BIIB068}

> <pdid>
PD133485

> <targets>
{Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1524    3.7683    0.0000 N   0  0
    0.4937    5.1221    0.0000 C   0  0
   -0.5941    6.1549    0.0000 C   0  0
   -1.9125    5.4395    0.0000 S   0  0
    1.9694    5.3952    0.0000 C   0  0
    3.0223    4.3338    0.0000 C   0  0
    4.4725    4.7170    0.0000 C   0  0
    4.8657    6.1645    0.0000 N   0  0
    3.8088    7.2288    0.0000 C   0  0
    2.3585    6.8456    0.0000 C   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
  -10.9416    1.6956    0.0000 Cl  0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
30556

> <plate>
HYCPK24643

> <well>
B9

> <supplier_cmpd_name>
mTOR inhibitor-8

> <ctcr_id>
15517

> <supplier_cmpd_id>
HY-131344

> <smiles>
COc1ccc(cc1)C2CC(=NN2c3nc(cs3)c4ccncc4)c5ccc(Cl)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131344,"mTOR inhibitor-8","mTOR inhibitor-8"}

> <pdid>
PD157397

> <targets>
{Autophagy,mTOR}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 N   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0927   -3.7544    0.0000 O   0  0
  -10.3919   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4869   -5.2534    0.0000 N   0  0
   -5.1849   -5.9998    0.0000 S   0  0
   -3.8883   -5.2455    0.0000 O   0  0
   -5.1896   -4.4998    0.0000 O   0  0
   -5.1794   -7.5007    0.0000 C   0  0
   -6.4757   -8.2554    0.0000 C   0  0
   -6.4702   -9.7554    0.0000 C   0  0
   -5.1684  -10.5006    0.0000 C   0  0
   -5.1629  -12.0006    0.0000 F   0  0
   -3.8721   -9.7459    0.0000 C   0  0
   -3.8776   -8.2459    0.0000 C   0  0
   -2.5813   -7.4912    0.0000 Cl  0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
 36 37  1  0
 25 38  2  0
 38 19  1  0
M  END
> <name>
CCI_2022

> <id>
30557

> <plate>
HYCPK24643

> <well>
E8

> <supplier_cmpd_name>
(S)-PI3K±-IN-4

> <ctcr_id>
15527

> <supplier_cmpd_id>
HY-131345A

> <smiles>
CNC(=O)[C@@H](C)CN1C=Nc2ccc(cc2C1=O)c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131345A,(S)-PI3K±-IN-4,(S)-PI3K±-IN-4}

> <pdid>
PD157398

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 N   0  0
   -5.1981   -1.5046    0.0000 C   0  0
   -6.4998   -0.7591    0.0000 C   0  0
   -7.7962   -1.5136    0.0000 C   0  0
   -7.7910   -3.0136    0.0000 C   0  0
   -8.9018   -4.0204    0.0000 N   0  0
   -8.2870   -5.3886    0.0000 C   0  0
   -6.7957   -5.2267    0.0000 C   0  0
   -6.4894   -3.7591    0.0000 C   0  0
   -5.1929   -3.0046    0.0000 C   0  0
   -9.0289   -6.6903    0.0000 C   0  0
  -10.5289   -6.6981    0.0000 O   0  0
   -8.2721   -7.9863    0.0000 N   0  0
   -9.0153   -9.2902    0.0000 N   0  0
   -8.2585  -10.5863    0.0000 C   0  0
   -9.0017  -11.8902    0.0000 C   0  0
   -8.2472  -13.1866    0.0000 C   0  0
   -8.9926  -14.4883    0.0000 C   0  0
  -10.4926  -14.4936    0.0000 C   0  0
  -11.2412  -15.7944    0.0000 S   0  0
  -12.7412  -15.7975    0.0000 C   0  0
  -11.2472  -13.1972    0.0000 C   0  0
  -10.5018  -11.8955    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18 10  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 24  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36  3  1  0
 36  7  1  0
M  END
> <name>
CCI_2022

> <id>
30558

> <plate>
HYCPK24634

> <well>
E4

> <supplier_cmpd_name>
Nur77 modulator 1

> <ctcr_id>
14113

> <supplier_cmpd_id>
HY-131364

> <smiles>
COc1cccc2c(Nc3ccc4[nH]c(cc4c3)C(=O)N\N=C\c5ccc(SC)cc5)cc(C)nc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131364,"Nur77 modulator 1","Nur77 modulator 1"}

> <pdid>
PD157402

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -1.3035    3.7531    0.0000 O   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2494    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 15  6  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
30559

> <plate>
HYCPK24646

> <well>
B22

> <supplier_cmpd_name>
KB02-COOH

> <ctcr_id>
15884

> <supplier_cmpd_id>
HY-131385

> <smiles>
OC(=O)COc1ccc2N(CCCc2c1)C(=O)CCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131385,KB02-COOH,KB02-COOH}

> <pdid>
PD157403

> <targets>
{Ligand for E3 Ligase}

> <classes>
{PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
   13.8570   -4.6169    0.0000 Br  0  0
   11.3570   -4.6169    0.0000 Br  0  5
    8.6832   -8.6872    0.0000 C   0  0
    9.3926   -7.3655    0.0000 C   0  0
   10.8775   -7.1537    0.0000 N   0  0
   11.1350   -5.6759    0.0000 C   0  0
    9.8091   -4.9744    0.0000 S   0  0
    8.7538   -6.0224    0.0000 C   0  0
    7.2757   -5.7618    0.0000 C   0  0
    6.7615   -4.3518    0.0000 C   0  0
    5.2835   -4.0912    0.0000 O   0  0
    4.7693   -2.6812    0.0000 C   0  0
    5.7331   -1.5318    0.0000 O   0  0
    3.2913   -2.4206    0.0000 C   0  0
    2.7771   -1.0106    0.0000 P   0  3
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.8128   -2.1606    0.0000 C   0  0
    2.3262   -3.5699    0.0000 C   0  0
    1.3624   -4.7193    0.0000 C   0  0
   -0.1149   -4.4593    0.0000 C   0  0
   -0.6283   -3.0499    0.0000 C   0  0
    0.3355   -1.9006    0.0000 C   0  0
    3.7414    0.1393    0.0000 C   0  0
    5.2187   -0.1207    0.0000 C   0  0
    6.1825    1.0287    0.0000 C   0  0
    5.6690    2.4381    0.0000 C   0  0
    4.1917    2.6981    0.0000 C   0  0
    3.2279    1.5487    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  CHG  2   2  -1  15   1
M  END
> <name>
CCI_2022

> <id>
30560

> <plate>
HYCPK24633

> <well>
D16

> <supplier_cmpd_name>
Mitochondrial respiration-IN-1 (hydrobromide)

> <ctcr_id>
13924

> <supplier_cmpd_id>
HY-131453A

> <smiles>
Br.[Br-].Cc1ncsc1CCOC(=O)C[P+](c2ccccc2)(c3ccccc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131453A,"Mitochondrial respiration-IN-1 (hydrobromide)","Mitochondrial respiration-IN-1 (hydrobromide)"}

> <pdid>
PD157409

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 Li  0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 N   0  0
   -0.0079   -6.0003    0.0000 N   0  0
   -1.3071   -9.7511    0.0000 N   0  0
   -2.5192  -10.6128    0.0000 C   0  0
   -2.0535  -12.0387    0.0000 C   0  0
   -0.5535  -12.0363    0.0000 N   0  0
   -0.0922  -10.6090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
M  END
> <name>
CCI_2022

> <id>
30561

> <plate>
HYCPK24637

> <well>
L3

> <supplier_cmpd_name>
SR-717

> <ctcr_id>
14742

> <supplier_cmpd_id>
HY-131454

> <smiles>
[Li]OC(=O)c1cc(F)c(F)cc1NC(=O)c2ccc(nn2)n3ccnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131454,SR-717,SR-717}

> <pdid>
PD134104

> <targets>
{STING}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.6258    3.4575    0.0000 C   0  0
   -7.0914    4.8834    0.0000 O   0  0
   -7.5055    2.2426    0.0000 O   0  0
   -6.6219    1.0305    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5502   -4.4225    0.0000 C   0  0
   -3.7173   -3.6745    0.0000 C   0  0
   -3.7147   -5.1745    0.0000 C   0  0
   -1.7978   -5.7212    0.0000 C   0  0
   -0.2978   -5.7184    0.0000 O   0  0
   -2.5454   -7.0225    0.0000 O   0  0
   -1.7930   -8.3211    0.0000 C   0  0
   -2.5406   -9.6225    0.0000 C   0  0
   -1.7886  -10.9204    0.0000 C   0  0
   -4.0406   -9.6252    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 17  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 22  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
CCI_2022

> <id>
30562

> <plate>
HYCPK24633

> <well>
B8

> <supplier_cmpd_name>
LEO 39652

> <ctcr_id>
13910

> <supplier_cmpd_id>
HY-131707

> <smiles>
COc1ccc(c2ccc3C(=O)OCc3c2)n4nc(nc14)C5(CC5)C(=O)OCC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131707,"LEO 39652","LEO 39652"}

> <pdid>
PD157424

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    8.0976   -2.9048    0.0000 C   0  0
    7.5847   -1.4952    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 N   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -1.0157    5.5663    0.0000 Cl  0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    3.0000   -2.8580    0.0000 F   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  9  1  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
30563

> <plate>
HYCPK24637

> <well>
A10

> <supplier_cmpd_name>
JHU37152

> <ctcr_id>
14622

> <supplier_cmpd_id>
HY-131891

> <smiles>
CCN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4cccc(F)c24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131891,JHU37152,JHU37152}

> <pdid>
PD155934

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    1.7932   -8.3203    0.0000 C   0  0
    2.5451   -7.0223    0.0000 N   0  0
    4.0451   -7.0250    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 N   0  0
   -1.2918    8.2508    0.0000 C   0  0
   -1.2927    9.7508    0.0000 F   0  0
   -2.5906    7.5004    0.0000 F   0  0
   -2.5912    9.0002    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8976    0.7500    0.0000 C   0  0
   -3.8982    2.2498    0.0000 C   0  0
   -2.5998    3.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26  8  1  0
 26 27  2  0
 27  6  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
30564

> <plate>
HYCPK24637

> <well>
L7

> <supplier_cmpd_name>
HS271

> <ctcr_id>
14744

> <supplier_cmpd_id>
HY-131903

> <smiles>
CN(C)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131903,HS271,HS271}

> <pdid>
PD157428

> <targets>
{IRAK}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
    6.5002   -8.2537    0.0000 C   0  0
    5.2012   -7.5037    0.0000 C   0  0
    3.9024   -8.2541    0.0000 C   0  0
    5.2014   -9.0037    0.0000 C   0  0
    5.2002   -6.0029    0.0000 C   0  0
    6.4990   -5.2525    0.0000 O   0  0
    3.9005   -5.2525    0.0000 O   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 O   0  0
    2.5988   -1.5004    0.0000 P   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8982   -0.7496    0.0000 O   0  0
    5.1987   -1.4988    0.0000 C   0  0
    6.4982   -0.7480    0.0000 O   0  0
    7.7987   -1.4971    0.0000 C   0  0
    7.7996   -2.9971    0.0000 O   0  0
    9.0982   -0.7463    0.0000 C   0  0
   10.3980   -1.4951    0.0000 C   0  0
    9.0972    0.7537    0.0000 C   0  0
   10.3966    0.0047    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 21  1  0
 27 28  2  0
M  END
> <name>
CCI_2022

> <id>
30565

> <plate>
HYCPK24645

> <well>
N11

> <supplier_cmpd_name>
POMHEX

> <ctcr_id>
15839

> <supplier_cmpd_id>
HY-131904

> <smiles>
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131904,POMHEX,POMHEX}

> <pdid>
PD157429

> <targets>
{Apoptosis,Enolase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    9.9009   -7.5921    0.0000 C   0  0
    9.0272   -6.3729    0.0000 C   0  0
    9.6466   -5.0068    0.0000 C   0  0
    7.5360   -6.5189    0.0000 N   0  0
    6.5380   -5.3991    0.0000 C   0  0
    5.1834   -6.0133    0.0000 C   0  0
    5.3139   -7.4949    0.0000 C   0  0
    6.7795   -7.8142    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3984    1.4886    0.0000 N   0  0
  -11.6963    0.7368    0.0000 C   0  0
  -10.4010    2.9886    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 11 31  2  0
 31 32  1  0
 32 33  2  0
 33  9  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
30566

> <plate>
HYCPK24645

> <well>
E12

> <supplier_cmpd_name>
JAK2-IN-7

> <ctcr_id>
15786

> <supplier_cmpd_id>
HY-131906

> <smiles>
CC(C)n1cc(cn1)c2nc(Nc3ccc4CN(CCc4c3)C(=O)\C=C\CN(C)C)ncc2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131906,JAK2-IN-7,JAK2-IN-7}

> <pdid>
PD155002

> <targets>
{FLT3,JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    9.6013  -13.5269    0.0000 C   0  0
    8.2819  -12.8133    0.0000 O   0  0
    8.2392  -11.3131    0.0000 C   0  0
    6.9208  -10.5976    0.0000 C   0  0
    6.8812   -9.0981    0.0000 C   0  0
    5.5635   -8.3796    0.0000 C   0  0
    5.5261   -6.8792    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0
    4.0146   -4.6747    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8242   -5.7201    0.0000 N   0  0
    2.8570   -6.8080    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -6.4995    3.7442    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    8.1601   -8.3141    0.0000 C   0  0
    9.4784   -9.0296    0.0000 C   0  0
   10.7596   -8.2478    0.0000 O   0  0
   12.0769   -8.9652    0.0000 C   0  0
    9.5180  -10.5291    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 13  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 22  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33  3  1  0
M  END
> <name>
CCI_2022

> <id>
30567

> <plate>
HYCPK24638

> <well>
J18

> <supplier_cmpd_name>
CPL304110

> <ctcr_id>
14866

> <supplier_cmpd_id>
HY-131908

> <smiles>
COc1cc(CCc2cc(n[nH]2)c3nc4ccc(cc4[nH]3)N5CCN(C)CC5)cc(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131908,CPL304110,CPL304110}

> <pdid>
PD157430

> <targets>
{FGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    7.6873  -12.0762    0.0000 C   0  0
    6.6888  -10.9568    0.0000 C   0  0
    5.2203  -11.2622    0.0000 C   0  0
    7.1576   -9.5338    0.0000 N   0  0
    8.5834   -9.0681    0.0000 C   0  0
    8.5811   -7.5681    0.0000 N   0  0
    7.1538   -7.1068    0.0000 N   0  0
    6.2958   -8.3216    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0452   -7.0225    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26 17  1  0
 13 27  2  0
 27  9  1  0
M  END
> <name>
CCI_2022

> <id>
30568

> <plate>
HYCPK24644

> <well>
D15

> <supplier_cmpd_name>
ASK1-IN-2

> <ctcr_id>
15644

> <supplier_cmpd_id>
HY-131969

> <smiles>
CC(C)n1cnnc1c2cccc(NC(=O)c3cc4ccc(F)cc4[nH]3)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-131969,ASK1-IN-2,ASK1-IN-2}

> <pdid>
PD157436

> <targets>
{Apoptosis,MAP3K}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.2008   -2.9882    0.0000 N   0  0
   -6.5020   -3.7360    0.0000 C   0  0
   -6.5021   -5.2361    0.0000 C   0  0
   -7.8011   -5.9861    0.0000 C   0  0
   -9.1002   -5.2361    0.0000 C   0  0
   -9.1002   -3.7361    0.0000 C   0  0
   -7.8011   -2.9861    0.0000 C   0  0
   -7.8043   -1.4852    0.0000 O   0  0
   -9.1044   -0.7371    0.0000 C   0  0
  -10.3999   -5.9865    0.0000 N   0  0
  -10.4023   -7.4865    0.0000 C   0  0
  -11.7026   -8.2345    0.0000 C   0  0
  -13.0004   -7.4824    0.0000 O   0  0
  -12.9980   -5.9824    0.0000 C   0  0
  -11.6978   -5.2345    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 12  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30569

> <plate>
HYCPK24638

> <well>
J12

> <supplier_cmpd_name>
NVP-TAE 226

> <ctcr_id>
479

> <supplier_cmpd_id>
HY-13203

> <smiles>
CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl

> <pd_targets>
{MAPK9,FLT3,MKNK2,PRKCG,BTK,MAP4K5,AURKA,MAPK10,MST1R,LTK,RPS6KB1,DYRK1A,CHEK1,DYRK1B,LCK,ALK,INSR,BRSK1,MAPK14,CLK2,CAMKK2,STK17A,TNK2,PTK2,AURKB,SIK2,IRAK1,ITK,HIPK2,ERBB4,DCLK1,CDC7,HIPK4,MARK4,PLK
4,PRKG1,CSNK2A1,PTK2B,PRKD2,PDGFRB,ROS1,MINK1,DAPK3,IGF1R,NEK2,FLT1,CLK4,SRPK1,CDK5,ERBB2,TSSK1B,CDK1,CDK7,SLK,FGFR3,PLK1,MAP3K10,TBK1,LIMK1,CDK2,IRAK4,MAPK1,FGFR1,EGFR,MAPK8,PRKD3,CHEK2,DYRK4,CAMK2D,
FER,CSF1R,LRRK2,TAOK1,PIM3,SYK,JAK2,PRKAA1,RET,MAP2K2,RPS6KA3,PLK3,HCK,SRMS,CSNK1D,FES,NEK4,MET,PAK4,PTK6,DYRK3,MELK,CAMK2B,PDPK1,CAMK2G,FRK,PHKG2,MARK3,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","CAMK protein kinase group","AGC protein kinase group","STE protein kinase group","Other protein kinase group","TK
L protein kinase group","CK1 protein kinase group","CMGC protein kinase MAPK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase MAPKAPK family","AGC protein kinase PKC family","Tyrosi
ne protein kinase Tec family","STE protein kinase STE20 family","Other protein kinase AUR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Alk family","AGC protein kinase RSK fami
ly","CMGC protein kinase DYRK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Src family","TKL protein kinase STKR family","Tyrosine protein kinase InsR family","CMGC protein kinas
e CLK family","Other protein kinase CAMKK family","CAMK protein kinase DAPK family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Fak family","TKL protein kinase IRAK family","Tyrosine
 protein kinase EGFR family","CAMK protein kinase DCAMK1 family","Other protein kinase CDC7 family","Other protein kinase PLK family","AGC protein kinase PKG family","Other protein kinase CK2 family",
"CAMK protein kinase PKD family","Tyrosine protein kinase Sev family","Other protein kinase NEK family","Tyrosine protein kinase VEGFR family","CMGC protein kinase SRPK family","CMGC protein kinase CD
K family","CAMK protein kinase TSSK family","Tyrosine protein kinase FGFR family","TKL protein kinase MLK family","Other protein kinase IKK family","TKL protein kinase LISK family","CAMK protein kinas
e RAD53 family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Fer family","TKL protein kinase LRRK family","CAMK protein kinase PIM family","Tyrosine protein kinase Syk family","Tyrosine
 protein kinase JakA family","Tyrosine protein kinase Ret family","STE protein kinase STE7 family","CK1 protein kinase CK1 family","AGC protein kinase PDK1 subfamily","CAMK protein kinase PHk family",
"CMGC protein kinase JNK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase PKC alpha subfamily","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","CMGC protein kin
ase Dyrk1 subfamily","CAMK protein kinase CHK1 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase BRSK subfamily","CMGC protein kinase p38 subfamily","Other protein kinase Meta
 subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MARK subfamily","STE protein kinase MSN subfamily","CMGC protein kinase CDK5 subfamily","CMGC 
protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase ERK1"
,"STE protein kinase TAO subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase RSK subfamily","Tyrosine protein kinase Srm","STE protein kinase PAKB subfamily","CMGC protein kinase Dyrk2
 subfamily","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","MAPK-Activ
ated Protein Kinase (MAPKAPK) family","Protein kinase C (PKC) family","STE20 family","Other protein kinases","RSK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family"
,"CAMK-like (CAMKL) family","CLK family","Death-associated kinase (DAPK) family","TKL: Tyrosine kinase-like","DCAMKL family","Protein kinase G (PKG) family","Protein kinase D (PKD) family","SRPK famil
y","Cyclin-dependent kinase (CDK) family","Testis specific kinase (TSSK) family","CAMK2 family","PIM family","STE7 family","Casein kinase 1 (CK1) family","PDK1 family","Phosphorylase kinase (PHK) fami
ly","JNK subfamily","Receptor tyrosine kinases (RTKs)","MKN subfamily","Alpha subfamily","Non-receptor tyrosine kinases (nRTKs)","KHS subfamily","Aurora kinase (Aur) family","p70 subfamily","Dyrk1 sub
family","CHK1 subfamily","BRSK subfamily","p38 subfamily","CAMKK family","QIK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","HIPK subfamily","CDC7 family","MARK subfamily","Polo-
like kinase (PLK) family","Casein kinase 2 (CK2) family","MSN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","CDK5 subfamily","CDK1 subfamily","CDK7 subfamily","SLK subfamily
","Mixed Lineage Kinase (MLK) family","IKK family","LIM domain kinase (LISK) family","ERK subfamily","Leucine-rich repeat kinase (LRRK) family","TAO subfamily","AMPK subfamily","RSK subfamily","PAKB s
ubfamily","Dyrk2 subfamily","MELK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte
 tyrosine kinase (LTK) receptor family","Src family","Type II RTKs: Insulin receptor family","Meta subfamily","Ack family","Fak family","Type I RTKs: ErbB (epidermal growth factor) receptor family","T
ype XVII RTKs: ROS receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","LIMK subfamily","
Fer family","Syk family","Janus kinase (JakA) family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Neuronal System",Disease,"Gene expression (Transcription)","Cell Cycle","DNA Repair","Organelle biogenesis and maintenance",Hemostasis,Metabolism,"Cellular resp
onses to external stimuli","Programmed Cell Death","Developmental Biology","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Infectious disease",
"RNA Polymerase II Transcription","MTOR signalling",Mitotic,"DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Adaptive Immune System","Cilium Assembly","Platelet homeost
asis","Cytokine Signaling in Immune system","Metabolism of lipids","Cellular responses to stress",Apoptosis,"Nervous system development","Diseases of signal transduction by growth factor receptors and
 second messengers","Signaling by GPCR","Signaling by Non-Receptor Tyrosine Kinases","Metabolism of carbohydrates","Toll-like Receptor Cascades","Signaling by Insulin receptor","Neurotransmitter recep
tors and postsynaptic signal transmission","Leishmania infection","Generic Transcription Pathway","Signaling by MST1","mTORC1-mediated signalling","Mitotic G1 phase and G1/S transition","Homology Dire
cted Repair","HIV Infection","PIP3 activates AKT signaling","M Phase","TCR signaling","Anchoring of the basal body to the plasma membrane","Mitotic G2-G2/M phases","Nitric oxide stimulates guanylate c
yclase","Signaling by Interleukins","Sphingolipid metabolism","Cellular Senescence","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Type 1 Insulin-like Growth Factor 1 Re
ceptor (IGF1R)","Regulation of mitotic cell cycle","Signaling by VEGF","Axon guidance","Signaling by FGFR in disease","GPCR downstream signalling","Signaling by SCF-KIT","Signaling by PTK6","Signaling
 by NTRKs","Glycogen metabolism","Oncogenic MAPK signaling","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Glutamate binding","activation of AMPA receptors and synaptic p
lasticity","Parasite infection","Transcriptional Regulation by TP53","G0 and Early G1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Host Interactions of HIV factors",
"Negative regulation of the PI3K/AKT network","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Generation of second messenger molecules","G1/S Transition","G2/M
 Transition","cGMP effects","Interleukin-2 family signaling","Sphingolipid de novo biosynthesis","Oxidative Stress Induced Senescence","Caspase activation via Dependence Receptors in the absence of li
gand","IGF1R signaling cascade","APC/C-mediated degradation of cell cycle proteins","VEGF ligand-receptor interactions","Semaphorin interactions","HIV Life Cycle","Signaling by FGFR3 in disease","Toll
 Like Receptor 4 (TLR4) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR1 in disease","G alpha (q) signalling events","Transcriptional Regulation by VENTX","PTK6 promotes HIF1A stabil
ization","Leishmania parasite growth and survival","G1 Phase","RET signaling","Signaling by NTRK1 (TRKA)","PTK6 Down-Regulation","Signaling by ROBO receptors","PTEN Regulation","Glycogen breakdown (gl
ycogenolysis)","Signaling by RAS mutants","VEGFA-VEGFR2 Pathway","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Trafficking of AMPA receptors","Leishmania phagocytosis","Regul
ation of TP53 Activity","HDR through Homologous Recombination (HRR)","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Post NMDA recepto
r activation events","Mitotic Anaphase","Activation of the pre-replicative complex","Centrosome maturation","Interleukin-2 signaling","IRS-related events triggered by IGF1R","Activation of APC/C and A
PC/C:Cdc20 mediated degradation of mitotic proteins","VEGF binds to VEGFR leading to receptor dimerization","Sema4D in semaphorin signaling","Late Phase of HIV Life Cycle","Signaling by FGFR3 point mu
tants in cancer","MyD88-independent TLR4 cascade","Toll Like Receptor TLR6:TLR2 Cascade","FGFR1 mutant receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory respon
se favouring Leishmania parasite infection","Cyclin D associated events in G1","Signalling to ERKs","CRMPs in Sema3A signaling","Activation of RAC1","Regulation of PTEN stability and activity","Signal
ing downstream of RAS mutants","VEGFR2 mediated cell proliferation","MAP kinase activation","PI3K Cascade","Trafficking of GluR2-containing AMPA receptors","FCGR3A-mediated phagocytosis","Regulation o
f TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Activation of AM
PK downstream of NMDARs","Separation of Sister Chromatids","Long-term potentiation","Loss of proteins required for interphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degrad
ation of mitotic proteins","Sema4D induced cell migration and growth-cone collapse","Transcription of the HIV genome","FGFR3 mutant receptor activation","TRIF(TICAM1)-mediated TLR4 signaling","Regulat
ion of TP53 Expression and Degradation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","CREB1 phosphorylation
 through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events","Nef and signal transduction","Sema4D mediated inhibition of cell attach
ment and migration","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Nef Mediated CD4 Down-regulation","activated TAK1 mediates
 p38 MAPK activation","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","S
ignaling by activated point mutants of FGFR3","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Frs2-medi
ated activation","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of t
he HIV-1 transcript","ERK/MAPK targets","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{PTK2}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{761437-28-9,761437289,"NVP-TAE 226","NVPTAE 226",NVP-TAE226,NVPTAE226,TAE226,"TAE226 (NVP-TAE226)","TAE226 (NVPTAE226)",CHEMBL458997,TAE-226,CTx0152960,1042432-58-5,1042432585,"CTx-0152960;CTx 015296
0","CTx0152960;CTx 0152960",C23H25ClN6O3,2jkk,BI9,Kinome_1212,Kinome1212,Kinome-1212,"Kinome 1212","NVP TAE226",MLS006011059,SCHEMBL375524,GTPL9382,CHEBI:91452,DTXS,T1918,S2820}

> <pdid>
PD005165

> <targets>
{FAK,Apoptosis,IGF-1R,"Insulin Receptor",Pyk2}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9934347}

$$$$
CCI_2022
  SciTegic11012413012D

 48 53  0  0  1  0            999 V2000
   16.4809   -3.3944    0.0000 Cl  0  0
    9.0793    5.2349    0.0000 C   0  0
    9.0818    3.7349    0.0000 N   0  0
   10.3822    2.9871    0.0000 C   0  0
   10.3847    1.4871    0.0000 C   0  0
    9.0870    0.7348    0.0000 C   0  0
    7.7867    1.4827    0.0000 C   0  0
    7.7841    2.9827    0.0000 C   0  0
    9.0872   -0.7660    0.0000 N   0  0
   10.3863   -1.5158    0.0000 C   0  0
   10.3865   -3.0158    0.0000 C   0  0
    9.0876   -3.7661    0.0000 N   0  0
    7.7885   -3.0161    0.0000 C   0  0
    7.7883   -1.5161    0.0000 C   0  0
    9.0848   -5.2669    0.0000 C   0  0
   10.3826   -6.0189    0.0000 O   0  0
    7.7840   -6.0157    0.0000 C   0  0  1  0  0  0
    7.7795   -7.5165    0.0000 C   0  0
    9.0765   -8.2716    0.0000 C   0  0
    9.0742   -9.7716    0.0000 C   0  0
   10.3720  -10.5237    0.0000 C   0  0
   10.3696  -12.0237    0.0000 C   0  0
   11.6723   -9.7758    0.0000 C   0  0
   13.0973  -10.2416    0.0000 N   0  0
   13.9809   -9.0295    0.0000 N   0  0
   13.1012   -7.8146    0.0000 C   0  0
   11.6747   -8.2758    0.0000 C   0  0
   10.3769   -7.5237    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1841   -6.0054    0.0000 C   0  0
    5.1781   -7.5053    0.0000 O   0  0
    3.8871   -5.2502    0.0000 N   0  0
    2.5838   -5.9928    0.0000 C   0  0
    1.2890   -5.2354    0.0000 C   0  0
    1.2975   -3.7353    0.0000 C   0  0
    2.6009   -2.9928    0.0000 C   0  0
    3.8956   -3.7502    0.0000 C   0  0
    0.0033   -2.9755    0.0000 C   0  0
   -1.3012   -3.7160    0.0000 C   0  0
   -2.5947   -2.9566    0.0000 C   0  0
   -3.8992   -3.6971    0.0000 C   0  0
   -5.1927   -2.9376    0.0000 C   0  0
   -5.1818   -1.4377    0.0000 C   0  0
   -3.8773   -0.6972    0.0000 C   0  0
   -2.5838   -1.4566    0.0000 C   0  0
   -1.2793   -0.7161    0.0000 N   0  0
    0.0142   -1.4756    0.0000 C   0  0
    1.3187   -0.7350    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 19  1  0
 17 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 35 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
 45 46  1  0
 46 47  1  0
 47 38  1  0
 47 48  2  0
M  END
> <name>
CCI_2022

> <id>
30570

> <plate>
HYCPK24637

> <well>
C16

> <supplier_cmpd_name>
Vazegepant (hydrochloride)

> <ctcr_id>
14644

> <supplier_cmpd_id>
HY-132131

> <smiles>
Cl.CN1CCC(CC1)N2CCN(CC2)C(=O)[C@@H](Cc3cc(C)c4[nH]ncc4c3)NC(=O)N5CCC(CC5)C6=Cc7ccccc7NC6=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Zavegepant (hydrochloride)","BHV-3500 (hydrochloride)",HY-132131,"Vazegepant (hydrochloride)","Vazegepant (hydrochloride)"}

> <pdid>
PD131726

> <targets>
{CGRP Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
30571

> <plate>
HYCPK24642

> <well>
C13

> <supplier_cmpd_name>
Pyroxamide

> <ctcr_id>
7622

> <supplier_cmpd_id>
HY-13216

> <smiles>
ONC(=O)CCCCCCC(=O)Nc1cccnc1

> <pd_targets>
{HDAC3,HDAC5,HDAC1,HDAC10,HDAC11,HDAC2,HDAC4,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Trans
cription",Mitotic,"Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST D
omain Mutants in Cancer","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","Constitutive Signalin
g by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Regulation of TP53 Activity","Mitotic Anaphase","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding 
ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids"}

> <broad_targets>
{HDAC1}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{pyroxamide,382180-17-8,382180178,N1-hydroxy-N8-(pyridin-3-yl)octanediamide,N1hydroxyN8(pyridin3yl)octanediamide,N-Hydroxy-N'-3-pyridinyloctanediamide,NHydroxyN'3pyridinyloctanediamide,NSC-696085,NSC6
96085,N'-hydroxy-N-pyridin-3-yloctanediamide,N'hydroxyNpyridin3yloctanediamide,UNII-12N86DSS23,UNII12N86DSS23,"Octanediamide, N-hydroxy-N'-3-pyridinyl-","Octanediamide, NhydroxyN'3pyridinyl","NSC 6960
85",12N86DSS2,nan,Pyroxamide}

> <pdid>
PD016685

> <targets>
{HDAC Inhibitor,Apoptosis,HDAC}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{4996}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1981    2.9954    0.0000 N   0  0
   -6.4998    3.7409    0.0000 C   0  0
   -7.7962    2.9864    0.0000 C   0  0
   -7.7910    1.4864    0.0000 N   0  0
   -6.4894    0.7409    0.0000 C   0  0
   -5.1930    1.4954    0.0000 C   0  0
   -9.0881    0.7315    0.0000 C   0  0
  -10.3910    1.4749    0.0000 C   0  0
  -11.6862    0.7183    0.0000 C   0  0
  -11.6787   -0.7816    0.0000 C   0  0
  -10.3758   -1.5251    0.0000 N   0  0
   -9.0806   -0.7685    0.0000 C   0  0
  -12.9731   -1.5413    0.0000 C   0  0
  -14.2772   -0.8001    0.0000 O   0  0
  -12.9633   -3.0421    0.0000 N   0  0
  -14.2570   -3.8013    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 27 28  1  0
 28 29  1  0
 29  3  1  0
 29 30  2  0
M  END
> <name>
CCI_2022

> <id>
30572

> <plate>
HYCPK24642

> <well>
C15

> <supplier_cmpd_name>
AZD5305

> <ctcr_id>
15375

> <supplier_cmpd_id>
HY-132167

> <smiles>
CCC1=Cc2ncc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-132167,AZD5305,AZD5305}

> <pdid>
PD154867

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    5.0987    4.4981    0.0000 *   0  0
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 N   0  0
  -11.6967    3.7417    0.0000 C   0  0
  -11.6946    5.2425    0.0000 C   0  0
  -12.9929    5.9956    0.0000 C   0  0
  -12.9908    7.4964    0.0000 C   0  0
  -14.2872    8.2509    0.0000 C   0  0
  -14.2820    9.7509    0.0000 C   0  0
  -12.9804   10.4965    0.0000 C   0  0
  -11.6840    9.7420    0.0000 C   0  0
  -11.6891    8.2420    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -2.6047    7.4986    0.0000 F   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 16 26  1  0
 26 27  1  0
 27 13  1  0
  9 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
A    1
2HCl
M  END
> <name>
CCI_2022

> <id>
30573

> <plate>
HYCPK24640

> <well>
O14

> <supplier_cmpd_name>
Vanoxerine (dihydrochloride)

> <ctcr_id>
16101

> <supplier_cmpd_id>
HY-13217

> <smiles>
['2HCl'].Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GBR-12909 dihydrochloride","I893 dihydrochloride",HY-13217,"Vanoxerine (dihydrochloride)","Vanoxerine (dihydrochloride)"}

> <pdid>
PD013145

> <targets>
{Dopamine Transporter}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  2  0  0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0  1  0  0  0
   -4.2480   -7.0110    0.0000 O   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.1884    2.6408    0.0000 C   0  0
   -2.2738    3.8234    0.0000 C   0  0
   -2.8433    5.2111    0.0000 C   0  0
   -4.3298    5.4117    0.0000 N   0  0
   -5.2468    4.2247    0.0000 C   0  0
   -4.6773    2.8370    0.0000 C   0  0
   -4.9025    6.7990    0.0000 C   0  0
   -3.9876    7.9876    0.0000 O   0  0
   -6.3901    6.9976    0.0000 C   0  0
   -6.9646    8.3833    0.0000 C   0  0
   -8.4518    8.5787    0.0000 C   0  0
   -9.0261    9.9644    0.0000 C   0  0
   -9.3647    7.3885    0.0000 N   0  0
   -8.7903    6.0028    0.0000 C   0  0
   -9.7032    4.8126    0.0000 C   0  0
   -7.3031    5.8074    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 14  1  0
 13 21  1  0
 21 10  1  0
 21 22  2  0
 22  7  1  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 31  1  0
M  END
> <name>
CCI_2022

> <id>
30574

> <plate>
HYCPK24639

> <well>
O13

> <supplier_cmpd_name>
UNC5293

> <ctcr_id>
15086

> <supplier_cmpd_id>
HY-132200

> <smiles>
CCC[C@H](C)Nc1ncc2c(cn([C@@H]3CC[C@@H](O)CC3)c2n1)C4CCN(CC4)C(=O)c5cc(C)nc(C)c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-132200,UNC5293,UNC5293}

> <pdid>
PD157449

> <targets>
{ALK,FLT3,TAM Receptor}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4948    0.7442    0.0000 O   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7530    0.0000 C   0  0
   -0.0049    4.5051    0.0000 N   0  0
   -3.9069    5.2492    0.0000 S   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.2144    7.4965    0.0000 C   0  0
   -3.9179    8.2508    0.0000 O   0  0
   -6.5164    8.2430    0.0000 N   0  0
   -6.5219    9.7438    0.0000 C   0  0
   -7.7368   10.6017    0.0000 N   0  0
   -7.2755   12.0290    0.0000 C   0  0
   -5.7755   12.0314    0.0000 C   0  0
   -5.3097   10.6056    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14  8  1  0
 14 15  1  0
 15 16  3  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
M  END
> <name>
CCI_2022

> <id>
30575

> <plate>
HYCPK24640

> <well>
K16

> <supplier_cmpd_name>
Necrostatin-34

> <ctcr_id>
15207

> <supplier_cmpd_id>
HY-132203

> <smiles>
Cc1ccc(cc1)C2CC(=O)NC(=C2C#N)SCC(=O)Nc3nccs3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-132203,Necrostatin-34,Necrostatin-34}

> <pdid>
PD157453

> <targets>
{RIP kinase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8055   -2.9887    0.0000 C   0  0
    9.1071   -3.7343    0.0000 C   0  0
   10.4036   -2.9798    0.0000 C   0  0
   11.7075   -3.7231    0.0000 O   0  0
   13.0036   -2.9664    0.0000 C   0  0
   14.3067   -3.7093    0.0000 F   0  0
   12.9958   -1.4664    0.0000 F   0  0
   14.2986   -2.2095    0.0000 F   0  0
   10.3985   -1.4799    0.0000 C   0  0
    9.0969   -0.7343    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  2  0
 28 18  1  0
M  END
> <name>
CCI_2022

> <id>
30576

> <plate>
HYCPK24637

> <well>
E11

> <supplier_cmpd_name>
TAK-041

> <ctcr_id>
14663

> <supplier_cmpd_id>
HY-132228

> <smiles>
C[C@H](NC(=O)CN1N=Nc2ccccc2C1=O)c3ccc(OC(F)(F)F)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NBI-1065846,HY-132228,TAK-041,TAK-041}

> <pdid>
PD120492

> <targets>
{GPR139}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
   11.8252   -1.8845    0.0000 C   0  0
   10.8251   -0.7666    0.0000 C   0  0
   10.1194    0.4833    0.0000 C   0  0
   11.4581    1.1599    0.0000 O   0  0
   12.1347   -0.1789    0.0000 C   0  0
    9.3560   -1.0736    0.0000 C   0  0
    8.3549    0.0446    0.0000 O   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    4.9525   -1.9980    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 N   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0
   -2.5909   -7.5009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16  8  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
 24 32  1  0
 32 20  1  0
 32 33  2  0
 33 17  1  0
M  END
> <name>
CCI_2022

> <id>
30577

> <plate>
HYCPK24639

> <well>
O7

> <supplier_cmpd_name>
Crenolanib

> <ctcr_id>
6853

> <supplier_cmpd_id>
HY-13223

> <smiles>
CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4

> <pd_targets>
{FLT3,CSF1R,KIT,PDGFRB,PDGFRA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors 
and second messengers","Intracellular signaling by second messengers","Signaling by Insulin receptor","Generic Transcription Pathway","Signaling by KIT in disease","PIP3 activates AKT signaling","Sign
aling by PDGFR in disease","Insulin receptor signalling cascade","Transcriptional Regulation by VENTX","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","Drug resistance o
f PDGFR mutants","IRS-mediated signalling","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","PI3K Cascade"}

> <broad_targets>
{CSF1R,FLT3,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{"RENOLANIB (CP 868596",Crenolanib,670220-88-9,670220889,"670220 88 9","Crenolanib (CP-868596)","Crenolanib (CP868596)","Crenolanib (CP 868596)",CP-868596,CP868596,"CP 868596",ARO-002,ARO002,"ARO 002"
,UNII-LQF7I567TQ,UNIILQF7I567TQ,"UNII LQF7I567TQ","CP-868,596","CP868,596","CP 868,596","Crenolanib (USAN)",LQF7I567TQ,CP868569,"CP-868596 (Crenolanib)","CP868596 (Crenolanib)","CP 868596 (Crenolanib)
",MFCD21609260,"Crenolanib (USAN:INN)",cr,T2677,S2730}

> <pdid>
PD010692

> <targets>
{PDGFR,Autophagy,FLT3}

> <classes>
{Protein Tyrosine Kinase,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10366136}

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    1.4103   -7.9408    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
   -0.8791   -4.6991    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    2.0333   -5.4186    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    6.3228   -1.3913    0.0000 C   0  0
    6.1683    0.1008    0.0000 C   0  0
    4.7016    0.4150    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    3.8994    3.7477    0.0000 C   0  0
    3.9020    5.2477    0.0000 N   0  0
    5.1973    2.9959    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
CCI_2022

> <id>
30578

> <plate>
HYCPK24642

> <well>
N13

> <supplier_cmpd_name>
Galunisertib

> <ctcr_id>
1906

> <supplier_cmpd_id>
HY-13226

> <smiles>
Cc1cccc(n1)c2nn3CCCc3c2c4ccnc5ccc(cc45)C(N)=O

> <pd_targets>
{RIPK2,ACVR1B,MAPK14,TGFBR2,KDR,TGFBR1,BMPR1B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","CMGC protein kinase group","TK protein kinase group","TKL protein kinase RIPK family","TKL protein kinase STKR family","CMGC protein kinase 
MAPK family","Tyrosine protein kinase VEGFR family","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP k
inases)","TK: Tyrosine kinase","Receptor interacting protein kinase (RIPK) family","Receptor serine/threonine kinase (RSTK) family","p38 subfamily","Receptor tyrosine kinases (RTKs)","Type I receptor 
serine/threonine kinases","Type II receptor serine/threonine kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Developmental Biology",Disease,"Signal Transduction","Innate Immune System","Signaling by NODAL","Diseases of signal transduction by growth factor receptors and second messengers","S
ignaling by Receptor Tyrosine Kinases","Signaling by TGFB family members","Toll-like Receptor Cascades","Regulation of signaling by NODAL","Signaling by TGF-beta Receptor Complex in Cancer","Signaling
 by VEGF","Signaling by BMP","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer","VEGFA-VEGFR2 Pathway","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation 
Motif Mutants in Cancer","VEGFR2 mediated cell proliferation","MAP kinase activation","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation o
f the AP-1 family of transcription factors"}

> <broad_targets>
{TGFBR1}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{Galunisertib,700874-72-2,700874722,LY2157299,"LY 2157299",LY-2157299,UNII-3OKH1W5LZE,UNII3OKH1W5LZE,"Galunisertib (LY2157299)",3OKH1W5LZE,ly2157299(galunisertib),"Galunisertib (USAN:INN)",galuniserti
bum,"Galunisertib (USAN)",PubChem22590,GTPL7797,CHEMBL2364611,SCHEMBL129221,T2510,S2230}

> <pdid>
PD003327

> <targets>
{TGF-beta/Smad,TGF-² Receptor}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{10090485}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 F   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 Cl  0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25  9  1  0
M  END
> <name>
CCI_2022

> <id>
30579

> <plate>
HYCPK24642

> <well>
N15

> <supplier_cmpd_name>
SD-208

> <ctcr_id>
757

> <supplier_cmpd_id>
HY-13227

> <smiles>
Fc1ccc(Cl)cc1c2nc(Nc3ccncc3)c4nccnc4n2

> <pd_targets>
{TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGF-beta Receptor Complex in Cancer","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphor
ylation Motif Mutants in Cancer"}

> <broad_targets>
{TGFBR1}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{SD-208,SD208,627536-09-8,627536098,"SD 208",2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,2(5chloro2fluorophenyl)N(pyridin4yl)pteridin4amine,2-(5-chloro-2-fluorophenyl)-N-pyridin-4-ylp
teridin-4-amine,2(5chloro2fluorophenyl)Npyridin4ylpteridin4amine,CHEMBL238125,MFCD11519969,2-(5-Chloro-2-fluorophenyl)pteridin-4-yl)pyridin-4-yl-amine,2(5Chloro2fluorophenyl)pteridin4yl)pyridin4ylamin
e,ALK5,T2109,3269}

> <pdid>
PD012771

> <targets>
{"TGF-beta Receptors","TGFbeta R1",TGFbR1,"TGF-² Receptor"}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{10316032}

$$$$
CCI_2022
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
    2.5741  -12.0007    0.0000 N   0  0
    2.5766  -10.5007    0.0000 C   0  0
    1.2787   -9.7486    0.0000 C   0  0
    1.2811   -8.2486    0.0000 C   0  0
    2.5814   -7.5006    0.0000 C   0  0
    3.8792   -8.2528    0.0000 C   0  0
    3.8768   -9.7528    0.0000 N   0  0
    2.5868   -5.9998    0.0000 C   0  0
    1.2903   -5.2455    0.0000 O   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 N   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 19 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 26  1  0
 34 35  2  0
 35 17  1  0
M  END
> <name>
CCI_2022

> <id>
30580

> <plate>
HYCPK24643

> <well>
F19

> <supplier_cmpd_name>
YM-201636

> <ctcr_id>
1416

> <supplier_cmpd_id>
HY-13228

> <smiles>
Nc1ccc(cn1)C(=O)Nc2cccc(c2)c3nc(N4CCOCC4)c5oc6ncccc6c5n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{371942-69-7,371942697,YM201636,YM-201636,"YM 201636",PubChem22459,cc-386,cc386,MLS006010997,SCHEMBL258416,CHEMBL2178735,CHEBI:91382,AOB1919,DTXSID90433303,EX-A037,EXA037,QCR-257,QCR257,BCPP000006,HMS
3229J15,HMS3295C07,HMS3654F03,AMY23718,BCP01972,ABP000099,MFCD16038303,s1219,ZI,T6110,SY-YM201636,"EMD 524611",524611}

> <pdid>
PD011051

> <targets>
{PIKfyve,"PIKfyve Inhibitor",Autophagy,"Influenza Virus",PI3K}

> <classes>
{Anti-infection,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{9956222}

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 Cl  0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19  7  1  0
 19 15  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30581

> <plate>
HYCPK24639

> <well>
J17

> <supplier_cmpd_name>
LUF6000

> <ctcr_id>
15038

> <supplier_cmpd_id>
HY-13236

> <smiles>
Clc1ccc(Nc2nc3ccccc3c4nc([nH]c24)C5CCCCC5)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13236,LUF6000,LUF6000}

> <pdid>
PD056963

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7912   -3.0068    0.0000 C   0  0
   -9.0915   -3.7547    0.0000 C   0  0
  -10.3894   -3.0027    0.0000 C   0  0
  -10.3870   -1.5027    0.0000 N   0  0
   -9.0868   -0.7547    0.0000 C   0  0
   -7.7889   -1.5067    0.0000 C   0  0
  -11.6896   -3.7506    0.0000 F   0  0
   -2.5952   -6.0101    0.0000 O   0  0
   -2.5973   -7.5110    0.0000 C   0  0
   -1.2991   -8.2641    0.0000 C   0  0
   -1.2991   -9.7641    0.0000 C   0  0
   -0.0001  -10.5141    0.0000 C   0  0
    1.2990   -9.7642    0.0000 C   0  0
    1.2991   -8.2642    0.0000 C   0  0
    0.0000   -7.5141    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
30582

> <plate>
HYCPK24641

> <well>
N3

> <supplier_cmpd_name>
GSK2578215A

> <ctcr_id>
11417

> <supplier_cmpd_id>
HY-13237

> <smiles>
c1cncc(c1)NC(=O)c1c(ccc(c1)c1cc(ncc1)F)OCc1ccccc1

> <pd_targets>
{LRRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase LRRK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Leucine-rich repeat kinase (LRRK) family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Non-Receptor Tyrosine Kinases","Signaling by PTK6","PTK6 promotes HIF1A stabilization"}

> <broad_targets>
{LRRK2}

> <broad_moa>
{"leucine rich repeat kinase inhibitor"}

> <synonyms>
{GSK2578215A,1285515-21-0,1285515210,GSK-2578215A,2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide,2(benzyloxy)5(2fluoropyridin4yl)N(pyridin3yl)benzamide,"LRRK2-kinase inhibitor","LRRK
2kinase inhibitor",UNII-Q641JSF42X,UNIIQ641JSF42X,"Benzamide, 5-(2-fluoro-4-pyridinyl)-2-(phenylmethoxy)-N-3-pyridinyl-","Benzamide, 5(2fluoro4pyridinyl)2(phenylmethoxy)N3pyridinyl",Q641JSF42X,CHEMBL2
204495,5-(,5(,T2240}

> <pdid>
PD012768

> <targets>
{"RIP kinase family","LRRK2 (G2019S)","LRRK2 (WT)",Autophagy,LRRK2,Mitophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{68107965}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -0.2851    2.9666    0.0000 C   0  0
   -1.7758    3.1329    0.0000 O   0  0
   -2.3947    1.7665    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
    1.2218    2.3715    0.0000 C   0  0
    2.5867    1.7495    0.0000 C   0  0
    3.8079    2.6205    0.0000 C   0  0
    5.1749    2.0010    0.0000 N   0  0
    6.3955    2.8742    0.0000 C   0  0
    6.2491    4.3671    0.0000 O   0  0
    7.7624    2.2547    0.0000 C   0  0
    8.9837    3.1257    0.0000 C   0  0
   10.3486    2.5037    0.0000 C   0  0
   10.4924    1.0106    0.0000 C   0  0
   11.8574    0.3886    0.0000 F   0  0
    9.2713    0.1395    0.0000 C   0  0
    7.9063    0.7615    0.0000 N   0  0
    3.6641    4.1136    0.0000 C   0  0
    2.2992    4.7356    0.0000 C   0  0
    1.0780    3.8646    0.0000 C   0  0
   -0.2869    4.4866    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  4 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
30583

> <plate>
HYCPK24641

> <well>
N7

> <supplier_cmpd_name>
LY2886721

> <ctcr_id>
7790

> <supplier_cmpd_id>
HY-13240

> <smiles>
NC1=N[C@]2(COCC2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F

> <pd_targets>
{BACE1}

> <pathway_gtopdb>
{Enzyme,Protease,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AA: Aspartic (A) Peptidases","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins","Amyloid fiber formation"}

> <broad_targets>
{BACE1}

> <broad_moa>
{"beta-secretase inhibitor"}

> <synonyms>
{CHEMBL4303286,HMS3655L04,ZINC114944682,NCGC00346506-01,NCGC0034650601,SW219694-1,SW2196941,S2156,LY2886721}

> <pdid>
PD012767

> <targets>
{Beta-secretase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
{73265271}

$$$$
CCI_2022
  SciTegic11012413012D

 41 42  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 C   0  0
    0.2425   -6.9344    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    1.4840    7.2343    0.0000 F   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.0532    0.4604    0.0000 C   0  0
   -7.3276    3.0437    0.0000 C   0  0
   -7.9360    1.6729    0.0000 C   0  0
    6.3536    1.6499    0.0000 C   0  0
    6.3536    0.1499    0.0000 S   0  0
    6.3536   -1.3501    0.0000 O   0  0
    5.0543   -0.5997    0.0000 O   0  0
    7.6529   -0.5997    0.0000 O   0  0
   11.4536    1.6499    0.0000 C   0  0
   11.4536    0.1499    0.0000 S   0  0
   11.4536   -1.3501    0.0000 O   0  0
   10.1543   -0.5997    0.0000 O   0  0
   12.7529   -0.5997    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 18 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 38 41  2  0
M  END
> <name>
CCI_2022

> <id>
30584

> <plate>
HYCPK24644

> <well>
D11

> <supplier_cmpd_name>
Ralimetinib dimesylate

> <ctcr_id>
6238

> <supplier_cmpd_id>
HY-13241

> <smiles>
CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C.C[S](O)(=O)=O.C[S](O)(=O)=O

> <pd_targets>
{MAPK14,MAPK11}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CCG-270240,CCG270240,BCP9000872,LY2228820,862507-23-1,862507231,"Ralimetinib Mesylate","LY2228820 diMesylate","Ralimetinib dimesylate",UNII-QUW7B71FO9,UNIIQUW7B71FO9,"862507-23-1 (mesylate)","8625072
31 (mesylate)","LY 2228820",QUW7B71FO9,"Ralimetinib mesylate (USAN)",LY-2228820,"LY2228820 2MsOH",cc-430,cc430,SCH,T6047,S1494}

> <pdid>
PD016528

> <targets>
{"p38 MAPK",Apoptosis,Autophagy}

> <classes>
{MAPK,Apoptosis,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{11570805}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    7.7931   -3.0140    0.0000 C   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6199    3.9798    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 O   0  0
    7.7840   -6.0157    0.0000 C   0  0
    7.7817   -7.5157    0.0000 C   0  0
    9.0795   -8.2678    0.0000 C   0  0
   10.3798   -7.5199    0.0000 C   0  0
   11.6776   -8.2719    0.0000 F   0  0
   10.3822   -6.0199    0.0000 C   0  0
    9.0844   -5.2678    0.0000 C   0  0
    6.4808   -8.2640    0.0000 C   0  0
    5.1825   -7.5128    0.0000 F   0  0
    6.4789   -9.7640    0.0000 F   0  0
    5.1809   -9.0126    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  9  1  0
 24 19  1  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 28 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
30585

> <plate>
HYCPK24645

> <well>
N14

> <supplier_cmpd_name>
Taladegib

> <ctcr_id>
11673

> <supplier_cmpd_id>
HY-13242

> <smiles>
CN(C1CCN(CC1)c1nnc(c2ccnn2C)c2ccccc12)C(=O)c1c(cc(F)cc1)C(F)(F)F

> <pd_targets>
{SMO}

> <pathway_gtopdb>
{"Membrane receptor","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{"Organelle biogenesis and maintenance","Cilium Assembly","Cargo trafficking to the periciliary membrane","BBSome-mediated cargo-targeting to cilium"}

> <broad_targets>
{DHH,IHH,SMO}

> <broad_moa>
{"smoothened receptor antagonist"}

> <synonyms>
{Taladegib,1258861-20-9,1258861209,LY2940680,LY-2940680,UNII-QY8BWX1LJ5,UNIIQY8BWX1LJ5,"Taladegib (LY2940680)","LY 2940680",QY8BWX1LJ5,"1258861-20-9 (free base)","1258861209 (free base)","Taladegib (U
SAN:INN)","Taladegib (USAN/INN)",cc-431,cc431,MLS006011066,LY-2940680(Taladegib),LY2940680(Taladegib),SCHEMBL2128615,CHEMBL2,T2666}

> <pdid>
PD012766

> <targets>
{Smoothened,Smo}

> <classes>
{GPCR/G Protein,Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{49848070}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    8.5440   -1.7998    0.0000 C   0  0
    9.3008   -3.0949    0.0000 C   0  0  2  0  0  0
   10.8008   -3.0866    0.0000 O   0  0
    8.5568   -4.3983    0.0000 C   0  0
    9.3135   -5.6934    0.0000 O   0  0
    7.0560   -4.4066    0.0000 N   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 N   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  2  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
  9 34  1  0
 34 35  1  0
 35  6  1  0
M  END
> <name>
CCI_2022

> <id>
30586

> <plate>
HYCPK24643

> <well>
F17

> <supplier_cmpd_name>
Apitolisib

> <ctcr_id>
7517

> <supplier_cmpd_id>
HY-13246

> <smiles>
C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5)CC1

> <pd_targets>
{PIK3CA,PIK3C3,PIK3CD,PIK3CG,SYK,PIK3C2B,PRKDC,PIK3CB,FGR,MAP3K9,MTOR,PIK3C2A,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","TKL protein kinase group","Tyrosine protein kinase Syk family","Atypical protein kinase PIKK fami
ly","Tyrosine protein kinase Src family","TKL protein kinase MLK family","TKL protein kinase MLK subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol 3-ki
nase family","TK: Tyrosine kinase","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TKL: Tyrosine kinase-like","Non-receptor tyrosine
 kinases (nRTKs)","Other PIKK family kinases","Mixed Lineage Kinase (MLK) family","FRAP subfamily","Syk family","Src family","MLK subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System",Metabolism,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Ty
rosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","Infectious disease","Innate Immune System","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by 
Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Leishmania infection","Cytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway","Signaling by FGFR1 in dis
ease","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Leishmania parasite growth and survival","STING mediated induction of host immune respon
ses","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","Anti-inflammator
y response favouring Leishmania parasite infection","IRF3-mediated induction of type I IFN","Regulation of TP53 Activity","Synthesis of PIPs at the early endosome membrane","Signaling by cytosolic FGF
R1 fusion mutants","PI3K Cascade","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{FGR,MAP3K9,MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG,SYK}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{"DC0980 (RG7422",Apitolisib,1032754-93-0,1032754930,GDC-0980,GDC0980,RG7422,"GNE 390","GDC 0980",UNII-1C854K1MIJ,UNII1C854K1MIJ,"GDC-0980 (RG7422)","GDC0980 (RG7422)","Apitolisib (GDC-0980, RG7422)",
"Apitolisib (GDC0980, RG7422)","RG 7422","GDC-0980 (Apitolisib)","GDC0980 (Apitolisib)",1C854K1MIJ,CHEMBL1922094,RG-7422,C23H30N8O3S,"GNE 390; GDC 0980;",T1916,S2696}

> <pdid>
PD010882

> <targets>
{mTOR,PI3K,Apoptosis}

> <classes>
{Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{25254071}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5496   -4.4224    0.0000 C   0  0
   -1.7974   -5.7210    0.0000 C   0  0
   -2.4136   -7.0746    0.0000 C   0  0
   -3.8816   -7.3829    0.0000 C   0  0
   -1.2954   -8.0744    0.0000 N   0  0
    0.0010   -7.3198    0.0000 N   0  0
   -0.3160   -5.8537    0.0000 C   0  0
    0.6771   -4.7296    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.3452   -0.0184    0.0000 O   0  0
   -4.8823   -2.5608    0.0000 N   0  0
   -6.3600   -2.3927    0.0000 C   0  0
   -6.9656   -3.7650    0.0000 C   0  0  2  0  0  0
   -8.4318   -4.0817    0.0000 O   0  0
   -5.8476   -4.7650    0.0000 C   0  0
   -4.5510   -4.0107    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 17  2  0
 22 23  1  0
 15 24  2  0
 24 12  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
30587

> <plate>
HYCPK24644

> <well>
O4

> <supplier_cmpd_name>
AR-C155858

> <ctcr_id>
15735

> <supplier_cmpd_id>
HY-13248

> <smiles>
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)n[nH]c3C)c2C(=O)N4C[C@H](O)CO4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13248,AR-C155858,AR-C155858}

> <pdid>
PD069581

> <targets>
{Monocarboxylate Transporter}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5617   -2.9798    0.0000 O   0  0
    1.2626   -2.2300    0.0000 C   0  0
   -0.0361   -2.9805    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 Cl  0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 F   0  0
    2.5629    0.0216    0.0000 C   0  0
    3.8632   -0.7278    0.0000 C   0  0
    5.1516    0.0428    0.0000 C   0  0
    6.4623   -0.6867    0.0000 C   0  0
    6.4859   -2.1865    0.0000 C   0  0
    5.1988   -2.9568    0.0000 C   0  0
    5.2193   -4.4575    0.0000 N   0  0
    3.9304   -5.2265    0.0000 C   0  0
    3.8107   -6.7089    0.0000 S   0  0
    2.3474   -7.0387    0.0000 C   0  0
    1.5816   -5.7490    0.0000 C   0  0
    2.5715   -4.6220    0.0000 N   0  0
    3.8881   -2.2274    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 24 31  2  0
 31 20  1  0
M  END
> <name>
CCI_2022

> <id>
30588

> <plate>
HYCPK24641

> <well>
N12

> <supplier_cmpd_name>
MK-5108

> <ctcr_id>
1373

> <supplier_cmpd_id>
HY-13252

> <smiles>
OC(=O)C1(CCC(CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3

> <pd_targets>
{AURKA,AURKC,AURKB,INCENP}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{"K5108 (VX689",MK-5108,MK5108,1010085-13-8,1010085138,VX-689,VX689,"MK 5108","MK-5108 (VX-689)","MK5108 (VX689)",UNII-H8J407531S,UNIIH8J407531S,CHEMBL3600873,H8J407531S,"VX 689",MK-5198,MK5198,C22H21
ClFN3O3S,cc-619,cc619,MLS006011047,GTPL8061,SCHEMBL1501371,SCHEMBL1501374,CHEMBL3182444,EX-A093,EXA093,CHEBI:125340,T6068,S2770}

> <pdid>
PD003211

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{24748204}

$$$$
CCI_2022
  SciTegic11012413012D

 37 42  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -2.5765    7.5048    0.0000 O   0  0
   -1.2731    8.2489    0.0000 C   0  0
    0.0208    7.4899    0.0000 N   0  0
    1.3250    8.2309    0.0000 C   0  0
    1.3354    9.7309    0.0000 C   0  0
    0.0416   10.4898    0.0000 C   0  0
   -1.2626    9.7488    0.0000 C   0  0
   -2.5571   10.5082    0.0000 C   0  0
   -3.8625    9.7693    0.0000 C   0  0
   -5.1552   10.5304    0.0000 C   0  0
   -5.1424   12.0303    0.0000 N   0  0
   -3.8370   12.7692    0.0000 C   0  0
   -3.8243   14.2692    0.0000 N   0  0
   -2.5444   12.0082    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
 15 30  1  0
 30 31  2  0
 31 12  1  0
 10 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37  7  1  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
30589

> <plate>
HYCPK24641

> <well>
J4

> <supplier_cmpd_name>
AMG 900

> <ctcr_id>
3938

> <supplier_cmpd_id>
HY-13253

> <smiles>
Cc1csc(c1)c2nnc(Nc3ccc(Oc4ncccc4c5ccnc(N)n5)cc3)c6ccccc26

> <pd_targets>
{AURKC,AURKB,AURKA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53
","Mitotic Anaphase","Regulation of TP53 Activity","Separation of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{AMG-900,AMG900,"AMG 900",945595-80-2,945595802,UNII-9R2G075611,UNII9R2G075611,9R2G075611,ZINC43208325,cc-2,cc2,MLS006011192,SCHEMBL503564,C28H21N7OS,GTPL8060,CHEMBL2140408,AMG900/AMG-900,AMG900/AMG90
0,DTXSID90241526,HMS3656H17,BCP02552,EX-A1793,EXA1793,ABP000946,BDBM50466803,NSC761069,NSC799331,T6380,S2719}

> <pdid>
PD003228

> <targets>
{"Aurora Kinase"}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24856041}

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    6.4921   -0.7442    0.0000 C   0  0
    5.1949   -1.4973    0.0000 O   0  0
    5.1975   -2.9981    0.0000 C   0  0
    6.4981   -3.7455    0.0000 O   0  0
    3.8995   -3.7516    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    5.2002   -6.0029    0.0000 C   0  0
    5.2012   -7.5037    0.0000 C   0  0
    6.5009   -8.2541    0.0000 N   0  0
    6.5019   -9.7549    0.0000 C   0  0
    5.2031  -10.5053    0.0000 N   0  0
    7.8009  -10.5049    0.0000 N   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  END
> <name>
CCI_2022

> <id>
30590

> <plate>
HYCPK24638

> <well>
B5

> <supplier_cmpd_name>
TAME

> <ctcr_id>
5441

> <supplier_cmpd_id>
HY-13255

> <smiles>
COC(=O)C(CCCNC(N)=N)N[S](=O)(=O)c1ccc(C)cc1

> <pd_targets>
{F2}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor VIII causes hemophilia A","Defective F8 cleavage by thrombin"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Probes1_000325,Probes1000325,Probes1-000325,"Probes1 000325",Probes2_000471,Probes2000471,Probes2-000471,"Probes2 000471",CBDivE_015738,CBDivE015738,CBDivE-015738,"CBDivE 015738",MLS006011711,CHEMBL3
52135,SCHEMBL2853451,HMS3655L12,BCP02395,AKOS024288025,MCULE-7328973651,MCULE7328973651,SMR004703436,"Arginine, N(2)-p-toluenesulfonyl-, methyl ester","Arginine, N(2)ptoluenesulfonyl, methyl ester",A8
43455,T1731,S2225,"TOS-ARG-OME hydrochloride",TAME}

> <pdid>
PD010816

> <targets>
{E3 Ligase,APC}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{416661}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.7882   -3.0088    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2941   -3.7521    0.0000 C   0  0
   -0.0063   -4.4998    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  3  0
  4 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
30591

> <plate>
HYCPK24639

> <well>
M21

> <supplier_cmpd_name>
Degrasyn

> <ctcr_id>
850

> <supplier_cmpd_id>
HY-13264

> <smiles>
CCCC(NC(=O)C(=Cc1cccc(Br)n1)C#N)c2ccccc2

> <pd_targets>
{USP9X,UCHL1,USP5}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C19 family","Cysteine protease C12 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C12: Ubiquitin C-terminal hydrolase","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",Deubiquitination,"Transcriptiona
l activity of SMAD2/SMAD3:SMAD4 heterotrimer","UCH proteinases","Ub-specific processing proteases","Downregulation of SMAD2/3:SMAD4 transcriptional activity"}

> <broad_targets>
{JAK2,UCHL5,USP14,USP9X}

> <broad_moa>
{"deubiquitinase inhibitor"}

> <synonyms>
{CHEMBL2138527,HMS3655P14,BCP02590,T6300,S2243,Degrasyn,WP1130,"Degrasyn (WP1130)"}

> <pdid>
PD003660

> <targets>
{DUB,Bcr-Abl}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{72757535}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 S   0  0
   -1.2649   -2.2533    0.0000 O   0  0
   -2.5776   -4.5353    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 F   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 14 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
  5 28  1  0
M  END
> <name>
CCI_2022

> <id>
30592

> <plate>
HYCPK24646

> <well>
C16

> <supplier_cmpd_name>
BMS-707035

> <ctcr_id>
1577

> <supplier_cmpd_id>
HY-13269

> <smiles>
CN1C(=O)C(=C(N=C1N2CCCC[S]2(=O)=O)C(=O)NCc3ccc(F)cc3)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{EX-A2383,EXA2383,ZINC3842433,ABP000916,s1366,BCP9000435,BMS-707035,BMS707035,729607-74-3,729607743,"BMS 707035",UNII-7PR4P7YOKT,UNII7PR4P7YOKT,7PR4P7YOKT,"HIV Integrase Inhibitor",CHEMBL486226,SCHEMB
L6095261,BCPP000324,HMS3654F19,BCP02412,CCG-268769,CCG268769,CS-0493,CS0493,NCGC00346512-01,NCGC0034651201,NCGC0034,T6420,S1366}

> <pdid>
PD011013

> <targets>
{Integrase,HIV,HIV Integrase}

> <classes>
{Microbiology,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54682040}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 N   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 N   0  0
   -2.6113    7.5082    0.0000 C   0  0
   -1.3164    8.2655    0.0000 C   0  0
   -1.3247    9.7655    0.0000 C   0  0
   -2.6279   10.5083    0.0000 C   0  0
   -2.6362   12.0083    0.0000 O   0  0
   -3.9227    9.7511    0.0000 C   0  0
   -3.9144    8.2511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
30593

> <plate>
HYCPK24642

> <well>
J12

> <supplier_cmpd_name>
ABT-751

> <ctcr_id>
2328

> <supplier_cmpd_id>
HY-13270

> <smiles>
COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2Nc3ccc(O)cc3

> <pd_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{ABT-751,ABT751,"ABT 751",141430-65-1,141430651,"141430 65 1",E-7010,E7010,"E 7010","ABT-751 (E7010)","ABT751 (E7010)","ABT 751 (E7010)",UNII-WDT5V5OB9F,UNIIWDT5V5OB9F,"UNII WDT5V5OB9F",WDT5V5OB9F,CHE
MBL20684,N-(2-((4-HYDROXYPHENYL)AMINO)-3-PYRIDYL)-,N(2((4HYDROXYPHENYL)AMINO)3PYRIDYL),T1758,S1165}

> <pdid>
PD011108

> <targets>
{Microtubule Associated,Autophagy,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Autophagy,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{3035714}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
30594

> <plate>
HYCPK24645

> <well>
M21

> <supplier_cmpd_name>
Dacomitinib

> <ctcr_id>
7526

> <supplier_cmpd_id>
HY-13272

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4

> <pd_targets>
{EGFR,ERBB2,LCK,ERBB4,SRC,ERBB3,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Src family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Neuronal System","Immune System","Signaling by GPCR","Nervous system development","Infectious disease","Transmission across Chemical Synapses","
Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","GPCR downstream signalling","Axon guidance","HIV Infection","Neurotransmitter receptors and postsynaptic signal transmiss
ion","Signaling by NTRKs","Signaling by Interleukins","G alpha (q) signalling events","Semaphorin interactions","Host Interactions of HIV factors","Activation of NMDA receptors and postsynaptic events
","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pat
hogenesis","Post NMDA receptor activation events","Signalling to ERKs","Interleukin-15 signaling","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Nef-mediat
es down modulation of cell surface receptors by recruiting them to clathrin adapters","Long-term potentiation","Signalling to RAS","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{PF299,Q-4059,Q4059,J-500784,J500784,Q17130597,"PF-299804 (Dacomitinib PF-00299804)","PF299804 (Dacomitinib PF00299804)",Dacomitinib,1110813-31-4,1110813314,PF299804,"Dacomitinib (PF299804, PF299)",PF
-00299804,PF00299804,Vizimpro,UNII-2XJX250C20,UNII2XJX250C20,"Dacomitinib (PF299804)",pf00299804,2XJX250C20,"PF 002998",T2483,S2727,"Dacomitinib (PF299804,PF-00299804)"}

> <pdid>
PD010693

> <targets>
{EGFR,Apoptosis}

> <classes>
{Apoptosis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11511120}

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
   11.4915   -4.5069    0.0000 H   0  3
    8.9915   -4.5069    0.0000 Cl  0  5
   -3.8983   -9.7601    0.0000 C   0  0
   -2.6003  -10.5119    0.0000 C   0  0
   -1.2990   -9.7642    0.0000 C   0  0
    0.0001  -10.5141    0.0000 C   0  0
    1.2991   -9.7641    0.0000 C   0  0
    1.2991   -8.2640    0.0000 C   0  0
    2.5973   -7.5109    0.0000 O   0  0
    2.5952   -6.0101    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -7.5141    0.0000 C   0  0
   -1.2990   -8.2642    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 23  1  0
 30 31  2  0
 31 20  1  0
  8 32  1  0
 32 33  2  0
 33  5  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
30595

> <plate>
HYCPK24637

> <well>
M3

> <supplier_cmpd_name>
JTC-801

> <ctcr_id>
3850

> <supplier_cmpd_id>
HY-13274

> <smiles>
[H+].[Cl-].CCc1ccc(OCc2ccccc2C(=O)Nc3ccc4nc(C)cc(N)c4c3)cc1

> <pd_targets>
{OPRK1,MAPT,FFP,OPRL1,RORC,OPRM1,OPRD1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Transcription factor","Family A G protein-coupled receptor",Transferase,"Nuclear receptor","Peptide receptor (family A GPCR)","Nuclear hormone re
ceptor subfamily 1","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Opioid receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Opioid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Signal Transduction","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Signaling by GPCR","Generic Transcription Pathway"
,"Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","GPCR downstream signalling","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsynapt
ic events","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","G alpha (i) signalling events","MECP2 regulates neuronal receptors and channels","Post NMDA receptor activation
 events","Peptide ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Opioid Signalling","Activation of AMPK downstream of NMDARs","G-protein activation"}

> <broad_targets>
{OPRL1}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{TC80,JTC-801,JTC801,244218-51-7,244218517,"JTC 801","JTC-801 HCl","JTC801 HCl",UNII-7I21WLZ2FP,UNII7I21WLZ2FP,TCMDC-125882,TCMDC125882,7I21WLZ2FP,MFCD06198707,"244218-51-7 (free base).","244218517 (f
ree base).",C26H26ClN3O2,cc-187,cc187,MLS006011235,CHEMBL531742,SCHEMBL2240337,DTXSID10415525,EX-A084,EXA084,AOB33759,BCP02544,ABP000782,s272,S2722}

> <pdid>
PD048896

> <targets>
{Opioid Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{5311339}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
   -0.4233    4.2837    0.0000 C   0  0
   -1.8614    3.8572    0.0000 C   0  0
   -2.9498    4.8893    0.0000 N   0  0
   -2.6002    6.3480    0.0000 C   0  0
   -1.1621    6.7745    0.0000 C   0  0
   -0.0736    5.7424    0.0000 C   0  0
    1.3661    6.1662    0.0000 N   0  0
    2.4537    5.1320    0.0000 C   0  0
    3.8933    5.5535    0.0000 C   0  0
    4.9781    4.5176    0.0000 C   0  0
    4.6234    3.0602    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.0990    3.6745    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
30596

> <plate>
HYCPK24637

> <well>
F6

> <supplier_cmpd_name>
IRAK inhibitor 1

> <ctcr_id>
13655

> <supplier_cmpd_id>
HY-13275

> <smiles>
C1CNCCC1NC2=CC=CC(=N2)C3=CN=C4N3C=CC=C4

> <pd_targets>
{IRAK4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase IRAK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Interleukin-1 receptor-associated kinase (IRAK) family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor TLR6:TLR2 Cascade","MyD88:MAL(TIRAP) cascade initiated on plasma membran
e"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IRAK inhibitor 1",1042224-63-4,1042224634,CHEMBL258004,"6-imidazo(1,2-a)pyridin-3-yl-N-piperidin-4-ylpyridin-2-amine","6imidazo(1,2a)pyridin3ylNpiperidin4ylpyridin2amine",SCHEMBL18427792,DTXSID60659
159,BCP30783,EX-A3209,EXA3209,3743AH,BDBM50240128,ZINC29045411,CS-0603,CS0603,NCGC00379036-01,NCGC0037903601,HY-13275,HY13275,W-5872,W5872,6-Imid,6Imid,T5094}

> <pdid>
PD012702

> <targets>
{IRAK-4,IRAK}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{44449078}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 O   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 14 22  2  0
 22 23  1  0
 23  8  1  0
 23 11  1  0
M  END
> <name>
CCI_2022

> <id>
30597

> <plate>
HYCPK24637

> <well>
F8

> <supplier_cmpd_name>
IRAK inhibitor 2

> <ctcr_id>
14681

> <supplier_cmpd_id>
HY-13276

> <smiles>
Oc1ccc(cc1)c2cnc3ccc(NCc4occc4)nn23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13276,"IRAK inhibitor 2","IRAK inhibitor 2"}

> <pdid>
PD012912

> <targets>
{IRAK}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 50  0  0  1  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.2277   -2.6533    0.0000 N   0  0
   -6.3391   -3.6607    0.0000 N   0  0
   -7.6398   -2.9152    0.0000 C   0  0
   -9.0648   -3.3835    0.0000 C   0  0
  -10.1829   -2.3835    0.0000 C   0  0
   -9.8759   -0.9153    0.0000 C   0  0
   -8.4509   -0.4470    0.0000 C   0  0
   -7.3328   -1.4470    0.0000 C   0  0
  -10.9945    0.0852    0.0000 C   0  0
  -10.6853    1.5530    0.0000 C   0  0
  -11.8018    2.5548    0.0000 C   0  0
  -13.2276    2.0887    0.0000 C   0  0
  -13.5369    0.6210    0.0000 C   0  0
  -12.4204   -0.3808    0.0000 C   0  0
  -12.7329   -1.8487    0.0000 O   0  0
  -14.1602   -2.3129    0.0000 C   0  0
  -14.4726   -3.7800    0.0000 F   0  0
  -15.2749   -1.3092    0.0000 F   0  0
  -15.5869   -2.7761    0.0000 F   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1884    2.6409    0.0000 C   0  0  2  0  0  0
   -4.6235    3.0601    0.0000 C   0  0
   -4.9782    4.5176    0.0000 C   0  0
   -3.8933    5.5535    0.0000 C   0  0  1  0  0  0
   -4.2480    7.0110    0.0000 O   0  0
   -2.4538    5.1320    0.0000 C   0  0
   -2.0991    3.6745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 16 38  1  0
 38 12  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 45 39  1  0
M  END
> <name>
CCI_2022

> <id>
30598

> <plate>
HYCPK24637

> <well>
F10

> <supplier_cmpd_name>
IRAK inhibitor 4 (trans)

> <ctcr_id>
14669

> <supplier_cmpd_id>
HY-13278A

> <smiles>
CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc3n[nH]c4ccc(cc34)c5ccccc5OC(F)(F)F)n2[C@@H]6CC[C@@H](O)CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13278A,"IRAK inhibitor 4 (trans)","IRAK inhibitor 4 (trans)"}

> <pdid>
PD101734

> <targets>
{IRAK}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 S   0  0
   -0.7536    5.2860    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -3.1320    6.4515    0.0000 C   0  0
   -3.9219    7.7267    0.0000 C   0  0
   -3.2125    9.0483    0.0000 N   0  0
   -1.7132    9.0948    0.0000 C   0  0
   -0.9233    7.8196    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
    1.6265    6.5039    0.0000 C   0  0
    1.1199    7.9105    0.0000 C   0  0
    2.0885    9.0558    0.0000 C   0  0
    3.5647    8.7895    0.0000 N   0  0
    4.0722    7.3780    0.0000 C   0  0
    3.1036    6.2327    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6374    3.3926    0.0000 C   0  0
    3.0562    1.9577    0.0000 C   0  0
    4.5135    1.6025    0.0000 C   0  0
    5.5498    2.6871    0.0000 N   0  0
    5.1286    4.1268    0.0000 C   0  0
    3.6713    4.4819    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 23  1  0
 23  7  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
30599

> <plate>
HYCPK24645

> <well>
F6

> <supplier_cmpd_name>
GANT 58

> <ctcr_id>
15800

> <supplier_cmpd_id>
HY-13282

> <smiles>
c1cc(ccn1)c2sc(c3ccncc3)c(c4ccncc4)c2c5ccncc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 75503",HY-13282,"GANT 58","GANT 58"}

> <pdid>
PD012910

> <targets>
{Gli}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    7.7905   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -1.3661   -6.1662    0.0000 O   0  0
    0.0736   -5.7424    0.0000 C   0  0
    1.1606   -6.7761    0.0000 F   0  0
    0.4258   -4.2843    0.0000 F   0  0
    1.5123   -5.3181    0.0000 F   0  0
   -2.0990   -3.6745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 10  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 29  2  0
 29 19  1  0
M  END
> <name>
CCI_2022

> <id>
30600

> <plate>
HYCPK24645

> <well>
A11

> <supplier_cmpd_name>
SGI-1776

> <ctcr_id>
862

> <supplier_cmpd_id>
HY-13287

> <smiles>
CN1CCC(CC1)CNc2ccc3ncc(n3n2)c4cccc(OC(F)(F)F)c4

> <pd_targets>
{PIM2,PIM1,KCNH2,PIM3,YES1,FLT3,HASPIN}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CAMK protein kinase group","Voltage-gated potassium channel","TK protein kinase group","Other protein ki
nase group","CAMK protein kinase PIM family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Other protein kinase Haspin family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","Receptor kinases"
,"PIM family","Voltage-gated potassium channels","TK: Tyrosine kinase","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Haspin family","Src family","
Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Muscle contraction","Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Cardiac conduction","Infectious disease","Signaling by Receptor 
Tyrosine Kinases","FLT3 signaling in disease","Phase 3 - rapid repolarisation","Leishmania infection","Signaling by Insulin receptor","Signaling by FLT3 ITD and TKD mutants","Leishmania parasite growt
h and survival","Insulin receptor signalling cascade","STAT5 activation downstream of FLT3 ITD mutants","Anti-inflammatory response favouring Leishmania parasite infection","IRS-mediated signalling","
FCGR3A-mediated IL10 synthesis","PI3K Cascade"}

> <broad_targets>
{FLT3,PIM1,PIM2,PIM3}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{SGI-1776,SGI1776,1025065-69-3,1025065693,"SGI-1776 free base","SGI1776 free base","SGI 1776",UNII-72AUA0603W,UNII72AUA0603W,CHEMBL1952329,72AUA0603W,CHEMBL1952141,"SGI 1776 free base",cc-574,cc574,ML
S006011076,SCHEMBL102498,GTPL8784,CHEBI:95061,AOB2259,DTXSID10647329,QCR-216,QCR216,HMS3655P08,HMS3672I15,HMS,T3078,S2198}

> <pdid>
PD010831

> <targets>
{Pim,Apoptosis,Autophagy}

> <classes>
{JAK/STAT,Apoptosis,Autophagy,JAK/STAT Signaling}

> <pubchem_cids>
{24795070}

$$$$
CCI_2022
  SciTegic11012413012D

 51 57  0  0  0  0            999 V2000
   11.6839   -5.2737    0.0000 C   0  0
   11.6905   -3.7738    0.0000 N   0  0
   10.3938   -3.0180    0.0000 C   0  0
    9.0905   -3.7623    0.0000 C   0  0
    9.0825   -5.2631    0.0000 C   0  0
   10.3760   -6.0227    0.0000 C   0  0
   10.3648   -7.5227    0.0000 C   0  0
    9.0603   -8.2631    0.0000 C   0  0
    9.0461   -9.7639    0.0000 O   0  0
    7.7398  -10.5028    0.0000 S   0  0
    6.4477   -9.7410    0.0000 O   0  0
    7.7533   -9.0029    0.0000 O   0  0
    7.7256  -12.0036    0.0000 C   0  0
    9.0175  -12.7658    0.0000 C   0  0
    9.0033  -14.2657    0.0000 C   0  0
    7.6973  -15.0034    0.0000 C   0  0
    6.4054  -14.2412    0.0000 C   0  0
    5.0993  -14.9789    0.0000 C   0  0
    3.8074  -14.2166    0.0000 N   0  0
    3.8216  -12.7167    0.0000 C   0  0
    5.1277  -11.9790    0.0000 C   0  0
    6.4195  -12.7413    0.0000 C   0  0
    7.7668   -7.5034    0.0000 C   0  0
    7.7779   -6.0035    0.0000 C   0  0
   10.3974   -1.5172    0.0000 C   0  0
   11.6984   -0.7707    0.0000 O   0  0
    9.0998   -0.7629    0.0000 N   0  0
    9.1012    0.7371    0.0000 C   0  0
    7.8028    1.4883    0.0000 C   0  0
    6.5031    0.7396    0.0000 N   0  0
    6.5017   -0.7604    0.0000 C   0  0
    7.8000   -1.5117    0.0000 C   0  0
    5.2041    1.4912    0.0000 C   0  0
    5.2031    2.9912    0.0000 C   0  0
    3.9036    3.7404    0.0000 C   0  0
    2.6050    2.9896    0.0000 C   0  0
    2.6060    1.4896    0.0000 C   0  0
    3.9055    0.7404    0.0000 C   0  0
   12.9938   -3.0295    0.0000 S   0  0
   13.0004   -1.5295    0.0000 O   0  0
   11.6982   -2.2736    0.0000 O   0  0
   14.2905   -3.7852    0.0000 C   0  0
   14.2843   -5.2852    0.0000 C   0  0
   15.5803   -6.0405    0.0000 C   0  0
   16.8824   -5.2958    0.0000 C   0  0
   16.8885   -3.7958    0.0000 C   0  0
   18.1906   -3.0511    0.0000 C   0  0
   18.1967   -1.5512    0.0000 N   0  0
   16.9008   -0.7959    0.0000 C   0  0
   15.5987   -1.5405    0.0000 C   0  0
   15.5925   -3.0405    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
  3 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
  2 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 42  1  0
 51 46  1  0
M  END
> <name>
CCI_2022

> <id>
30601

> <plate>
HYCPK24641

> <well>
E3

> <supplier_cmpd_name>
KN-62

> <ctcr_id>
1792

> <supplier_cmpd_id>
HY-13290

> <smiles>
CN(C(Cc1ccc(O[S](=O)(=O)c2cccc3cnccc23)cc1)C(=O)N4CCN(CC4)c5ccccc5)[S](=O)(=O)c6cccc7cnccc67

> <pd_targets>
{AMPC,P2X7,RORC,CAMK2D,CAMK2A,P2RX4,P2RX7,HTT,LMNA,MAPT,NS1,FTL,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Transcription factor","Unclassified protein","Other nuclear protein","Other cytosolic protein",Hydrolase,"Ligand-gated ion channel","Nuclear receptor",Kinase,Protease,Oxidoreduc
tase,"P2X receptor","Nuclear hormone receptor subfamily 1","Protein Kinase","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","CAMK protein kinase group","Cysteine protease CA clan","
Nuclear hormone receptor subfamily 1 group F member 3","CAMK protein kinase CAMK2 family","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","1F. Retinoic acid-related orphans","CAMK: Calcium/calmodulin-dependent protein kinases
","P2X receptors","CAMK2 family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Disease,"Cell Cycle","Vesicle-mediated transport",Metabolism,"RNA Polymerase II Transcription","Transmission across Chemical Synapses","Infectious 
disease",Mitotic,"Membrane Trafficking","Biological oxidations","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","M Phase","tran
s-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Cell recruitment (pro-inflamma
tory response)","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","RUNX3 Regulates Immune Response and Cell Migration","P
ost NMDA receptor activation events","Purinergic signaling in leishmaniasis infection","Regulation of MECP2 expression and activity","Mitotic Anaphase","CREB1 phosphorylation through NMDA receptor-med
iated activation of RAS signaling","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Ras activation upon Ca2+ influx through NMDA receptor","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{AKT1,CAMK2A,CHEK1,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,P2RX7,PRKCA,ROCK1,RPS6KB1,SGK1}

> <broad_moa>
{"calcium/calmodulin dependent protein kinase inhibitor","purinergic receptor antagonist"}

> <synonyms>
{N6,CHEMBL130321,BiomolKI_000040,BiomolKI000040,BiomolKI-000040,"BiomolKI 000040",ACMC-20c5c5,ACMC20c5c5,BiomolKI2_000048,BiomolKI2000048,BiomolKI2-000048,"BiomolKI2 000048",BMK1-E4,BMK1E4,BSPBio_0011
81,BSPBio001181,BSPBio-001181,"BSPBio 001181",KBioGR_000521,KBioGR000521,KBioGR-000521,"KBioGR 000521",KBioSS_000521,KBioSS000521,KBioSS-000521,"KBioSS 000521",SCHEMBL1982403,CHEBI:91888,KBio2_000521,
KBio2000521,KBio2-000521,"KBio2 000521",KBio2_003089,KBio2003089,KBio2-003089,"KBio2 003089",KBio2_005657,KBio2005657,KBio2-005657,"KBio2 005657",KBio3_000941,KBio3000941,KBio3-000941,"KBio3 000941",K
Bio3_000942,KBio3000942,KBio3-000942,"KBio3 000942",BRD7136,DTXSID70925812,Bio2_000421,Bio2000421,Bio2-000421,"Bio2 000421",Bio2_000901,Bio2000901,Bio2-000901,"Bio2 000901",HM,T2694,SY-KN-62,EI-230,KN
-62}

> <pdid>
PD010322

> <targets>
{"CaMK II","CaM Kinase"}

> <classes>
{}

> <pubchem_cids>
{3838}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   14.1555    4.2273    0.0000 O   0  0
   13.6898    2.8015    0.0000 C   0  0
   14.6926    1.6849    0.0000 C   0  0
   14.2245    0.2597    0.0000 C   0  0
   15.2245   -0.8582    0.0000 C   0  0
   16.6927   -0.5512    0.0000 C   0  0
   17.1609    0.8739    0.0000 C   0  0
   18.6292    1.1809    0.0000 C   0  0
   19.0974    2.6060    0.0000 C   0  0
   18.0973    3.7240    0.0000 C   0  0
   16.6291    3.4169    0.0000 C   0  0
   16.1609    1.9919    0.0000 C   0  0
   12.2237    2.4927    0.0000 C   0  0
   11.1094    3.4957    0.0000 C   0  0
   11.1094    4.9957    0.0000 C   0  0
    9.8103    5.7457    0.0000 C   0  0
    8.5113    4.9957    0.0000 C   0  0
    8.5113    3.4957    0.0000 C   0  0
    7.3018    2.5292    0.0000 O   0  0
    7.4586    1.0374    0.0000 C   0  0
    8.8289    0.4273    0.0000 C   0  0  1  0  0  0
    8.9350   -1.0701    0.0000 C   0  0
    7.6919   -1.9111    0.0000 N   0  0
    7.7957   -3.4075    0.0000 C   0  0
    6.5517   -4.2457    0.0000 C   0  0
    5.2038   -3.5874    0.0000 O   0  0
    5.1000   -2.0910    0.0000 C   0  0
    6.3440   -1.2529    0.0000 C   0  0
   10.1218    1.2792    0.0000 N   0  0
    9.8103    2.7457    0.0000 C   0  0
   11.6136    1.1224    0.0000 C   0  0
   12.3636   -0.1766    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17  8  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 26 34  1  0
 34 35  1  0
 35 23  2  0
 35 19  1  0
 34 36  1  0
 36 18  2  0
 36 37  1  0
M  END
> <name>
CCI_2022

> <id>
30602

> <plate>
HYCPK24637

> <well>
E5

> <supplier_cmpd_name>
WIN 55,212-2 (Mesylate)

> <ctcr_id>
13628

> <supplier_cmpd_id>
HY-13291

> <smiles>
CS(=O)(=O)O.O=C(c2cccc1ccccc12)c6c5cccc4OC[C@@H](CN3CCOCC3)n(c45)c6C

> <pd_targets>
{CNR2,CNR1,CYP2D6,RORC,LMNA,CYP3A4,NFKB1,LEF,CHRM1,CYP2C19,HIF1A,NS1,BLM,ALDH1A1,PMP22,ALOX15,THPO,CYP2C9,NPSR1,GMNN,MTOR,PAX8,GLRA2,GLRA3}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Other nuclear protein","Other cytosolic protein","Unclassified protein","Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Nucle
ar receptor",Protease,Oxidoreductase,Kinase,"Ligand-gated ion channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 fami
ly 3","Metallo protease","Cysteine protease","Peptide receptor (family A GPCR)","Protein Kinase","Glycine receptor","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2D","Nuclear ho
rmone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450 family 2C","Cysteine protease CA clan","Short peptide receptor (family
 A GPCR)","Atypical protein kinase group","Cannabinoid receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Metallo protease M34 family","Acet
ylcholine receptor","Cytochrome P450 2C19","Cysteine protease C1A family","Cytochrome P450 2C9","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Cannabinoid rece
ptors","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CYP3 family","Acetylcholine receptors (muscarinic)",Lipoxygenases,"Neuropeptide S receptor",Atypical,"Glycine recept
ors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Gene expression (Transcription)","Cell Cycle","Immune System",Disease,"Cellular responses to external stimuli","DNA Repair","Developmental Biology",Hemostasis,"Neuro
nal System","Signaling by GPCR","Biological oxidations","RNA Polymerase II Transcription",Mitotic,"Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease","Cellular responses 
to stress","DNA Double-Strand Break Repair","Nervous system development","Platelet activation","signaling and aggregation","Transmission across Chemical Synapses","GPCR downstream signalling","Phase I
 - Functionalization of compounds","Generic Transcription Pathway","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial to
xins","GPCR ligand binding","Cellular response to hypoxia","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Leishman
ia infection","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","T
ranscriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-l
ike receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Biosynthes
is of DPA-derived SPMs","Leishmania parasite growth and survival","G1/S Transition","Transcriptional Regulation by TP53",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaph
ase","Biosynthesis of maresins","Interleukin-1 signaling","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favour
ing Leishmania parasite infection","Activation of the pre-replicative complex","Regulation of TP53 Activity","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","
MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediate
d anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exch
ange","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{131543-23-2,131543232,"WIN 55212-2 mesylate","WIN 552122 mesylate","WIN 55,212-2 MESYLATE","WIN 55,2122 MESYLATE","WIN-55212-2 Mesylate","WIN552122 Mesylate","( R)-(+)-WIN 55,212-2 mesylate","( R)(+)
WIN 55,2122 mesylate","(R)-(+)-WIN 55212","(R)(+)WIN 55212","WIN 55,212-2 (Mesylate)","WIN 55,2122 (Mesylate)",UNII-2J851TP7VJ,UNII2J851TP7VJ,2J851TP7VJ,SR-01000076200,SR01000076200,"WIN 55,212-2","WI
N 55,2122",NCGC00016210-01,NCGC0001621001,Lopac-W-102,LopacW102,T4458,"WIN 55,212-2 Mesylate"}

> <pdid>
PD047225

> <targets>
{CB1R,CB2R,Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6604176}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.2997    2.2504    0.0000 C   0  0
    2.5993    1.5013    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8913    0.5721    0.0000 C   0  0
   -3.8040   -0.9254    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  6
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24  6  1  0
 24 25  1  0
 25 17  2  0
 26 25  1  1
 26  8  1  0
 26 14  1  0
M  END
> <name>
CCI_2022

> <id>
30603

> <plate>
HYCPK24643

> <well>
A18

> <supplier_cmpd_name>
Vinpocetine

> <ctcr_id>
5817

> <supplier_cmpd_id>
HY-13295

> <smiles>
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23

> <pd_targets>
{KMT2A,MEN1,BLM,HIF1A,KCNH2,PDE1A,PDE1B,RORC,LMNA,KDM4E,TGR,PDE1C,MAPT,ALDH1A1,PMP22,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Ion channel","Other nuclear protein","Other cytosolic protein","Unclassified protein",Reader,"Voltage-gated ion channel",Phosphodiesterase,"Nucle
ar receptor",Eraser,Oxidoreductase,Transferase,Bromodomain,"Potassium channels","Phosphodiesterase 1","Nuclear hormone receptor subfamily 1","Lysine demethylase","Voltage-gated potassium channel","Pho
sphodiesterase 1A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Phosphodiesterase 1C","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Voltage-gated ion channels","Nuclear hormone receptors","Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","Potassium channels","1F. Retinoic acid
-related orphans",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","1.14.11.- Histone demethylases","Voltage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair","Cellular responses to external stimuli","Muscle contraction","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Neuronal System",Metabolism,"Developmental Biology","D
NA Double-Strand Break Repair","Cellular responses to stress","Cardiac conduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Mitotic,"Transmission across Chemica
l Synapses","Biological oxidations","Nervous system development","Homology Directed Repair","Cellular response to hypoxia","Phase 3 - rapid repolarisation","Generic Transcription Pathway","DAG and IP3
 signaling","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","CaM pathway"
,"Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migr
ation","Calmodulin induced events","Mitotic Anaphase","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","Cam-PDE 1 activation","Nuclear Envelope (NE) Reassembly","Act
ivation of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PDE1A,PDE1C}

> <broad_moa>
{"phosphodiesterase inhibitor","sodium channel blocker"}

> <synonyms>
{RESTW26,vinpocetine,42971-09-5,42971095,Cavinton,Ceractin,"Apovincaminic acid ethyl ester","Ethyl apovincamin-22-oate","Ethyl apovincamin22oate",TCV-3B,TCV3B,"Ethyl (+)-apovincaminate","Ethyl (+)apov
incaminate","cis-Apovincaminic acid ethyl ester","cisApovincaminic acid ethyl ester","RGH 4405","(+)-Apovincaminic acid ethyl ester","(+)Apovincaminic acid ethyl ester","Ethyl (+)-cis-apovinca","Ethyl
 (+)cisapovinca",T0167,1503115,Prestw-268,Vinpocetine,VINPOCETINE}

> <pdid>
PD001069

> <targets>
{IKK,Phosphodiesterase (PDE),Sodium Channel}

> <classes>
{antimotion,cerebral vasodilator,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{443955}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    6.1239   -7.2414    0.0000 C   0  0
    4.8611   -6.4319    0.0000 N   0  0
    4.7737   -4.9344    0.0000 C   0  0
    3.3305   -4.5751    0.0000 C   0  0
    2.5131   -5.8175    0.0000 C   0  0
    3.4639   -6.9777    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6526   -0.2516    0.0000 C   0  0
   -5.9845   -1.7153    0.0000 S   0  0
   -4.8831   -2.7336    0.0000 O   0  0
   -4.5519   -1.2709    0.0000 O   0  0
   -7.4177   -2.1606    0.0000 N   0  0
   -7.7496   -3.6243    0.0000 C   0  0
   -9.1828   -4.0696    0.0000 C   0  0
   -9.5167   -5.5320    0.0000 C   0  0
  -10.9500   -5.9742    0.0000 C   0  0
  -12.0496   -4.9540    0.0000 C   0  0
  -11.7159   -3.4916    0.0000 C   0  0
  -10.2825   -3.0494    0.0000 N   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 16 29  1  0
 29 30  2  0
 30 13  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 10  1  0
 33 34  2  0
 34  7  1  0
M  END
> <name>
CCI_2022

> <id>
30604

> <plate>
HYCPK24639

> <well>
M11

> <supplier_cmpd_name>
MK-8033

> <ctcr_id>
15066

> <supplier_cmpd_id>
HY-13299

> <smiles>
Cn1cc(cn1)c2cnc3C=Cc4ccc(CS(=O)(=O)NCc5ccccn5)cc4C(=O)c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13299,MK-8033,MK-8033}

> <pdid>
PD062492

> <targets>
{c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    0.0038  -10.5176    0.0000 C   0  0
    1.3013   -9.7649    0.0000 N   0  0
    2.6016  -10.5126    0.0000 C   0  0
    1.2991   -8.2640    0.0000 C   0  0
    2.5973   -7.5109    0.0000 C   0  0
    2.5952   -6.0101    0.0000 O   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    7.7911   -6.0075    0.0000 C   0  0
    7.9313   -7.4881    0.0000 C   0  0
    9.3991   -7.7977    0.0000 N   0  0
   10.1470   -6.4975    0.0000 N   0  0
    9.1416   -5.3843    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 16  1  0
  9 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
M  END
> <name>
CCI_2022

> <id>
30605

> <plate>
HYCPK24642

> <well>
F14

> <supplier_cmpd_name>
SR-3677

> <ctcr_id>
5326

> <supplier_cmpd_id>
HY-13300

> <smiles>
CN(C)CCOc1cc(ccc1NC(=O)C2COc3ccccc3O2)c4c[nH]nc4

> <pd_targets>
{ROCK1,ROCK2,AKT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase DMPK family","AGC protein kinase AKT family","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","DMPK family","Akt (Protein kinase B","PKB) family","Rho kinase"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Nervous system development","RNA Polymerase II Transcription","Axon guidance","Generic Transcription Pathway","Semaphorin interactions","Tra
nscriptional Regulation by TP53","Sema4D in semaphorin signaling","Regulation of TP53 Activity","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Expression and Degradation"
,"Regulation of TP53 Degradation"}

> <broad_targets>
{ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{1072959-67-1,1072959671,SR3677,SR-3677,"SR 3677","JMC516642 Compound 5",SCHEMBL453528,CHEMBL521179,BDBM25474,DTXSID50648693,SYN1083,HMS3244C09,HMS3244C10,HMS3244D09,BCP01976,EX-A1752,EXA1752,3897AH,A
BP000281,AKOS027422764,CS-1726,CS1726,NCGC00345833-01,NCGC0034583301,NCGC00345833-06,NCGC0034583306,AC-33,AC33,SY-SR3677}

> <pdid>
PD012906

> <targets>
{"ROCK II",Autophagy,ROCK}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{25093235}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    0.7923   -6.4420    0.0000 C   0  0
    1.9143   -5.4464    0.0000 C   0  0
    1.6137   -3.9759    0.0000 C   0  0
    0.1907   -3.5017    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 N   0  0
    6.4458   -1.8433    0.0000 C   0  0
    7.4106   -2.9853    0.0000 C   0  0
    8.8868   -2.7191    0.0000 C   0  0
    9.3943   -1.3075    0.0000 C   0  0
   10.8705   -1.0413    0.0000 Cl  0  0
    8.4256   -0.1623    0.0000 C   0  0
    6.9494   -0.4285    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10  5  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
CCI_2022

> <id>
30606

> <plate>
HYCPK24641

> <well>
C7

> <supplier_cmpd_name>
nAChR agonist 1

> <ctcr_id>
15282

> <supplier_cmpd_id>
HY-133011

> <smiles>
CCC(=O)c1sc(c(C)c1c2ccc(cc2)S(=O)(=O)N)c3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133011,"nAChR agonist 1","nAChR agonist 1"}

> <pdid>
PD157456

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    5.5435   -0.6189    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.8061   -3.2164    0.0000 C   0  0
    7.2981   -3.0618    0.0000 O   0  0
    5.1940   -4.5867    0.0000 N   0  0
    6.0740   -5.8025    0.0000 C   0  0
    5.4619   -7.1729    0.0000 C   0  0
    6.3397   -8.3893    0.0000 C   0  0
    5.7252   -9.7577    0.0000 C   0  0
    6.6029  -10.9740    0.0000 F   0  0
    4.2329   -9.9097    0.0000 C   0  0
    3.3551   -8.6933    0.0000 C   0  0
    1.8628   -8.8453    0.0000 F   0  0
    3.9696   -7.3250    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16  8  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 21  1  0
M  END
> <name>
CCI_2022

> <id>
30607

> <plate>
HYCPK24634

> <well>
I16

> <supplier_cmpd_name>
M8891

> <ctcr_id>
14155

> <supplier_cmpd_id>
HY-133016

> <smiles>
O[C@@]1(CCN(C1=O)c2ccc3[nH]ccc3c2)C(=O)NCc4cc(F)cc(F)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133016,M8891,M8891}

> <pdid>
PD157457

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    2.3897   -5.7468    0.0000 O   0  0
    3.3277   -4.5763    0.0000 C   0  0
    4.8103   -4.8038    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.2560    4.0477    0.0000 C   0  0
    1.1793    5.5457    0.0000 C   0  0
   -0.1564    6.2283    0.0000 C   0  0
   -0.2331    7.7263    0.0000 Cl  0  0
   -1.4154    5.4128    0.0000 C   0  0
   -1.3386    3.9148    0.0000 C   0  0
   -2.1782    3.3715    0.0000 Cl  0  0
    2.5248    2.0135    0.0000 C   0  0
    3.8953    1.3943    0.0000 C   0  0
    5.1143    2.2683    0.0000 C   0  0
    4.9669    3.7610    0.0000 C   0  0
    6.1848    4.6381    0.0000 O   0  0
    6.0352    6.1314    0.0000 C   0  0  1  0  0  0
    7.1549    7.1103    0.0000 C   0  0
    6.5487    8.4823    0.0000 C   0  0
    5.0564    8.3297    0.0000 N   0  0
    4.0547    9.4438    0.0000 C   0  0
    2.5863    9.1338    0.0000 C   0  0
    1.5828   10.2498    0.0000 C   0  0
    0.1152    9.9400    0.0000 F   0  0
    4.7405    6.8633    0.0000 C   0  0
    3.6005    4.3797    0.0000 C   0  0
    2.3814    3.5057    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
 14  4  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  0
 36 28  1  0
 26 37  1  0
 37 38  2  0
 38 23  1  0
M  END
> <name>
CCI_2022

> <id>
30608

> <plate>
HYCPK24634

> <well>
O20

> <supplier_cmpd_name>
SAR439859

> <ctcr_id>
14238

> <supplier_cmpd_id>
HY-133017

> <smiles>
OC(=O)c1ccc2C(=C(CCCc2c1)c3ccc(Cl)cc3Cl)c4ccc(O[C@H]5CCN(CCCF)C5)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SAR439859,HY-133017,Amcenestrant,SAR439859}

> <pdid>
PD127089

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  3  0  0  0  0            999 V2000
    7.6000    1.1254    0.0000 1/3 0  0
    5.1000    1.1254    0.0000 In  0  1
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  5
  3  4  1  0
  4  5  1  0
  4  6  1  0
M  CHG  2   2   3   6  -1
A    1
1/3
M  END
> <name>
CCI_2022

> <id>
30609

> <plate>
HYCPK24634

> <well>
E14

> <supplier_cmpd_name>
Indium(III) isopropoxide

> <ctcr_id>
14105

> <supplier_cmpd_id>
HY-133023

> <smiles>
['1/3'].[In+3].CC(C)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133023,"Indium(III) isopropoxide","Indium(III) isopropoxide"}

> <pdid>
PD125919

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 F   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  END
> <name>
CCI_2022

> <id>
30610

> <plate>
HYCPK24634

> <well>
A12

> <supplier_cmpd_name>
FK962

> <ctcr_id>
14053

> <supplier_cmpd_id>
HY-133025

> <smiles>
CC(=O)N1CCC(CC1)NC(=O)c2ccc(F)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133025,FK962,FK962}

> <pdid>
PD062873

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   11.6676  -18.7804    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
30611

> <plate>
HYCPK24634

> <well>
I8

> <supplier_cmpd_name>
Myristyl nicotinate

> <ctcr_id>
14165

> <supplier_cmpd_id>
HY-133027

> <smiles>
CCCCCCCCCCCCCCOC(=O)c1cccnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tetradecyl nicotinate",HY-133027,"Myristyl nicotinate","Myristyl nicotinate"}

> <pdid>
PD062477

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    5.1995   -6.0025    0.0000 N   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
30612

> <plate>
HYCPK24644

> <well>
F16

> <supplier_cmpd_name>
CKI-7 (free base)

> <ctcr_id>
15664

> <supplier_cmpd_id>
HY-133028

> <smiles>
NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133028,"CKI-7 (free base)","CKI-7 (free base)"}

> <pdid>
PD006697

> <targets>
{Casein Kinase,CDK,Ribosomal S6 Kinase (RSK),SGK}

> <classes>
{Cell Cycle/DNA Damage,MAPK/ERK Pathway,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
   18.7723   -5.7196    0.0000 Cl  0  0
    3.2060   -7.6995    0.0000 N   0  0
    2.9081   -6.2294    0.0000 C   0  0
    1.4858   -5.7528    0.0000 O   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.1107   -6.9172    0.0000 N   0  0
    7.6035   -7.0719    0.0000 C   0  0
    8.4830   -5.8568    0.0000 O   0  0
    8.2168   -8.4417    0.0000 N   0  0
    9.7096   -8.5964    0.0000 C   0  0
   10.3229   -9.9662    0.0000 C   0  0
   11.8157  -10.1210    0.0000 C   0  0
   12.4290  -11.4908    0.0000 C   0  0
   13.9218  -11.6455    0.0000 N   0  0
   14.6546  -12.9397    0.0000 C   0  0
   16.1207  -12.6227    0.0000 C   0  0
   16.2723  -11.1304    0.0000 C   0  0
   14.8999  -10.5250    0.0000 C   0  0
    6.2484   -4.2507    0.0000 S   0  0
    5.2447   -3.1359    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 25  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30613

> <plate>
HYCPK24639

> <well>
K21

> <supplier_cmpd_name>
CP-547632 (hydrochloride)

> <ctcr_id>
15050

> <supplier_cmpd_id>
HY-13302B

> <smiles>
Cl.NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13302B,"CP-547632 (hydrochloride)","CP-547632 (hydrochloride)"}

> <pdid>
PD016641

> <targets>
{FGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 N   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -5.2032    5.9944    0.0000 N   0  0
   -6.5007    5.2401    0.0000 C   0  0
   -7.8036    5.9835    0.0000 C   0  0
   -9.0988    5.2269    0.0000 C   0  0
   -9.0912    3.7269    0.0000 C   0  0
   -7.7884    2.9835    0.0000 C   0  0
   -6.4932    3.7401    0.0000 C   0  0
  -10.3872    2.9700    0.0000 S   0  0
  -10.3791    1.4700    0.0000 O   0  0
  -11.6820    2.2128    0.0000 O   0  0
  -11.6912    3.7130    0.0000 N   0  0
  -12.9871    2.9560    0.0000 C   0  0
  -14.2911    3.6990    0.0000 C   0  0
  -15.7118    3.6483    0.0000 C   0  0
  -14.9664    4.9500    0.0000 C   0  0
   -3.8983    3.7488    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 29  1  0
 16 32  2  0
 32 12  1  0
M  END
> <name>
CCI_2022

> <id>
30614

> <plate>
HYCPK24642

> <well>
H16

> <supplier_cmpd_name>
Pyrintegrin

> <ctcr_id>
15416

> <supplier_cmpd_id>
HY-13306

> <smiles>
Oc1ccc2N(CCCc2c1)c3ccnc(Nc4ccc(cc4)S(=O)(=O)NCC5CC5)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13306,Pyrintegrin,Pyrintegrin}

> <pdid>
PD018020

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -4.0317    0.7359    0.0000 N   0  0
   -5.4979    1.0528    0.0000 S   0  0
   -4.5939    2.2499    0.0000 O   0  0
   -6.9913    1.1926    0.0000 O   0  0
   -6.2524   -0.2436    0.0000 N   0  0
   -5.2525   -1.3618    0.0000 C   0  0
   -5.5609   -2.8279    0.0000 N   0  0
   -6.9870   -3.2957    0.0000 C   0  0  1  0  0  0
   -7.2959   -4.7644    0.0000 C   0  0
   -8.6591   -5.3589    0.0000 O   0  0
   -8.4960   -6.8500    0.0000 C   0  0
   -9.6065   -7.8584    0.0000 C   0  0
   -7.0275   -7.1557    0.0000 C   0  0
   -6.2830   -5.8535    0.0000 C   0  0
   -8.1069   -2.2965    0.0000 C   0  0
   -9.5316   -2.7656    0.0000 C   0  0
   -9.2257   -1.2974    0.0000 C   0  0
   -7.8012   -0.8280    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  3
 19 13  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 22  2  0
 21 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 11 32  2  0
 32  6  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30615

> <plate>
HYCPK24646

> <well>
D22

> <supplier_cmpd_name>
CCR7 Ligand 1

> <ctcr_id>
15901

> <supplier_cmpd_id>
HY-133073

> <smiles>
CN(C)C(=O)c1c(C)ccc(NC2=NS(=O)(=O)N=C2N[C@@H](c3oc(C)cc3)C(C)(C)C)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CCR7-Cmp2105,HY-133073,"CCR7 Ligand 1","CCR7 Ligand 1"}

> <pdid>
PD157464

> <targets>
{CCR,Ligand for Target Protein for PROTAC}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
    6.3982    5.2418    0.0000 Cl  0  0
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2081    5.9890    0.0000 N   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9134    8.2421    0.0000 O   0  0
   -6.5120    8.2384    0.0000 N   0  0
   -6.5150    9.7392    0.0000 C   0  0
   -7.8140   10.4893    0.0000 C   0  0
   -7.8140   11.9893    0.0000 C   0  0
   -6.5150   12.7393    0.0000 C   0  0
   -6.5150   14.2393    0.0000 Cl  0  0
   -5.2160   11.9893    0.0000 C   0  0
   -5.2160   10.4893    0.0000 C   0  0
   -3.9162   12.7397    0.0000 C   0  0
   -3.9153   14.2397    0.0000 F   0  0
   -2.6174   11.9893    0.0000 F   0  0
   -2.6168   13.4891    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1985    2.9859    0.0000 F   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 13 29  1  0
 29 30  1  0
 29 31  2  0
 31 10  1  0
  8 32  2  0
 32 33  1  0
 33 34  2  0
 34  6  1  0
M  END
> <name>
CCI_2022

> <id>
30616

> <plate>
HYCPK24644

> <well>
L3

> <supplier_cmpd_name>
Regorafenib (Hydrochloride)

> <ctcr_id>
16192

> <supplier_cmpd_id>
HY-13308

> <smiles>
Cl.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BAY 73-4506 (hydrochloride)",HY-13308,"Regorafenib (Hydrochloride)","Regorafenib (Hydrochloride)"}

> <pdid>
PD003518

> <targets>
{VEGFR-PDGFR,Autophagy,PDGFR,Raf,RET,VEGFR}

> <classes>
{Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7483    0.0000 C   0  0
    3.9039    2.2483    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2955   -3.7488    0.0000 C   0  0
   -0.0046   -4.4968    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  3  0
  3  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10  2  1  0
  7 11  1  0
 11 12  3  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
M  END
> <name>
CCI_2022

> <id>
30617

> <plate>
HYCPK24639

> <well>
K19

> <supplier_cmpd_name>
BAY-474

> <ctcr_id>
15049

> <supplier_cmpd_id>
HY-133083

> <smiles>
CC1=C(C#N)C(C(=C(C)N1)C#N)c2ccc3[nH]nc(C)c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133083,BAY-474,BAY-474}

> <pdid>
PD077679

> <targets>
{c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 C   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 N   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
  -11.7024    3.7156    0.0000 N   0  0
  -11.7126    5.2156    0.0000 C   0  0
  -12.9973    2.9568    0.0000 C   0  0
  -12.9871    1.4568    0.0000 O   0  0
  -14.3024    3.6979    0.0000 N   0  0
  -15.5972    2.9391    0.0000 C   0  0
  -16.9027    3.6780    0.0000 C   0  0
  -16.9155    5.1779    0.0000 Cl  0  0
  -18.1953    2.9170    0.0000 C   0  0
  -19.5029    3.6536    0.0000 O   0  0
  -20.7944    2.8907    0.0000 C   0  0
  -18.1825    1.4170    0.0000 C   0  0
  -16.8771    0.6781    0.0000 C   0  0
  -16.8675   -0.8227    0.0000 O   0  0
  -18.1612   -1.5819    0.0000 C   0  0
  -15.5845    1.4391    0.0000 C   0  0
  -14.2792    0.7002    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 25  1  0
 35 36  1  0
 12 37  1  0
 37 38  2  0
 38  9  1  0
M  END
> <name>
CCI_2022

> <id>
30618

> <plate>
HYCPK24639

> <well>
C8

> <supplier_cmpd_name>
Infigratinib

> <ctcr_id>
6221

> <supplier_cmpd_id>
HY-13311

> <smiles>
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2

> <pd_targets>
{FYN,LCK,KDR,ABL1,FGFR4,LYN,YES1,FGFR2,FGFR3,JAK2,KIT,FGFR1,BMX,TYK2,NTRK2,INSR,SRC,RET,MET,TEK,MST1R,ROS1,SMO,SYK,EPHB1,FLT1,FLT4,ALK,PDGFRA,FLT3,BRAF}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Frizzled family G protein-coupled receptor","Protein Kinase","Smoothened receptor (frizzled family GPCR)","TK protein kinase group","TKL protein kinase group","Tyro
sine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase JakA family","Tyrosine protei
n kinase PDGFR family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Trk family","Tyrosine protein kinase InsR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met
 family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Eph family","TKL protein kinase STKR family","TKL prote
in kinase RAF family","Tyrosine protein kinase SrcA","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Receptor kinases","Class Frizzled GPCRs","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Rece
ptor tyrosine kinases (RTKs)","RAF family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor fam
ily","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type VII RTKs: Neurotrophin receptor/Trk family","Type II RTKs: Insulin receptor family","Type XI
V RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS receptors","Syk family","Type XIII RTKs: Ephrin re
ceptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle",Metabolism,"Immune System","Developmental Biology","Organelle biogenesis and maintenance","Infectious disease","Signaling by Receptor Tyrosine Kinases","Dis
eases of signal transduction by growth factor receptors and second messengers",Mitotic,"Metabolism of lipids","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Nerv
ous system development","MAPK family signaling cascades","Cilium Assembly","HIV Infection","Signaling by VEGF","Leishmania infection","Signaling by FGFR","Signaling by FGFR in disease","Mitotic G1 pha
se and G1/S transition","Signaling by KIT in disease","Phospholipid metabolism","Interferon Signaling","Signaling by NTRKs","PIP3 activates AKT signaling","Axon guidance","MAPK1/MAPK3 signaling","Sign
aling by MST1","Cargo trafficking to the periciliary membrane","Signaling by PDGFR in disease","Signaling by Insulin receptor","Host Interactions of HIV factors","VEGFA-VEGFR2 Pathway","Parasite infec
tion","Signaling by FGFR4","Leishmania parasite growth and survival","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","G1 Phase","Drug resistance of KIT mutants","Signaling by FGFR1 in 
disease","PI Metabolism","Interferon alpha/beta signaling","Signaling by NTRK1 (TRKA)","Negative regulation of the PI3K/AKT network","RET signaling","Semaphorin interactions","RAF/MAP kinase cascade",
"BBSome-mediated cargo-targeting to cilium","EPH-Ephrin signaling","VEGF ligand-receptor interactions","Drug resistance of PDGFR mutants","Insulin receptor signalling cascade","The role of Nef in HIV-
1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Downstream signaling of activated FGFR4","Anti-inflammatory response favouring Leishmania parasi
te infection","FGFR2 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Cyclin D associated events in G1","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","S
ynthesis of PIPs at the plasma membrane","Regulation of IFNA signaling","Activation of TRKA receptors",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERKs","Sema4D in semaphorin signa
ling","EPHB-mediated forward signaling","VEGF binds to VEGFR leading to receptor dimerization","Imatinib-resistant PDGFR mutants","IRS-mediated signalling","Nef and signal transduction","Nef-mediates 
down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","FRS-mediated FGFR4 signaling","FCGR3A-mediated IL10 synthesis","Activated point mutan
ts of FGFR2","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","Signalling to RAS","Sema4D mediated inhibition of cell attachment and
 migration","PI3K Cascade","Prolonged ERK activation events","Nef Mediated CD4 Down-regulation","Signaling by activated point mutants of FGFR3","p38MAPK events","ARMS-mediated activation"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4,KDR}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{"GJ398 (NVPBGJ398",NVP-BGJ398,NVPBGJ398,Infigratinib,872511-34-7,872511347,BGJ398,BGJ-398,"BGJ 398","BGJ398 (NVP-BGJ398)","BGJ398 (NVPBGJ398)",UNII-A4055ME1VK,UNIIA4055ME1VK,"Infigratinib free base",
MVP-BGJ398,MVPBGJ398,A4055ME1VK,CHEBI:63451,"872511-34-7 (free base)","872511347 (free base)",C26H31Cl2N7O3,CHEMBL1834657,"Infigratinib (INN)",T1975,S2183}

> <pdid>
PD003222

> <targets>
{FGFR,Apoptosis}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{53235510}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.4283   -5.7163    0.0000 O   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0  1  0  0  0
    3.7640   -8.5293    0.0000 C   0  0
    4.7659   -9.6456    0.0000 C   0  0
    6.1372   -9.0377    0.0000 N   0  0
    5.9828   -7.5456    0.0000 C   0  0
    7.4335   -9.7889    0.0000 C   0  0
    8.7314  -10.5410    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 15  2  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  1  0
 20 21  3  0
M  END
> <name>
CCI_2022

> <id>
30619

> <plate>
HYCPK24638

> <well>
D6

> <supplier_cmpd_name>
6RK73

> <ctcr_id>
14823

> <supplier_cmpd_id>
HY-133118

> <smiles>
O=C(Nc1ncc(s1)N2CCOCC2)[C@H]3CCN(C3)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133118,6RK73,6RK73}

> <pdid>
PD157466

> <targets>
{Deubiquitinase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    0.5086   -8.5989    0.0000 C   0  0
    2.0085   -8.5789    0.0000 C   0  0
    2.7423   -7.2696    0.0000 C   0  0
    1.9753   -5.9805    0.0000 C   0  0
    4.2429   -7.2496    0.0000 N   0  0
    4.9767   -5.9403    0.0000 C   0  0
    4.2076   -4.6525    0.0000 C   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    2.6654   -2.0798    0.0000 N   0  0
    1.8975   -0.8028    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
   -1.8781    2.7579    0.0000 C   0  0
   -3.2367    3.3386    0.0000 C   0  0
   -3.4181    4.8276    0.0000 C   0  0
   -2.2193    5.7292    0.0000 C   0  0
   -0.8391    5.1417    0.0000 C   0  0
   -0.6577    3.6528    0.0000 N   0  0
   -2.3977    7.2194    0.0000 C   0  0
   -3.7769    7.8092    0.0000 O   0  0
   -1.1969    8.1197    0.0000 C   0  0
   -0.6779    9.4431    0.0000 C   0  0
    0.2194    8.2411    0.0000 C   0  0
    6.4381   -3.3203    0.0000 C   0  0
    7.1688   -2.0104    0.0000 C   0  0
    7.2073   -4.6081    0.0000 C   0  0
    6.4766   -5.9181    0.0000 C   0  0
    7.2488   -7.2051    0.0000 C   0  0
    8.7486   -7.1807    0.0000 O   0  0
    6.5204   -8.5163    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
  8 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34  6  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <name>
CCI_2022

> <id>
30620

> <plate>
HYCPK24638

> <well>
K10

> <supplier_cmpd_name>
XL888

> <ctcr_id>
2248

> <supplier_cmpd_id>
HY-13313

> <smiles>
CCC(C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)C5CC5)c(C)cc1C(=O)N

> <pd_targets>
{HSP90AA1,HSP90AB1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{XL888,1149705-71-4,1149705714,"XL 888",Xl-888,Xl888,SCHEMBL20751559,HMS3653G07,BCP09245,AK203609,T6248,S7122}

> <pdid>
PD010613

> <targets>
{HSP (e.g. HSP90),HSP}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{121595951}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 Cl  0  0
    2.5873    7.5085    0.0000 C   0  0
    3.8837    8.2630    0.0000 Cl  0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
   -2.5205   -6.1100    0.0000 C   0  0
   -2.0570   -7.5366    0.0000 C   0  0  2  0  0  0
   -2.5205   -8.9611    0.0000 C   0  0
   -1.3070   -9.8428    0.0000 N   0  0
   -1.3070  -11.3428    0.0000 C   0  0
   -0.0934   -8.9611    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0  2  0  0  0
   -0.0934   -6.1100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 32 31  1  1
 32 27  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
CCI_2022

> <id>
30621

> <plate>
HYCPK24645

> <well>
L16

> <supplier_cmpd_name>
Tesevatinib

> <ctcr_id>
15829

> <supplier_cmpd_id>
HY-13314

> <smiles>
COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]4C[C@@H]5CN(C)C[C@@H]5C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{XL-647,EXEL-7647,KD-019,HY-13314,Tesevatinib,Tesevatinib}

> <pdid>
PD049475

> <targets>
{EGFR,Ephrin Receptor,VEGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
   14.2784   -3.0066    0.0000 Na  0  3
    3.8858   -0.7535    0.0000 C   0  0
    3.8860    0.7465    0.0000 C   0  0
    2.5870   -0.0036    0.0000 C   0  0
    2.5868    1.4962    0.0000 O   0  0
    5.1860    1.4964    0.0000 C   0  0
    5.1866    2.9964    0.0000 C   0  0
    6.4859    3.7459    0.0000 C   0  0
    7.7847    2.9954    0.0000 C   0  0
    7.7841    1.4954    0.0000 C   0  0
    6.4848    0.7458    0.0000 C   0  0
    6.4872   -0.7550    0.0000 C   0  0
    7.7877   -1.5041    0.0000 C   0  0
    7.7902   -3.0050    0.0000 C   0  0  1  0  0  0
    9.0907   -3.7541    0.0000 S   0  0
    9.0932   -5.2549    0.0000 C   0  0
   10.3937   -6.0040    0.0000 C   0  0
   11.7784   -6.0690    0.0000 C   0  0
   11.0269   -4.7708    0.0000 C   0  0
   10.3957   -7.5052    0.0000 C   0  0
    9.0974   -8.2582    0.0000 C   0  0
    7.7971   -7.5103    0.0000 O   0  5
    9.0994   -9.7582    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 34  1  0
 40 41  2  0
 41 31  1  0
 28 42  2  0
 42 24  1  0
M  CHG  2   1   1  22  -1
M  END
> <name>
CCI_2022

> <id>
30622

> <plate>
HYCPK24639

> <well>
L9

> <supplier_cmpd_name>
Montelukast (sodium)

> <ctcr_id>
5120

> <supplier_cmpd_id>
HY-13315

> <smiles>
[Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC([O-])=O)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MONTELUKAST SODIUM",151767-02-1,151767021,Singulair,Montair,"Montelukast (sodium)",MK-0476,MK0476,UNII-U1O3J18SFL,UNIIU1O3J18SFL,"MONTELUKAST Na",MK-476,MK476,U1O3J18SFL,CHEBI:6993,"151767-02-1 (sod
ium)","151767021 (sodium)","Montelukast sodium salt",DSSTox_CID_26450,DSSToxCID26450,DSSTox-CID-26450,"DSSTox CID 26450",DSSTox_RID_81624,DSSToxRID81624,DSSTox-RID-81624,"DSSTox RID 81624",DSSTox_GSID
_464,DSSToxGSID464,DSSTox-GSID-464,"DSSTox GSID 464",T1677L,SAM001246657,"Montelukast sodium",CPD000469188}

> <pdid>

> <targets>
{Leukotriene Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{23663996}

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    2.5919    1.5012    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13  7  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
CCI_2022

> <id>
30623

> <plate>
HYCPK24646

> <well>
B7

> <supplier_cmpd_name>
Oseltamivir acid

> <ctcr_id>
13398

> <supplier_cmpd_id>
HY-13318

> <smiles>
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O

> <pd_targets>
{NA,NANH}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","Virus Assembly and Release","Assembly of Viral Components at the Budding Site","Transport of HA trimer","NA tetramer and M2 tetramer from the endop
lasmic reticulum to the Golgi Apparatus"}

> <broad_targets>
{}

> <broad_moa>
{"neuraminidase inhibitor"}

> <synonyms>
{"Oseltamivir acid","Oseltamivir carboxylate",187227-45-8,187227458,Oseltamivir-carboxylate,Oseltamivircarboxylate,"GS 4071","Ro 64-0802","Ro 640802",GS4071,UNII-K6106LV5Q8,UNIIK6106LV5Q8,CHEMBL674,"O
SELTAMIVIR HYDROCHLORIDE",CHEBI:73139,K6106LV5Q8,"187227-45-8 (free)","187227458 (free)",GS-4071,"204255-09-4 (HCl)","204255094 (HCl)",T5186}

> <pdid>
PD012877

> <targets>
{influenza viral neuraminidase,Drug Metabolite,Influenza Virus}

> <classes>
{Microbiology&virology,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{449381}

$$$$
CCI_2022
  SciTegic11012413012D

 52 54  0  0  0  0            999 V2000
   15.2911    4.0732    0.0000 I   0  5
   12.7911    4.0732    0.0000 I   0  5
   10.2911    4.0732    0.0000 I   0  5
    7.7905   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  3
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -5.4389   -4.1097    0.0000 C   0  0
   -6.9317   -4.2645    0.0000 C   0  0
   -7.5450   -5.6343    0.0000 C   0  0
   -9.0368   -5.7912    0.0000 C   0  0
   -9.6469   -7.1615    0.0000 C   0  0
   -8.7653   -8.3750    0.0000 N   0  3
   -9.3754   -9.7453    0.0000 C   0  0
   -7.2735   -8.2182    0.0000 C   0  0
   -6.6634   -6.8479    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1845    2.6395    0.0000 C   0  0
   -2.1785    3.7532    0.0000 C   0  0
   -2.6390    5.1816    0.0000 O   0  0
   -1.6329    6.2953    0.0000 C   0  0
   -2.0935    7.7237    0.0000 C   0  0
   -1.0874    8.8374    0.0000 O   0  0
   -1.5479   10.2658    0.0000 C   0  0
   -0.5418   11.3795    0.0000 C   0  0
   -1.0024   12.8079    0.0000 O   0  0
    0.0037   13.9216    0.0000 C   0  0
   -0.4568   15.3500    0.0000 C   0  0
    0.5492   16.4637    0.0000 N   0  3
    0.0885   17.8912    0.0000 C   0  0
    0.9694   15.0450    0.0000 C   0  0
    2.4361   14.7305    0.0000 C   0  0
    3.4418   15.8434    0.0000 C   0  0
    2.9808   17.2708    0.0000 C   0  0
    1.5142   17.5853    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 19 29  2  0
 29 30  1  0
 30 31  2  0
 31 17  1  0
 31 32  1  0
 32 14  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 44  1  0
  8 51  1  0
 51 52  2  0
 52  5  1  0
M  CHG  6   1  -1   2  -1   3  -1   5   1  25   1  44   1
M  END
> <name>
CCI_2022

> <id>
30624

> <plate>
HYCPK24638

> <well>
M20

> <supplier_cmpd_name>
BMVC-8C3O

> <ctcr_id>
14897

> <supplier_cmpd_id>
HY-133234

> <smiles>
[I-].[I-].[I-].C[n+]1ccc(\C=C\c2ccc3c(c2)c4cc(\C=C\c5cc[n+](C)cc5)ccc4n3CCOCCOCCOCC[N+]6(C)CCCCC6)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133234,BMVC-8C3O,BMVC-8C3O}

> <pdid>
PD157474

> <targets>
{G-quadruplex}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    5.1981    0.0008    0.0000 C   0  0
    3.8990   -0.7492    0.0000 O   0  0
    2.5988    0.0004    0.0000 C   0  0
    2.5983    1.5004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2636    2.2496    0.0000 C   0  0
   -2.5801   -0.0303    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5981   -6.0000    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    1.2991   -9.7500    0.0000 C   0  0
    2.5800   -8.9695    0.0000 C   0  0
    1.2639  -11.2496    0.0000 C   0  0
    0.0000  -10.5000    0.0000 C   0  0
    0.0000  -12.0000    0.0000 O   0  0
   -1.2990   -9.7500    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0
   -1.2990   -6.7500    0.0000 C   0  0
   -2.5988  -10.5004    0.0000 C   0  0
   -3.8978  -11.2504    0.0000 N   0  0
    1.2990   -3.7500    0.0000 C   0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 17  1  0
 30 22  1  0
 30 31  1  0
 28 32  1  0
 32 33  3  0
 18 34  1  0
 34 13  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37  5  1  0
M  END
> <name>
CCI_2022

> <id>
30625

> <plate>
HYCPK24643

> <well>
C10

> <supplier_cmpd_name>
Bardoxolone methyl

> <ctcr_id>
110

> <supplier_cmpd_id>
HY-13324

> <smiles>
COC(=O)C12CCC(C)(C)CC1C3C(=O)C=C4C(C)(CCC5C(C)(C)C(=O)C(=CC45C)C#N)C3(C)CC2

> <pd_targets>
{USP7,PPARG,USP2,NFE2L2,MBOAT4,STAT3,KEAP1,IKBKB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein",Protease,"Nuclear receptor",Transferase,Kinase,"Cysteine protease","Nuclear hormone receptor subfamily 1","Protein Kinase","Cysteine protease CA c
lan","Nuclear hormone receptor subfamily 1 group C","Other protein kinase group","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group C member 3","Other protein kinase IKK family
"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Peptidases and proteinases","Transcription factors","Catalytic receptors","1C. Peroxisome proliferator-activated receptors","CA:
 Cysteine (C) Peptidases","Basic leucine zipper domain TFs","STAT transcription factors","Receptor kinases","C19: Ubiquitin-specific protease","Other protein kinases","IKK family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Disease,"Immune System","RNA Polymerase II Transcription","Peptide hormone metabolism","Diseases of signal transduction by growth factor rec
eptors and second messengers","Innate Immune System","Generic Transcription Pathway",Synthesis,secretion,"and deacylation of Ghrelin","Signaling by FGFR in disease","Toll-like Receptor Cascades","Tran
scriptional Regulation by TP53","Transcriptional Regulation by MECP2","Signaling by FGFR1 in disease","Toll Like Receptor 4 (TLR4) Cascade","Regulation of TP53 Activity","MECP2 regulates transcription
 factors","FGFR1 mutant receptor activation","MyD88-independent TLR4 cascade","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","TRIF(TICAM1)-mediated TLR4 
signaling","Regulation of TP53 Degradation","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{PPARG,STAT3}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{"Bardoxolone methyl",218600-53-4,218600534,CHEMBL1984993,SB23234,LS-15334,LS15334,SY039275,DB-066645,DB066645,FT-0664417,FT0664417,SW220004-1,SW2200041,"2-Cyano-3,12-dioxo-oleana-1,9(11)-dien-28-oic 
acid methyl ester","2Cyano3,12dioxooleana1,9(11)dien28oic acid methyl ester",T6165,S8078,"Bardoxolone Methyl"}

> <pdid>
PD003406

> <targets>
{I?B/IKK}

> <classes>
{NF-?B}

> <pubchem_cids>
{53315588}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -2.9352    8.7505    0.0000 N   0  0
   -2.3228   10.1207    0.0000 C   0  0
   -0.8307   10.2749    0.0000 O   0  0
   -3.2024   11.3367    0.0000 C   0  0
   -2.5923   12.7071    0.0000 C   0  0
   -3.4740   13.9207    0.0000 C   0  0
   -4.9658   13.7639    0.0000 C   0  0
   -5.5759   12.3936    0.0000 C   0  0
   -4.6943   11.1801    0.0000 C   0  0
   -5.8479   14.9781    0.0000 N   0  0
   -5.2400   16.3494    0.0000 C   0  0
   -6.1235   17.5616    0.0000 C   0  0
   -5.5155   18.9329    0.0000 C   0  0
   -7.6151   17.4025    0.0000 N   0  0
   -8.2230   16.0312    0.0000 C   0  0
   -9.7146   15.8721    0.0000 C   0  0
   -7.3395   14.8191    0.0000 C   0  0
   -0.5570    7.5366    0.0000 N   0  0
   -0.0935    6.1100    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 20  1  0
 10 28  2  0
 28 29  1  0
 29  8  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34  3  1  0
M  END
> <name>
CCI_2022

> <id>
30626

> <plate>
HYCPK24639

> <well>
A20

> <supplier_cmpd_name>
AZD4547

> <ctcr_id>
7249

> <supplier_cmpd_id>
HY-13330

> <smiles>
COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N4CC(C)NC(C)C4)n[nH]2)cc(OC)c1

> <pd_targets>
{FGFR1,FGFR2,FGFR4,FGFR3,KDR,AURKA,IGF1R}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","T
yrosine protein kinase InsR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Type V RTKs: FGF (fibroblast growth f
actor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polyme
rase II Transcription","Signaling by FGFR in disease","Signaling by FGFR","Signaling by VEGF","Generic Transcription Pathway","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signa
ling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR4","Signaling by FGFR3 in disease","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","IGF1R signaling cascade","FG
FR1 mutant receptor activation","FGFR2 mutant receptor activation","Downstream signaling of activated FGFR4","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Regulati
on of TP53 Activity","IRS-related events triggered by IGF1R","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","FRS-mediated FGFR4 signaling","FGFR3 mutant receptor ac
tivation","Regulation of TP53 Activity through Phosphorylation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD4547,1035270-39-3,1035270393,AZD-4547,"AZD 4547",UNII-2167OG1EKJ,UNII2167OG1EKJ,2167OG1EKJ,CHEBI:63453,66T,KB-74810,KB74810,Tube729,SCHEMBL63884,GTPL7707,QCR-89,QCR89,SCHEMBL15250892,DTXSID8014588
7,AMY16612,AOB87745,EX-A1578,EXA1578,2240AH,ABP000893,MFCD22580423,NSC764239,NSC765338,NSC799346,T1948,13111,S2801}

> <pdid>
PD003475

> <targets>
{FGFR}

> <classes>
{}

> <pubchem_cids>
{51039095}

$$$$
CCI_2022
  SciTegic11012413012D

 47 51  0  0  0  0            999 V2000
    7.7938   -3.0152    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 N   0  0
   -6.4786   -1.4410    0.0000 C   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -5.1513   -4.4224    0.0000 O   0  0
   -2.9095   -2.9665    0.0000 N   0  0
   -1.9052   -4.0817    0.0000 C   0  0
   -0.4237   -3.8808    0.0000 C   0  0
    0.4933   -5.0678    0.0000 C   0  0
   -0.0761   -6.4555    0.0000 C   0  0
    0.8414   -7.6431    0.0000 N   0  0
    2.3283   -7.4449    0.0000 C   0  0
    3.2434   -8.6334    0.0000 C   0  0
    2.6718  -10.0201    0.0000 N   0  0
    1.1850  -10.2185    0.0000 C   0  0
    0.2698   -9.0300    0.0000 C   0  0
   -1.5627   -6.6562    0.0000 C   0  0
   -2.4797   -5.4692    0.0000 C   0  0
   -2.1324   -8.0446    0.0000 C   0  0
   -1.2161   -9.2322    0.0000 F   0  0
   -3.1235   -8.1781    0.0000 F   0  0
   -2.5125   -8.9696    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2915   -2.2136    0.0000 O   0  0
   10.2915   -3.7136    0.0000 C   0  0
    8.9923   -4.4632    0.0000 O   0  0
   11.5915   -4.4636    0.0000 C   0  0
   12.8915   -3.7136    0.0000 C   0  0
   12.8929   -2.2128    0.0000 C   0  0
   14.1922   -1.4632    0.0000 O   0  0
   11.5944   -1.4619    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 24 31  1  0
 31 32  2  0
 32 21  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 20 37  1  0
 37 15  2  0
 37 38  1  0
 38 12  1  0
 38 39  2  0
 39  9  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
M  END
> <name>
CCI_2022

> <id>
30627

> <plate>
HYCPK24643

> <well>
D17

> <supplier_cmpd_name>
BGT226 (maleate)

> <ctcr_id>
7530

> <supplier_cmpd_id>
HY-13334

> <smiles>
COc1ccc(cn1)c2ccc3ncc4N(C)C(=O)N(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2.OC(=O)\C=C/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NVP-BGT226,NVPBGT226,1245537-68-1,1245537681,"BGT-226 maleate","BGT226 maleate",BGT226,"BGT226 (NVP-BGT226)","BGT226 (NVPBGT226)",UNII-4YG62LG876,UNII4YG62LG876,"BGT226 (maleate)",CHEBI:71953,4YG62LG
876,"1245537-68-1 (maleate)","1245537681 (maleate)",C28H25F3N6O2.C4H4O4,"BGT226 maleate salt","NVP-BGT226 maleate","NVPBGT226 maleate",cc-44,cc44,S2749}

> <pdid>

> <targets>
{PI3K,mTOR,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{57336745}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 N   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  3  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
30628

> <plate>
HYCPK24640

> <well>
L19

> <supplier_cmpd_name>
Brofaromine

> <ctcr_id>
15220

> <supplier_cmpd_id>
HY-13339

> <smiles>
COc1cc(Br)c2oc(cc2c1)C3CCNCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CGP 11305A",HY-13339,Brofaromine,Brofaromine}

> <pdid>
PD060944

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 O   0  0
    3.8787   -9.7587    0.0000 C   0  0
    2.5784  -10.5065    0.0000 O   0  0
    5.1769  -10.5118    0.0000 O   0  0
    5.1748  -12.0126    0.0000 C   0  0
    6.4731  -12.7656    0.0000 C   0  0
    6.4732  -14.2657    0.0000 C   0  0
    7.7722  -15.0157    0.0000 C   0  0
    9.0713  -14.2657    0.0000 C   0  0
    9.0712  -12.7657    0.0000 C   0  0
    7.7722  -12.0157    0.0000 C   0  0
   10.3703  -12.0156    0.0000 Cl  0  0
    7.7722  -16.5157    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 13  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 27 32  1  0
M  END
> <name>
CCI_2022

> <id>
30629

> <plate>
HYCPK24633

> <well>
B14

> <supplier_cmpd_name>
PF-8380

> <ctcr_id>
11773

> <supplier_cmpd_id>
HY-13344

> <smiles>
C1CN(CCN1CCC(=O)c1cc2c(cc1)[nH]c(=O)o2)C(=O)OCc1cc(cc(c1)Cl)Cl

> <pd_targets>
{ENPP2,GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","LPA synthesis","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Metabolism of vitamins and cofactors","Cardiac conduction","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapid repolarisation","Vitamin B5 (pantothe
nate) metabolism"}

> <broad_targets>
{ENPP2}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{F838,PF-8380,PF8380,1144035-53-9,1144035539,"PF 8380",UNII-T582DIM5A4,UNIIT582DIM5A4,T582DIM5A4,CHEMBL3186509,6ZO,"Atx Inhibitor III",MLS006010144,C22H21Cl2N3O5,GTPL9142,SCHEMBL3054811,DTXSID50649524
,EX-A137,EXA137,HMS3740G07,BCP06651,BDBM50187693,MFCD20527274,s8218,ZINC59263715,AKOS0,T3631}

> <pdid>
PD012872

> <targets>
{Autotaxin,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{25265312}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -9.5909   -0.3423    0.0000 Cl  0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  4  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
30630

> <plate>
HYCPK24641

> <well>
C18

> <supplier_cmpd_name>
GABAA receptor agent 1

> <ctcr_id>
15279

> <supplier_cmpd_id>
HY-133486

> <smiles>
[O-][N+](=O)c1ccc2nc([nH]c2c1)c3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133486,"GABAA receptor agent 1","GABAA receptor agent 1"}

> <pdid>
PD157475

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 47  0  0  1  0            999 V2000
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  1  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 N   0  0
    0.2017    6.3663    0.0000 C   0  0
    1.4984    7.1219    0.0000 C   0  0
    1.4934    8.6227    0.0000 C   0  0
    2.7902    9.3782    0.0000 C   0  0
    2.7852   10.8791    0.0000 C   0  0
    4.0820   11.6346    0.0000 C   0  0
    4.0770   13.1346    0.0000 N   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -1.0900   -1.9100    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    0.1702   -4.1842    0.0000 C   0  0  2  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  1  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    1.4909   -6.4149    0.0000 O   0  0
    0.6354   -4.4107    0.0000 N   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  2  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  1  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 29 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 32 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41  3  1  0
 41 42  1  6
 37 43  1  0
 25 44  1  0
 21 45  1  0
 45  8  1  0
 45 46  2  0
M  END
> <name>
CCI_2022

> <id>
30631

> <plate>
HYCPK24642

> <well>
H18

> <supplier_cmpd_name>
Aminohexylgeldanamycin

> <ctcr_id>
15418

> <supplier_cmpd_id>
HY-133571

> <smiles>
CO[C@H]1C[C@H](C)CC2=C(NCCCCCCN)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AHGDM,HY-133571,Aminohexylgeldanamycin,Aminohexylgeldanamycin}

> <pdid>
PD157482

> <targets>
{ADC Cytotoxin,HSP}

> <classes>
{Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    6.8010    0.0568    0.0000 C   0  0
    5.6819    1.0557    0.0000 N   0  0
    5.9880    2.5249    0.0000 C   0  0
    7.4132    2.9954    0.0000 C   0  0
    7.7191    4.4639    0.0000 N   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 16 22  2  0
 22 12  1  0
M  END
> <name>
CCI_2022

> <id>
30632

> <plate>
HYCPK24641

> <well>
J10

> <supplier_cmpd_name>
MS117

> <ctcr_id>
15314

> <supplier_cmpd_id>
HY-133740

> <smiles>
CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133740,MS117,MS117}

> <pdid>
PD157487

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    6.1032    2.4253    0.0000 O   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    7.7426   -0.3981    0.0000 C   0  0
    8.3559   -1.7680    0.0000 C   0  0
    9.8477   -1.9248    0.0000 C   0  0
   10.4578   -3.2952    0.0000 C   0  0
    9.5761   -4.5087    0.0000 C   0  0
    8.0843   -4.3519    0.0000 C   0  0
    7.4742   -2.9816    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 19  2  0
M  END
> <name>
CCI_2022

> <id>
30633

> <plate>
HYCPK24640

> <well>
N5

> <supplier_cmpd_name>
Benpyrine

> <ctcr_id>
15239

> <supplier_cmpd_id>
HY-133807

> <smiles>
O=C1C[C@@H](CN1Cc2ccccc2)Nc3ncnc4[nH]cnc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133807,Benpyrine,Benpyrine}

> <pdid>
PD157488

> <targets>
{TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    7.6981   -3.1578    0.0000 Cl  0  0
    2.5997    1.5004    0.0000 C   0  0
    2.5988    0.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -3.7500    0.0000 N   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8994   -3.7477    0.0000 C   0  0
    5.1974   -2.9959    0.0000 O   0  0
    3.9020   -5.2477    0.0000 O   0  0
    0.7500   -5.2205    0.0000 C   0  0
    1.5000   -6.5178    0.0000 C   0  0
    0.7500   -7.8169    0.0000 C   0  0
   -0.7500   -7.8169    0.0000 C   0  0
   -1.5000   -6.5178    0.0000 C   0  0
   -0.7500   -5.2205    0.0000 C   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 12  1  1
 13  4  1  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16  4  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 11  1  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
30634

> <plate>
HYCPK24633

> <well>
J10

> <supplier_cmpd_name>
Apovincaminic acid (hydrochloride salt)

> <ctcr_id>
13980

> <supplier_cmpd_id>
HY-133813A

> <smiles>
Cl.CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=C2)C(=O)O)c5ccccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133813A,"Apovincaminic acid (hydrochloride salt)","Apovincaminic acid (hydrochloride salt)"}

> <pdid>
PD157490

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -0.3297   -6.2307    0.0000 O   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -5.1519   -4.0729    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 C   0  0
   -2.9512   -1.6536    0.0000 O   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 13  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
30635

> <plate>
HYCPK24643

> <well>
C12

> <supplier_cmpd_name>
AP-1/NF-ºB activation inhibitor 1

> <ctcr_id>
15518

> <supplier_cmpd_id>
HY-133987

> <smiles>
CCOC(=O)c1cnc(nc1NN2C(=O)C=C(C)C2=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133987,"AP-1/NF-ºB activation inhibitor 1","AP-1/NF-ºB activation inhibitor 1"}

> <pdid>
PD157495

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2029   -2.9932    0.0000 O   0  0
   -6.4983   -0.7414    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 N   0  0
   -1.2250   -6.6252    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  2  0
 22 12  1  0
 22 23  1  0
 23  3  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
CCI_2022

> <id>
30636

> <plate>
HYCPK24633

> <well>
D22

> <supplier_cmpd_name>
Varespladib

> <ctcr_id>
4261

> <supplier_cmpd_id>
HY-13402

> <smiles>
CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O

> <pd_targets>
{PLA2G2A,PLA2G2E,PLA2G10,PLA2G6,PLA2G12A,PLA2G12B,PLA2G1B,PLA2G2C,PLA2G2D,PLA2G2F,PLA2G3,PLA2G5}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Phospholipase A<sub>2</sub>"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Acyl chain remodelling of PC","Acyl chain remodeling of CL"}

> <broad_targets>
{PLA2G2A}

> <broad_moa>
{"secretory phospholipase inhibitor"}

> <synonyms>
{Varespladib,172732-68-2,172732682,LY315920,"Varespladib (LY315920)",UNII-2Q3P98DATH,UNII2Q3P98DATH,VAREPLADIB,LY-315920,S-5920,S5920,2Q3P98DATH,CHEMBL148674,"2-((3-(2-amino-2-oxoacetyl)-1-benzyl-2-et
hyl-1H-indol-4-yl)oxy)acetic acid","2((3(2amino2oxoacetyl)1benzyl2ethyl1Hindol4yl)oxy)acetic acid",LY315920Varespladib,((3-(a,((3(a,T2044,S1110}

> <pdid>
PD011132

> <targets>
{Phospholipase,Phospholipase (e.g. PLA)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{155815}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   14.6162   -4.2584    0.0000 C   0  0
   13.1478   -4.5647    0.0000 N   0  0
   12.1471   -3.4462    0.0000 C   0  0
   12.6155   -2.0212    0.0000 O   0  0
   10.6779   -3.7527    0.0000 C   0  0
   10.2119   -5.1785    0.0000 C   0  0
    8.7441   -5.4878    0.0000 C   0  0
    7.7422   -4.3714    0.0000 C   0  0
    8.2083   -2.9456    0.0000 C   0  0
    9.6761   -2.6362    0.0000 C   0  0
   10.1421   -1.2105    0.0000 F   0  0
    6.2733   -4.6785    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 N   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8050   -3.8675    0.0000 N   0  0
    5.2733   -3.5605    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 18 30  1  0
 30 15  1  0
 30 31  1  0
 31 12  2  0
M  END
> <name>
CCI_2022

> <id>
30637

> <plate>
HYCPK24639

> <well>
A10

> <supplier_cmpd_name>
Capmatinib

> <ctcr_id>
1678

> <supplier_cmpd_id>
HY-13404

> <smiles>
CNC(=O)c1ccc(cc1F)c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"c-Met inhibitor"}

> <synonyms>
{capmatinib,1029712-80-8,1029712808,INCB28060,INC-280,INC280,UNII-TY34L4F9OZ,UNIITY34L4F9OZ,INCB-28060,"Capmatinib (INCB28060)",INC28060,NVP-INC280-NX,NVPINC280NX,NVP-INC280,NVPINC280,TY34L4F9OZ,"INCB
 28060","1029712-80-8 (free base)","1029712808 (free base)",C23H17FN6O,Tabrecta,"benzamide hcl","Capmatinib (USAN)",Capmat,T4260,T1963,S2788,"Capmatinib 2HCl",Capmatinib}

> <pdid>
PD012871

> <targets>
{c-Met,Apoptosis,c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25145656}

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    7.8593   -3.5194    0.0000 Cl  0  5
    4.9680   -8.7667    0.0000 C   0  0
    4.4222   -7.3695    0.0000 C   0  0
    5.3593   -6.1982    0.0000 C   0  0
    4.8135   -4.8011    0.0000 C   0  0
    3.3305   -4.5751    0.0000 C   0  0
    2.3935   -5.7464    0.0000 C   0  0
    2.9393   -7.1436    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
   -3.1497   -0.7220    0.0000 C   0  0
   -4.1718    0.3758    0.0000 O   0  0
   -3.5900   -2.1568    0.0000 N   0  0
   -5.0525   -2.4938    0.0000 C   0  0
   -5.4947   -3.9271    0.0000 C   0  0
   -6.9571   -4.2609    0.0000 C   0  0
   -7.9774   -3.1614    0.0000 C   0  0
   -9.4413   -3.4924    0.0000 C   0  0
  -10.4605   -2.3907    0.0000 N   0  3
  -10.0159   -0.9581    0.0000 C   0  0
   -8.9976   -2.0592    0.0000 C   0  0
  -11.9244   -2.7217    0.0000 C   0  0
  -12.3695   -4.1542    0.0000 C   0  0
  -13.8325   -4.4849    0.0000 C   0  0
  -14.8506   -3.3833    0.0000 O   0  0
  -14.4055   -1.9508    0.0000 C   0  0
  -12.9424   -1.6200    0.0000 C   0  0
   -7.5353   -1.7280    0.0000 C   0  0
   -6.0729   -1.3942    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  1  0
 18 19  2  0
 19  9  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 26 37  1  0
 37 38  2  0
 38 23  1  0
M  CHG  2   1  -1  28   1
M  END
> <name>
CCI_2022

> <id>
30638

> <plate>
HYCPK24637

> <well>
F12

> <supplier_cmpd_name>
TAK-779

> <ctcr_id>
14670

> <supplier_cmpd_id>
HY-13406

> <smiles>
[Cl-].Cc1ccc(cc1)c2ccc3CCCC(=Cc3c2)C(=O)Nc4ccc(C[N+](C)(C)C5CCOCC5)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Takeda 779",HY-13406,TAK-779,TAK-779}

> <pdid>
PD050972

> <targets>
{CCR,CXCR,HIV}

> <classes>
{Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -5.2005   -1.5025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 C   0  0
   -9.0939   -5.2610    0.0000 C   0  0
  -10.3906   -6.0149    0.0000 C   0  0
   -9.0989   -3.7610    0.0000 C   0  0
   -7.7890   -7.5067    0.0000 C   0  0
   -9.0868   -8.2587    0.0000 O   0  0
   -6.4888   -8.2546    0.0000 C   0  0
   -6.4864   -9.7546    0.0000 O   0  0
   -5.1909   -7.5025    0.0000 C   0  0
   -3.8915   -8.2535    0.0000 C   0  0
   -3.8912   -9.7535    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -2.5953   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 24  1  0
 36 37  2  0
 37 20  1  0
 37 38  1  0
M  END
> <name>
CCI_2022

> <id>
30639

> <plate>
HYCPK24640

> <well>
N9

> <supplier_cmpd_name>
Gossypol

> <ctcr_id>
3549

> <supplier_cmpd_id>
HY-13407

> <smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O

> <pd_targets>
{TP53,SLC2A1,THRB,AKR1B1,KDM4E,HTT,CASP7,MAPT,CYP2C19,MAPK1,ALOX12,ESR1,ALD,BLM,POLB,MDH2,CYP2C9,LDHA,GUAB,BCL2L1,BCL2,MCL1,AMPC,USP2,BCL2L2,VCP,LDH,KIF11,PKM,RECQL,RORC,KMT2A,MEN1,HPGD,CASP1,HIF1A,TG
R,ALOX15,CYP3A4,CYP1A2,MDH1,HSD17B10,FFP,GAA,ALDH1A1,CYP2D6,LDHB,EIF4G1,LEF,ISPE,ESR2,GALK1,NPSR1,MPG,LMNA,NS1,GROES,GROL,HSPD1,HSPE1,FTL,TST,PYK,MTOR,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Transcription factor",Transporter,Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Ion channel","Membrane receptor","Other nuclear protein","Electrochemical transporte
r","Nuclear receptor",Oxidoreductase,Eraser,Protease,"Cytochrome P450",Kinase,"Other ion channel",Hydrolase,"Primary active transporter",Reader,Transferase,"Family A G protein-coupled receptor","SLC s
uperfamily of solute carriers","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cysteine protease","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 3","Misce
llaneous ion channel","Endoplasmic reticular retrotranslocon family",Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo protease","Peptide receptor (family A GPCR)","SLC02 fami
ly of hexose and sugar alcohol transporters","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Cysteine protease CD clan","Cysteine protease CA clan","Cytochrome P450 family 
2C","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group A","Bcl-2 family","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cy
tochrome P450 family 2D","Metallo protease MAE clan","Short peptide receptor (family A GPCR)","Atypical protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear ho
rmone receptor subfamily 1 group A member 2","Cysteine protease C14 family","Cysteine protease C1A family","Cytochrome P450 2C19","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 
3 group A member 1","Cytochrome P450 2C9","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Meta
llo protease M34 family","Nuclear hormone receptor subfamily 3 group A member 2","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP 
subfamily"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Nuclear hormone receptors","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Peptidases and protein
ases","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","B-cell lymphoma 2 (Bcl-2) protein family",Kinesins,"2.7.1.40 Pyruvate kinases","3.2.1.- Glycosidases","G protein-coupled receptors
","SLC2 family of hexose and sugar alcohol transporters","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","CMGC: C
ontaining CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Steroid hormone receptors","CA: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","CYP1 family
","Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"SLCO family of organic anion transporting polypeptides","Class I transporters","C14: Caspase","Mitogen-activated prot
ein kinases (MAP kinases)","3A. Estrogen receptors","C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Programmed Cell Death","Neuronal System","Immune System","DNA Repair","Vesicle-mediated transport","Cellula
r responses to external stimuli","Signal Transduction","Cell Cycle Checkpoints","Disorders of transmembrane transporters","Post-translational protein modification","Metabolism of lipids","RNA Polymera
se II Transcription",Apoptosis,"Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","DNA Double-Strand Break Repair","Base Excision Repair","Metabolism of carbohydrat
es","The citric acid (TCA) cycle and respiratory electron transport","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Infectiou
s disease","Membrane Trafficking","Cellular responses to stress","Metabolism of amino acids and derivatives","Diseases of metabolism",Translation,"Intracellular signaling by second messengers",Mitotic
,"G1/S DNA Damage Checkpoints","SLC transporter disorders",SUMOylation,"Metabolism of steroids","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsy
naptic signal transmission","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution 
of Abasic Sites (AP sites)","Glucose metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","FLT3 signaling in disease","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR
) signaling pathways","Signaling by Interleukins","SARS-CoV Infections","Intra-Golgi and retrograde Golgi-to-ER traffic","Cellular response to hypoxia","Branched-chain amino acid catabolism","Diseases
 of carbohydrate metabolism","Eukaryotic Translation Initiation","Uptake and actions of bacterial toxins","PIP3 activates AKT signaling","Diseases of glycosylation","Leishmania infection","Base-Excisi
on Repair","AP Site Formation","M Phase","trans-Golgi Network Vesicle Budding","Sulfur amino acid metabolism","p53-Dependent G1/S DNA damage checkpoint","Defective SLC2A1 causes GLUT1 deficiency syndr
ome 1 (GLUT1DS1)","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional Regulation by MECP2","Apoptotic factor-mediated response","Activation of NMDA receptors 
and postsynaptic events","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX1","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway",Gluconeogenesis,"Pyruvate metabolism","Signaling by FLT3 ITD
 and TKD mutants",Inflammasomes,"Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Golgi-to-ER retrograde transport",Glycolysis,"Transcriptional 
regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Ethanol oxidation","Cap-dependent Transl
ation Initiation","Uptake and function of anthrax toxins","Negative regulation of the PI3K/AKT network","Diseases associated with glycosylation precursor biosynthesis","Leishmania parasite growth and 
survival",Depurination,"Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Degradation of cysteine and homocysteine","Bile acid and bile salt metabolism","p53-Dependent G1 DNA Dama
ge Response","SUMOylation of intracellular receptors","Pregnenolone biosynthesis","Regulation of MECP2 expression and activity","Cytochrome c-mediated apoptotic response","Post NMDA receptor activatio
n events",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","RUNX1 regulates estrogen receptor mediated transcription","HDR through Homologous Recombination (HRR)"
,"PCNA-Dependent Long Patch Base Excision Repair","STAT5 activation downstream of FLT3 ITD mutants","The NLRP1 inflammasome","Regulation of TP53 Activity","Attachment and Entry","COPI-dependent Golgi-
to-ER retrograde traffic","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Glyco
gen storage disease type II (GAA)","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Defective
 GALK1 can cause Galactosemia II (GALCT2)","Anti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","Mitotic Anaphase","RUNX1 regulates genes involved in m
egakaryocyte differentiation and platelet function","Sulfide oxidation to sulfate","Recycling of bile acids and salts","Stabilization of p53","Activation of caspases through apoptosome-mediated cleava
ge","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","MAP kinase activation","Biosynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expr
ession and Degradation","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Aromatic amines
 can be N-hydroxylated or N-dealkylated by CYP1A2","Translation initiation complex formation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Autodegradat
ion of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Initiati
on of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor","MCL1 inhibitor"}

> <synonyms>
{gossypol,303-45-7,303457,(-)-Gossypol,()Gossypol,90141-22-3,90141223,Pogosin,(+)-Gossypol,(+)Gossypol,"Tash 1",(R)-Gossypol,(R)Gossypol,(R)-(-)-Gossypol,(R)()Gossypol,"AT 101",(+/-)-Gossypol,(+/)Goss
ypol,"BL 193",ssypol,20300-26-9,20300269,AT101,C30H30O8,NSC56817,"BRN 1917878",CHEMBL51483,"303-45-7 (free)","303457 (free)",2,2'-bi(8-Formyl-1,2'bi(8Formyl1,6,7-t,7t,T6518,14482,1504019,"NSC 56817",G
ossypol,GOSSYPOL}

> <pdid>
PD000766

> <targets>
{Bcl-2 Family}

> <classes>
{antiHIV,antispermatogenic,antineoplastic,Apoptosis}

> <pubchem_cids>
{3503}

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    9.4504    6.4036    0.0000 C   0  0
    9.1445    4.9351    0.0000 C   0  0
    7.7193    4.4647    0.0000 C   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 C   0  0
    5.6819    1.0557    0.0000 C   0  0
    4.2567    0.5852    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 S   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   13.2506    3.4294    0.0000 O   0  0
   13.2506    1.9294    0.0000 C   0  0
   11.9513    1.1798    0.0000 O   0  0
   14.5505    1.1794    0.0000 C   0  0
   15.8498    1.9290    0.0000 O   0  0
   14.5505   -0.3206    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 13  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <name>
CCI_2022

> <id>
30640

> <plate>
HYCPK24637

> <well>
C11

> <supplier_cmpd_name>
Xanomeline (oxalate)

> <ctcr_id>
14643

> <supplier_cmpd_id>
HY-13410

> <smiles>
CCCCCCOc1nsnc1C2=CCCN(C)C2.OC(=O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LY246708 (oxalate)",HY-13410,"Xanomeline (oxalate)","Xanomeline (oxalate)"}

> <pdid>

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    6.3915   -3.3744    0.0000 O   0  0
    1.2738   -8.2484    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0  1  0  0  0
   -3.7921   -2.3319    0.0000 O   0  0
   -3.4418   -3.7904    0.0000 C   0  0  2  0  0  0
   -4.5325   -4.8214    0.0000 C   0  0
   -5.9701   -4.3935    0.0000 O   0  0
   -2.0035   -4.2163    0.0000 C   0  0  1  0  0  0
   -1.6532   -5.6748    0.0000 O   0  0
   -0.9156   -3.1836    0.0000 C   0  0  2  0  0  0
    0.5227   -3.6095    0.0000 O   0  0
   -1.2659   -1.7251    0.0000 C   0  0  1  0  0  0
   -0.1528   -0.7196    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 15  1  0
 24 25  1  6
 15 26  1  0
 26 12  1  0
 26 27  2  0
 27  9  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
M  END
> <name>
CCI_2022

> <id>
30641

> <plate>
HYCPK24643

> <well>
A14

> <supplier_cmpd_name>
Tofogliflozin (hydrate)

> <ctcr_id>
15505

> <supplier_cmpd_id>
HY-13413

> <smiles>
O.CCc1ccc(Cc2ccc3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CSG-452 hydrate",HY-13413,"Tofogliflozin (hydrate)","Tofogliflozin (hydrate)"}

> <pdid>
PD071921

> <targets>
{Reactive Oxygen Species,SGLT}

> <classes>
{Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.3676   -6.2592    0.0000 C   0  0
   -3.8622   -6.2397    0.0000 C   0  0
   -4.6306   -7.5289    0.0000 C   0  0
   -6.1304   -7.5091    0.0000 O   0  0
   -3.8982   -8.8380    0.0000 O   0  0
   -1.3069   -7.3199    0.0000 C   0  0
   -0.2463   -6.2592    0.0000 C   0  0
    1.2536   -6.2404    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 11  1  0
 18 19  2  0
M  END
> <name>
CCI_2022

> <id>
30642

> <plate>
HYCPK24642

> <well>
F4

> <supplier_cmpd_name>
Integrin modulator 1

> <ctcr_id>
15403

> <supplier_cmpd_id>
HY-134130

> <smiles>
Cc1ccccc1NC(=O)N2C(CC(=O)O)CC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134130,"Integrin modulator 1","Integrin modulator 1"}

> <pdid>
PD157499

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    7.7644  -10.5165    0.0000 C   0  0
    9.0672   -9.7731    0.0000 C   0  0
    9.0747   -8.2731    0.0000 C   0  0
    7.7795   -7.5165    0.0000 N   0  0
    6.4767   -8.2600    0.0000 C   0  0
    6.4691   -9.7600    0.0000 C   0  0
    7.7840   -6.0157    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1884    2.6409    0.0000 C   0  0
   -4.6235    3.0601    0.0000 C   0  0
   -4.9782    4.5176    0.0000 C   0  0
   -3.8933    5.5535    0.0000 N   0  0
   -2.4538    5.1320    0.0000 C   0  0
   -2.0991    3.6745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
30643

> <plate>
HYCPK24642

> <well>
D22

> <supplier_cmpd_name>
Dorsomorphin

> <ctcr_id>
1171

> <supplier_cmpd_id>
HY-13418A

> <smiles>
C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5

> <pd_targets>
{EPHA2,FLT1,KDR,PRKAB1,ACVRL1,MKNK1,TGFBR1,BMPR1A,EIF2AK2,BMPR1B,RPS6KA1,ACVR1,BMP4,BMPR2,ACVR1B,TGFBR2,LCK,SRC,FLT3,PRKAA1,PRKAA2,PRKAB2,PRKAG1,PRKAG2,PRKAG3,YES1}

> <pathway_gtopdb>
{Enzyme,Kinase,Protease,"Protein Kinase","Protein kinase regulatory subunit","Metallo protease","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","Other protein kinase g
roup","AGC protein kinase group","Metallo protease MAM clan","Tyrosine protein kinase Eph family","Tyrosine protein kinase VEGFR family","TKL protein kinase STKR family","CAMK protein kinase MAPKAPK f
amily","Other protein kinase PEK family","AGC protein kinase RSK family","Metallo protease M12A subfamily","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","CAMK protein kin
ase CAMK1 family","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase MNK subfamily","Other protein kinase PKR","AGC protein kinase RSK subfamily","TKL protein kinase STKR1","TKL protein k
inase STKR Type 2 subfamily","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","TK: Tyrosine kinase","
CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Other protein kinases","RSK family","Receptor tyrosine kinases (RTKs)","AMPK subfamily","Recepto
r serine/threonine kinase (RSTK) family","MKN subfamily","PEK family","RSK subfamily","Non-receptor tyrosine kinases (nRTKs)","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular end
othelial growth factor) receptor family","Type I receptor serine/threonine kinases","Other PEK family kinases","Type II receptor serine/threonine kinases","Src family","Type III RTKs: PDGFR",CSFR,Kit,
"FLT3 receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Gene expression (Transcription)",Disease,"Immune System","Extracellular matrix organization","Nervous system development","Signaling by Receptor Tyrosin
e Kinases","RNA Polymerase II Transcription","Signaling by TGFB family members","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Innate Immune S
ystem","Elastic fibre formation","Signaling by NODAL","Axon guidance","Signaling by VEGF","Generic Transcription Pathway","Signaling by BMP","Signaling by FGFR","Signaling by TGF-beta Receptor Complex
 in Cancer","Influenza Infection","Toll-like Receptor Cascades","Molecules associated with elastic fibres","Regulation of signaling by NODAL","HIV Infection","Signaling by NTRKs","Signaling by Insulin
 receptor","Leishmania infection","EPH-Ephrin signaling","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Signaling by FGFR4","Loss of Function of SMAD2
/3 in Cancer","NS1 Mediated Effects on Host Pathways","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Leishm
ania parasite growth and survival","EPHA-mediated growth cone collapse","VEGF binds to VEGFR leading to receptor dimerization","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","Negat
ive regulation of FGFR4 signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Inhibition of PKR","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease 
pathogenesis","Signalling to ERKs","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity through Phosphorylation","Spry regulation
 of FGF signaling","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","PI3K Cascade","FCGR3A-mediated IL10 syn
thesis","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","CREB phosphorylation"}

> <broad_targets>
{ACVR1,BMPR1A,BMPR1B,EPHA2,FKBP1A,FLT1,FLT3,KDR,LCK,MKNK1,PRKAA1,RPS6KA1,SRC}

> <broad_moa>
{"AMPK inhibitor"}

> <synonyms>
{dorsomorphin,866405-64-3,866405643,"866405 64 3","Compound C",BML-275,BML275,"BML 275","AMPK Inhibitor, Compound C","Dorsomorphin free base","866405-64-3 (free base)","866405643 (free base)","866405 
64 3 (free base)",UNII-10K52CIC1Z,UNII10K52CIC1Z,"UNII 10K52CIC1Z",10K52CIC1Z,CHEMBL478629,CHEBI:78510,MFCD08705402,"compound C dorsomorphin","Dorsomorphin (Compound C)",T6146,T1977,"EMD 171260","Dors
omorphin dihydrochloride",Dorsomorphin,171260,"COMPOUND C"}

> <pdid>
PD004294

> <targets>
{AMPK,Autophagy,"TGF-² Receptor"}

> <classes>
{Autophagy,Epigenetics,PI3K/Akt/mTOR,TGF-beta/Smad}

> <pubchem_cids>
{11524144}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3400    4.4931    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0  2  0  0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.0507    4.9179    0.0000 N   0  0
   -6.0307    6.0189    0.0000 C   0  0
   -6.4733    7.4530    0.0000 C   0  0
   -5.4533    8.5539    0.0000 C   0  0
   -5.8959    9.9880    0.0000 C   0  0
   -4.8760   11.0890    0.0000 C   0  0
   -5.3185   12.5231    0.0000 C   0  0
   -4.2986   13.6241    0.0000 N   0  0
   -4.6015   15.0801    0.0000 C   0  0
   -5.9654   15.7043    0.0000 O   0  0
   -3.2904   15.8090    0.0000 C   0  0
   -2.1921   14.7873    0.0000 C   0  0
   -2.8244   13.4271    0.0000 C   0  0
   -2.1034   12.1117    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  6  1  0
 19 20  2  0
 20  3  1  0
 12 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 28  1  0
 33 34  2  0
M  END
> <name>
CCI_2022

> <id>
30644

> <plate>
HYCPK24645

> <well>
N21

> <supplier_cmpd_name>
U-73122

> <ctcr_id>
887

> <supplier_cmpd_id>
HY-13419

> <smiles>
COc1ccc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2c1)NCCCCCCN5C(=O)C=CC5=O

> <pd_targets>
{ALOX15,ALDH1A1,LMNA,MAPT,CYP2D6,KMT2A,MEN1,TERT,TRPC2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Reader,Transferase,"Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 2D",
"Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Ion channels","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels",Lipoxygenases,"CYP2 family: drug metabolising subset","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Metabolism of lipids","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Chromosome Maintenance","Biosynthesis of specialized proresol
ving mediators (SPMs)","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Telomere Maintenance","Biosynthesis of DPA-derived SPMs",
"Ethanol oxidation","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Extension of Telomeres","Biosynthesis of DPA
n-3 SPMs","Mitotic Anaphase","Post NMDA receptor activation events",Xenobiotics,"Telomere Extension By Telomerase","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reas
sembly","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{U-73122,U73122,112648-68-7,112648687,"U 73122","U-73,122","U73,122","U-73122 hydrate","U73122 hydrate",CHEMBL1256678,CHEBI:90690,C29H40N2O3,MolMap_000051,MolMap000051,MolMap-000051,"MolMap 000051",BS
PBio_001222,BSPBio001222,BSPBio-001222,"BSPBio 001222",SCHEMBL676619,GTPL5283,DTXSID3036739,EX-A677,EXA677,Bio1_000364,Bio1000364,Bio1-000364,"Bio1 000364",Bio1_000853,Bio1000853,Bio1-000853,"Bio1 000
853",Bio1_001342,Bio1001342,Bio1-001342,"Bio1 001342",HMS3403N03,HMS3649C14,ZINC3778899,27,T6243,nan}

> <pdid>
PD012866

> <targets>
{PLC,Phospholipase C Inhibitor,Ferroptosis,Lipoxygenase,Phospholipase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{104794}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    6.4994    0.7568    0.0000 Br  0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  2  0
 22 23  1  0
 23 11  1  0
 23 15  2  0
M  END
> <name>
CCI_2022

> <id>
30645

> <plate>
HYCPK24634

> <well>
I10

> <supplier_cmpd_name>
KL201

> <ctcr_id>
14150

> <supplier_cmpd_id>
HY-134194

> <smiles>
Brc1ccccc1C(=O)Nc2ncnc3sc4CCCCc4c23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134194,KL201,KL201}

> <pdid>
PD157505

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  3  1  0
  8  9  1  1
  5 10  1  1
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
30646

> <plate>
HYCPK24642

> <well>
A10

> <supplier_cmpd_name>
Zebularine

> <ctcr_id>
7912

> <supplier_cmpd_id>
HY-13420

> <smiles>
OCC1O[C@H]([C@@H](O)[C@H]1O)N2C=CC=NC2=O

> <pd_targets>
{CDA,ADA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Nucleotide salvage","Adenosine turnover","Pyrimidine salvage"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleotide salvage","Pyrimidine salvage","Purine salvage"}

> <broad_targets>
{CDA,DNMT1}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{ZINC13813289,SW219092-1,SW2190921,"1-((2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)pyrimidin-2-one","1((2R,3S,4R,5R)3,4dihydroxy5(hydroxymethyl)oxolan2yl)pyrimidin2one",S7113,Zebularine}

> <pdid>
PD003711

> <targets>
{Autophagy,DNA Methyltransferase}

> <classes>
{Autophagy,Epigenetics}

> <pubchem_cids>
{25886234}

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
   18.5085    0.6162    0.0000 Cl  0  0
   16.0079    1.6984    0.0000 C   0  0
   14.9892    0.5974    0.0000 O   0  0
   13.5253    0.9283    0.0000 C   0  0
   13.0832    2.3617    0.0000 C   0  0
   11.6208    2.6954    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
    9.1366    1.9269    0.0000 C   0  0
    8.1173    0.8252    0.0000 C   0  0
    6.6534    1.1562    0.0000 N   0  0
    6.2088    2.5888    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9837    2.6792    0.0000 O   0  0
   -4.6479    4.1411    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6526   -0.2516    0.0000 O   0  0
   -5.9843   -1.7145    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   11.0427    0.1625    0.0000 C   0  0
   12.5051   -0.1713    0.0000 C   0  0
   12.9445   -1.6063    0.0000 O   0  0
   11.9227   -2.7045    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 18  1  0
 27 28  1  0
 28 29  1  0
 29 15  1  0
 29 30  2  0
  7 31  1  0
 31 32  2  0
 32  4  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
30647

> <plate>
HYCPK24644

> <well>
A8

> <supplier_cmpd_name>
Zatebradine (hydrochloride)

> <ctcr_id>
15628

> <supplier_cmpd_id>
HY-13422

> <smiles>
Cl.COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UL-FS-49,UL-FS-49CL,HY-13422,"Zatebradine (hydrochloride)","Zatebradine (hydrochloride)"}

> <pdid>
PD012864

> <targets>
{HCN Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    1.0161   -3.6157    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    0.0000    2.7767    0.0000 C   0  0
    1.1393    3.7252    0.0000 O   0  0
    0.5656    5.1112    0.0000 C   0  0
   -0.9298    4.9939    0.0000 C   0  0
   -1.2803    3.5354    0.0000 C   0  0
    1.3500    6.3906    0.0000 C   0  0
    2.8171    6.6037    0.0000 S   0  0
    3.0525    8.0851    0.0000 C   0  0
    4.3863    8.7675    0.0000 C   0  0
    4.4634   10.2655    0.0000 O   0  0
    1.7163    8.7668    0.0000 C   0  0
    0.6551    7.7066    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 13  2  0
M  END
> <name>
CCI_2022

> <id>
30648

> <plate>
HYCPK24638

> <well>
M10

> <supplier_cmpd_name>
RITA

> <ctcr_id>
5350

> <supplier_cmpd_id>
HY-13424

> <smiles>
OCc1sc(cc1)c2oc(cc2)c3sc(CO)cc3

> <pd_targets>
{HPGD,ALDH1A1,KMT2A,MEN1,RORC,GLA,MAPT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Oxidoreductase,Reader,"Nuclear receptor",Hydrolase,Protease,Bromodomain,"Nuclear hormone receptor subfamily 1","Cysteine
 protease","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Prostaglandin synthases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Neuronal System","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biosynthesis o
f specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Sphingolipid metabolism","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","Glycosphingolipid metabolism","Activation of NMDA receptors and postsynaptic events","Biosynth
esis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{MDM2}

> <broad_moa>
{"MDM inhibitor"}

> <synonyms>
{RITA,213261-59-7,213261597,"NSC 652287","RITA (NSC 652287)","p53 Activator III, RITA","5,5'-(2,5-Furandiyl)bis-2-thiophenemethanol","5,5'(2,5Furandiyl)bis2thiophenemethanol","SOS BISMETHANOL","(5,5'-
(furan-2,5-diyl)bis(thiophene-5,2-diyl))dimethanol","(5,5'(furan2,5diyl)bis(thiophene5,2diyl))dimethanol",(5-(5-(5-(hydroxymethyl)thiophen-2-yl)furan,(5(5(5(hydroxymethyl)thiophen2yl)furan,T1798,2443,
NSC652287}

> <pdid>
PD003583

> <targets>
{Autophagy,DNA Alkylator/Crosslinker,MDM-2/p53}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{374536}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0933    3.7499    0.0000 O   0  0
   -9.0933    5.2499    0.0000 C   0  0
  -10.3743    4.4695    0.0000 C   0  0
   -9.0581    6.7495    0.0000 C   0  0
   -7.7943    5.9999    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 10  1  0
 21 14  2  0
 11 22  1  0
 22 23  2  0
 24 22  1  6
 24  8  1  0
 24 25  1  0
 25  5  2  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
30649

> <plate>
HYCPK24643

> <well>
F13

> <supplier_cmpd_name>
Deguelin

> <ctcr_id>
3741

> <supplier_cmpd_id>
HY-13425

> <smiles>
COc1cc2OC[C@H]3Oc4c(ccc5OC(C)(C)C=Cc45)C(=O)[C@H]3c2cc1OC

> <pd_targets>
{CYP2C19,TSHR,CYP2D6,HSP90AA1,MAPT,TP53,CYP3A4,RORC,FFP,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Protease,"Nuclear receptor",Transferase,"Cytochrome P450 family 2",
"Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 2C","Glyc
ohormone receptor","Cytochrome P450 family 2D","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 famil
y 1A","Cytochrome P450 2C19","Cytochrome P450 2D6","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrom
e P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","G protein-coupled receptors","Heat shock proteins","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein hormo
ne receptors","CYP3 family","1F. Retinoic acid-related orphans","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Biological oxidations","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Cell Cycle Checkpoint
s","Metabolism of lipids","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Leishmania infection","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic sign
al transmission","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytochrome P450 - a
rranged by substrate type","Leishmania parasite growth and survival","G2/M Transition","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis o
f DHA-derived SPMs","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturatio
n","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","CYP2E1 reactions","ADORA2B mediated an
ti-inflammatory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynth
esis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Loss of Nlp from mitotic centrosomes","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Deguelin,522-17-8,522178,(-)-Deguelin,()Deguelin,(-)-cis-deguelin,()cisdeguelin,DEGUELIN(-),DEGUELIN(),UNII-K5Z93K66IE,UNIIK5Z93K66IE,CHEBI:4357,K5Z93K66IE,MFCD01740600,C23H22O6,SR-01000597503,SR0100
0597503,"CCRIS 8104",Deguelin/,"(-)-Deguelin, Mundulea sericea","()Deguelin, Mundulea sericea",Spectrum_001044,Spectrum001044,Spectrum-001044,"Spectrum 001044",Tocris-1770,Tocris1770,Spectrum2_000298,
Spectrum2000298,Spectrum2-000298,"Spectrum2 000298",Spectru,T6817,201138,DEGUELIN}

> <pdid>
PD002195

> <targets>
{Akt,PI3K,AKT,Apoptosis,Autophagy}

> <classes>
{antineoplastic,antiviral,insecticide,Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{107935}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    3.9055    5.2465    0.0000 O   0  0
    2.6109    7.4988    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25 26  2  0
 26  2  1  0
 26 14  1  0
M  END
> <name>
CCI_2022

> <id>
30650

> <plate>
HYCPK24645

> <well>
L11

> <supplier_cmpd_name>
Roxadustat

> <ctcr_id>
4137

> <supplier_cmpd_id>
HY-13426

> <smiles>
Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12

> <pd_targets>
{EGLN1,FTO,A085R,EGLN2,EGLN3,P4HTM}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","DNA Repair","Cellular responses to stress","DNA Damage Reversal","Cellular response to hypoxia","Reversal of alkylation damage by DNA dioxygenases","Oxygen-d
ependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN1,EGLN2,EGLN3}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{G459,Roxadustat,FG-4592,FG4592,808118-40-3,808118403,"Roxadustat (FG-4592)","Roxadustat (FG4592)",N-((4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl)glycine,N((4Hydroxy1methyl7phenoxy3isoquino
linyl)carbonyl)glycine,ASP1517,UNII-X3O30D9YMX,UNIIX3O30D9YMX,"Glycine, N-((4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl)-","Glycine, N((4hydroxy1methyl7phenoxy3isoquinolinyl)carbonyl)",2-((4
-hydroxy-1-methyl-7,2((4hydroxy1methyl7,T2515,S1007}

> <pdid>
PD011194

> <targets>
{HIF,Ferroptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11256664}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
   13.1824   -2.8683    0.0000 O   0  0
   11.9453   -3.7166    0.0000 N   0  0
   12.0604   -5.2130    0.0000 C   0  0
   13.4134   -5.8607    0.0000 O   0  0
   10.8226   -6.0617    0.0000 C   0  0
   10.9356   -7.5575    0.0000 C   0  0
    9.6967   -8.4031    0.0000 C   0  0
    8.3449   -7.7531    0.0000 N   0  0
    8.2332   -6.2622    0.0000 C   0  0
    9.4708   -5.4117    0.0000 N   0  0
    6.9335   -5.5119    0.0000 N   0  0
    5.5632   -6.1221    0.0000 C   0  0
    4.5594   -5.0075    0.0000 C   0  0  2  0  0  0
    5.3093   -3.7084    0.0000 C   0  0  2  0  0  0
    6.7766   -4.0202    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  1
 15 11  1  0
 14 16  1  0
 16 13  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 22  1  0
 28 29  2  0
 29 19  1  0
M  END
> <name>
CCI_2022

> <id>
30651

> <plate>
HYCPK24642

> <well>
A6

> <supplier_cmpd_name>
Nanatinostat

> <ctcr_id>
15364

> <supplier_cmpd_id>
HY-13432

> <smiles>
ONC(=O)c1ccnc(n1)N2C[C@@H]3[C@H](C2)[C@H]3NCc4ccc5cc(F)ccc5n4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHR-3996,HY-13432,Nanatinostat,Nanatinostat}

> <pdid>
PD157507

> <targets>
{HDAC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 51  0  0  1  0            999 V2000
    8.0260  -14.4205    0.0000 Ca  0  2
    5.5253  -25.3679    0.0000 C   0  0
    4.0332  -25.5221    0.0000 C   0  0  2  0  0  0
    3.4208  -26.8923    0.0000 C   0  0
    4.3004  -28.1083    0.0000 C   0  0
    3.6880  -29.4785    0.0000 C   0  0
    4.5672  -30.6939    0.0000 O   0  0
    2.1960  -29.6327    0.0000 O   0  5
    3.1536  -24.3061    0.0000 C   0  0
    3.7660  -22.9359    0.0000 C   0  0  2  0  0  0
    5.2580  -22.7817    0.0000 C   0  0
    2.8863  -21.7199    0.0000 C   0  0
    3.4987  -20.3497    0.0000 C   0  0  2  0  0  0
    4.9908  -20.1955    0.0000 C   0  0
    2.6191  -19.1337    0.0000 C   0  0
    1.1270  -19.2878    0.0000 O   0  0
    3.2315  -17.7635    0.0000 C   0  0
    2.3519  -16.5475    0.0000 C   0  0
    0.8598  -16.7016    0.0000 O   0  5
    2.9643  -15.1773    0.0000 C   0  0  2  0  0  0
    4.4563  -15.0231    0.0000 C   0  0
    2.0846  -13.9613    0.0000 C   0  0
    2.6971  -12.5911    0.0000 C   0  0  2  0  0  0
    4.1891  -12.4369    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0  1  0  0  0
    3.6547   -7.2645    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0  1  0  0  0
   -0.2091   -6.3568    0.0000 O   0  0
    1.8954   -4.8324    0.0000 C   0  0  1  0  0  0
    3.3874   -4.6783    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0  1  0  0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -1.5034    1.8660    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -2.3042   -0.6175    0.0000 C   0  0  1  0  0  0
   -2.1092   -2.0918    0.0000 C   0  0
   -3.4703   -2.7222    0.0000 C   0  0
   -4.4904   -1.6225    0.0000 C   0  0  2  0  0  0
   -5.0582   -3.0109    0.0000 C   0  0
   -3.7598   -0.3125    0.0000 O   0  0
   -5.3634   -0.4181    0.0000 C   0  0  1  0  0  0
   -6.8526   -0.5972    0.0000 C   0  0
   -4.7742    0.9614    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 37  1  0
 40 43  1  0
 43 44  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 43  1  0
 46 49  1  0
 49 50  1  1
 49 51  1  0
M  CHG  3   1   2   8  -1  19  -1
M  END
> <name>
CCI_2022

> <id>
30652

> <plate>
HYCPK24642

> <well>
O8

> <supplier_cmpd_name>
Ionomycin (calcium)

> <ctcr_id>
15492

> <supplier_cmpd_id>
HY-13434A

> <smiles>
[Ca+2].C[C@H](CCC(=O)[O-])C[C@H](C)C[C@H](C)C(=O)\C=C(/[O-])\[C@H](C)C[C@H](C)C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SQ23377 (calcium)",HY-13434A,"Ionomycin (calcium)","Ionomycin (calcium)"}

> <pdid>

> <targets>
{Antibiotic,Apoptosis,Bacterial,Calcium Channel,PKC}

> <classes>
{Anti-infection,Apoptosis,Epigenetics,Membrane Transporter/Ion Channel,Neuronal Signaling,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 32  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
   -3.8995   -0.7554    0.0000 C   0  0
   -5.1983   -1.5058    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8912   -8.2640    0.0000 O   0  0
    3.8934   -9.7640    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0  2  0  0  0
    1.1517   -5.2325    0.0000 C   0  0
   -0.3165   -5.5398    0.0000 C   0  0
   -1.0625   -4.2384    0.0000 N   0  0
   -0.0554   -3.1268    0.0000 C   0  0
   12.7876   -4.1324    0.0000 Cl  0  0
   10.2876   -4.1324    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14  3  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 26 15  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
CCI_2022

> <id>
30653

> <plate>
HYCPK24646

> <well>
A10

> <supplier_cmpd_name>
PF429242 (dihydrochloride)

> <ctcr_id>
13382

> <supplier_cmpd_id>
HY-13447A

> <smiles>
O=C(c1ccc(CN(CC)CC)cc1)N(CCc1ccccc1OC)[C@@H]1CCNC1.Cl.Cl

> <pd_targets>
{PLAU,F10,MBTPS1}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease SB clan","Serine protease S1A subfamily","Serine protease S8A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","SB: Serine (S) Peptidases","S1: Chymotrypsin","S8: Subtilisin"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Innate Immune System","Diseases of hemostasis","Metabolism of lipids","Neutrophil degranulation","Defects of contact activation system (CAS) and kallikrein/kinin s
ystem (KKS)","Metabolism of steroids","Defective factor IX causes hemophilia B","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Defective F9 variant does not activate FX"}

> <broad_targets>
{MBTPS1}

> <broad_moa>
{"SREBP inhibitor"}

> <synonyms>
{"PF429242 (dihydrochloride)",2248666-66-0,2248666660,"PF 429242 dihydrochloride","PF429242 dihydrochloride",CHEMBL4568514,EX-A3396,EXA3396,HY-13447A,HY13447A,AKOS024457575,CS-6890,CS6890,T4317,"PF 42
9242"}

> <pdid>
PD070228

> <targets>
{SREBP1,Fatty Acid Synthase (FASN),Virus Protease}

> <classes>
{Membrane transporter/Ion channel,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{90488837}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2531    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3021   -5.2508    0.0000 C   0  0
   -2.6022   -5.9990    0.0000 O   0  0
   -0.0044   -6.0031    0.0000 O   0  0
    3.8963    3.7531    0.0000 C   0  0
    3.8941    5.2531    0.0000 O   0  0
    5.1966    3.0054    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21  4  1  0
 21 13  2  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
  7 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
30654

> <plate>
HYCPK24640

> <well>
F19

> <supplier_cmpd_name>
Nedocromil

> <ctcr_id>
15158

> <supplier_cmpd_id>
HY-13448

> <smiles>
CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FPL 59002",HY-13448,Nedocromil,Nedocromil}

> <pdid>
PD010062

> <targets>
{Histamine Receptor,Leukotriene Receptor,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -2.5796    7.5040    0.0000 I   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -2.5938   -6.0017    0.0000 O   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1902   -7.5070    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 16  1  0
 26 27  2  0
  5 28  1  0
M  END
> <name>
CCI_2022

> <id>
30655

> <plate>
HYCPK24644

> <well>
J7

> <supplier_cmpd_name>
TAK-733

> <ctcr_id>
6829

> <supplier_cmpd_id>
HY-13449

> <smiles>
CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(CC(O)CO)C3=O)F

> <pd_targets>
{MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{SCHEMBL1528609,CHEMBL2131626,HMS3656L03,NCGC00389376-01,NCGC0038937601,AK186819,DA-48192,DA48192,FT-0774097,FT0774097,T6692,S2617,TAK-733}

> <pdid>
PD010918

> <targets>
{MEK}

> <classes>
{MAPK}

> <pubchem_cids>
{67065878}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0008    0.0000 C   0  0
   -2.5981    4.5008    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 N   0  0
   -5.3371    2.9810    0.0000 C   0  0
   -6.8040    3.2901    0.0000 C   0  0  2  0  0  0
   -7.5561    4.5879    0.0000 N   0  0
   -9.0561    4.5856    0.0000 C   0  0
   -9.8040    3.2853    0.0000 C   0  0
   -9.0520    1.9875    0.0000 O   0  0
   -7.5520    1.9899    0.0000 C   0  0  1  0  0  0
   -6.5472    0.8772    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 17  1  0
 22 23  1  0
 23 15  1  0
 14 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 10  1  0
 27 28  1  0
 28  4  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
30656

> <plate>
HYCPK24636

> <well>
F11

> <supplier_cmpd_name>
Finafloxacin

> <ctcr_id>
14510

> <supplier_cmpd_id>
HY-13451

> <smiles>
OC(=O)C1=CN(C2CC2)c3c(C#N)c(N4C[C@@H]5NCCO[C@H]5C4)c(F)cc3C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13451,Finafloxacin,Finafloxacin}

> <pdid>
PD009392

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -3.9014    6.7525    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  3  0
M  END
> <name>
CCI_2022

> <id>
30657

> <plate>
HYCPK24643

> <well>
O17

> <supplier_cmpd_name>
BAY 11-7082

> <ctcr_id>
845

> <supplier_cmpd_id>
HY-13453

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)C=CC#N

> <pd_targets>
{ALD,RORC,ALDH1A1,FFP,REP,MAPT,NFKB1,NFKB2,RELA,NLRP3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Unclassified protein","Nuclear receptor",Oxidoreductase,Transferase,Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear ho
rmone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamil
y"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Nuclear hormone receptors","Anti-infective targets","Catalytic receptors","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","Viral protein targets"
,"Pattern recognition receptors",Atypical,"Coronavirus (CoV) proteins","NOD-like receptor family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Neuronal System","Immune System","RNA Polymerase II Transcription","Biological oxidations","Infectious disease","Transmission across Chemical Syn
apses","Innate Immune System","Generic Transcription Pathway","Phase I - Functionalization of compounds","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Toll-l
ike Receptor Cascades","Leishmania infection","Transcriptional regulation by RUNX3","Ethanol oxidation","SARS-CoV-2 Infection","Activation of NMDA receptors and postsynaptic events","Toll Like Recepto
r 5 (TLR5) Cascade","Cell recruitment (pro-inflammatory response)","Transcriptional Regulation by TP53","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-2 Genome Replication and Transcri
ption","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Purinergic signaling in leishmaniasis infection","Regulation of TP53 Activity","Replication of the SARS-CoV-
2 genome","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradat
ion"}

> <broad_targets>
{RELA}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{"AY 11708",3-(p-Tolylsulfonyl)acrylonitrile,3(pTolylsulfonyl)acrylonitrile,3-(4-Tolylsulfonyl)acrylonitrile,3(4Tolylsulfonyl)acrylonitrile,1424-48-2,1424482,3-(4-methylphenyl)sulfonyl-2-propenenitril
e,3(4methylphenyl)sulfonyl2propenenitrile,"Caswell No. 859A","2-Propenenitrile, 3-((4-methylphenyl)sulfonyl)-","2Propenenitrile, 3((4methylphenyl)sulfonyl)",3-(4-methylphenyl)sulfonylprop-2-enenitrile
,3(4methylphenyl)sulfonylprop2enenitrile,3-(p-Tol,3(pTol,T1902,"EMD 196870",EI-278,"BAY 11-7082",196870}

> <pdid>
PD002682

> <targets>
{"IKK pathway",Apoptosis,Autophagy,Deubiquitinase,IKK}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,NF-ºB}

> <pubchem_cids>
{2301}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
    0.0000    3.0050    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1887   -6.0105    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
 14  4  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
CCI_2022

> <id>
30658

> <plate>
HYCPK24638

> <well>
M6

> <supplier_cmpd_name>
IMT1

> <ctcr_id>
14901

> <supplier_cmpd_id>
HY-134539

> <smiles>
CC(Oc1ccc2C(=CC(=O)Oc2c1)c3ccccc3C)C(=O)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134539,IMT1,IMT1}

> <pdid>
PD157515

> <targets>
{DNA/RNA Synthesis,Mitochondrial Metabolism}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 O   0  0
   -4.8053   -4.6666    0.0000 C   0  0
   -6.2966   -4.8284    0.0000 O   0  0
   -3.9195   -5.8781    0.0000 N   0  0
   -4.5249   -7.2514    0.0000 C   0  0
   -3.6413   -8.4636    0.0000 C   0  0
   -4.2492   -9.8349    0.0000 C   0  0
   -5.7407   -9.9941    0.0000 C   0  0
   -6.3517  -11.3650    0.0000 C   0  0
   -7.8443  -11.5221    0.0000 N   0  0
   -8.4570  -12.8913    0.0000 C   0  0
   -9.9491  -13.0454    0.0000 C   0  0
  -10.8285  -11.8303    0.0000 O   0  0
  -10.2159  -10.4611    0.0000 C   0  0
   -8.7239  -10.3070    0.0000 C   0  0
   -6.6244   -8.7820    0.0000 C   0  0
   -6.0165   -7.4107    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 19 27  1  0
 27 28  2  0
 28 16  1  0
M  END
> <name>
CCI_2022

> <id>
30659

> <plate>
HYCPK24640

> <well>
H15

> <supplier_cmpd_name>
CID 2011756

> <ctcr_id>
11445

> <supplier_cmpd_id>
HY-13454

> <smiles>
Clc1cccc(c1)c1ccc(o1)C(=O)Nc1ccc(CN2CCOCC2)cc1

> <pd_targets>
{HPGD,L3MBTL1,ALDH1A1,ARFGAP1,KMT2A,MEN1,FTL,PRKD1,HSD17B10,TSHR,MAPK1,MAPT,LEF,AMPC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Protease,Reader,Oxidoreductase,Kinase,"Cysteine protease","Methyl-lysine/arginine binding protein",Bromodomain,"Protein Kinase","Cysteine protease
 CA clan","MBT domain","CAMK protein kinase group","Cysteine protease C1A family","CAMK protein kinase PKD family","Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor",H
ydrolase,"Peptide receptor (family A GPCR)","Metallo protease","Glycohormone receptor","CMGC protein kinase group","Metallo protease MAE clan","CMGC protein kinase MAPK family","Metallo protease M34 f
amily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Kinases (EC 2.7.x.x)","Prostaglandin synthases","CAMK: Calcium/calmodulin-dependent protein kinases","Protein kinase D (PKD) family",Receptors,"G protein-coupled recept
ors","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Vesicle-mediated transport","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Membrane Trafficking","Biosynthesis of spec
ialized proresolving mediators (SPMs)","Generic Transcription Pathway","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Sphingolipid metabolism","Biosynthesis of DHA-d
erived SPMs","Transcriptional Regulation by TP53","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Sphingolipid de novo biosynthesis","Biosynthesis of D-series resolvins","Regulation of TP53
 Activity","Regulation of TP53 Activity through Methylation",Disease,"Immune System","Neuronal System","Metabolism of amino acids and derivatives","Infectious disease","Innate Immune System","Transmis
sion across Chemical Synapses","Branched-chain amino acid catabolism","Leishmania infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and
 actions of bacterial toxins","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax tox
ins","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytoki
nes production","MAP kinase activation","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PKD1}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{ID201175,638156-11-3,638156113,CID-2011756,CID2011756,"CID 2011756",5-(3-chlorophenyl)-N-(4-(morpholinomethyl)phenyl)furan-2-carboxamide,5(3chlorophenyl)N(4(morpholinomethyl)phenyl)furan2carboxamide,
5-(3-chlorophenyl)-N-(4-(morpholin-4-ylmethyl)phenyl)furan-2-carboxamide,5(3chlorophenyl)N(4(morpholin4ylmethyl)phenyl)furan2carboxamide,MLS000557592,5-(3-Chlorophenyl)-N-(4-(morpholinometh,5(3Chlorop
henyl)N(4(morpholinometh,T1863}

> <pdid>
PD012863

> <targets>
{PKD}

> <classes>
{Apoptosis}

> <pubchem_cids>
{2011756}

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    7.5973   -2.9998    0.0000 Cl  0  0
    5.0973   -2.9998    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 O   0  0
   -7.7912   -3.0031    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5950   -3.0008    0.0000 S   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
    0.0098   -5.9988    0.0000 C   0  0
    0.0129   -7.4988    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24  8  1  0
 24 25  2  0
 25  5  1  0
M  END
> <name>
CCI_2022

> <id>
30660

> <plate>
HYCPK24639

> <well>
G19

> <supplier_cmpd_name>
LDN-192960 (hydrochloride)

> <ctcr_id>
15007

> <supplier_cmpd_id>
HY-13455A

> <smiles>
Cl.Cl.COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13455A,"LDN-192960 (hydrochloride)","LDN-192960 (hydrochloride)"}

> <pdid>
PD101718

> <targets>
{DYRK,Haspin Kinase}

> <classes>
{Cell Cycle/DNA Damage,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
   10.2984   -1.5012    0.0000 Cl  0  0
    3.8919   -5.2525    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0  2  0  0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4978   -0.7562    0.0000 C   0  0
    7.7962   -1.5074    0.0000 F   0  0
    6.4997    0.7438    0.0000 F   0  0
    7.7977   -0.0076    0.0000 F   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 20 15  1  0
  5 21  1  1
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
30661

> <plate>
HYCPK24637

> <well>
F16

> <supplier_cmpd_name>
Enpatoran (hydrochloride)

> <ctcr_id>
14672

> <supplier_cmpd_id>
HY-134581A

> <smiles>
Cl.N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"M5049 (hydrochloride)",HY-134581A,"Enpatoran (hydrochloride)","Enpatoran (hydrochloride)"}

> <pdid>
PD134021

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 Cl  0  0
   -6.4954    0.7439    0.0000 N   0  0
   -6.4955   -0.7562    0.0000 C   0  0
   -7.7945   -1.5062    0.0000 C   0  0
   -9.0936   -0.7562    0.0000 N   0  0
   -9.0936    0.7438    0.0000 C   0  0
   -7.7945    1.4938    0.0000 C   0  0
  -10.3949   -1.5039    0.0000 C   0  0
  -10.3975   -3.0039    0.0000 O   0  0
  -11.6936   -0.7517    0.0000 C   0  0
  -12.9949   -1.4994    0.0000 C   0  0
  -14.2935   -0.7472    0.0000 S   0  0
  -15.5941   -1.4945    0.0000 O   0  0
  -15.5912    0.0053    0.0000 O   0  0
  -14.2909    0.7528    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
30662

> <plate>
HYCPK24645

> <well>
F20

> <supplier_cmpd_name>
PF-5274857

> <ctcr_id>
6099

> <supplier_cmpd_id>
HY-13459

> <smiles>
Cc1cnc(c(C)c1)c2cc(ncc2Cl)N3CCN(CC3)C(=O)CCS(=O)(=O)C

> <pd_targets>
{SMO}

> <pathway_gtopdb>
{"Membrane receptor","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{"Organelle biogenesis and maintenance","Cilium Assembly","Cargo trafficking to the periciliary membrane","BBSome-mediated cargo-targeting to cilium"}

> <broad_targets>
{SMO}

> <broad_moa>
{"smoothened receptor antagonist"}

> <synonyms>
{F527485,PF-5274857,PF5274857,1373615-35-0,1373615350,"PF-5274857 freebase","PF5274857 freebase","1373615-35-0 (free base)","1373615350 (free base)",C20H25ClN4O3S,cc-682,cc682,MLS006011067,SCHEMBL2715
391,CHEMBL3186656,DTXSID70719132,BDBM162989,HMS3656N06,BCP32887,EX-A3007,EXA3007,s2777,ZINC87493318,AKOS025149424,CCG-269089,CCG269089,CS-1206,CS1206,Q,S2777}

> <pdid>
PD069480

> <targets>
{Smoothened,Hedgehog/Smoothened,Smo}

> <classes>
{Stem Cells & Wnt,Stem Cell/Wnt}

> <pubchem_cids>
{56956240}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
   10.3003   -3.0005    0.0000 Cl  0  0
    7.7996   -1.4883    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 Cl  0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
30663

> <plate>
HYCPK24642

> <well>
J22

> <supplier_cmpd_name>
653-47 (hydrochloride)

> <ctcr_id>
15439

> <supplier_cmpd_id>
HY-134598A

> <smiles>
Cl.NCCCOc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134598A,"653-47 (hydrochloride)","653-47 (hydrochloride)"}

> <pdid>
PD157518

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
30664

> <plate>
HYCPK24642

> <well>
B13

> <supplier_cmpd_name>
LY-364947

> <ctcr_id>
11450

> <supplier_cmpd_id>
HY-13462

> <smiles>
[nH]1ncc(c1c1ccccn1)c1ccnc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Y36494,396129-53-6,396129536,LY-364947,LY364947,4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)quinoline,4(3(pyridin2yl)1Hpyrazol4yl)quinoline,4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE,4(3PYRIDIN2YL1HPYRAZOL4
YL)QUINOLINE,"TGF-beta RI Kinase Inhibitor","TGFbeta RI Kinase Inhibitor","HTS 466284","TbetaR-I Inhibitor","TbetaRI Inhibitor","LY 364947",HTS-466284,HTS466284,CHEMBL261454,4-(3-pyridin-2-yl)(1h),4(3
pyridin2yl)(1h),T2048}

> <pdid>

> <targets>
{CK1¦Ä,MLK-7K,TGF¦ÂRI,TGF¦ÂRII,RIPK2}

> <classes>
{Metabolism,Apoptosis,MAPK,"Stem Cells"}

> <pubchem_cids>
{447966}

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    6.3982    5.0028    0.0000 Cl  0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 Cl  0  0
   -6.4987    3.7473    0.0000 C   0  0
   -7.7979    2.9975    0.0000 O   0  0
   -6.4989    5.2481    0.0000 N   0  0
   -7.7983    5.9992    0.0000 C   0  0
   -7.9386    7.4798    0.0000 N   0  0
   -9.4063    7.7893    0.0000 C   0  0
  -10.0189    9.1594    0.0000 C   0  0
   -9.3659   10.4903    0.0000 C   0  0
  -10.4554   11.5214    0.0000 C   0  0
  -10.2616   13.0088    0.0000 Cl  0  0
  -11.7726   10.8039    0.0000 C   0  0
  -11.4973    9.3294    0.0000 S   0  0
  -10.1542    6.4891    0.0000 C   0  0
   -9.1488    5.3760    0.0000 S   0  0
  -11.6465    6.3299    0.0000 N   0  0
  -12.6149    7.4689    0.0000 C   0  0
  -14.0902    7.1980    0.0000 C   0  0
  -14.5933    5.7848    0.0000 N   0  0
  -13.6210    4.6426    0.0000 C   0  0
  -12.1456    4.9135    0.0000 C   0  0
  -16.0693    5.5137    0.0000 C   0  0
  -17.0436    6.6544    0.0000 C   0  0
  -18.5185    6.3811    0.0000 C   0  0
  -19.0192    4.9672    0.0000 C   0  0
  -18.0451    3.8265    0.0000 C   0  0
  -16.5702    4.0998    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 24  1  0
 23 30  2  0
 30 31  1  0
 31 21  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
M  END
> <name>
CCI_2022

> <id>
30665

> <plate>
HYCPK24637

> <well>
F18

> <supplier_cmpd_name>
Avatrombopag (hydrochloride)

> <ctcr_id>
14673

> <supplier_cmpd_id>
HY-13463B

> <smiles>
Cl.OC(=O)C1CCN(CC1)c2ncc(cc2Cl)C(=O)Nc3nc(c4cc(Cl)cs4)c(s3)N5CCN(CC5)C6CCCCC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AKR-501 (hydrochloride)","E5501 (hydrochloride)","YM477 (hydrochloride)",HY-13463B,"Avatrombopag (hydrochloride)","Avatrombopag (hydrochloride)"}

> <pdid>
PD058745

> <targets>
{Thrombopoietin Receptor}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 N   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -5.1983    1.4943    0.0000 O   0  0
   -3.8967   -0.7548    0.0000 C   0  0  2  0  0  0
   -5.1934   -1.5089    0.0000 C   0  0
   -5.1888   -3.0089    0.0000 C   0  0
   -3.8875   -3.7549    0.0000 C   0  0  1  0  0  0
   -3.8829   -5.2549    0.0000 C   0  0
   -2.5907   -3.0009    0.0000 C   0  0
   -2.5953   -1.5009    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.8175    3.8555    0.0000 C   0  0
   -3.3584    5.2835    0.0000 C   0  0
   -1.8584    5.2882    0.0000 S   0  0
   -1.3905    3.8630    0.0000 C   0  0
    0.0332    3.3965    0.0000 C   0  0
    0.3409    1.9284    0.0000 O   0  0
    1.1518    4.3972    0.0000 O   0  0
    2.5771    3.9300    0.0000 K   0  0
   -4.2442    6.4949    0.0000 C   0  0
   -5.7385    6.4455    0.0000 C   0  0
   -6.5303    7.7195    0.0000 C   0  0
   -5.8229    9.0422    0.0000 C   0  0
   -4.3236    9.0909    0.0000 C   0  0
   -3.5318    7.8169    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  6
  9 10  1  0
 10 11  2  0
 12 10  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 12  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
30666

> <plate>
HYCPK24636

> <well>
N3

> <supplier_cmpd_name>
VCH-916

> <ctcr_id>
14591

> <supplier_cmpd_id>
HY-13465

> <smiles>
CO[C@@H]1CC[C@H](CC1)N(C(=O)[C@@H]2CC[C@@H](C)CC2)c3cc(sc3C(=O)O[K])C4=CCCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13465,VCH-916,VCH-916}

> <pdid>

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 N   0  0
   -3.6600   -4.2345    0.0000 C   0  0
   -5.1600   -4.2293    0.0000 C   0  0
   -5.9055   -2.9276    0.0000 N   0  0
   -5.9145   -5.5257    0.0000 N   0  0
   -5.1690   -6.8273    0.0000 C   0  0
   -3.6690   -6.8325    0.0000 C   0  0
   -2.9145   -5.5361    0.0000 C   0  0
   -1.4469   -5.2297    0.0000 N   0  0
   -0.3275   -6.2254    0.0000 C   0  0
    1.0973   -5.7538    0.0000 C   0  0
    2.2188   -6.7512    0.0000 N   0  0
    3.6436   -6.2796    0.0000 C   0  0
    4.7651   -7.2770    0.0000 C   0  0
    6.1891   -6.8057    0.0000 C   0  0
    4.4617   -8.7460    0.0000 C   0  0
    5.8854   -8.2744    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 14  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
30667

> <plate>
HYCPK24638

> <well>
K18

> <supplier_cmpd_name>
Debio 0932

> <ctcr_id>
14875

> <supplier_cmpd_id>
HY-13469

> <smiles>
CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CUDC-305,HY-13469,"Debio 0932","Debio 0932"}

> <pdid>
PD052352

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2091    2.9917    0.0000 N   0  0
   -6.5125    3.7357    0.0000 C   0  0
   -7.8076    2.9789    0.0000 O   0  0
   -6.5208    5.2365    0.0000 C   0  0
   -7.8225    5.9820    0.0000 C   0  0
   -7.8277    7.4820    0.0000 C   0  0
   -6.5314    8.2366    0.0000 C   0  0
   -6.5335    9.7374    0.0000 C   0  0
   -5.2354   10.4906    0.0000 N   0  0
   -5.2376   11.9914    0.0000 C   0  0
   -6.5379   12.7391    0.0000 O   0  0
   -3.9394   12.7445    0.0000 C   0  0
   -3.9416   14.2445    0.0000 C   0  0
   -5.2297    7.4912    0.0000 C   0  0
   -5.2244    5.9912    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  2  0
 29 18  1  0
  7 30  1  0
 30 31  2  0
 31  4  1  0
M  END
> <name>
CCI_2022

> <id>
30668

> <plate>
HYCPK24640

> <well>
J5

> <supplier_cmpd_name>
EN4

> <ctcr_id>
15203

> <supplier_cmpd_id>
HY-134761

> <smiles>
CCOc1ccc(Oc2ccccc2NC(=O)c3ccc(CNC(=O)C=C)cc3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134761,EN4,EN4}

> <pdid>
PD155926

> <targets>
{c-Myc}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -0.0447  -11.9888    0.0000 N   0  0
    1.2492  -12.7476    0.0000 C   0  0
    1.2385  -14.2476    0.0000 O   0  0
    2.5538  -12.0056    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -7.0636   -6.1050    0.0000 F   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -8.1273   -1.0189    0.0000 F   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 22 32  1  0
 32 19  1  0
 32 33  2  0
 33 16  1  0
 14 34  1  0
 34 35  2  0
 35 11  1  0
M  END
> <name>
CCI_2022

> <id>
30669

> <plate>
HYCPK24645

> <well>
A4

> <supplier_cmpd_name>
AS1810722

> <ctcr_id>
15760

> <supplier_cmpd_id>
HY-134772

> <smiles>
NC(=O)CN1CCN(CC1)c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134772,AS1810722,AS1810722}

> <pdid>
PD157526

> <targets>
{Cytochrome P450,STAT}

> <classes>
{JAK/STAT Signaling,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 N   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    1.2820    8.2493    0.0000 C   0  0
    1.2758    9.7493    0.0000 F   0  0
   -0.0142    7.4944    0.0000 F   0  0
   -0.0200    8.9942    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 Cl  0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28  5  1  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
30670

> <plate>
HYCPK24643

> <well>
G8

> <supplier_cmpd_name>
MLT-943

> <ctcr_id>
15545

> <supplier_cmpd_id>
HY-134820

> <smiles>
CO[C@@H](C)c1c(NC(=O)Nc2ccnc(c2)C(F)(F)F)cnc3cc(Cl)nn13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134820,MLT-943,MLT-943}

> <pdid>
PD157530

> <targets>
{MALT1}

> <classes>
{Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    3.9027   -2.2457    0.0000 C   0  0
    5.2029   -2.9932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 F   0  0
    1.2947   -3.7531    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -6.4894   -0.7589    0.0000 F   0  0
   -7.7955    1.4868    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
30671

> <plate>
HYCPK24634

> <well>
C22

> <supplier_cmpd_name>
AAK1-IN-1

> <ctcr_id>
14085

> <supplier_cmpd_id>
HY-134829

> <smiles>
CC(C)C[C@](C)(N)COc1ccc(nc1C(F)F)c2ccnc(c2)C(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134829,AAK1-IN-1,AAK1-IN-1}

> <pdid>
PD157533

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
    4.0960  -13.6630    0.0000 C   0  0
    3.4487  -12.3098    0.0000 O   0  0
    4.2965  -11.0714    0.0000 N   0  0
    3.6488   -9.7176    0.0000 C   0  0
    2.1533   -9.6021    0.0000 O   0  0
    4.4967   -8.4792    0.0000 N   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 F   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.4291    3.2465    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -1.2250   -6.6252    0.0000 C   0  0
    0.7550   -5.7150    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7986    2.9880    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 15  1  0
 31 32  2  0
 32 13  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 28 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  2  0
 44 37  1  0
M  END
> <name>
CCI_2022

> <id>
30672

> <plate>
HYCPK24639

> <well>
L21

> <supplier_cmpd_name>
GnRH antagonist 2

> <ctcr_id>
15061

> <supplier_cmpd_id>
HY-134864

> <smiles>
CONC(=O)Nc1ccc(cc1)n2nc3N(Cc4c(F)cccc4F)C(=O)N(C(=O)c3c2CN(C)C)c5ccc(OC)nn5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-134864,"GnRH antagonist 2","GnRH antagonist 2"}

> <pdid>
PD157537

> <targets>
{GnRH Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 N   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9674   -6.0409    0.0000 N   0  0
  -14.2687   -5.2932    0.0000 C   0  0
  -14.2713   -3.7932    0.0000 O   0  0
  -15.5674   -6.0454    0.0000 N   0  0
  -16.8687   -5.2977    0.0000 C   0  0
  -18.2201   -5.9187    0.0000 C   0  0
  -19.2238   -4.8040    0.0000 C   0  0
  -18.4738   -3.5050    0.0000 O   0  0
  -17.0066   -3.8168    0.0000 N   0  0
  -20.7138   -4.9606    0.0000 C   0  0
  -21.3248   -6.3306    0.0000 C   0  0
  -21.5951   -3.7469    0.0000 C   0  0
  -22.2057   -5.1167    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 31  2  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 26 40  1  0
 40 41  2  0
 41 23  1  0
M  END
> <name>
CCI_2022

> <id>
30673

> <plate>
HYCPK24639

> <well>
M15

> <supplier_cmpd_name>
AC710

> <ctcr_id>
15068

> <supplier_cmpd_id>
HY-13493

> <smiles>
CCN1C(C)(C)CC(CC1(C)C)Oc2ccc(nc2)C(=O)Nc3ccc(NC(=O)Nc4cc(on4)C(C)(C)C)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13493,AC710,AC710}

> <pdid>
PD038508

> <targets>
{PDGFR,c-Kit,FLT3}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    9.0907   -5.2832    0.0000 C   0  0
    7.7876   -6.0260    0.0000 C   0  0
    6.4915   -5.2692    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    1.2931   -5.2490    0.0000 O   0  0
    2.5844   -7.5034    0.0000 N   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8756   -9.7579    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4978   -0.7563    0.0000 N   0  0
   -6.5026    0.7438    0.0000 C   0  0
   -7.8041    1.4897    0.0000 C   0  0
   -9.1007    0.7355    0.0000 N   0  0
   -9.0959   -0.7645    0.0000 C   0  0
   -7.7945   -1.5103    0.0000 C   0  0
  -10.4021    1.4814    0.0000 C   0  0
   -0.6890    4.0818    0.0000 C   0  0
   -0.2237    5.5078    0.0000 C   0  0
   -2.1567    3.7722    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
 20 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <name>
CCI_2022

> <id>
30674

> <plate>
HYCPK24642

> <well>
E3

> <supplier_cmpd_name>
GSK343

> <ctcr_id>
11467

> <supplier_cmpd_id>
HY-13500

> <smiles>
CCCc1c(c(=O)[nH]c(c1)C)CNC(=O)c1c2cnn(c2cc(c1)c1cc(ncc1)N1CCN(CC1)C)C(C)C

> <pd_targets>
{EED,EZH2,RBBP4,RBBP7,SUZ12,SETD7,EZH1,AEBP2,PRMT3}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","SET domain","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","L-Arginine turnover","2.1.1.43 Histone methyltransferases (HMTs)","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Signal Transduction","Chromatin organization","Intracellular signaling by second messengers","Chromatin modifying enzymes","PIP3 activates AKT signaling","PKMTs methylate histone lysines","RMTs meth
ylate histone arginines","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1346704-33-3,1346704333,GSK-343,"GSK 343",CHEMBL2204995,C31H39N7O2,"compound 6 (PMID 24900432)",GTPL8240,SCHEMBL14716863,AOB3680,EX-A244,EXA244,SYN5151,CHEBI:167693,HMS3740C09,BCP07777,2449AH,BDBM504
00778,MFCD25563250,ZINC95564006,AKOS025405231,CS-1626,CS1626,NCGC00,T6059,GSK343}

> <pdid>
PD000032

> <targets>
{EZH1,EZH2,Autophagy,Histone Methyltransferase}

> <classes>
{Chromatin/Epigenetic,Autophagy,Epigenetics}

> <pubchem_cids>
{71268957}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 O   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -7.4120    4.6559    0.0000 C   0  0
   -6.5281    5.8688    0.0000 O   0  0
   -7.1357    7.2412    0.0000 C   0  0
   -6.2540    8.4547    0.0000 C   0  0
   -6.8641    9.8251    0.0000 C   0  0
   -8.3559    9.9819    0.0000 C   0  0
   -8.9691   11.3517    0.0000 C   0  0
  -10.4619   11.5065    0.0000 C   0  0
  -11.0751   12.8764    0.0000 C   0  0
  -12.5680   13.0312    0.0000 C   0  0
  -13.1812   14.4010    0.0000 N   0  0
  -14.6395   14.6930    0.0000 C   0  0
  -14.7962   16.1847    0.0000 C   0  0
  -13.4259   16.7948    0.0000 N   0  0
  -12.4222   15.6801    0.0000 N   0  0
   -9.2376    8.7684    0.0000 C   0  0
   -8.6275    7.3981    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 20 30  1  0
 30 31  2  0
 31 17  1  0
 14 32  1  0
 32 11  2  0
  8 33  1  0
 33 34  2  0
 34  5  1  0
M  END
> <name>
CCI_2022

> <id>
30675

> <plate>
HYCPK24645

> <well>
A6

> <supplier_cmpd_name>
Mubritinib

> <ctcr_id>
7188

> <supplier_cmpd_id>
HY-13501

> <smiles>
FC(F)(F)c1ccc(\C=C\c2occ(COc3ccc(CCCCn4ccnn4)cc3)n2)cc1

> <pd_targets>
{ERBB2,EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Nervous system development","Signaling by GPCR","Axon guidance","GPCR downstream signalling","Semaphorin interactions","G alpha (q) signalling events","
Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{Mubritinib,366017-09-6,366017096,"Mubritinib (TAK 165)","TAK 165",TAK-165,TAK165,UNII-V734AZP9BR,UNIIV734AZP9BR,V734AZP9BR,C25H23F3N4O2,"Mubritinib (USAN/INN)","Mubritinib (USAN:INN)","Mubritinib; TA
K-165","Mubritinib; TAK165","Mubritinib - TAK 165","Mubritinib  TAK 165",SCHEMBL94943,cc-594,cc594,MLS00601,T6124,SY-Mubritinib,S2216,"Mubritinib   (TAK-165)"}

> <pdid>
PD010822

> <targets>
{HER2,EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{6444692}

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  0  0            999 V2000
   15.4003    1.1322    0.0000 Cl  0  0
   12.9003    1.1322    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 10  1  0
 34 21  2  0
M  END
> <name>
CCI_2022

> <id>
30676

> <plate>
HYCPK24642

> <well>
N4

> <supplier_cmpd_name>
Mitoxantrone (dihydrochloride)

> <ctcr_id>
1609

> <supplier_cmpd_id>
HY-13502A

> <smiles>
Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <pd_targets>
{NFKB1,STK33,ALOX15,UBA3,USP2,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPT,ROS1,MAPK1,BLM,NPSR1,MPG,KMT2A,MEN1,KDM4E,L3MBTL1,ALD,TP53,LMNA,RECQL,FTL,POLB,DYRK1A,PIM1,APEX1,RORC,PMP22,NFO,ALDH1A1,TOP2A,CHRM1,SL
CO1B3,BTK,CYP2D6,HIF1A,PKM,CYP1A2,POL,LANA1,THPO,IMPA1,BLA(TEM-2),NSD2,HTT,CYP3A4,PYK,SLC22A1,ABCB1,PAX8,ERBB2,HTR2C,CHRM2,ABCC1,MTOR,KCNH2,CHRM4,SLC22A2,NAE1,FYN,SLC47A2,SLC6A2,SLC47A1,CACNA1C,CACNA1
D,CACNA1F,CACNA1S,ABCG2,EGFR,SLC22A3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Kinase,Oxidoreductase,Ligas
e,Protease,"Family A G protein-coupled receptor",Reader,Eraser,"Nuclear receptor",Hydrolase,Isomerase,"Electrochemical transporter","Cytochrome P450",Writer,Transferase,"Primary active transporter","V
oltage-gated ion channel","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)",Bromodomain,"Lysine demethylase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor su
bfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein methyltransferase","Cytochrome P450 family 3","
ATP-binding cassette","Potassium channels","Voltage-gated calcium channel","CAMK protein kinase group","Cysteine protease CA clan","Other protein kinase group","TK protein kinase group","CMGC protein 
kinase group","Short peptide receptor (family A GPCR)","Jumonji domain-containing","MBT domain","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC21/SLCO family of organic anion 
transporting polypeptides","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SET domain","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","ABCB subfamily","AB
CC subfamily","Atypical protein kinase group","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","SLC06 neurotransmitter transporter family","ABCG subfamily
","CAMK protein kinase unique family","Cysteine protease C19 family","Other protein kinase CK2 family","Tyrosine protein kinase Sev family","CMGC protein kinase MAPK family","Neuropeptide receptor","C
MGC protein kinase DYRK family","CAMK protein kinase PIM family","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Tyrosine protein kinase Tec family","Cytochrome P450 
2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Serotonin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kin
ase ERK1","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzyme
s","Nuclear hormone receptors","DNA topoisomerases","SLC superfamily of solute carriers","Cytochrome P450","2.7.1.40 Pyruvate kinases","Inositol phosphate turnover","ATP-binding cassette transporter f
amily","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"CA: Cysteine (C) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","SLCO family of organ
ic anion transporting polypeptides","CYP2 family: drug metabolising subset","CYP1 family","Inositol monophosphatase","CYP3 family","SLC22 family of organic cation and anion transporters","ABCB subfami
ly","5-Hydroxytryptamine receptors","ABCC subfamily",Atypical,"Potassium channels","SLC47 family of multidrug and toxin extrusion transporters","SLC6 neurotransmitter transporter family","ABCG subfami
ly","CAMK-unique family","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","PIM family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Recept
or tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Type XVII RTKs: ROS receptors","Tec family","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Neuronal System","DNA Repair",Disease,"Cell Cycle","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular r
esponses to external stimuli",Hemostasis,"Transport of small molecules","Muscle contraction","Cytokine Signaling in Immune system","Metabolism of lipids","Innate Immune System","RNA Polymerase II Tran
scription","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Base Excision Repair","Cell Cycle Checkpoints",Mitotic,"Membrane Trafficking","Diseases of sig
nal transduction by growth factor receptors and second messengers","Nervous system development","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Metabolism of carbohydrates"
,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Abacavir transport and metabolism","Cardiac conduction","Disorders of transme
mbrane transporters","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","C-type lectin receptors (CLRs)","Generic Transcription Pathway","Neurotransmitter receptor
s and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Leishmania infection","Base-Excision Repair","AP Site Formation","G1/S DNA Damage Checkpoints","M Phas
e","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","FLT3 signaling in disease","EGR2 and SOX10-mediated initiation of Schwann cell 
myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Metabolism of steroids","Cellular response to hypoxia","Glucose metabolism","Platelet Aggregation (Plug Formation)","Synt
hesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Abacavir transmembrane transport","Axon guidance","Fatty acid metabolism","Phase
 3 - rapid repolarisation","HIV Infection","SLC transporter disorders","GPCR downstream signalling","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","CLEC7A (Dectin-1) signaling","T
ranscriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Leishmania parasite growth and survival",Depurination,"p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX3","Ethanol oxi
dation","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Parasite infection","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypox
ia-inducible Factor Alpha",Glycolysis,"Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Semaphorin interactions","Arachidonic acid m
etabolism","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Dectin-1 m
ediated noncanonical NF-kB signaling","Regulation of TP53 Activity","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","An
ti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Re
pair","STAT5 activation downstream of FLT3 ITD mutants","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Tr
anscription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Recycling of bile acids and salts","Leishmania phagocytosis",Xenobiotics,"Processing of DNA double
-strand break ends","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Organic cation transport","Sema4D in semaphorin signaling","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated ant
i-inflammatory cytokines production","Regulation of TP53 Activity through Methylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","FCGR3A-mediated p
hagocytosis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Sema4D induced cell migration and growth-cone collapse","Seroton
in receptors","Nef and signal transduction","EGFR Transactivation by Gastrin","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous D
NA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW38,"RESTW 38",AKOS015896216,AKOS015896367,FT-0628954,FT0628954,"FT 0628954",A835043,"Mitoxantrone hydrochloride",70476-82-3,70476823,"70476 82 3","Mitoxantrone dihydrochloride","Mitoxantrone HCl
",Novantrone,Novantron,"Mitoxantrone (dihydrochloride)","Mitoxantrone 2HCl",Mitozantrone,"MITOXANTHRONE HYDRO",T0158,1503278,Prestw-385,"MITOXANTHRONE HYDROCHLORIDE"}

> <pdid>
PD004112

> <targets>
{PKC,Topoisomerase}

> <classes>
{antineoplastic,Cell Cycle/DNA Damage,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{45108240,51082}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 O   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.8154    4.6596    0.0000 C   0  0
   -3.9334    5.8739    0.0000 C   0  0
   -4.5409    7.2454    0.0000 C   0  0
   -3.6569    8.4573    0.0000 C   0  0
   -2.1654    8.2977    0.0000 C   0  0
   -1.2814    9.5095    0.0000 F   0  0
   -1.5579    6.9262    0.0000 C   0  0
   -2.4419    5.7143    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 12 21  1  0
 21  8  1  0
 21 22  2  0
M  END
> <name>
CCI_2022

> <id>
30677

> <plate>
HYCPK24639

> <well>
N3

> <supplier_cmpd_name>
CCG-50014

> <ctcr_id>
463

> <supplier_cmpd_id>
HY-13509

> <smiles>
Cc1ccc(cc1)N2SC(=O)N(Cc3ccc(F)cc3)C2=O

> <pd_targets>
{RGS4,RGS8,REP,RGS19,RGS16}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Regulators of G protein Signaling (RGS) proteins","Anti-infective targets","R4 family","Viral protein targets","RZ family","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR downstream signalling","SARS-CoV Infections","G alpha (i) signalling events","SARS-CoV-2 Infection","SARS-CoV-2 Genome Rep
lication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{RGS4,RGS8}

> <broad_moa>
{"G protein signaling inhibitor"}

> <synonyms>
{883050-24-6,883050246,"CCG 50014",CCG-50014,CCG50014,"compound 1a","4-(4-fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione","4(4fluorobenzyl)2ptolyl1,2,4thiadiazolidine3,5dione",UNII-RA72G28VE9
,UNIIRA72G28VE9,RA72G28VE9,CHEMBL1917204,"L 2-401","L 2401",Cyto9F11,Maybridge1_007327,Maybridge1007327,Maybridge1-007327,"Maybridge1 007327",Oprea1_536155,Oprea1536155,Oprea1-536155,"Oprea1 536155",c
c-641,cc641,GTPL7784,SCHEMBL13516928,S2901}

> <pdid>
PD010524

> <targets>
{Others,RGS Protein}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{2733079}

$$$$
CCI_2022
  SciTegic11012413012D

 31 29  0  0  0  0            999 V2000
   13.8990    3.3758    0.0000 H   0  3
   11.3990    3.3758    0.0000 H   0  3
    8.8990    3.3758    0.0000 Cl  0  5
    6.3990    3.3758    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 C   0  0
  -10.3929    6.0001    0.0000 C   0  0
  -10.3908    7.5009    0.0000 C   0  0
  -11.6872    8.2555    0.0000 C   0  0
  -11.6821    9.7555    0.0000 C   0  0
  -10.3805   10.5010    0.0000 C   0  0
   -9.0840    9.7466    0.0000 C   0  0
   -9.0892    8.2466    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 16 26  1  0
 26 27  1  0
 27 13  1  0
 10 28  1  0
 28 29  2  0
 29  7  1  0
 29 30  1  0
 30 31  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
CCI_2022

> <id>
30678

> <plate>
HYCPK24637

> <well>
G14

> <supplier_cmpd_name>
Cutamesine dihydrochloride

> <ctcr_id>
7639

> <supplier_cmpd_id>
HY-13510

> <smiles>
[H+].[H+].[Cl-].[Cl-].COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC

> <pd_targets>
{SIGMAR1,SLC18A3,SLC6A4,TMEM97,EBP}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Unclassified protein",Enzyme,"Electrochemical transporter",Isomerase,"SLC superfamily of solute carriers","SLC18 family of vesicular amine transporters","SLC06 neurot
ransmitter transporter family"}

> <pathway_chembl>
{"Other protein targets",Transporters,"Sigma receptors","SLC superfamily of solute carriers","SLC18 family of vesicular amine transporters","SLC6 neurotransmitter transporter family","Monoamine transp
orter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","SARS-CoV Infections","Neurotransmitter release cycle","Neurotransmitter clear
ance","Metabolism of steroids","Potential therapeutics for SARS","Acetylcholine Neurotransmitter Release Cycle","Serotonin clearance from the synaptic cleft","Cholesterol biosynthesis","Cholesterol bi
osynthesis via desmosterol"}

> <broad_targets>
{SIGMAR1}

> <broad_moa>
{"sigma receptor agonist"}

> <synonyms>
{165377-44-6,165377446,"1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine dihydrochloride","1(3,4dimethoxyphenethyl)4(3phenylpropyl)piperazine dihydrochloride","SA4503 dihydrochloride","Cutamesi
ne dihydrochloride","SA 4503 dihydrochloride","Cutamesine HCl","SA-4503 dihydrochloride",UNII-B66RO93FXQ,UNIIB66RO93FXQ,"SA 4503",B66RO93FXQ,SA,T3597,nan,SA4503}

> <pdid>
PD069585

> <targets>
{Sigma-1 Receptor Agonist,Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{9954941}

$$$$
CCI_2022
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 O   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   15.5999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
30679

> <plate>
HYCPK24636

> <well>
B21

> <supplier_cmpd_name>
Glyceryl monocaprate

> <ctcr_id>
16006

> <supplier_cmpd_id>
HY-135117

> <smiles>
CCCCCCCCCC(=O)OCC(O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Monocaprin,HY-135117,"Glyceryl monocaprate","Glyceryl monocaprate"}

> <pdid>
PD002051

> <targets>
{Bacterial,HSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   21.9776   -6.3820    0.0000 C   0  0
   20.6801   -5.6294    0.0000 N   0  0
   19.3798   -6.3771    0.0000 C   0  0
   20.6823   -4.1286    0.0000 C   0  0
   21.9826   -3.3808    0.0000 O   0  0
   19.3841   -3.3755    0.0000 C   0  0
   19.3862   -1.8746    0.0000 O   0  0
   18.0880   -1.1216    0.0000 C   0  0
   16.7876   -1.8693    0.0000 O   0  0
   18.0901    0.3793    0.0000 C   0  0
   16.7919    1.1323    0.0000 C   0  0
   16.7919    2.6324    0.0000 C   0  0
   15.4928    3.3823    0.0000 C   0  0
   14.1938    2.6323    0.0000 C   0  0
   12.8925    3.3801    0.0000 O   0  0
   11.5938    2.6278    0.0000 C   0  0
   11.5964    1.1278    0.0000 O   0  0
   10.2925    3.3755    0.0000 C   0  0
    8.9934    2.6256    0.0000 C   0  0
    7.6944    3.3755    0.0000 C   0  0
    7.6943    4.8755    0.0000 C   0  0
    8.9934    5.6256    0.0000 C   0  0
   10.2924    4.8756    0.0000 C   0  0
    6.3961    5.6286    0.0000 N   0  0
    6.3982    7.1294    0.0000 C   0  0
    5.1007    7.8820    0.0000 N   0  0
    7.6985    7.8772    0.0000 N   0  0
   14.1938    1.1323    0.0000 C   0  0
   15.4929    0.3823    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 19 33  1  0
 33 34  2  0
 34 16  1  0
M  END
> <name>
CCI_2022

> <id>
30680

> <plate>
HYCPK24646

> <well>
B14

> <supplier_cmpd_name>
Camostat (mesylate)

> <ctcr_id>
11204

> <supplier_cmpd_id>
HY-13512

> <smiles>
CS(=O)(=O)O.CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(cc2)N=C(N)N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00167526-01,NCGC0016752601,"Foipan mesylate","Camostat mesylate","camostat mesilate",59721-29-8,59721298,"Camostat (mesylate)",camostate,Foipan,"FOY 305","Camostat methanesulfate","59721-29-8 (me
sylate)","59721298 (mesylate)","Camostat Methanesulfonate",MFCD00941410,UNII-451M5,UNII451M5,T2391,"Camostat mesilate"}

> <pdid>

> <targets>
{epithelial sodium channel (ENaC),SARS-CoV,Ser/Thr Protease}

> <classes>
{Membrane transporter/Ion channel,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284360}

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    7.6894   -3.3741    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -3.8927   -3.7531    0.0000 O   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
    0.0098   -5.9988    0.0000 N   0  0
    0.0129   -7.4996    0.0000 C   0  0
    1.3130   -8.2477    0.0000 C   0  0
    1.3098   -5.2488    0.0000 C   0  0
    2.6090   -5.9983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 19 29  1  0
 29 11  1  0
 29 30  2  0
 30  8  1  0
M  END
> <name>
CCI_2022

> <id>
30681

> <plate>
HYCPK24644

> <well>
G10

> <supplier_cmpd_name>
Ethacizine (hydrochloride)

> <ctcr_id>
15669

> <supplier_cmpd_id>
HY-135121

> <smiles>
Cl.CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN(CC)CC)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ethacizin,NIK-244,HY-135121,"Ethacizine (hydrochloride)","Ethacizine (hydrochloride)"}

> <pdid>
PD073697

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  2  0
 18  5  1  0
M  END
> <name>
CCI_2022

> <id>
30682

> <plate>
HYCPK24645

> <well>
B22

> <supplier_cmpd_name>
CB-103

> <ctcr_id>
15767

> <supplier_cmpd_id>
HY-135145

> <smiles>
CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135145,CB-103,CB-103}

> <pdid>
PD121974

> <targets>
{Notch}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0  1  0  0  0
   -2.6008    2.9940    0.0000 C   0  0
   -2.5961    1.4940    0.0000 O   0  0
   -3.9025    3.7395    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  3  0
M  END
> <name>
CCI_2022

> <id>
30683

> <plate>
HYCPK24642

> <well>
K17

> <supplier_cmpd_name>
GSK-3484862

> <ctcr_id>
15448

> <supplier_cmpd_id>
HY-135146

> <smiles>
CCc1c(C#N)c(S[C@@H](C(=O)N)c2ccccc2)nc(N(C)C)c1C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135146,GSK-3484862,GSK-3484862}

> <pdid>
PD157551

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -1.2960    5.2508    0.0000 C   0  0
    0.0048    5.9994    0.0000 C   0  0
    0.0101    7.4994    0.0000 C   0  0
    1.3117    8.2449    0.0000 C   0  0
    2.6082    7.4904    0.0000 C   0  0
    2.6030    5.9905    0.0000 C   0  0
    1.3014    5.2449    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 F   0  0
    6.4972   -0.7364    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 10  1  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27  7  1  0
 27 23  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
30684

> <plate>
HYCPK24637

> <well>
K16

> <supplier_cmpd_name>
ONC206

> <ctcr_id>
14728

> <supplier_cmpd_id>
HY-135147

> <smiles>
Fc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N5CCN=C25)c(F)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135147,ONC206,ONC206}

> <pdid>
PD127444

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.5087    3.7592    0.0000 C   0  0
    7.8064    3.0070    0.0000 C   0  0
    7.8033    1.5061    0.0000 N   0  0
    6.5025    0.7576    0.0000 C   0  0
    5.2048    1.5099    0.0000 O   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.1073    3.7555    0.0000 C   0  0
    9.1125    5.2555    0.0000 C   0  0
   10.4142    6.0010    0.0000 C   0  0
   11.7106    5.2465    0.0000 C   0  0
   11.7054    3.7465    0.0000 C   0  0
   10.4038    3.0010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 24 19  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
30685

> <plate>
HYCPK24642

> <well>
A5

> <supplier_cmpd_name>
Sirtinol

> <ctcr_id>
3734

> <supplier_cmpd_id>
HY-13515

> <smiles>
CC(NC(=O)c1ccccc1N=Cc2c(O)ccc3ccccc23)c4ccccc4

> <pd_targets>
{SIR2,SIRT2,SIRT1,HST2,SIRT5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Organelle biogenesis and maintenance",Mitotic,"RNA Polymerase II Transcription","Mitochondrial biogenesis","M Phase","Generic Transcription Pathway","T
ranscriptional activation of mitochondrial biogenesis","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","N
uclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1,SIRT2}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{Sirtinol,410536-97-9,410536979,CHEMBL380797,2-((2-Hydroxynaphthalen-1-ylmethylene)amino)-N-(1-phenethyl)benzamide,2((2Hydroxynaphthalen1ylmethylene)amino)N(1phenethyl)benzamide,2-(((2-hydroxy-1-napht
hyl)methylene)amino)-N-(1-phenylethyl)benzamide,2(((2hydroxy1naphthyl)methylene)amino)N(1phenylethyl)benzamide,(E)-2-((2-hydroxynaphthalen-1-yl)methyleneamino)-N-(1-phenylethyl)benzam,(E)2((2hydroxyna
phthalen1yl)methyleneamino)N(1phenylethyl)benzam,T6671,S2804}

> <pdid>
PD010564

> <targets>
{Sirtuin}

> <classes>
{Epigenetics}

> <pubchem_cids>
{2827646}

$$$$
CCI_2022
  SciTegic11012413012D

 17 20  0  0  1  0            999 V2000
   -3.5811    2.4919    0.0000 C   0  0
   -2.5217    3.5513    0.0000 C   0  0
   -1.1042    3.1484    0.0000 C   0  0
   -0.7311    1.6712    0.0000 N   0  0
    0.6864    1.6712    0.0000 C   0  0
    1.6712    0.6715    0.0000 C   0  0  1  0  0  0
    0.4178   -0.1492    0.0000 C   0  0
   -1.6712   -0.7461    0.0000 C   0  0  2  0  0  0
   -0.7311   -1.6712    0.0000 C   0  0
    0.6864   -1.6712    0.0000 C   0  0
    1.0296   -3.2230    0.0000 C   0  0
    2.4620   -3.6408    0.0000 C   0  0
    3.5364   -2.5963    0.0000 C   0  0
    3.1782   -1.1340    0.0000 N   0  0
    1.6712   -0.7461    0.0000 C   0  0  1  0  0  0
   -1.6712    0.6715    0.0000 C   0  0  1  0  0  0
   -3.1932    1.0296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15  6  1  0
 15 10  1  0
  8 16  1  0
 16  4  1  0
 16 17  1  1
 17  1  1  0
M  END
> <name>
CCI_2022

> <id>
30686

> <plate>
HYCPK24641

> <well>
F15

> <supplier_cmpd_name>
Aloperine

> <ctcr_id>
7208

> <supplier_cmpd_id>
HY-13516

> <smiles>
C1CCN2C[C@H]3C[C@H](C=C4CCCN[C@@H]34)[C@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Aloperine,56293-29-9,56293299,6-epi-aloperine,6epialoperine,463944-91-4,463944914,"BRN 0914258","Alop1 compound","Aloperine, 96","(7-alpha,9-alpha)-9-De-2-piperidinyl-16,17-didehydro-ormosanine","(7a
lpha,9alpha)9De2piperidinyl16,17didehydroormosanine",CHEMBL3329704,SCHEMBL13589889,HMS3656I19,ALBB-028193,ALBB028193,ZINC5133859,2207AH,MFCD00468086,MF,S2420}

> <pdid>
PD010721

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{162147}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.7419   -1.6400    0.0000 N   0  0
    4.7987   -2.6865    0.0000 N   0  0
    6.1235   -1.9831    0.0000 C   0  0
    5.8640   -0.5057    0.0000 C   0  0
    4.3787   -0.2960    0.0000 C   0  0
    2.2638   -1.8997    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.7500   -3.3098    0.0000 C   0  0
    2.7138   -4.4592    0.0000 C   0  0
    2.2004   -5.8685    0.0000 C   0  0
    0.7231   -6.1285    0.0000 C   0  0
   -0.2407   -4.9792    0.0000 C   0  0
    0.2727   -3.5698    0.0000 C   0  0
    2.7775   -0.4896    0.0000 C   0  0
    4.2548   -0.2296    0.0000 C   0  0
    4.7683    1.1798    0.0000 C   0  0
    3.8044    2.3291    0.0000 C   0  0
    2.3271    2.0691    0.0000 C   0  0
    1.8137    0.6598    0.0000 C   0  0
    5.2186   -1.3790    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 20 25  1  0
M  END
> <name>
CCI_2022

> <id>
30687

> <plate>
HYCPK24644

> <well>
A22

> <supplier_cmpd_name>
TRAM-34

> <ctcr_id>
13468

> <supplier_cmpd_id>
HY-13519

> <smiles>
n1(nccc1)C(c1ccccc1)(c1ccccc1)c1c(cccc1)Cl

> <pd_targets>
{KCNN4,KCNA3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Calcium-activated potassium channel","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Ca2+ activated K+ channels","Voltage gated Potassium channels"}

> <broad_targets>
{KCNN4}

> <broad_moa>
{"potassium channel antagonist"}

> <synonyms>
{RAM3,TRAM-34,TRAM34,289905-88-0,289905880,1-((2-chlorophenyl)diphenylmethyl)-1H-pyrazole,1((2chlorophenyl)diphenylmethyl)1Hpyrazole,1-((2-Chlorophenyl)diphenylmethyl)-1H-pyrazole,1((2Chlorophenyl)dip
henylmethyl)1Hpyrazole,"Tram 34",C22H17ClN2,CHEMBL498270,1-((2-chlorophenyl)-diphenylmethyl)pyrazole,1((2chlorophenyl)diphenylmethyl)pyrazole,CHEBI:34990,1H-Pyrazole,1HPyrazole,1-((2-chlorophenyl)diph
enylme,1((2chlorophenyl)diphenylme,T6186}

> <pdid>
PD012857

> <targets>
{IKCa1 (KCa3.1),Potassium Channel}

> <classes>
{NF-¦ªb,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{656734}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
M  END
> <name>
CCI_2022

> <id>
30688

> <plate>
HYCPK24642

> <well>
H5

> <supplier_cmpd_name>
Nocodazole

> <ctcr_id>
11111

> <supplier_cmpd_id>
HY-13520

> <smiles>
COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HPGDS}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{nocodazole,31430-18-9,31430189,Oncodazole,"R 17934",Nocodazolum,Nocodazol,"NSC 238159","R 17,934",C14H11N3O3S,"Methyl N-(6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl)carbamate","Methyl N(6(thiophene
2carbonyl)1Hbenzimidazol2yl)carbamate","methyl (5-(thiophene-2-carbonyl)-1H-benzo(d)imidazol-2-yl)carbamate","methyl (5(thiophene2carbonyl)1Hbenzo(d)imidazol2yl)carbamate",UNII-,UNII,T2802,Nocodazole}

> <pdid>

> <targets>
{Abl,"Abl (E255K)","Abl (T315I)",microtubule}

> <classes>
{Angiogenesis,"Cytoskeletal Signaling"}

> <pubchem_cids>
{4122}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 N   0  0
   -5.1009   -2.6017    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 N   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
   -9.6042   -0.0082    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 N   0  0
  -11.8550   -1.3042    0.0000 C   0  0
  -12.6072   -2.6020    0.0000 O   0  0
  -12.6036   -0.0034    0.0000 N   0  0
  -14.1036   -0.0004    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 20 34  2  0
 34 35  1  0
 35 18  1  0
 35 36  2  0
 36  9  1  0
M  END
> <name>
CCI_2022

> <id>
30689

> <plate>
HYCPK24643

> <well>
L19

> <supplier_cmpd_name>
Fimepinostat

> <ctcr_id>
6846

> <supplier_cmpd_id>
HY-13522

> <smiles>
COc1ccc(cn1)c2nc(N3CCOCC3)c4sc(CN(C)c5ncc(cn5)C(=O)NO)cc4n2

> <pd_targets>
{HDAC11,HDAC2,HDAC7,HDAC10,HDAC6,PIK3CD,HDAC1,PIK3CB,PIK3CG,PIK3R1,MTOR,HDAC3,PIK3CA,HDAC4,HDAC9,HDAC8,HDAC5,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Kinase,"Histone deacetylase","Protein Kinase","HDAC class IV","HDAC class I","HDAC class IIa","HDAC class IIb","Atypical protein kinase group","Atypic
al protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.5.1.- Histone deacetylases (HDACs)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phospha
tidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Immune System","Signal Transduction",Metabolism,"Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymer
ase II Transcription","Cytokine Signaling in Immune system","Disorders of Developmental Biology","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids",Mitotic,"Signaling by NOTCH1 in Cancer"
,"Generic Transcription Pathway","Signaling by Interleukins","Disorders of Nervous System Development","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by FGFR in disease","M Phase
","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX2",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Pervasive develo
pmental disorders","Insulin receptor signalling cascade","PI Metabolism","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Reg
ulation of TP53 Activity","RUNX2 regulates bone development","Interleukin receptor SHC signaling","Loss of function of MECP2 in Rett syndrome","IRS-mediated signalling","Synthesis of PIPs at the plasm
a membrane","FGFR1 mutant receptor activation","Mitotic Anaphase","Regulation of TP53 Activity through Acetylation","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-D
NA","PI3K Cascade","Regulation of TP53 Expression and Degradation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Signaling by cytosolic FGFR1 fusion mutants","RUNX2 regulates chondrocyte m
aturation","Separation of Sister Chromatids","Regulation of TP53 Degradation"}

> <broad_targets>
{HDAC2,PIK3R1}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{UDC90,QC-11642,QC11642,CUDC-907,CUDC907,1339928-25-4,1339928254,Fimepinostat,"CUDC 907","PI3K/HDAC Inhibitor",UNII-3S9RX35S5X,UNII3S9RX35S5X,3S9RX35S5X,CHEMBL3622533,"Fimepinostat (USAN)","Fimepinost
at (USAN/INN)","PI3K/HDAC Inhibitor centn",MLS006010994,GTPL8952,SCHEMBL1284705,AOB6775,T2078,S2759}

> <pdid>
PD010586

> <targets>
{PI3K,HDAC,Apoptosis}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{54575456}

$$$$
CCI_2022
  SciTegic11012413012D

 39 40  0  0  1  0            999 V2000
    9.6061   -2.1359    0.0000 Cl  0  0
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 C   0  0
    6.3872   -3.2163    0.0000 C   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 O   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -7.8029   -2.9887    0.0000 O   0  0
   -9.0990   -0.7365    0.0000 C   0  0
  -10.3995   -1.4838    0.0000 C   0  0
   -9.0964    0.7635    0.0000 C   0  0
  -10.3966    0.0160    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2570    0.0000 O   0  0
   -5.1937    3.0092    0.0000 N   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 C   0  0
    7.0226   -7.7470    0.0000 S   0  0
    5.5724   -8.1304    0.0000 C   0  0
    5.0302   -9.5289    0.0000 N   0  0
    4.7596   -6.8697    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 13 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
30690

> <plate>
HYCPK24636

> <well>
E16

> <supplier_cmpd_name>
Cefcapene pivoxil (hydrochloride)

> <ctcr_id>
16007

> <supplier_cmpd_id>
HY-135221

> <smiles>
Cl.CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)COC(=O)N)\c3csc(N)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135221,"Cefcapene pivoxil (hydrochloride)","Cefcapene pivoxil (hydrochloride)"}

> <pdid>
PD014649

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -3.9055   -5.2465    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  3
   -3.9170   -9.7482    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 N   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
   -7.8189  -10.4824    0.0000 C   0  0
   -9.1150   -9.7257    0.0000 C   0  0
  -10.4193  -10.4666    0.0000 C   0  0
  -11.7131   -9.7077    0.0000 C   0  0
  -11.7027   -8.2077    0.0000 C   0  0
  -10.3985   -7.4667    0.0000 C   0  0
   -9.1047   -8.2257    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  CHG  2   1  -1  17   1
M  END
> <name>
CCI_2022

> <id>
30691

> <plate>
HYCPK24641

> <well>
H11

> <supplier_cmpd_name>
PAC-1

> <ctcr_id>
7251

> <supplier_cmpd_id>
HY-13523

> <smiles>
[O-]c1c(CC=C)cccc1/C=N/NC(=O)C[NH+]2CCN(CC2)Cc3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{C23H28N4O2,"PAC 1",STL045988,AKOS005699215,S2738,PAC-1}

> <pdid>

> <targets>
{Caspase,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{9675990}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6532    3.1236    0.0000 S   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -5.1520    4.0729    0.0000 O   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -0.3298    6.2307    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
CCI_2022

> <id>
30692

> <plate>
HYCPK24641

> <well>
H13

> <supplier_cmpd_name>
NL-1

> <ctcr_id>
15303

> <supplier_cmpd_id>
HY-135231

> <smiles>
CC(C)(C)c1cc(CC2SC(=O)NC2=O)cc(c1O)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135231,NL-1,NL-1}

> <pdid>
PD157553

> <targets>
{Autophagy,Mitochondrial Metabolism}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 S   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 C   0  0
   -9.0888   -8.2588    0.0000 O   0  0
  -10.3875   -7.5066    0.0000 C   0  0
  -11.6880   -8.2539    0.0000 F   0  0
  -10.3849   -6.0066    0.0000 F   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
 25 16  1  0
M  END
> <name>
CCI_2022

> <id>
30693

> <plate>
HYCPK24633

> <well>
J14

> <supplier_cmpd_name>
MMP-9-IN-1

> <ctcr_id>
13983

> <supplier_cmpd_id>
HY-135232

> <smiles>
CCCC1=CC(=O)NC(=N1)SCC(=O)Nc2ccc(OC(F)F)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135232,MMP-9-IN-1,MMP-9-IN-1}

> <pdid>
PD127441

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    1.2906   -5.2520    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5989    1.5003    0.0000 C   0  0
   -3.8987    2.2073    0.0000 C   0  0
   -3.9004    3.7073    0.0000 C   0  0
   -2.6022    4.4587    0.0000 C   0  0
   -1.3023    3.7102    0.0000 C   0  0
   -1.3006    2.2102    0.0000 C   0  0
   -3.8974    0.7469    0.0000 C   0  0
   -3.8943   -0.7531    0.0000 C   0  0
   -5.1918   -1.5058    0.0000 C   0  0
   -6.4924   -0.7585    0.0000 C   0  0
   -7.7921   -1.5090    0.0000 O   0  0
   -9.0923   -0.7594    0.0000 C   0  0
   -9.0929    0.7406    0.0000 C   0  0
   -7.7687    0.0079    0.0000 C   0  0
   -7.7704    1.5079    0.0000 C   0  0
  -10.3921   -1.5099    0.0000 C   0  0
  -10.3915   -3.0099    0.0000 O   0  0
  -11.6916   -0.7607    0.0000 O   0  0
   -6.4955    0.7415    0.0000 C   0  0
   -5.1980    1.4942    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  2  0
 21 30  1  0
 30 31  2  0
 31 18  1  0
  3 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
CCI_2022

> <id>
30694

> <plate>
HYCPK24641

> <well>
F4

> <supplier_cmpd_name>
Clinofibrate

> <ctcr_id>
6498

> <supplier_cmpd_id>
HY-13528

> <smiles>
CCC(C)(Oc1ccc(cc1)C2(CCCCC2)c3ccc(OC(C)(CC)C(O)=O)cc3)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{LPL}

> <broad_moa>
{"lipase clearing factor inhibitor"}

> <synonyms>
{clinofibrate,30299-08-2,30299082,Lipoclin,S-8527,S8527,UNII-0374EZJ8CU,UNII0374EZJ8CU,"butanoic acid, 2,2'-(cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methyl-","butanoic acid, 2,2'(cyclohexylidenebis
(4,1phenyleneoxy))bis(2methyl",0374EZJ8CU,C28H36O6,NCGC00167453-01,NCGC0016745301,NCGC00167453-02,NCGC0016745302,DSSTox_CID_26638,DSSToxCID26638,DSSTox-CID-26638,"DSSTox CID 26638",DSSTox_RID_81784,DS
SToxRID81784,DSSTox-RID-81784,"DSSTox RID 81784",DSSTox_GSID_46638,DSSToxGSID46638,DSSTox-GSID-46638,"DSSTox GSID 46638",Clinofibrato,T6450,S2664,Clinofibrate}

> <pdid>
PD010896

> <targets>
{RAAS,Autophagy,HMG-CoA Reductase (HMGCR)}

> <classes>
{Endocrinology & Hormones,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2787}

$$$$
CCI_2022
  SciTegic11012413012D

 37 42  0  0  1  0            999 V2000
    5.3032    0.8230    0.0000 O   0  0
    4.0152    0.0543    0.0000 C   0  0
    2.7049    0.7863    0.0000 N   0  0
    2.6827    2.2869    0.0000 C   0  0
    1.4584    3.1312    0.0000 N   0  0
    1.9037    4.5636    0.0000 C   0  0
    3.4036    4.5827    0.0000 C   0  0
    4.2712    5.8041    0.0000 S   0  0
    5.7655    5.6641    0.0000 C   0  0
    6.6347    6.8876    0.0000 C   0  0
    8.1290    6.7476    0.0000 N   0  0
    9.1006    7.8736    0.0000 C   0  0
   10.4765    7.2762    0.0000 C   0  0
   10.3335    5.7830    0.0000 C   0  0
    8.8692    5.4576    0.0000 C   0  0
    3.8852    3.1621    0.0000 S   0  0
    4.0197   -1.4569    0.0000 C   0  0  2  0  0  0
    3.2676   -2.7548    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.3482   -2.1781    0.0000 C   0  0
    5.3876   -3.6776    0.0000 C   0  0
    6.7059   -4.3932    0.0000 C   0  0
    7.9848   -3.6093    0.0000 C   0  0
    7.9453   -2.1098    0.0000 C   0  0
    6.6270   -1.3942    0.0000 C   0  0
    9.3038   -4.3253    0.0000 S   0  0
   10.5824   -3.5410    0.0000 O   0  0
    9.2641   -2.8258    0.0000 O   0  0
    9.3442   -5.8256    0.0000 C   0  0
    8.6269   -7.0529    0.0000 C   0  0
   10.1264   -7.0125    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  7 16  1  0
 16  4  1  0
 17  2  1  6
 17 18  1  0
 18 19  1  0
 19 17  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 35  1  0
M  END
> <name>
CCI_2022

> <id>
30695

> <plate>
HYCPK24633

> <well>
H10

> <supplier_cmpd_name>
Globalagliatin

> <ctcr_id>
15958

> <supplier_cmpd_id>
HY-13529

> <smiles>
O=C(Nc1ncc(SCCN2CCCC2)s1)[C@@]3(C[C@H]3C4CCCCC4)c5ccc(cc5)S(=O)(=O)C6CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY2608204,HY-13529,Globalagliatin,Globalagliatin}

> <pdid>
PD062555

> <targets>
{Glucokinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0  2  0  0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 O   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -6.4959   -3.7504    0.0000 C   0  0
   -7.7957   -4.5008    0.0000 C   0  0
   -9.0954   -5.2513    0.0000 C   0  0
   -9.7662   -6.5045    0.0000 C   0  0
  -10.5162   -5.2055    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 23 18  1  0
 20 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
M  END
> <name>
CCI_2022

> <id>
30696

> <plate>
HYCPK24639

> <well>
F15

> <supplier_cmpd_name>
GLPG1205

> <ctcr_id>
14996

> <supplier_cmpd_id>
HY-135303

> <smiles>
O=C1N=C(OC[C@@H]2COCCO2)C=C3N1CCc4cc(ccc34)C#CC5CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135303,GLPG1205,GLPG1205}

> <pdid>
PD096232

> <targets>
{GPR84}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 13  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  18   1  20  -1
M  END
> <name>
CCI_2022

> <id>
30697

> <plate>
HYCPK24641

> <well>
F10

> <supplier_cmpd_name>
NBDHEX

> <ctcr_id>
15295

> <supplier_cmpd_id>
HY-135318

> <smiles>
OCCCCCCSc1ccc(c2nonc12)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135318,NBDHEX,NBDHEX}

> <pdid>
PD082147

> <targets>
{Apoptosis,Autophagy,Glutathione Peroxidase}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
    6.3990   -0.0062    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0  2  0  0  0
   -9.0763    2.2508    0.0000 C   0  0
   -7.7782    3.0025    0.0000 N   0  0
  -10.4029    2.9849    0.0000 C   0  0
  -11.7028    3.7334    0.0000 C   0  0
   -9.1049    3.7367    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6968   -0.7682    0.0000 C   0  0
  -12.9948   -1.5200    0.0000 C   0  0
  -14.2949   -0.7719    0.0000 C   0  0
  -15.5920   -1.5268    0.0000 O   0  0
  -15.5878   -3.0268    0.0000 C   0  0
  -14.2970    0.7281    0.0000 C   0  0
  -15.5963    1.4794    0.0000 O   0  0
  -15.5963    2.9794    0.0000 C   0  0
  -12.9991    1.4800    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 21  1  0
  7 31  1  0
 31 32  2  0
 32  4  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
30698

> <plate>
HYCPK24641

> <well>
K14

> <supplier_cmpd_name>
(S)-Verapamil (hydrochloride)

> <ctcr_id>
16127

> <supplier_cmpd_id>
HY-135336A

> <smiles>
Cl.COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(S)-(-)-Verapamil (hydrochloride)",HY-135336A,"(S)-Verapamil (hydrochloride)","(S)-Verapamil (hydrochloride)"}

> <pdid>
PD009864

> <targets>
{Apoptosis,Calcium Channel,Leukotriene Receptor}

> <classes>
{Apoptosis,GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 48  0  0  1  0            999 V2000
    1.0255   -3.6140    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -3.1202   -2.0921    0.0000 O   0  0
   -1.0157   -3.6164    0.0000 N   0  0
   -1.8954   -4.8324    0.0000 C   0  0  1  0  0  0
   -1.2829   -6.2026    0.0000 C   0  0
   -2.1626   -7.4187    0.0000 C   0  0
   -1.6861   -8.8275    0.0000 C   0  0
   -2.8996   -9.7093    0.0000 N   0  0
   -4.1132   -8.8277    0.0000 C   0  0
   -3.6497   -7.4011    0.0000 N   0  0
   -3.3886   -4.6812    0.0000 C   0  0
   -4.0035   -3.3130    0.0000 O   0  0
   -4.2669   -5.8982    0.0000 N   0  0
   -5.7601   -5.7470    0.0000 C   0  0  1  0  0  0
   -6.3725   -4.3767    0.0000 C   0  0
   -5.4933   -3.1614    0.0000 O   0  0
   -6.6384   -6.9639    0.0000 C   0  0
   -6.0236   -8.3321    0.0000 O   0  0
   -8.1316   -6.8127    0.0000 N   0  0
   -9.0099   -8.0297    0.0000 C   0  0  1  0  0  0
   -8.3919   -9.3974    0.0000 C   0  0
   -6.8994   -9.5469    0.0000 S   0  0
  -10.5031   -7.8785    0.0000 C   0  0
  -11.1180   -6.5103    0.0000 O   0  0
  -11.3815   -9.0955    0.0000 N   0  0
  -12.8746   -8.9442    0.0000 C   0  0  1  0  0  0
  -13.7530  -10.1612    0.0000 C   0  0
  -15.2462  -10.0100    0.0000 C   0  0
  -16.1240  -11.2263    0.0000 O   0  0
  -15.8610   -8.6418    0.0000 N   0  0
  -13.4927   -7.5766    0.0000 C   0  0
  -14.9852   -7.4271    0.0000 O   0  0
  -12.6173   -6.3585    0.0000 N   0  0
    6.9255   -3.1005    0.0000 O   0  0
    6.9255   -4.6005    0.0000 C   0  0
    5.6263   -5.3501    0.0000 O   0  0
    8.2255   -5.3505    0.0000 C   0  0
    9.5248   -4.6009    0.0000 F   0  0
    9.5244   -6.1007    0.0000 F   0  0
    8.2255   -6.8505    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  6
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 34 39  1  0
 39 40  2  0
 39 41  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
M  END
> <name>
CCI_2022

> <id>
30699

> <plate>
HYCPK24642

> <well>
B15

> <supplier_cmpd_name>
ATN-161 (trifluoroacetate salt)

> <ctcr_id>
15366

> <supplier_cmpd_id>
HY-13535A

> <smiles>
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ATN-161 TFA salt",HY-13535A,"ATN-161 (trifluoroacetate salt)","ATN-161 (trifluoroacetate salt)"}

> <pdid>
PD063303

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 45  0  0  1  0            999 V2000
    0.0000   -0.7500    0.0000 S   0  0
    1.3000   -2.2500    0.0000 S   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0  2  0  0  0
    3.9000   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0  1  0  0  0
    6.5000   -2.2500    0.0000 N   0  0
    7.8000   -1.5000    0.0000 C   0  0
    9.0989   -2.2502    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 N   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7989    3.0002    0.0000 O   0  0
    5.2000    3.0000    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 N   0  0
    2.6000    3.0000    0.0000 C   0  0
    2.6000    4.5000    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0  2  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0018    3.0031    0.0000 N   0  0
    0.0039    4.5039    0.0000 C   0  0
   -1.2935    5.2566    0.0000 O   0  0
    1.3043    5.2516    0.0000 C   0  0
    5.2031    4.5008    0.0000 C   0  0
    6.5039    5.2494    0.0000 C   0  0
    6.6469    6.7297    0.0000 N   0  0
    8.1152    7.0365    0.0000 C   0  0
    8.8607    5.7349    0.0000 N   0  0
    7.8531    4.6237    0.0000 C   0  0
    9.0989    0.7502    0.0000 C   0  0
    7.7982   -4.5031    0.0000 C   0  0
    7.7961   -6.0031    0.0000 C   0  0
    9.0985   -3.7554    0.0000 C   0  0
    2.6031   -6.0008    0.0000 C   0  0
    3.9032   -6.7490    0.0000 O   0  0
    1.3054   -6.7531    0.0000 N   0  0
   12.8996    0.5165    0.0000 C   0  0
   11.6003   -0.2331    0.0000 O   0  0
   14.1995   -0.2335    0.0000 C   0  0
   15.4988    0.5161    0.0000 F   0  0
   14.1995   -1.7335    0.0000 F   0  0
   15.4985   -0.9837    0.0000 F   0  0
   12.8996    2.0165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21  1  1  0
 20 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 12 32  1  1
  8 33  1  1
 33 34  1  0
 33 35  1  0
  4 36  1  6
 36 37  2  0
 36 38  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 39 45  1  0
M  END
> <name>
CCI_2022

> <id>
30700

> <plate>
HYCPK24634

> <well>
B3

> <supplier_cmpd_name>
ADH-1 (trifluoroacetate)

> <ctcr_id>
11836

> <supplier_cmpd_id>
HY-13541A

> <smiles>
S1SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C1)NC(=O)C)Cc1nc[nH]c1)C)C(C)C)C(=O)N.C(=O)(C(F)(F)F)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ADH-1 trifluroacetate","ADH1 trifluroacetate","Exherin TFA",1135237-88-5,1135237885,"Exherin (trifluoroacetate)","ADH-1 trifluoroacetate","ADH1 trifluoroacetate",UNII-4OJ57R316O,UNII4OJ57R316O,"ADH-
1 (trifluoroacetate)","ADH1 (trifluoroacetate)",4OJ57R316O,"1135237-88-5 (TFA)","1135237885 (TFA)",229971-81-7,229971817,"ADH-1 Peptide trifluroacetate","ADH1 Peptide trifluroacetate",DTXS,T1608,"Exhe
rin trifluoroacetate"}

> <pdid>

> <targets>
{N-cadherin,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{24203776}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -4.0196   -1.4569    0.0000 C   0  0
   -3.2676   -2.7548    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  5
    2.5972    1.5031    0.0000 N   0  3
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  4  13   1  15  -1  16   1  18  -1
M  END
> <name>
CCI_2022

> <id>
30701

> <plate>
HYCPK24638

> <well>
F5

> <supplier_cmpd_name>
Tretazicar

> <ctcr_id>
11666

> <supplier_cmpd_id>
HY-13543

> <smiles>
NC(=O)c1c(cc(c(c1)N1CC1)[N+](=O)[O-])[N+](=O)[O-]

> <pd_targets>
{CYP3A4,NFSA,BLM,MAPT,PMP22}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Neuronal System","Developmental Biology","Metabolism of lipids","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Nervous system development","Biosynt
hesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell mye
lination","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Biosynthesis of mares
ins","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream
 of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NQO2}

> <broad_moa>
{"DNA replication inhibitor"}

> <synonyms>
{Tretazicar,21919-05-1,21919051,"CB 1954",CB1954,"5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE","5(AZIRIDIN1YL)2,4DINITROBENZAMIDE","5-(1-Aziridinyl)-2,4-dinitrobenzamide","5(1Aziridinyl)2,4dinitrobenzamide
","5-Aziridino-2,4-dinitrobenzamide","5Aziridino2,4dinitrobenzamide",CB-1954,"5-Aziridinyl-2,4-dinitrobenzamide","5Aziridinyl2,4dinitrobenzamide","2,4-Dinitroethyleneiminobenzamide","2,4Dinitroethylen
eiminobenzamide",Benzamid,T6798}

> <pdid>
PD002790

> <targets>
{DNA alkylator,DNA Alkylator/Crosslinker}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{89105}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   -5.9589   -9.2096    0.0000 C   0  0
   -6.2042   -7.7298    0.0000 C   0  0
   -7.6086   -7.2028    0.0000 C   0  0
   -7.3630   -8.6823    0.0000 C   0  0
   -5.0453   -6.7762    0.0000 O   0  0
   -5.2907   -5.2956    0.0000 C   0  0
   -6.6951   -4.7685    0.0000 O   0  0
   -4.1318   -4.3420    0.0000 C   0  0
   -4.3750   -2.8618    0.0000 C   0  0
   -3.2147   -1.9111    0.0000 C   0  0
   -1.8112   -2.4405    0.0000 C   0  0
   -0.6522   -1.4871    0.0000 N   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
   -1.5681   -3.9207    0.0000 C   0  0
   -2.7284   -4.8714    0.0000 C   0  0
   -0.1650   -4.4534    0.0000 N   0  0
    0.0762   -5.9348    0.0000 C   0  0
   -1.0855   -6.8850    0.0000 C   0  0
   -0.8466   -8.3659    0.0000 C   0  0
   -2.0096   -9.3133    0.0000 N   0  0
   -3.4115   -8.7798    0.0000 C   0  0
   -3.6505   -7.2989    0.0000 N   0  0
   -2.4875   -6.3516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 13  1  0
 17 22  1  0
 22 13  1  0
 11 23  1  0
 23 24  2  0
 24  8  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
30702

> <plate>
HYCPK24640

> <well>
J15

> <supplier_cmpd_name>
SRS16-86

> <ctcr_id>
15200

> <supplier_cmpd_id>
HY-135430

> <smiles>
CC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(c1)\N=C/c5cncnc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135430,SRS16-86,SRS16-86}

> <pdid>
PD117530

> <targets>
{Ferroptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
30703

> <plate>
HYCPK24646

> <well>
C15

> <supplier_cmpd_name>
Wnt pathway activator 1

> <ctcr_id>
15887

> <supplier_cmpd_id>
HY-135516

> <smiles>
O=C(CCC(=O)c1ccc2OCCOc2c1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135516,"Wnt pathway activator 1","Wnt pathway activator 1"}

> <pdid>
PD133874

> <targets>
{Wnt}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
30704

> <plate>
HYCPK24638

> <well>
N4

> <supplier_cmpd_name>
²-Lapachone

> <ctcr_id>
16060

> <supplier_cmpd_id>
HY-13555

> <smiles>
CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ARQ-501,NSC-26326,HY-13555,²-Lapachone,²-Lapachone}

> <pdid>
PD001057

> <targets>
{Apoptosis,Autophagy,Topoisomerase}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.0832    4.1927    0.0000 C   0  0
    3.2070    3.1992    0.0000 C   0  0
    2.9093    1.7282    0.0000 O   0  0
    4.0317    0.7359    0.0000 C   0  0
    5.4979    1.0528    0.0000 N   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.2526   -1.3618    0.0000 C   0  0
    5.5608   -2.8298    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
    7.7454   -0.3953    0.0000 C   0  0
    8.7081    0.7486    0.0000 N   0  0
   10.1848    0.4851    0.0000 C   0  0
   10.6949   -0.9254    0.0000 C   0  0
   12.1719   -1.1921    0.0000 C   0  0
   12.6800   -2.6034    0.0000 C   0  0
    9.7284   -2.0725    0.0000 C   0  0
    8.2517   -1.8091    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 18  1  0
M  END
> <name>
CCI_2022

> <id>
30705

> <plate>
HYCPK24645

> <well>
K5

> <supplier_cmpd_name>
hDHODH-IN-3

> <ctcr_id>
15825

> <supplier_cmpd_id>
HY-135570

> <smiles>
CCOc1nn(c(C)c1Oc2ccccc2Br)c3ncc(CC)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135570,hDHODH-IN-3,hDHODH-IN-3}

> <pdid>
PD127432

> <targets>
{Dihydroorotate Dehydrogenase,DNA/RNA Synthesis,Influenza Virus}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0  1  0  0  0
    2.5900   -4.1179    0.0000 O   0  0
    4.0908   -4.1184    0.0000 C   0  0
    4.8416   -5.4179    0.0000 C   0  0
    6.3417   -5.4205    0.0000 C   0  0
    7.0895   -6.7208    0.0000 C   0  0
    6.3373   -8.0186    0.0000 C   0  0
    4.8373   -8.0160    0.0000 C   0  0
    4.0895   -6.7157    0.0000 C   0  0
    7.0828   -9.3211    0.0000 C   0  0
    6.3288  -10.6178    0.0000 O   0  0
    8.5828   -9.3263    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  2  0  0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 27 26  1  1
 27  2  1  0
 27 28  1  0
 28  5  1  0
 28 21  1  0
 28 29  1  6
 29 30  1  0
 30 23  1  0
M  END
> <name>
CCI_2022

> <id>
30706

> <plate>
HYCPK24636

> <well>
O12

> <supplier_cmpd_name>
Artelinic acid

> <ctcr_id>
14595

> <supplier_cmpd_id>
HY-135578

> <smiles>
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3ccc(cc3)C(=O)O)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135578,"Artelinic acid","Artelinic acid"}

> <pdid>
PD072341

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.4010    1.4751    0.0000 C   0  0  1  0  0  0
  -11.6971    0.7183    0.0000 N   0  0
  -13.0010    1.4616    0.0000 C   0  0
  -13.0088    2.9615    0.0000 O   0  0
  -14.2970    0.7048    0.0000 O   0  0
  -15.6009    1.4480    0.0000 C   0  0  1  0  0  0
  -16.8970    0.6913    0.0000 C   0  0
  -18.2009    1.4345    0.0000 C   0  0
  -19.5040    2.1773    0.0000 N   0  0
  -15.6118    2.9488    0.0000 C   0  0
  -16.9158    3.6902    0.0000 C   0  0
  -10.4088    2.9751    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  3  0
 27 31  1  0
 31 32  1  0
 22 33  1  1
  7 34  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
30707

> <plate>
HYCPK24634

> <well>
B5

> <supplier_cmpd_name>
AVN-944

> <ctcr_id>
11727

> <supplier_cmpd_id>
HY-13560

> <smiles>
c1(ocnc1)c1c(cc(cc1)NC(=O)Nc1cc(ccc1)[C@@H](NC(=O)O[C@@H](CC#N)CC)C)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"inosine monophosphate dehydrogenase inhibitor"}

> <synonyms>
{AVN-944,AVN944,297730-17-7,297730177,"AVN 944",UNII-I3NPL1V48Q,UNIII3NPL1V48Q,I3NPL1V48Q,501345-02-4,501345024,CHEMBL3349001,SCHEMBL19784823,AOB5557,DTXSID80183921,EX-A778,EXA778,ZINC3963015,MFCD2220
0574,NSC767601,CS-3427,CS3427,NSC-767601,NCGC00345803-01,NCGC0034580301,NCGC00345803-05,NCGC0034580305,AS-16899,AS16899,HY-13560,HY13560,A13652,T1979}

> <pdid>
PD056009

> <targets>
{IMPDH,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{9918559}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -6.4947   -0.7595    0.0000 F   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -9.0959    0.7352    0.0000 F   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -9.1021    3.7352    0.0000 F   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -6.5071    5.2405    0.0000 F   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -3.9059    3.7459    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 11  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
30708

> <plate>
HYCPK24642

> <well>
D9

> <supplier_cmpd_name>
Batabulin

> <ctcr_id>
15391

> <supplier_cmpd_id>
HY-13563

> <smiles>
COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T138067,HY-13563,Batabulin,Batabulin}

> <pdid>
PD067428

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    6.3990    1.1203    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  5
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -6.4947   -0.7595    0.0000 F   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -9.0959    0.7352    0.0000 F   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -9.1021    3.7352    0.0000 F   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -6.5071    5.2405    0.0000 F   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -3.9059    3.7459    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 12  1  0
 21 22  1  0
  7 23  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
M  CHG  2   1   1   8  -1
M  END
> <name>
CCI_2022

> <id>
30709

> <plate>
HYCPK24642

> <well>
D13

> <supplier_cmpd_name>
Batabulin (sodium)

> <ctcr_id>
15386

> <supplier_cmpd_id>
HY-13563A

> <smiles>
[Na+].COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"T138067 (sodium)",HY-13563A,"Batabulin (sodium)","Batabulin (sodium)"}

> <pdid>

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3906   -1.5204    0.0000 O   0  0
  -11.6919   -0.7726    0.0000 C   0  0
  -12.9899   -1.5244    0.0000 F   0  0
  -11.6945    0.7274    0.0000 F   0  0
  -12.9921   -0.0246    0.0000 F   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 F   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
 28 17  1  0
M  END
> <name>
CCI_2022

> <id>
30710

> <plate>
HYCPK24633

> <well>
H4

> <supplier_cmpd_name>
EC5026

> <ctcr_id>
13968

> <supplier_cmpd_id>
HY-135653

> <smiles>
CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPN-19186,HY-135653,EC5026,EC5026}

> <pdid>
PD127427

> <targets>
{Epoxide Hydrolase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    5.2011   -1.5115    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5982   -2.9986    0.0000 C   0  0
    1.3038   -2.2406    0.0000 N   0  0
    3.8850   -5.2578    0.0000 C   0  0
    2.5816   -6.0002    0.0000 O   0  0
    5.1801   -6.0162    0.0000 N   0  0
    5.1718   -7.5170    0.0000 C   0  0
    6.4651   -8.2769    0.0000 C   0  0
    6.4537   -9.7768    0.0000 C   0  0
    5.1490  -10.5169    0.0000 C   0  0
    3.8557   -9.7571    0.0000 C   0  0
    3.8671   -8.2571    0.0000 C   0  0
    5.1376  -12.0176    0.0000 C   0  0
    6.4297  -12.7797    0.0000 C   0  0
    6.4159  -14.2796    0.0000 C   0  0
    5.1101  -15.0176    0.0000 C   0  0
    3.8180  -14.2557    0.0000 C   0  0
    3.8318  -12.7558    0.0000 C   0  0
    6.4926   -3.7656    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  2 21  1  0
M  END
> <name>
CCI_2022

> <id>
30711

> <plate>
HYCPK24638

> <well>
D21

> <supplier_cmpd_name>
hDHODH-IN-1

> <ctcr_id>
14821

> <supplier_cmpd_id>
HY-135658

> <smiles>
C\C(=C(/C#N)\C(=O)Nc1ccc(cc1)c2ccccc2)\O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135658,hDHODH-IN-1,hDHODH-IN-1}

> <pdid>
PD005181

> <targets>
{DNA/RNA Synthesis,Lactate Dehydrogenase}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    7.3221   -3.0635    0.0000 N   0  0
    8.8153   -2.9121    0.0000 C   0  0
    9.6938   -4.1290    0.0000 C   0  0
   11.1864   -3.9798    0.0000 C   0  0
   12.0619   -5.1978    0.0000 C   0  0
   11.4449   -6.5650    0.0000 C   0  0
    9.9523   -6.7142    0.0000 C   0  0
    9.0768   -5.4963    0.0000 C   0  0
   12.3184   -7.7854    0.0000 C   0  0
   13.8112   -7.6388    0.0000 O   0  0
   11.6991   -9.1525    0.0000 N   0  0
   12.5726  -10.3730    0.0000 C   0  0
   11.9532  -11.7400    0.0000 C   0  0
   12.8267  -12.9605    0.0000 C   0  0
   12.2074  -14.3276    0.0000 C   0  0
   13.0787  -15.5486    0.0000 C   0  0
   12.4569  -16.9137    0.0000 C   0  0
   10.9638  -17.0578    0.0000 C   0  0
   10.0925  -15.8368    0.0000 C   0  0
   10.7143  -14.4717    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
30712

> <plate>
HYCPK24644

> <well>
B7

> <supplier_cmpd_name>
SR-318

> <ctcr_id>
15635

> <supplier_cmpd_id>
HY-135674

> <smiles>
Nc1c(cnn1c2ccccc2)C(=O)NCc3ccc(cc3)C(=O)NCCCC4CCCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135674,SR-318,SR-318}

> <pdid>
PD127639

> <targets>
{p38 MAPK,TNF Receptor}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5698  -10.5024    0.0000 C   0  0
    3.8725   -9.7587    0.0000 O   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1984    1.4977    0.0000 N   0  3
   -6.4964    0.7459    0.0000 O   0  0
   -5.2011    2.9977    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 13  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
M  CHG  2  29   1  31  -1
M  END
> <name>
CCI_2022

> <id>
30713

> <plate>
HYCPK24640

> <well>
J17

> <supplier_cmpd_name>
hnRNPK-IN-1

> <ctcr_id>
15202

> <supplier_cmpd_id>
HY-135691

> <smiles>
COc1ccc(cc1)C(=O)\C=C\c2cc(N3CCOCC3)c4cc(ccc4n2)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135691,hnRNPK-IN-1,hnRNPK-IN-1}

> <pdid>
PD157564

> <targets>
{Apoptosis,c-Myc}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   11.2236    1.4147    0.0000 C   0  0
   10.3140    0.2220    0.0000 C   0  0
    8.8253    0.4124    0.0000 N   0  0
    7.9141   -0.7791    0.0000 C   0  0
    6.4266   -0.5856    0.0000 C   0  0
    5.8502    0.7993    0.0000 N   0  0
    6.7616    1.9908    0.0000 C   0  0
    8.2491    1.7973    0.0000 C   0  0
    4.3623    0.9952    0.0000 C   0  0
    3.4492   -0.1949    0.0000 N   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011    2.5768    0.0000 C   0  0
    3.7883    2.3810    0.0000 C   0  0
    1.7274    3.9635    0.0000 C   0  0
    0.2405    4.1619    0.0000 C   0  0
   -0.3312    5.5487    0.0000 C   0  0
    0.5840    6.7372    0.0000 C   0  0
    0.0123    8.1240    0.0000 F   0  0
    2.0708    6.5389    0.0000 C   0  0
    2.6425    5.1521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 12 19  1  0
 19 20  2  0
 20  9  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
CCI_2022

> <id>
30714

> <plate>
HYCPK24637

> <well>
O13

> <supplier_cmpd_name>
Blonanserin

> <ctcr_id>
11022

> <supplier_cmpd_id>
HY-13575

> <smiles>
CCN1CCN(CC1)c1nc2c(CCCCCC2)c(c1)c1ccc(F)cc1

> <pd_targets>
{DRD2,HTR2A,ADRA1A,HRH1,CHRM2,SIGMAR1,DRD3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor","Histamine rece
ptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Sigma receptors","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors","Acetylcholine receptors (mu
scarinic)"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","SARS-CoV Infections","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite g
rowth and survival","Potential therapeutics for SARS","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors",A
drenoceptors,"Histamine receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Blonanserin,132810-10-7,132810107,Lonasen,AD-5423,AD5423,"AD 5423",UNII-AQ316B4F8C,UNIIAQ316B4F8C,"Blonanserin (Lonasen)",AQ316B4F8C,CHEMBL178803,"132810-10-7 (free base)","132810107 (free base)","Bl
onanserin (INN)",NCGC00183858-01,NCGC0018385801,1346599-86-7,1346599867,"Blonanserin (JAN/INN)",Blonanserin-d5,Blonanserind5,C23H30FN3,Blona,T1180}

> <pdid>
PD008998

> <targets>
{5-HT2,D2,5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{125564}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -6.5334   -1.6407    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -3.8909    1.2065    0.0000 O   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
    1.5007    0.0000    0.0000 C   0  0
    2.2556   -1.2961    0.0000 N   0  0
    3.7556   -1.2905    0.0000 C   0  0
    4.5104   -2.5868    0.0000 O   0  0
    4.5007    0.0113    0.0000 C   0  0
    6.0007    0.0169    0.0000 C   0  0
    6.7459    1.3187    0.0000 C   0  0
    5.9911    2.6149    0.0000 C   0  0
    4.4911    2.6093    0.0000 C   0  0
    3.7459    1.3075    0.0000 C   0  0
    2.2459    1.3019    0.0000 S   0  0
    3.7385    3.9078    0.0000 N   0  0
    4.4855    5.2086    0.0000 O   0  0
    2.2385    3.9049    0.0000 O   0  0
    8.2467    1.3243    0.0000 C   0  0
    9.0024    0.0285    0.0000 F   0  0
    8.9914    2.6263    0.0000 F   0  0
    9.7467    1.3306    0.0000 F   0  0
   -3.8909   -1.2065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 19 22  1  0
 22 23  2  0
 22 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  5 29  1  0
 29  2  1  0
M  END
> <name>
CCI_2022

> <id>
30715

> <plate>
HYCPK24636

> <well>
G18

> <supplier_cmpd_name>
BTZ043

> <ctcr_id>
2953

> <supplier_cmpd_id>
HY-13579

> <smiles>
CC1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)N(=O)=O)C(F)(F)F)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DTXSID80678524,HMS3654O19,BCP01786,BCP12744,2288AH,ABP000236,HY-13579A,HY13579A,s1097,AKOS030626977,SCHEMBL1752396,C17H16F3N3O5S,CHEMBL2419018,BTZ043/BTZ-043,BTZ043/BTZ043,"BTZ043 Racemate",957217-65
-1,957217651,BTZ043,BTZ038,"BTZ043 (Racemate)","BTZ043 Racemic","957217-65-1 (racem","957217651 (racem",S1097,"BTZ043 racemate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{49769085}

$$$$
CCI_2022
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    4.0560   -1.8192    0.0000 O   0  0
    4.8055   -3.1185    0.0000 C   0  0
    6.3055   -3.1191    0.0000 C   0  0
    7.0550   -4.4184    0.0000 C   0  0
    6.3045   -5.7172    0.0000 C   0  0
    7.0540   -7.0165    0.0000 F   0  0
    4.8045   -5.7166    0.0000 C   0  0
    4.0549   -4.4173    0.0000 C   0  0
    2.5541   -4.4197    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 N   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 N   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
    1.8050   -5.7203    0.0000 C   0  0
    2.5567   -7.0183    0.0000 O   0  0
    0.3042   -5.7227    0.0000 N   0  0
   -0.4449   -7.0233    0.0000 C   0  0
   -1.9253   -7.1657    0.0000 N   0  0
   -2.2327   -8.6339    0.0000 C   0  0
   -0.9313   -9.3799    0.0000 C   0  0
    0.1803   -8.3728    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 10  1  0
 18 19  2  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
  9 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
M  END
> <name>
CCI_2022

> <id>
30716

> <plate>
HYCPK24645

> <well>
A10

> <supplier_cmpd_name>
(Rac)-JBJ-04-125-02

> <ctcr_id>
15753

> <supplier_cmpd_id>
HY-135805A

> <smiles>
Oc1ccc(F)cc1C(N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6nccs6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135805A,(Rac)-JBJ-04-125-02,(Rac)-JBJ-04-125-02}

> <pdid>
PD155937

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
    0.4338    0.2503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
    7.8042   -4.5041    0.0000 C   0  0
    7.8057   -6.0049    0.0000 C   0  0
    6.5071   -6.7574    0.0000 C   0  0
    5.2057   -6.0099    0.0000 C   0  0
    3.9071   -6.7624    0.0000 C   0  0
    2.6057   -6.0148    0.0000 C   0  0
    2.6014   -4.5140    0.0000 C   0  0
    1.3000   -3.7665    0.0000 C   0  0
    1.2957   -2.2657    0.0000 C   0  0
   -0.0057   -1.5182    0.0000 C   0  0
   -0.0100   -0.0173    0.0000 O   0  0
   -1.3114    0.7302    0.0000 C   0  0
   -2.6077   -0.0262    0.0000 C   0  0
   -2.6018   -1.5262    0.0000 C   0  0
   -1.3157    2.2310    0.0000 C   0  0
   -2.6164    2.9781    0.0000 O   0  0
   -0.0185    2.9843    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
30717

> <plate>
HYCPK24643

> <well>
I5

> <supplier_cmpd_name>
BIZ 114

> <ctcr_id>
15559

> <supplier_cmpd_id>
HY-135808

> <smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CC)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135808,"BIZ 114","BIZ 114"}

> <pdid>
PD157573

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 29  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   14.1997   -1.8748    0.0000 O   0  0
   15.4989   -1.1252    0.0000 P   0  0
   16.7982   -1.8748    0.0000 O   0  0
   15.4989    0.3748    0.0000 O   0  0
   15.4989   -2.6252    0.0000 O   0  0
   19.2996   -1.8748    0.0000 O   0  0
   20.5989   -1.1252    0.0000 P   0  0
   21.8982   -1.8748    0.0000 O   0  0
   20.5989    0.3748    0.0000 O   0  0
   20.5989   -2.6252    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
 20 14  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
30718

> <plate>
HYCPK24637

> <well>
F20

> <supplier_cmpd_name>
Desethyl chloroquine (diphosphate)

> <ctcr_id>
14674

> <supplier_cmpd_id>
HY-135811A

> <smiles>
CCNCCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(=O)(O)O.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135811A,"Desethyl chloroquine (diphosphate)","Desethyl chloroquine (diphosphate)"}

> <pdid>

> <targets>
{Autophagy,Parasite,Toll-like Receptor (TLR)}

> <classes>
{Anti-infection,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 53  0  0  0  0            999 V2000
   -8.9814   -2.9992    0.0000 C   0  0
   -7.5416   -3.4196    0.0000 O   0  0
   -7.1846   -4.8774    0.0000 C   0  0
   -8.2701   -5.9126    0.0000 C   0  0
   -7.9164   -7.3703    0.0000 C   0  0
   -9.0046   -8.4038    0.0000 N   0  0
   -8.6534   -9.8621    0.0000 C   0  0
  -10.4441   -7.9791    0.0000 C   0  0
  -11.5323   -9.0126    0.0000 C   0  0
  -12.9718   -8.5878    0.0000 N   0  0
  -14.0594   -9.6208    0.0000 C   0  0
  -13.3230   -7.1295    0.0000 C   0  0
   -6.4771   -7.7928    0.0000 C   0  0
   -6.1201   -9.2506    0.0000 N   0  0
   -4.6795   -9.6712    0.0000 C   0  0
   -3.5958   -8.6341    0.0000 O   0  0
   -4.3225  -11.1290    0.0000 C   0  0
   -2.8827  -11.5494    0.0000 C   0  0
   -5.3916   -6.7576    0.0000 C   0  0
   -5.7452   -5.2998    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
    1.1016   -5.9571    0.0000 C   0  0
    2.1869   -4.9218    0.0000 O   0  0
    1.4562   -7.4155    0.0000 O   0  0
    2.8961   -7.8384    0.0000 C   0  0
    3.2505   -9.2960    0.0000 C   0  0
    3.9815   -6.8031    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7821   -0.1056    0.0000 O   0  0
    7.7821   -1.6056    0.0000 C   0  0
    6.4828   -2.3552    0.0000 O   0  0
    9.0820   -2.3556    0.0000 C   0  0
   10.3820   -1.6056    0.0000 C   0  0
   11.6820   -2.3556    0.0000 C   0  0
   12.9813   -1.6060    0.0000 O   0  0
   11.6820   -3.8556    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 13 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 25 32  1  0
 32 33  2  0
 33 22  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 34  1  0
 43 38  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
M  END
> <name>
CCI_2022

> <id>
30719

> <plate>
HYCPK24645

> <well>
A14

> <supplier_cmpd_name>
Mobocertinib (succinate)

> <ctcr_id>
15755

> <supplier_cmpd_id>
HY-135815A

> <smiles>
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34.OC(=O)CCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TAK-788 (succinate)","AP32788 (succinate)",HY-135815A,"Mobocertinib (succinate)","Mobocertinib (succinate)"}

> <pdid>

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
CCI_2022

> <id>
30720

> <plate>
HYCPK24636

> <well>
O16

> <supplier_cmpd_name>
Carbendazim

> <ctcr_id>
11332

> <supplier_cmpd_id>
HY-13582

> <smiles>
COC(=O)Nc1nc2c([nH]1)cccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TP53,TUBB}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{Carbendazim,10605-21-7,10605217,Carbendazole,Bavistin,Mecarzole,Carbendazime,Carbendazol,Bavistan,Derosal,Thicoper,Medamine,Funaben,"Methyl 2-benzimidazolecarbamate","Methyl 2benzimidazolecarbamate",
"BMK (fungicide)",Carbendazym,Equitdazin,Garbenda,Kemdazin,Supercarb,Agrizim,Battal,Be,T3124}

> <pdid>
PD058629

> <targets>
{Antifungal,Fungal}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{25429}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    4.2442   -9.8355    0.0000 C   0  0
    3.6392   -8.4629    0.0000 C   0  0
    2.1479   -8.3011    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6044    2.9977    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  8  1  0
 13 14  1  1
 10 15  1  1
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 15  1  0
 22 23  2  0
M  END
> <name>
CCI_2022

> <id>
30721

> <plate>
HYCPK24636

> <well>
N16

> <supplier_cmpd_name>
Molnupiravir

> <ctcr_id>
14586

> <supplier_cmpd_id>
HY-135853

> <smiles>
CC(C)C(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=C\C(=N/O)\NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EIDD-2801,MK-4482,HY-135853,Molnupiravir,Molnupiravir}

> <pdid>
PD126846

> <targets>
{Influenza Virus,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -2.1080   -7.6698    0.0000 C   0  0
   -1.8348   -6.1949    0.0000 C   0  0  1  0  0  0
   -0.4810   -5.5489    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  2  0  0  0
   -4.3546   -5.3029    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  1
  4  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 11  1  0
M  END
> <name>
CCI_2022

> <id>
30722

> <plate>
HYCPK24637

> <well>
O11

> <supplier_cmpd_name>
2',5'-Dideoxyadenosine

> <ctcr_id>
14765

> <supplier_cmpd_id>
HY-135878

> <smiles>
C[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135878,"2',5'-Dideoxyadenosine","2',5'-Dideoxyadenosine"}

> <pdid>
PD041233

> <targets>
{Adenylate Cyclase,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -5.1851   -3.0098    0.0000 N   0  0
   -6.3943   -3.8758    0.0000 C   0  0
   -5.9236   -5.3000    0.0000 C   0  0
   -4.4236   -5.2924    0.0000 C   0  0
   -5.0473   -6.6566    0.0000 F   0  0
   -2.9352   -5.1060    0.0000 F   0  0
   -3.9673   -3.8635    0.0000 C   0  0
   -7.7994    1.4823    0.0000 C   0  0
   -7.9448    2.9624    0.0000 C   0  0
   -9.4136    3.2669    0.0000 C   0  0
  -10.1570    1.9641    0.0000 N   0  0
   -9.1477    0.8544    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 18  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 10 30  1  0
 30 31  2  0
 31  4  1  0
 31  7  1  0
M  END
> <name>
CCI_2022

> <id>
30723

> <plate>
HYCPK24644

> <well>
H9

> <supplier_cmpd_name>
GNE-1858

> <ctcr_id>
15684

> <supplier_cmpd_id>
HY-135892

> <smiles>
CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)C5CCNC5)cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135892,GNE-1858,GNE-1858}

> <pdid>
PD157590

> <targets>
{MAP4K}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  5  1  0
 17 10  1  0
  6 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
30724

> <plate>
HYCPK24643

> <well>
G17

> <supplier_cmpd_name>
Urolithin C

> <ctcr_id>
15540

> <supplier_cmpd_id>
HY-135897

> <smiles>
Oc1ccc2c(OC(=O)c3cc(O)c(O)cc23)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135897,"Urolithin C","Urolithin C"}

> <pdid>
PD157592

> <targets>
{Apoptosis,Calcium Channel,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8073   -5.7196    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2250   -6.6252    0.0000 O   0  0
    1.2443   -5.8182    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  6  1  0
 15 16  1  0
 16  4  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
30725

> <plate>
HYCPK24645

> <well>
A18

> <supplier_cmpd_name>
CK2/ERK8-IN-1

> <ctcr_id>
15756

> <supplier_cmpd_id>
HY-135906

> <smiles>
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135906,CK2/ERK8-IN-1,CK2/ERK8-IN-1}

> <pdid>
PD050716

> <targets>
{Apoptosis,Casein Kinase,DYRK,ERK,Pim}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,JAK/STAT Signaling,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -6.7529   -4.3006    0.0000 C   0  0
   -5.2654   -4.1077    0.0000 N   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 O   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 I   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  5  1  0
 10 11  1  6
  7 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 15  1  0
M  END
> <name>
CCI_2022

> <id>
30726

> <plate>
HYCPK24639

> <well>
H11

> <supplier_cmpd_name>
Piclidenoson

> <ctcr_id>
15014

> <supplier_cmpd_id>
HY-13591

> <smiles>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IB-MECA,CF-101,HY-13591,Piclidenoson,Piclidenoson}

> <pdid>
PD008953

> <targets>
{Adenosine Receptor,Apoptosis}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    5.0987    0.7461    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.2502   -1.3685    0.0000 C   0  0
   -6.2521   -0.2522    0.0000 N   0  0
   -5.5000    1.0456    0.0000 N   0  0
   -4.0333    0.7314    0.0000 C   0  0
   -6.1083    2.4176    0.0000 C   0  0
   -7.5789    2.6868    0.0000 C   0  0
   -8.0819    4.0999    0.0000 C   0  0
   -7.1096    5.2421    0.0000 N   0  0
   -5.6343    4.9712    0.0000 C   0  0
   -5.1312    3.5580    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
30727

> <plate>
HYCPK24645

> <well>
L9

> <supplier_cmpd_name>
PDK4-IN-1 (hydrochloride)

> <ctcr_id>
15832

> <supplier_cmpd_id>
HY-135954A

> <smiles>
Cl.O=C1c2ccccc2C(=O)c3c1cccc3c4cnn(c4)C5CCNCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135954A,"PDK4-IN-1 (hydrochloride)","PDK4-IN-1 (hydrochloride)"}

> <pdid>
PD157599

> <targets>
{Apoptosis,PDHK}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 C   0  0
    2.9152    5.5365    0.0000 C   0  0
    3.6607    4.2349    0.0000 C   0  0
    2.6531    3.1237    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24  9  1  0
M  END
> <name>
CCI_2022

> <id>
30728

> <plate>
HYCPK24633

> <well>
J4

> <supplier_cmpd_name>
CMS-121

> <ctcr_id>
13990

> <supplier_cmpd_id>
HY-135981

> <smiles>
Oc1ccc(cc1O)c2cc(OC3CCCC3)c4ccccc4n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135981,CMS-121,CMS-121}

> <pdid>
PD070984

> <targets>
{Acetyl-CoA Carboxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 41  0  0  1  0            999 V2000
    6.3990    5.2835    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0121    6.0043    0.0000 N   0  0
    1.3424    5.3901    0.0000 C   0  0
    2.3404    6.5099    0.0000 N   0  0
    1.5839    7.8051    0.0000 C   0  0
    0.1183    7.4859    0.0000 N   0  0
   -5.2095    5.9863    0.0000 C   0  0
   -6.5598    5.3627    0.0000 C   0  0
   -7.5656    6.4756    0.0000 S   0  0
   -6.8180    7.7760    0.0000 C   0  0
   -7.4271    9.1449    0.0000 N   0  0
   -6.5455   10.3594    0.0000 C   0  0
   -5.0537   10.2028    0.0000 O   0  0
   -7.1556   11.7306    0.0000 C   0  0  1  0  0  0
   -8.6474   11.8873    0.0000 N   0  0
   -6.2740   12.9452    0.0000 C   0  0
   -6.8838   14.3156    0.0000 C   0  0
   -4.7822   12.7886    0.0000 C   0  0
   -5.3502    7.4669    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 36 38  1  0
 30 39  2  0
 39 27  1  0
M  END
> <name>
CCI_2022

> <id>
30729

> <plate>
HYCPK24642

> <well>
K20

> <supplier_cmpd_name>
Valecobulin (hydrochloride)

> <ctcr_id>
15450

> <supplier_cmpd_id>
HY-13598A

> <smiles>
Cl.COc1cc(cc(OC)c1OC)C(=O)c2ccc(cc2n3cncn3)c4csc(NC(=O)[C@@H](N)C(C)C)n4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CKD-516 (hydrochloride)",HY-13598A,"Valecobulin (hydrochloride)","Valecobulin (hydrochloride)"}

> <pdid>
PD127419

> <targets>
{Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0  2  0  0  0
   -7.1349    0.6306    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  1  0  0  0
   -7.5616   -2.6011    0.0000 C   0  0
   -8.8392   -1.8152    0.0000 O   0  0
   -4.8896   -2.5354    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 12  1  0
M  END
> <name>
CCI_2022

> <id>
30730

> <plate>
HYCPK24645

> <well>
L7

> <supplier_cmpd_name>
Cladribine

> <ctcr_id>
403

> <supplier_cmpd_id>
HY-13599

> <smiles>
Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3

> <pd_targets>
{NR5A1,ADORA2A,ADORA1,LMNA,RXFP1,RORC,HTT,TP53,RRM1,RRM2,RRM2B,POLA1,POLE,POLE2,POLE3,POLE4,PNP,HSF1,ADCY5}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other nuclear protein","Unclassified protein",Enzyme,"Other cytosolic protein","Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase,Tran
sferase,"Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 5
 group A","Nucleotide-like receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 5 group A member
 1","Adenosine receptor","Relaxin receptor","Nuclear hormone receptor subfamily 1 group F member 3",Lyase}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","1.17.4.1 Ribonucleoside-diphosphate reductases","2.4.2.1 Purine-nucleoside phosphorylase","5A. Fushi tarazu F1-like recept
ors","Adenosine receptors","Relaxin family peptide receptors","1F. Retinoic acid-related orphans","Cyclic nucleotide turnover/signalling","Adenylyl cyclases (ACs)"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Signal Transduction","Cell Cycle","Gene expression (Transcription)",Metabolism,"Cellular responses to external stimuli","Post-translational protein modification","In
fectious disease","Signaling by GPCR",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of nucleotides","Cellular responses to stress",SUMOylation,"Leishmania infection","
GPCR ligand binding","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Interconversion of nucleotide di- and triphosphates","Mitotic G1 phase and G1/S transition","Nucleobase ca
tabolism","Cellular response to heat stress","SUMO E3 ligases SUMOylate target proteins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphas
e","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional Regulation by TP53","Purine catabolism","HS
F1-dependent transactivation","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Mitotic Anaphase",
"RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Damage Response","G1/S-Specific Transcription","TP53 Regulates Metabolic Genes"
,"E2F mediated regulation of DNA replication","Activation of the pre-replicative complex","Attenuation phase","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Nuclea
r Envelope (NE) Reassembly","Stabilization of p53","Inhibition of replication initiation of damaged DNA by RB1/E2F1","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiqui
tin ligase COP1","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation","GABA B receptor activation","Ac
tivation of GABAB receptors","Adenylate cyclase inhibitory pathway"}

> <broad_targets>
{ADA,PNP,POLA1,POLE,POLE2,POLE3,POLE4,RRM1,RRM2,RRM2B}

> <broad_moa>
{"adenosine deaminase inhibitor","ribonucleotide reductase inhibitor"}

> <synonyms>
{Cladribine,2-Chloro-2'-deoxyadenosine,2Chloro2'deoxyadenosine,4291-63-8,4291638,Leustatin,2-Chlorodeoxyadenosine,2Chlorodeoxyadenosine,2-CdA,2CdA,Chlorodeoxyadenosine,CldAdo,"ADENOSINE, 2-CHLORO-2'-D
EOXY-","ADENOSINE, 2CHLORO2'DEOXY",Litak,2-Chloro-2'-deoxy-beta-adenosine,2Chloro2'deoxybetaadenosine,Cladaribine,"RWJ 26251",2-chloro-deoxyadenosine,2chlorodeoxyadenosine,2ClAdo,UNI,T2558,SAM00124652
6,Prestw-1484,CPD000058553}

> <pdid>
PD003181

> <targets>
{Adenosine Deaminase,Apoptosis}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{20279}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27  6  1  0
 27 10  1  0
 27 28  1  6
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
30731

> <plate>
HYCPK24633

> <well>
H18

> <supplier_cmpd_name>
Clobetasol propionate

> <ctcr_id>
6451

> <supplier_cmpd_id>
HY-13600

> <smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl

> <pd_targets>
{MAPT,NPSR1,RORC,CYP3A5,AMPC,AR,NR3C1,PGR,ABCB11,LMNA,CYP3A4,ANXA1,NR3C2}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Transcription factor",Enzyme,Transporter,"Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450
",Hydrolase,"Primary active transporter",Protease,"Other ion channel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Nuclear hormone receptor sub
family 3","ATP-binding cassette","Cysteine protease",Annexin,"Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone recept
or subfamily 3 group C","ABCB subfamily","Cysteine protease CA clan","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A5","Nuclear hormone receptor sub
family 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear
 hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","Neuropeptide S receptor","1F. Retinoic acid-relat
ed orphans","CYP3 family","Steroid hormone receptors","ABCB subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Metabolism of proteins","Transmission across Chemical Synapses","Infectious disease","RNA Po
lymerase II Transcription","Biological oxidations","Metabolism of lipids",Mitotic,"Signaling by GPCR","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal tran
smission","Leishmania infection","Generic Transcription Pathway","Phase I - Functionalization of compounds","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs
)","GPCR ligand binding",SUMOylation,"Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged 
by substrate type","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Class A
/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates 
Immune Response and Cell Migration",Xenobiotics,"RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of bile acids and bile sa
lts","Mitotic Anaphase","Biosynthesis of maresins","Peptide ligand-binding receptors","SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of mares
in-like SPMs","Formyl peptide receptors bind formyl peptides and many other ligands","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW78,"CLOBETASOL PROPIONATE",25122-46-7,25122467,"Clobetasol 17-propionate","Clobetasol 17propionate",Clobex,Dermovate,Temovate,"Clobestasol propionate","clobetasol 17-propanoate","clobetasol 17pr
opanoate","GR 2/925","CCI 4725",MLS000028708,Embeline,UNII-779619577M,UNII779619577M,"Embeline E",SMR000058745,Clobesol,CHEBI:314,SAM002564250,Prestw-781,CPD000058745,"Clobetasol propionate"}

> <pdid>
PD000810

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{32798}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4947   -0.7442    0.0000 Br  0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    6.4990   -5.2473    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 17  1  0
 13 25  1  0
 25 26  3  0
M  END
> <name>
CCI_2022

> <id>
30732

> <plate>
HYCPK24642

> <well>
K16

> <supplier_cmpd_name>
Crolibulin

> <ctcr_id>
15447

> <supplier_cmpd_id>
HY-13603

> <smiles>
COc1cc(cc(Br)c1OC)[C@H]2C(=C(N)Oc3c(N)c(N)ccc23)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EPC2407,HY-13603,Crolibulin,Crolibulin}

> <pdid>
PD058365

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
30733

> <plate>
HYCPK24645

> <well>
K21

> <supplier_cmpd_name>
Cytarabine

> <ctcr_id>
910

> <supplier_cmpd_id>
HY-13605

> <smiles>
OC[C@H]1OC([C@@H](O)[C@@H]1O)N2C=CC(=N)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Arabinofuranosylcytosine,Aracytidine,Cytarabina,Cytarabinoside,Spongocytidine,Arabitin,Aracytin,Aracytine,Arafcyt,Cytarabin,Depocyt,Erpalfa,3083-52-1,3083521,Alexan,Iretin,"Arabinoside C",Arabinosylc
ytosine,"Cytosine arabinose","Depocyt (liposomal)",C,1500217,CYTARABINE}

> <pdid>

> <targets>
{}

> <classes>
{antineoplastic,antiviral,antimetabolite}

> <pubchem_cids>
{114682}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8976   -0.7500    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8982   -2.2498    0.0000 O   0  0
    2.5997   -3.0012    0.0000 C   0  0
    3.8995   -3.7516    0.0000 N   0  0
    4.0404   -5.2322    0.0000 C   0  0
    5.5083   -5.5410    0.0000 N   0  0
    6.2556   -4.2405    0.0000 C   0  0
    5.2496   -3.1278    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 13 22  1  0
 22 23  2  0
 23 10  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
30734

> <plate>
HYCPK24646

> <well>
B20

> <supplier_cmpd_name>
Mefentrifluconazole

> <ctcr_id>
15883

> <supplier_cmpd_id>
HY-136063

> <smiles>
CC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136063,Mefentrifluconazole,Mefentrifluconazole}

> <pdid>
PD157602

> <targets>
{Cytochrome P450,Fungal}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   19.1480   -2.0196    0.0000 F   0  0
   17.8505   -1.2669    0.0000 C   0  0
   16.5501   -2.0146    0.0000 F   0  0
   17.8476   -2.7669    0.0000 F   0  0
   17.8526    0.2339    0.0000 O   0  0
   16.5544    0.9870    0.0000 C   0  0
   16.5544    2.4870    0.0000 C   0  0
   15.2554    3.2370    0.0000 C   0  0
   13.9563    2.4870    0.0000 C   0  0
   12.6550    3.2347    0.0000 N   0  0
   11.3563    2.4825    0.0000 C   0  0
   11.3590    0.9825    0.0000 N   0  0
   10.0550    3.2302    0.0000 N   0  0
    8.7564    2.4779    0.0000 C   0  0
    8.7590    0.9779    0.0000 N   0  0
    7.4551    3.2257    0.0000 N   0  0
    6.1037    2.6046    0.0000 C   0  0
    5.1000    3.7193    0.0000 C   0  0
    5.8500    5.0184    0.0000 C   0  0
    7.3172    4.7065    0.0000 C   0  0
   13.9563    0.9870    0.0000 C   0  0
   15.2554    0.2370    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 13 25  1  0
 25 26  2  0
 26 10  1  0
M  END
> <name>
CCI_2022

> <id>
30735

> <plate>
HYCPK24643

> <well>
L21

> <supplier_cmpd_name>
IM156

> <ctcr_id>
15581

> <supplier_cmpd_id>
HY-136093A

> <smiles>
CC(=O)O.FC(F)(F)Oc1ccc(NC(=N)NC(=N)N2CCCC2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HL156A,"HL271 (acetate)",HY-136093A,IM156,IM156}

> <pdid>

> <targets>
{AMPK}

> <classes>
{Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    5.1676  -10.5154    0.0000 O   0  0
    2.5691  -10.5028    0.0000 N   0  0
    2.5608  -12.0036    0.0000 C   0  0
    1.3444  -12.8592    0.0000 N   0  0
    1.8030  -14.2874    0.0000 C   0  0
    0.9171  -15.4978    0.0000 C   0  0
    3.3029  -14.2926    0.0000 C   0  0
    3.7714  -12.8676    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
30736

> <plate>
HYCPK24644

> <well>
M4

> <supplier_cmpd_name>
H3B-120

> <ctcr_id>
15723

> <supplier_cmpd_id>
HY-136128

> <smiles>
CN(Cc1ccccc1)C(=O)N2CCC(CC2)C(=O)Nc3nc(C)cs3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136128,H3B-120,H3B-120}

> <pdid>
PD134092

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 N   0  0
    5.7940    0.3705    0.0000 C   0  0
    6.8120   -0.7312    0.0000 C   0  0
    8.2751   -0.4006    0.0000 C   0  0
    8.7203    1.0318    0.0000 C   0  0
    7.7024    2.1336    0.0000 C   0  0
    6.2393    1.8029    0.0000 C   0  0
    5.2209    2.9054    0.0000 C   0  0
    5.6653    4.3380    0.0000 F   0  0
    3.7579    2.5743    0.0000 F   0  0
    4.2026    4.0067    0.0000 F   0  0
    9.2935   -1.5030    0.0000 C   0  0
    8.8492   -2.9357    0.0000 F   0  0
   10.7565   -1.1719    0.0000 F   0  0
   10.3119   -2.6043    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
  6 17  1  0
 17  2  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
30737

> <plate>
HYCPK24645

> <well>
F3

> <supplier_cmpd_name>
Dutasteride

> <ctcr_id>
7381

> <supplier_cmpd_id>
HY-13613

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F

> <pd_targets>
{SRD5A2,SRD5A1,GLRA1,ABCB11,SRD5A3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,Oxidoreductase,"Ligand-gated ion channel","Primary active transporter","Glycine receptor","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"1.-.-.- Oxidoreductases","Ligand-gated ion channels","ATP-binding cassette transporter family","Glycine receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of s
teroid hormones","Bile acid and bile salt metabolism","Androgen biosynthesis","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{SRD5A1,SRD5A2,SRD5A3}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{Avodart,164656-23-9,164656239,GG-745,GG745,"GI 198745",GI-198745,GI198745,UNII-O0J6XJN02I,UNIIO0J6XJN02I,C27H30F6N2O2,O0J6XJN02I,CHEMBL1200969,Avolve,CHEBI:521033,"Dutasteride, 99","GG 745",Duagen,"A
vodart (TN)",Avidart,"Dutasteride (USAN:INN:BAN)",NCGC00164571-,NCGC00164571,S1202,Dutasteride}

> <pdid>
PD000896

> <targets>
{"5-alpha Reductase"}

> <classes>
{}

> <pubchem_cids>
{6918296}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 N   0  0
    2.6109    7.4988    0.0000 C   0  0
    3.9055    5.2465    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 16  1  0
 27 28  2  0
 28  7  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
30738

> <plate>
HYCPK24635

> <well>
A13

> <supplier_cmpd_name>
UNC10217938A

> <ctcr_id>
14262

> <supplier_cmpd_id>
HY-136151

> <smiles>
CCOC(=O)Nc1cc(NCCN(C)C)c2nc(c3ccccc3)c(nc2n1)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136151,UNC10217938A,UNC10217938A}

> <pdid>
PD157606

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -6.5334   -1.6407    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0  2  0  0  0
   -5.3236    0.7390    0.0000 O   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
    1.5007    0.0000    0.0000 C   0  0
    2.2556   -1.2961    0.0000 C   0  0
    3.7556   -1.2905    0.0000 N   0  0
    4.5007    0.0113    0.0000 C   0  0
    6.0016    0.0138    0.0000 S   0  0
    6.7550   -1.2842    0.0000 C   0  0
    6.0053   -2.5836    0.0000 C   0  0
    6.7557   -3.8824    0.0000 C   0  0
    8.2557   -3.8820    0.0000 N   0  0
    9.0053   -2.5828    0.0000 C   0  0
   10.5053   -2.5824    0.0000 N   0  0
    8.2550   -1.2839    0.0000 C   0  0
    9.0047    0.0153    0.0000 Cl  0  0
    3.7459    1.3075    0.0000 C   0  0
    4.4911    2.6093    0.0000 N   0  0
    2.2459    1.3019    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0  2  0  0  0
   -3.4207   -2.6309    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  2  0
 26 11  1  0
  5 27  1  0
 27  2  1  0
 27 28  1  6
M  END
> <name>
CCI_2022

> <id>
30739

> <plate>
HYCPK24633

> <well>
D14

> <supplier_cmpd_name>
TNO155

> <ctcr_id>
13923

> <supplier_cmpd_id>
HY-136173

> <smiles>
C[C@@H]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[C@@H]1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136173,TNO155,TNO155}

> <pdid>
PD143487

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    3.8869   -8.2595    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5036    5.2446    0.0000 F   0  0
   -7.7978    2.9922    0.0000 F   0  0
   -7.8008    4.4919    0.0000 F   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    9.0710  -12.7747    0.0000 O   0  0
    6.4729  -12.7657    0.0000 N   0  0
    5.1765  -12.0112    0.0000 N   0  0
    5.1817  -10.5112    0.0000 C   0  0
    9.0821   -9.7743    0.0000 C   0  0
    9.0883   -8.2744    0.0000 F   0  0
   10.3783  -10.5293    0.0000 F   0  0
   10.3841   -9.0295    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  3
 32 26  1  0
 27 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
CCI_2022

> <id>
30740

> <plate>
HYCPK24642

> <well>
A19

> <supplier_cmpd_name>
RBN-2397

> <ctcr_id>
15362

> <supplier_cmpd_id>
HY-136174

> <smiles>
C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136174,RBN-2397,RBN-2397}

> <pdid>
PD144428

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
   -3.6940    8.5119    0.0000 C   0  0
   -4.1812    7.0932    0.0000 C   0  0
   -5.6540    6.8047    0.0000 N   0  0
   -6.6376    7.9383    0.0000 C   0  0
   -6.1488    9.3565    0.0000 C   0  0
   -8.1102    7.6530    0.0000 C   0  0
   -6.1415    5.3853    0.0000 C   0  0
   -5.1561    4.2543    0.0000 O   0  0
   -7.6143    5.0968    0.0000 C   0  0
   -8.5977    6.2295    0.0000 C   0  0
  -10.0703    5.9442    0.0000 C   0  0
  -11.0537    7.0769    0.0000 F   0  0
  -10.5596    4.5263    0.0000 C   0  0
   -9.5762    3.3936    0.0000 C   0  0
   -8.1035    3.6788    0.0000 C   0  0
   -7.1220    2.5434    0.0000 O   0  0
   -7.6135    1.1253    0.0000 C   0  0
   -9.0864    0.8414    0.0000 C   0  0
   -9.5769   -0.5762    0.0000 N   0  0
   -8.5946   -1.7097    0.0000 C   0  0
   -7.1217   -1.4258    0.0000 N   0  0
   -6.6398    0.0000    0.0000 C   0  0
   -5.1391    0.0000    0.0000 N   0  0
   -4.0691   -1.0549    0.0000 C   0  0
   -3.0141    0.0000    0.0000 C   0  0
   -2.2606    1.2961    0.0000 C   0  0
   -0.7535    1.2961    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    1.5008   -0.0031    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0  2  0  0  0
    3.7493   -1.3092    0.0000 C   0  0
    4.4948   -2.6108    0.0000 C   0  0
    3.7404   -3.9072    0.0000 C   0  0  2  0  0  0
    2.2404   -3.9021    0.0000 C   0  0
    1.4949   -2.6004    0.0000 C   0  0
    4.4890   -5.2081    0.0000 N   0  0
    5.9898   -5.2111    0.0000 S   0  0
    6.7420   -3.9134    0.0000 O   0  0
    5.2422   -3.9107    0.0000 O   0  0
    6.7384   -6.5119    0.0000 C   0  0
    8.2384   -6.5150    0.0000 C   0  0
   -0.7535   -1.2961    0.0000 C   0  0
   -2.2606   -1.2961    0.0000 C   0  0
   -4.0691    1.0549    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 33 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
 40 41  1  0
 28 42  1  0
 42 43  1  0
 43 25  1  0
 25 44  1  0
 44 23  1  0
M  END
> <name>
CCI_2022

> <id>
30741

> <plate>
HYCPK24642

> <well>
O15

> <supplier_cmpd_name>
SNDX-5613

> <ctcr_id>
15483

> <supplier_cmpd_id>
HY-136175

> <smiles>
CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(C[C@@H]5CC[C@H](CC5)NS(=O)(=O)CC)CC4)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136175,SNDX-5613,SNDX-5613}

> <pdid>
PD157610

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1951   -3.0101    0.0000 C   0  0
   -6.5461   -3.6320    0.0000 O   0  0
   -7.5505   -2.5179    0.0000 C   0  0
   -6.8013   -1.2184    0.0000 C   0  0
   -5.3339   -1.5293    0.0000 C   0  0
   -1.2956   -3.7547    0.0000 C   0  0
   -1.2951   -5.2556    0.0000 C   0  0
    0.0026   -6.0079    0.0000 C   0  0
    0.0001   -7.5079    0.0000 C   0  0
   -1.3003   -8.2557    0.0000 C   0  0
   -1.3028   -9.7557    0.0000 Cl  0  0
   -2.5980   -7.5034    0.0000 C   0  0
   -2.5954   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
30742

> <plate>
HYCPK24633

> <well>
B4

> <supplier_cmpd_name>
ZAP-180013

> <ctcr_id>
13907

> <supplier_cmpd_id>
HY-136179

> <smiles>
CCS(=O)(=O)c1ncc(Cl)c(n1)C(=O)N(Cc2occc2)Cc3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136179,ZAP-180013,ZAP-180013}

> <pdid>
PD157613

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -3.8725   -9.7587    0.0000 O   0  0
   -2.5691  -10.5028    0.0000 C   0  0
   -1.2740   -9.7460    0.0000 C   0  0
   -2.5766   -9.0028    0.0000 C   0  0
   -2.5608  -12.0036    0.0000 C   0  0
   -1.2581  -12.7472    0.0000 O   0  0
   -3.8559  -12.7603    0.0000 O   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
 24 12  1  0
  7 25  2  0
 25  2  1  0
M  END
> <name>
CCI_2022

> <id>
30743

> <plate>
HYCPK24643

> <well>
G7

> <supplier_cmpd_name>
Efaproxiral

> <ctcr_id>
15544

> <supplier_cmpd_id>
HY-13619

> <smiles>
Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RSR13,HY-13619,Efaproxiral,Efaproxiral}

> <pdid>
PD004357

> <targets>
{Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 46  0  0  0  0            999 V2000
   -9.9256   -0.3872    0.0000 C   0  0
   -8.7869   -1.3636    0.0000 C   0  0
   -8.9075   -2.8588    0.0000 N   0  0
   -7.5278   -3.4142    0.0000 N   0  0
   -6.5464   -2.2967    0.0000 C   0  0
   -7.3277   -1.0163    0.0000 C   0  0
   -6.7488    0.3656    0.0000 C   0  0
   -7.6569    1.5605    0.0000 N   0  0
   -7.4259    3.0061    0.0000 C   0  0
   -8.9125    3.2057    0.0000 C   0  0
   -9.1122    1.7191    0.0000 C   0  0
   -7.1780   -4.8736    0.0000 C   0  0
   -8.2664   -5.9058    0.0000 C   0  0
   -7.9167   -7.3645    0.0000 C   0  0
   -6.4787   -7.7910    0.0000 N   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 N   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.7399   -5.3002    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 24  1  0
 33 27  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 16 40  2  0
 40 12  1  0
M  END
> <name>
CCI_2022

> <id>
30744

> <plate>
HYCPK24643

> <well>
N13

> <supplier_cmpd_name>
SRX3207

> <ctcr_id>
15597

> <supplier_cmpd_id>
HY-136198

> <smiles>
Cc1nn(cc1CN2CCC2)c3ccnc(Nc4ccc(cc4)c5csc6C(=O)C=C(Oc56)N7CCOCC7)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136198,SRX3207,SRX3207}

> <pdid>
PD155936

> <targets>
{PI3K,Syk}

> <classes>
{PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.9814    1.0567    0.0000 C   0  0
   -7.4730    0.8983    0.0000 O   0  0
   -5.3731    2.4278    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 12 13  1  0
 13  5  1  0
 13 14  2  0
 14  2  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <name>
CCI_2022

> <id>
30745

> <plate>
HYCPK24642

> <well>
O13

> <supplier_cmpd_name>
SIRT1-IN-1

> <ctcr_id>
15482

> <supplier_cmpd_id>
HY-136199

> <smiles>
Cc1ccc2[nH]c3C(CCCc3c2c1)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136199,SIRT1-IN-1,SIRT1-IN-1}

> <pdid>
PD157614

> <targets>
{CMV,Sirtuin}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    5.0987   -4.8800    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -3.8725   -9.7587    0.0000 O   0  0
   -2.5691  -10.5028    0.0000 C   0  0
   -1.2740   -9.7460    0.0000 C   0  0
   -2.5766   -9.0028    0.0000 C   0  0
   -2.5608  -12.0036    0.0000 C   0  0
   -3.8559  -12.7603    0.0000 O   0  5
   -1.2581  -12.7472    0.0000 O   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  2  0
 25 13  1  0
  8 26  2  0
 26  3  1  0
M  CHG  2   1   1  22  -1
M  END
> <name>
CCI_2022

> <id>
30746

> <plate>
HYCPK24643

> <well>
G5

> <supplier_cmpd_name>
Efaproxiral (sodium)

> <ctcr_id>
5935

> <supplier_cmpd_id>
HY-13619A

> <smiles>
[Na+].Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C([O-])=O)cc2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Efaproxiral sodium",170787-99-2,170787992,"RSR13 SODIUM","Efaproxiral (sodium)",UNII-3L83QP52XI,UNII3L83QP52XI,"Efaproxiral sodium (USAN)",3L83QP52XI,"170787-99-2 (sodium)","170787992 (sodium)",Efap
roxyn,"Efaproxiral sodium, 98","Efaproxiral  Sodium","RSR 13 sodium",sodium;2-(4-(2-(3,sodium;2(4(2(3,5-dimeth,5dimeth,T6482,S4263,"Efaproxiral Sodium"}

> <pdid>

> <targets>
{Others,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{2725048}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 F   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
M  END
> <name>
CCI_2022

> <id>
30747

> <plate>
HYCPK24643

> <well>
O9

> <supplier_cmpd_name>
Resveratrol analog 1

> <ctcr_id>
15608

> <supplier_cmpd_id>
HY-136203

> <smiles>
Oc1ccc(\C=C\c2cc(O)cc(F)c2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136203,"Resveratrol analog 1","Resveratrol analog 1"}

> <pdid>
PD157615

> <targets>
{Autophagy,IKK,Mitophagy,Sirtuin}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    6.8553    3.3331    0.0000 O   0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0  1  0  0  0
    2.1519    3.7886    0.0000 C   0  0
    2.8675    5.1070    0.0000 C   0  0  2  0  0  0
    4.3546    5.3029    0.0000 O   0  0
    1.8348    6.1949    0.0000 C   0  0  1  0  0  0
    2.1107    7.6675    0.0000 C   0  0
    3.5253    8.1664    0.0000 O   0  0
    0.4810    5.5489    0.0000 C   0  0
   -0.8417    6.2563    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 10  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21  3  1  0
M  END
> <name>
CCI_2022

> <id>
30748

> <plate>
HYCPK24636

> <well>
E10

> <supplier_cmpd_name>
Entecavir (monohydrate)

> <ctcr_id>
14499

> <supplier_cmpd_id>
HY-13623A

> <smiles>
O.NC1=Nc2c(ncn2[C@H]3C[C@H](O)[C@@H](CO)C3=C)C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BMS200475 (monohydrate)","SQ34676 (monohydrate)",HY-13623A,"Entecavir (monohydrate)","Entecavir (monohydrate)"}

> <pdid>
PD010026

> <targets>
{HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8986    2.2508    0.0000 C   0  0
   -5.1983    3.0012    0.0000 C   0  0
   -6.4974    2.2512    0.0000 C   0  0
   -7.7964    3.0012    0.0000 C   0  0
   -7.7964    4.5012    0.0000 C   0  0
   -6.4974    5.2512    0.0000 C   0  0
   -5.1983    4.5012    0.0000 C   0  0
   -3.8986    5.2516    0.0000 C   0  0
   -2.5983    4.5037    0.0000 C   0  0
   -1.3005    5.2558    0.0000 C   0  0
   -1.3028    6.7558    0.0000 N   0  0
   -2.6031    7.5037    0.0000 C   0  0
   -3.9009    6.7516    0.0000 C   0  0
   -9.0977    2.2535    0.0000 C   0  0
   -9.1003    0.7535    0.0000 O   0  0
  -10.3964    3.0057    0.0000 N   0  0
  -11.6977    2.2580    0.0000 C   0  0
  -12.9963    3.0102    0.0000 C   0  0
  -14.2976    2.2625    0.0000 C   0  0
  -15.5963    3.0148    0.0000 C   0  0
  -16.9499    2.3985    0.0000 C   0  0
  -17.9497    3.5167    0.0000 N   0  0
  -17.1952    4.8131    0.0000 N   0  0
  -15.7290    4.4961    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
M  END
> <name>
CCI_2022

> <id>
30749

> <plate>
HYCPK24645

> <well>
B14

> <supplier_cmpd_name>
OT-82

> <ctcr_id>
15764

> <supplier_cmpd_id>
HY-136241

> <smiles>
Fc1ccc(cc1)C#Cc2cc(ccc2c3ccncc3)C(=O)NCCCc4cn[nH]c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136241,OT-82,OT-82}

> <pdid>
PD157616

> <targets>
{Caspase,NAMPT}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0136   -6.0070    0.0000 C   0  0
    1.2894   -5.2638    0.0000 O   0  0
   -0.0210   -7.5078    0.0000 N   0  0
    1.2746   -8.2654    0.0000 C   0  0
    1.2672   -9.7662    0.0000 C   0  0
    2.5621  -10.5234    0.0000 O   0  0
    2.5798   -7.5245    0.0000 C   0  0
    3.8738   -8.2831    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4948    0.7442    0.0000 Cl  0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
30750

> <plate>
HYCPK24642

> <well>
H17

> <supplier_cmpd_name>
PF-06952229

> <ctcr_id>
15417

> <supplier_cmpd_id>
HY-136244

> <smiles>
CC(C)c1cnc(cc1Nc2ccncc2C(=O)NC(CO)CO)c3cc(Cl)ccc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136244,PF-06952229,PF-06952229}

> <pdid>
PD157617

> <targets>
{TGF-² Receptor}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -0.9876    5.2165    0.0000 N   0  0
    0.5042    5.3733    0.0000 N   0  0
    1.1143    4.0030    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 F   0  0
    2.6016   -2.9971    0.0000 F   0  0
    2.6044   -4.4969    0.0000 F   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 C   0  0
   -6.5018   -3.7420    0.0000 N   0  0
   -7.7992   -2.9877    0.0000 C   0  0
   -9.2055   -3.3946    0.0000 C   0  0
   -9.5863   -1.9438    0.0000 N   0  0
  -10.8754   -1.1871    0.0000 C   0  0
  -10.8656    0.3137    0.0000 C   0  0
  -12.1599    1.0734    0.0000 C   0  0
  -12.1501    2.5734    0.0000 F   0  0
   -8.1355   -1.5629    0.0000 C   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 12  8  2  0
  5 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 25  1  0
 23 33  1  0
 33 34  2  0
 34 20  1  0
M  END
> <name>
CCI_2022

> <id>
30751

> <plate>
HYCPK24635

> <well>
E13

> <supplier_cmpd_name>
AZD-9833

> <ctcr_id>
14307

> <supplier_cmpd_id>
HY-136255

> <smiles>
C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c4ccc(NC5CN(CCCF)C5)cn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD-9833,HY-136255,Camizestrant,AZD-9833}

> <pdid>
PD151421

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4987    3.7473    0.0000 O   0  0
   -6.4990    5.2481    0.0000 C   0  0
   -7.7966    6.0007    0.0000 C   0  0
   -7.7938    7.5006    0.0000 C   0  0
   -6.4933    8.2482    0.0000 N   0  0
   -5.1957    7.4958    0.0000 C   0  0
   -5.1985    5.9958    0.0000 C   0  0
   -3.8946    8.2437    0.0000 C   0  0
   -3.7516    9.7241    0.0000 C   0  0
   -2.2833   10.0309    0.0000 N   0  0
   -1.5378    8.7293    0.0000 N   0  0
   -0.0466    8.5674    0.0000 C   0  0
   -2.5454    7.6181    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 24  2  0
 16 30  1  0
 30 31  1  0
 30 32  2  0
 32 13  1  0
M  END
> <name>
CCI_2022

> <id>
30752

> <plate>
HYCPK24639

> <well>
I21

> <supplier_cmpd_name>
DCC-3014

> <ctcr_id>
15033

> <supplier_cmpd_id>
HY-136256

> <smiles>
CC(C)NC1=NC=C(C(=O)N1C)c2ccc(Oc3ccnc(c3)c4cnn(C)c4)c(C)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DCC-3014,HY-136256,Vimseltinib,DCC-3014}

> <pdid>
PD133944

> <targets>
{c-Fms,c-Kit}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 C   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -7.7905    6.0070    0.0000 N   0  0
   -7.7883    7.5078    0.0000 C   0  0
   -9.0865    8.2609    0.0000 C   0  0
   -9.0844    9.7609    0.0000 Cl  0  0
   -9.0931    5.2615    0.0000 C   0  0
  -10.3904    6.0160    0.0000 C   0  0
  -11.6923    5.2710    0.0000 Cl  0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8887   -1.4031    0.0000 O   0  0
    4.9055   -2.5070    0.0000 P   0  0
    4.4576   -3.9386    0.0000 O   0  0
    6.3701   -2.1793    0.0000 O   0  0
    7.3863   -3.2826    0.0000 Na  0  0
    3.4130   -2.8437    0.0000 O   0  0
    2.9663   -4.2756    0.0000 Na  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 11 22  2  0
 22 23  1  0
 23 24  2  0
 24  5  1  0
 24  9  1  0
  6 25  1  0
 25  2  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28  2  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
30753

> <plate>
HYCPK24642

> <well>
L16

> <supplier_cmpd_name>
Estramustine (phosphate sodium)

> <ctcr_id>
15458

> <supplier_cmpd_id>
HY-13627

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(=O)(O[Na])O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13627,"Estramustine (phosphate sodium)","Estramustine (phosphate sodium)"}

> <pdid>
PD012693

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 N   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -1.3029  -10.5937    0.0000 F   0  0
   -0.7624   -8.0525    0.0000 C   0  0
    0.7055   -8.3648    0.0000 N   0  0
    1.7113   -7.2519    0.0000 C   0  0
    3.1780   -7.5663    0.0000 C   0  0
    3.6390   -8.9937    0.0000 C   0  0
    2.6333  -10.1067    0.0000 C   0  0
    1.1667   -9.7922    0.0000 C   0  0
    5.1058   -9.3113    0.0000 C   0  0
    6.1134   -8.2001    0.0000 O   0  0
    5.5651  -10.7402    0.0000 N   0  0
    7.0307  -11.0598    0.0000 C   0  0
    7.4868  -12.4888    0.0000 C   0  0
    6.4773  -13.5982    0.0000 N   0  0
    5.0117  -13.2787    0.0000 C   0  0
    4.5556  -11.8497    0.0000 C   0  0
    6.9336  -15.0279    0.0000 C   0  0
    8.2498  -15.6687    0.0000 C   0  0
    7.5597  -17.0006    0.0000 O   0  0
    6.2279  -16.3105    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  4  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 36  1  0
M  END
> <name>
CCI_2022

> <id>
30754

> <plate>
HYCPK24643

> <well>
N21

> <supplier_cmpd_name>
ATR inhibitor 2

> <ctcr_id>
15602

> <supplier_cmpd_id>
HY-136270

> <smiles>
Nc1nn2cc(F)cnc2c1C(=O)Nc3cncc(F)c3N4CCC(CC4)C(=O)N5CCN(CC5)C6COC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VX-803,M4344,"ATR inhibitor 2",HY-136270,Gartisertib,"ATR inhibitor 2"}

> <pdid>
PD134063

> <targets>
{ATM/ATR}

> <classes>
{Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 O   0  0
    5.1872    7.5118    0.0000 C   0  0
    3.8856    8.2574    0.0000 C   0  0
    3.8804    9.7573    0.0000 C   0  0
    2.5787   10.5028    0.0000 O   0  0
    5.1768   10.5118    0.0000 C   0  0
    6.4784    9.7663    0.0000 C   0  0
    6.4836    8.2663    0.0000 C   0  0
    7.7875    7.5232    0.0000 C   0  0
    9.0829    8.2795    0.0000 C   0  0
    5.1716   12.0126    0.0000 C   0  0
    3.8712   12.7603    0.0000 C   0  0
    3.8683   14.2603    0.0000 C   0  0
    5.1660   15.0127    0.0000 C   0  0
    5.1632   16.5127    0.0000 F   0  0
    6.4664   14.2651    0.0000 C   0  0
    6.4692   12.7651    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0136   -6.0070    0.0000 C   0  0
   -0.0210   -7.5070    0.0000 O   0  0
    1.2894   -5.2638    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
CCI_2022

> <id>
30755

> <plate>
HYCPK24639

> <well>
H13

> <supplier_cmpd_name>
Etalocib

> <ctcr_id>
15015

> <supplier_cmpd_id>
HY-13628

> <smiles>
CCCc1c(OCCCOc2cc(O)c(cc2CC)c3ccc(F)cc3)cccc1Oc4ccccc4C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY293111,"VML 295",HY-13628,Etalocib,Etalocib}

> <pdid>
PD019643

> <targets>
{Apoptosis,Leukotriene Receptor}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   -1.9718   -9.3165    0.0000 O   0  0
   -0.8166   -8.3596    0.0000 C   0  0
    0.5895   -8.8820    0.0000 O   0  0
   -1.0683   -6.8800    0.0000 C   0  0
   -2.4736   -6.3556    0.0000 C   0  0
   -2.7221   -4.8763    0.0000 C   0  0
   -4.1275   -4.3519    0.0000 O   0  0
   -1.5653   -3.9214    0.0000 N   0  0
   -1.8110   -2.4408    0.0000 C   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
   -0.1600   -4.4459    0.0000 C   0  0
    0.9995   -3.4930    0.0000 N   0  0
    2.4049   -4.0197    0.0000 C   0  0
    3.5651   -3.0690    0.0000 C   0  0
    4.9686   -3.5983    0.0000 C   0  0
    5.2119   -5.0784    0.0000 C   0  0
    6.6154   -5.6078    0.0000 Cl  0  0
    4.0518   -6.0292    0.0000 C   0  0
    2.6483   -5.4999    0.0000 C   0  0
    0.0885   -5.9252    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 17 19  1  0
 19 11  1  0
 15 20  1  0
 20 11  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 21 30  1  0
 30  4  1  0
M  END
> <name>
CCI_2022

> <id>
30756

> <plate>
HYCPK24633

> <well>
J16

> <supplier_cmpd_name>
OGT-IN-2

> <ctcr_id>
13984

> <supplier_cmpd_id>
HY-136282

> <smiles>
OC(=O)C1CC(=O)N(CCC23CC4CC(CC(C4)C2)C3)\C(=N\c5ccc(Cl)cc5)\S1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136282,OGT-IN-2,OGT-IN-2}

> <pdid>
PD157621

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 48  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0185    7.4950    0.0000 O   0  0
   -1.2780    8.2495    0.0000 C   0  0
   -1.2728    9.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 13 17  1  6
 17 18  2  0
 14 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 21  1  0
 32 33  1  0
 19 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  2  0
 40 41  1  0
 41 42  2  0
 42 12  1  0
 42 34  1  0
M  END
> <name>
CCI_2022

> <id>
30757

> <plate>
HYCPK24645

> <well>
M9

> <supplier_cmpd_name>
Etoposide

> <ctcr_id>
4351

> <supplier_cmpd_id>
HY-13629

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26

> <pd_targets>
{TOP2A,ALOX15,TOP2B,SLCO1B3,NCOA1,LMP1,NCOA3,BLM,LMNA,GAA,RECQL,PMP22,POLB,GMNN,APEX1,NPSR1,NFO,MTOR,KMT2A,MEN1,RORC}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor",Isomerase,Oxidoreductase,"Electrochemical transporter",Writer,Hydro
lase,"Family A G protein-coupled receptor",Kinase,Reader,"Nuclear receptor","SLC superfamily of solute carriers","Histone acetyltransferase","Peptide receptor (family A GPCR)","Protein Kinase",Bromodo
main,"Nuclear hormone receptor subfamily 1","SLC21/SLCO family of organic anion transporting polypeptides","SRC family","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Nuclea
r hormone receptor subfamily 1 group F","Neuropeptide receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"DNA topoisomerases","Eicosanoid turnover","SLC superfamily of solute carriers","Chromatin modifying enzymes","3.2.1.- Glycosidases","G protein-coupled receptors","Kina
ses (EC 2.7.x.x)","Nuclear hormone receptors",Lipoxygenases,"SLCO family of organic anion transporting polypeptides","2.3.1.48 Histone acetyltransferases (HATs)","Neuropeptide S receptor",Atypical,"1F
. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"Metabolism of lipids","Post-translational protein modification
","DNA Double-Strand Break Repair","Diseases of metabolism","Nervous system development","Base Excision Repair","Infectious disease","RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transi
tion","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Homology Directed Repair","M Phase","Diseases of c
arbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Leishmania infection","Generic Transcription Pathway","G0 and Early G1
","Biosynthesis of DPA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","PPARA activates gene expression","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania 
parasite growth and survival","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Transcription of E2F targets under negative control by DREAM complex","Biosynthesis of DPAn-3 
SPMs","SUMOylation of DNA replication proteins","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Glycogen s
torage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","Regulat
ion of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 27-hydroxycholesterol",
"Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"Vepesid J","Epipodophyllotoxin VP-16213","Epipodophyllotoxin VP16213",VP-16,VP16,NSC141540,"Etopophos (Bristol Meyers)","4'-Demethylepipodophyllotoxin ethylidene-.beta.-D-glucoside","4'Demethylepipo
dophyllotoxin ethylidene.beta.Dglucoside",BSPBio_001067,BSPBio001067,BSPBio-001067,"BSPBio 001067",KBioGR_000407,KBioGR000407,KBioGR-000407,"KBioGR 000407",KBioSS_000407,KBioSS000407,KBioSS-000407,"KB
ioSS 000407",CHEMBL16671,SCHEMBL5020107,BCBcMAP01_000114,BCBcMAP01000114,BCBcMAP01-000114,"BCBcMAP01 000114",KBio2_0004,KBio20004,KBio2-0004,"KBio2 0004",141540,"NSC 141540",Etoposide}

> <pdid>
PD001532

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{439525}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4945   -0.7546    0.0000 O   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 N   0  0
  -11.6927    5.2470    0.0000 C   0  0
  -12.9033    6.1110    0.0000 N   0  0
  -12.4348    7.5360    0.0000 C   0  0
  -10.9349    7.5308    0.0000 C   0  0
  -10.4762    6.1027    0.0000 N   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 16 23  1  0
 23 24  2  0
 24 13  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27  7  1  0
 27 28  2  0
 28  4  1  0
M  END
> <name>
CCI_2022

> <id>
30758

> <plate>
HYCPK24641

> <well>
A8

> <supplier_cmpd_name>
Sepimostat

> <ctcr_id>
15271

> <supplier_cmpd_id>
HY-136299

> <smiles>
NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FUT-187 (free base)",HY-136299,Sepimostat,Sepimostat}

> <pdid>
PD069054

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    4.4563  -15.0231    0.0000 O   0  0
    2.9643  -15.1773    0.0000 C   0  0
    2.0846  -13.9613    0.0000 O   0  0
    2.6971  -12.5911    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 S   0  0
    1.5502   -8.7888    0.0000 S   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.3519  -16.5475    0.0000 O   0  0
    3.2315  -17.7635    0.0000 N   0  0
    2.7551  -19.1724    0.0000 C   0  0
    1.3258  -19.6274    0.0000 O   0  0
    3.9686  -20.0541    0.0000 C   0  0
    5.1822  -19.1724    0.0000 C   0  0
    4.7187  -17.7458    0.0000 C   0  0
    5.5932  -16.5271    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
M  END
> <name>
CCI_2022

> <id>
30759

> <plate>
HYCPK24635

> <well>
C21

> <supplier_cmpd_name>
NHS-PEG1-SS-PEG1-NHS

> <ctcr_id>
14291

> <supplier_cmpd_id>
HY-136304

> <smiles>
O=C(OCCSSCCOC(=O)ON1C(=O)CCC1=O)ON2C(=O)CCC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136304,NHS-PEG1-SS-PEG1-NHS,NHS-PEG1-SS-PEG1-NHS}

> <pdid>
PD157626

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -5.2043   -6.8992    0.0000 C   0  0  1  0  0  0
   -6.0860   -5.6857    0.0000 N   0  0
   -5.8144   -8.2695    0.0000 C   0  0
   -4.9327   -9.4830    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -3.1693  -11.9101    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.1857  -11.5964    0.0000 F   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    6.3987   -3.7052    0.0000 C   0  0
    6.3987   -5.2052    0.0000 S   0  0
    5.0994   -5.9548    0.0000 O   0  0
    7.6980   -5.9548    0.0000 O   0  0
    6.3987   -6.7052    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 15  1  0
 27 30  2  0
 30 16  1  0
 30 21  1  0
 13 31  1  0
 31  9  1  0
 31 32  2  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
30760

> <plate>
HYCPK24638

> <well>
D11

> <supplier_cmpd_name>
Exatecan (mesylate)

> <ctcr_id>
14817

> <supplier_cmpd_id>
HY-13631A

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c5[C@@H](N)CCc6c(C)c(F)cc(nc34)c56)C2=O.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DX8951f,HY-13631A,"Exatecan (mesylate)","Exatecan (mesylate)"}

> <pdid>
PD066466

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
    2.1027   -2.7724    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -5.2043   -6.8992    0.0000 C   0  0  2  0  0  0
   -5.8144   -8.2695    0.0000 C   0  0
   -4.9327   -9.4830    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -3.1693  -11.9101    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.1857  -11.5964    0.0000 F   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -6.0840   -5.6832    0.0000 N   0  0
   -5.4716   -4.3130    0.0000 C   0  0
   -4.4769   -4.2102    0.0000 O   0  0
   -6.3512   -3.0970    0.0000 C   0  0
   -5.7392   -1.7275    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 12  1  0
 28 15  1  0
 26 29  2  0
 29 16  1  0
 29 20  1  0
 17 30  1  6
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 13 35  1  0
 35  9  1  0
 35 36  2  0
M  END
> <name>
CCI_2022

> <id>
30761

> <plate>
HYCPK24642

> <well>
M22

> <supplier_cmpd_name>
Dxd

> <ctcr_id>
15471

> <supplier_cmpd_id>
HY-13631D

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c5[C@H](CCc6c(C)c(F)cc(nc34)c56)NC(=O)CO)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Exatecan derivative for ADC",HY-13631D,Dxd,Dxd}

> <pdid>
PD101669

> <targets>
{ADC Cytotoxin,Topoisomerase}

> <classes>
{Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  5  1  0
 16 10  1  0
 16 17  1  0
  6 18  1  0
 18  2  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  2  0
M  END
> <name>
CCI_2022

> <id>
30762

> <plate>
HYCPK24635

> <well>
C17

> <supplier_cmpd_name>
Exemestane

> <ctcr_id>
5148

> <supplier_cmpd_id>
HY-13632

> <smiles>
CC12CCC3C(CC(=C)C4=CC(=O)C=CC34C)C1CCC2=O

> <pd_targets>
{TGR,CYP19A1,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 19","ATP-binding cassette","Cytochrome P450 family 19A","ABCB subfamily","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt m
etabolism","Endogenous sterols","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

> <synonyms>
{CMC20A9M,ACMC-20a9mk,ACMC20a9mk,SCHEMBL2233503,BBL036270,STL445691,AKOS032947273,VS-13397,VS13397,4-AMINO-2-NITRO-3-TOLUENESULFONICACID,4AMINO2NITRO3TOLUENESULFONICACID,A801772,T1587,S1196,Exemestane
}

> <pdid>
PD000653

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4460995}

$$$$
CCI_2022
  SciTegic11012413012D

 37 43  0  0  0  0            999 V2000
   -9.6180    0.1669    0.0000 C   0  0
  -10.9101    0.9288    0.0000 N   0  0
  -12.2895    0.3394    0.0000 C   0  0
  -13.2762    1.4692    0.0000 N   0  0
  -12.5067    2.7567    0.0000 N   0  0
  -11.0608    2.4084    0.0000 C   0  0
   -9.9325    3.3980    0.0000 C   0  0
  -10.2244    4.8701    0.0000 C   0  0
  -10.7987    6.1856    0.0000 C   0  0
  -12.1443    5.5228    0.0000 O   0  0
  -11.4815    4.1772    0.0000 C   0  0
   -9.0954    5.8596    0.0000 C   0  0
   -9.3850    7.3314    0.0000 C   0  0
   -8.2551    8.3181    0.0000 C   0  0
   -6.8358    7.8329    0.0000 C   0  0
   -6.5461    6.3611    0.0000 C   0  0
   -5.1269    5.8729    0.0000 N   0  0
   -4.8393    4.3998    0.0000 C   0  0
   -5.9708    3.4151    0.0000 O   0  0
   -3.4201    3.9115    0.0000 C   0  0
   -3.1305    2.4398    0.0000 C   0  0
   -1.7112    1.9546    0.0000 C   0  0
   -1.4185    0.4825    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.4527   -1.4334    0.0000 C   0  0
    1.9615   -1.4334    0.0000 C   0  0
    2.4293    0.0000    0.0000 C   0  0
    3.9079   -0.3018    0.0000 C   0  0
    3.4251    1.1166    0.0000 C   0  0
    1.2071    0.8600    0.0000 C   0  0
   -0.5813    2.9413    0.0000 C   0  0
   -0.8709    4.4131    0.0000 C   0  0
   -2.2903    4.8982    0.0000 N   0  0
    0.2594    5.4003    0.0000 C   0  0
    1.6620    5.6320    0.0000 C   0  0
    0.6736    6.7602    0.0000 C   0  0
   -7.6760    5.3745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 27 30  1  0
 30 24  1  0
 22 31  2  0
 31 32  1  0
 32 33  2  0
 33 20  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 34  1  0
 16 37  2  0
 37 12  1  0
M  END
> <name>
CCI_2022

> <id>
30763

> <plate>
HYCPK24633

> <well>
H6

> <supplier_cmpd_name>
Cbl-b-IN-1

> <ctcr_id>
13969

> <supplier_cmpd_id>
HY-136339

> <smiles>
Cn1cnnc1CC2(COC2)c3cccc(NC(=O)c4cc(CN5CCC6(CC6)C5)cc(n4)C7CC7)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136339,Cbl-b-IN-1,Cbl-b-IN-1}

> <pdid>
PD157633

> <targets>
{E1/E2/E3 Enzyme}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 38  0  0  1  0            999 V2000
   -7.8106   -5.9670    0.0000 C   0  0
   -6.5087   -5.2219    0.0000 C   0  0
   -5.2113   -5.9764    0.0000 O   0  0
   -3.9088   -5.2309    0.0000 C   0  0
   -3.9036   -3.7309    0.0000 O   0  0
   -2.6114   -5.9854    0.0000 C   0  0  1  0  0  0
   -2.6166   -7.4854    0.0000 N   0  0
   -1.3088   -5.2399    0.0000 C   0  0
   -0.0114   -5.9944    0.0000 C   0  0
    1.2912   -5.2489    0.0000 C   0  0
    1.2963   -3.7489    0.0000 O   0  0
    2.5886   -6.0034    0.0000 N   0  0
    3.8911   -5.2579    0.0000 C   0  0  1  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2631    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0  1  0  0  0
    7.7850   -7.5140    0.0000 C   0  0
    9.0840   -8.2640    0.0000 O   0  0
    7.7855   -6.0132    0.0000 O   0  0
    9.0850   -5.2623    0.0000 C   0  0
    9.0855   -3.7623    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 13 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
30764

> <plate>
HYCPK24645

> <well>
D7

> <supplier_cmpd_name>
Ezatiostat

> <ctcr_id>
15783

> <supplier_cmpd_id>
HY-13634A

> <smiles>
CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TER199(free base)",TLK199,HY-13634A,Ezatiostat,Ezatiostat}

> <pdid>
PD008600

> <targets>
{Apoptosis,Gutathione S-transferase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 48  0  0  0  0            999 V2000
    3.8756   -9.7579    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 N   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.5925    4.6864    0.0000 C   0  0
   -7.8054    3.8052    0.0000 C   0  0
   -9.0188    4.6871    0.0000 N   0  0
   -8.5550    6.1136    0.0000 N   0  0
   -9.4378    7.3242    0.0000 C   0  0
  -10.9302    7.1657    0.0000 C   0  0
  -11.8158    8.3764    0.0000 C   0  0
  -13.3071    8.2149    0.0000 C   0  0
  -13.9129    6.8427    0.0000 C   0  0
  -13.0274    5.6320    0.0000 C   0  0
  -13.6332    4.2597    0.0000 C   0  0
  -11.5361    5.7934    0.0000 N   0  0
   -7.8055    2.3045    0.0000 C   0  0
   -7.1684    1.0381    0.0000 C   0  0
   -8.6623    1.1723    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17  9  2  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 31  1  0
 27 38  1  0
 38 39  1  0
 39 40  1  0
 40 38  1  0
  5 41  1  0
 41 42  1  0
 42  2  1  0
M  END
> <name>
CCI_2022

> <id>
30765

> <plate>
HYCPK24639

> <well>
I13

> <supplier_cmpd_name>
ARRY-382

> <ctcr_id>
15027

> <supplier_cmpd_id>
HY-136362

> <smiles>
CN1CCN(CCOc2ccn3c(cnc3c2)C(=O)Nc4cccc5c4c(nn5Cc6cccc(C)n6)C7CC7)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136362,ARRY-382,ARRY-382}

> <pdid>

> <targets>
{c-Fms}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.0599   -6.1102    0.0000 O   0  0
   -4.1251   -5.4933    0.0000 C   0  0
   -4.5929   -6.9185    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 18  6  1  0
M  END
> <name>
CCI_2022

> <id>
30766

> <plate>
HYCPK24645

> <well>
M13

> <supplier_cmpd_name>
Ganciclovir

> <ctcr_id>
11048

> <supplier_cmpd_id>
HY-13637

> <smiles>
Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{ganciclovir,82410-32-0,82410320,Cytovene,Gancyclovir,Vitrasert,Zirgan,RS-21592,RS21592,Ganciclovirum,Cymevene,"2-Amino-9-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-1H-purin-6(9H)-one","2Amino9(((1,3dihy
droxypropan2yl)oxy)methyl)1Hpurin6(9H)one",BW-759U,BW759U,Virgan,"BW 759U",2'-NDG,2'NDG,"9-((1,3-Dihydroxy-2-propoxy)methyl)guanine","9((1,3Dihydroxy2propoxy)methyl)guanine",UN,T0688,Ganciclovir}

> <pdid>

> <targets>
{FHV-1}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{135398740}

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   15.5995   -1.4747    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
30767

> <plate>
HYCPK24635

> <well>
C13

> <supplier_cmpd_name>
Fluroxypyr-meptyl

> <ctcr_id>
14284

> <supplier_cmpd_id>
HY-136371

> <smiles>
CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fluroxypyr-1-methylheptyl ester",HY-136371,Fluroxypyr-meptyl,Fluroxypyr-meptyl}

> <pdid>
PD157640

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    3.8917   -5.2586    0.0000 C   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    4.7601   -3.2590    0.0000 O   0  0
    2.5949   -3.0050    0.0000 N   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9037    0.7418    0.0000 O   0  0
    5.1966   -1.5123    0.0000 N   0  0
    5.3273   -2.9939    0.0000 C   0  0
    6.7930   -3.3129    0.0000 C   0  0
    7.5493   -2.0175    0.0000 C   0  0
    6.5510   -0.8979    0.0000 C   0  0
    6.8614    0.5678    0.0000 C   0  0
    5.7456    1.5703    0.0000 O   0  0
    8.2882    1.0336    0.0000 N   0  0
    8.5991    2.5018    0.0000 C   0  0
    7.5877    3.5923    0.0000 S   0  0
    8.3341    4.8935    0.0000 N   0  0
    9.8021    4.5857    0.0000 N   0  0
    9.9631    3.0944    0.0000 C   0  0
   11.2605    2.3400    0.0000 C   0  0
   11.3736    0.8495    0.0000 C   0  0
   12.7261    0.2008    0.0000 C   0  0
   13.9641    1.0478    0.0000 C   0  0
   13.8497    2.5434    0.0000 C   0  0
   12.4972    3.1921    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
30768

> <plate>
HYCPK24640

> <well>
J7

> <supplier_cmpd_name>
GDC-0152

> <ctcr_id>
5563

> <supplier_cmpd_id>
HY-13638

> <smiles>
CNC(C)C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)Nc3snnc3c4ccccc4

> <pd_targets>
{XIAP,BIRC3,BIRC2,BIRC7,MLX}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{"Programmed Cell Death","Immune System",Metabolism,Apoptosis,"Innate Immune System","Integration of energy metabolism","Intrinsic Pathway for Apoptosis","Toll-like Receptor Cascades","ChREBP activate
s metabolic gene expression","Apoptotic factor-mediated response","Toll Like Receptor 4 (TLR4) Cascade","Cytochrome c-mediated apoptotic response","MyD88-independent TLR4 cascade","Formation of apopto
some","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of the apoptosome activity","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{BIRC2,BIRC3,BIRC7,XIAP}

> <broad_moa>
{"XIAP inhibitor"}

> <synonyms>
{DC015,SCHEMBL544427,HMS3652N14,NCGC00389226-01,NCGC0038922601,AS-56016,AS56016,S7010,GDC-0152}

> <pdid>
PD010653

> <targets>
{IAP}

> <classes>
{Apoptosis}

> <pubchem_cids>
{66720910}

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -4.8480   -2.9823    0.0000 N   0  0
   -3.3551   -3.1288    0.0000 C   0  0
   -2.5962   -4.4226    0.0000 C   0  0
   -2.7545   -1.7542    0.0000 C   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -3.8861    0.7409    0.0000 C   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 23 14  1  0
 12 24  2  0
 24  8  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27  4  1  0
 27 28  1  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
30769

> <plate>
HYCPK24639

> <well>
H17

> <supplier_cmpd_name>
AZA1

> <ctcr_id>
15018

> <supplier_cmpd_id>
HY-136383

> <smiles>
Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rac1/Cdc42-IN-1,HY-136383,AZA1,AZA1}

> <pdid>
PD120426

> <targets>
{Apoptosis,Ras}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -9.4684   -9.5508    0.0000 C   0  0
   -8.7293  -10.8561    0.0000 O   0  0
   -7.2285  -10.8696    0.0000 C   0  0
   -6.4876  -12.1738    0.0000 C   0  0
   -4.9876  -12.1842    0.0000 C   0  0
   -4.2285  -10.8904    0.0000 C   0  0
   -2.7277  -10.8978    0.0000 O   0  0
   -1.9701   -9.6022    0.0000 C   0  0
   -0.4693   -9.6095    0.0000 C   0  0
    0.2883   -8.3139    0.0000 N   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -4.9696   -9.5862    0.0000 C   0  0
   -6.4696   -9.5758    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 18  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
M  END
> <name>
CCI_2022

> <id>
30770

> <plate>
HYCPK24637

> <well>
M6

> <supplier_cmpd_name>
ML417

> <ctcr_id>
14750

> <supplier_cmpd_id>
HY-136390

> <smiles>
COc1ccc(OCCN2CCN(CC2)C(=O)c3cc4ccccc4[nH]3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136390,ML417,ML417}

> <pdid>
PD157647

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
CCI_2022

> <id>
30771

> <plate>
HYCPK24642

> <well>
A11

> <supplier_cmpd_name>
Daminozide

> <ctcr_id>
13488

> <supplier_cmpd_id>
HY-13643

> <smiles>
CN(C)NC(=O)CCC(=O)O

> <pd_targets>
{KDM2A,KDM7A,PHF8}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Chromatin organization",Disease,"Cell Cycle","Chromatin modifying enzymes","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"HDMs demethylate histones","Onc
ogenic MAPK signaling","M Phase","Signaling by BRAF and RAF fusions","Mitotic Prophase","Condensation of Prophase Chromosomes"}

> <broad_targets>
{KDM2A,KDM7A,PHF8}

> <broad_moa>
{"KDM2A inhibitor"}

> <synonyms>
{Daminozide,1596-84-5,1596845,Aminozide,"Succinic acid 2,2-dimethylhydrazide","Succinic acid 2,2dimethylhydrazide",DMASA,Kylar,ALAR,"N-(Dimethylamino)succinamic acid","N(Dimethylamino)succinamic acid"
,SADH,B-Nine,BNine,Dimas,DYaK,"Butanedioic acid, mono(2,2-dimethylhydrazide)","Butanedioic acid, mono(2,2dimethylhydrazide)","Alar 85",4-(2,4(2,2-dimethylhydrazinyl)-4-oxobutanoic,2dimethylhydrazinyl)
4oxobutanoic,T3719}

> <pdid>
PD012692

> <targets>
{KDM2/7 JmjC,Histone Demethylase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{15331}

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    4.1321   -1.9370    0.0000 Cl  0  0
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6375    0.8602    0.0000 N   0  3
   -2.9472    2.3279    0.0000 O   0  0
   -3.7540   -0.1415    0.0000 O   0  5
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0157   -3.6164    0.0000 C   0  0
   -1.8953   -4.8324    0.0000 C   0  0
   -1.2833   -6.2019    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  CHG  2   7   1   9  -1
M  END
> <name>
CCI_2022

> <id>
30772

> <plate>
HYCPK24633

> <well>
D18

> <supplier_cmpd_name>
Ternidazole (hydrochloride)

> <ctcr_id>
13925

> <supplier_cmpd_id>
HY-136436

> <smiles>
Cl.Cc1ncc([N+](=O)[O-])n1CCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136436,"Ternidazole (hydrochloride)","Ternidazole (hydrochloride)"}

> <pdid>
PD157655

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 65 70  0  0  0  0            999 V2000
    5.1574  -10.5029    0.0000 C   0  0
    6.4612   -9.7614    0.0000 O   0  0
    6.4719   -8.2606    0.0000 C   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8570    1.2946    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 N   0  0
   -7.3533   -1.3093    0.0000 C   0  0
   -8.0987   -2.6109    0.0000 C   0  0
   -7.3442   -3.9074    0.0000 N   0  0
   -8.0874   -5.2113    0.0000 C   0  0
   -7.3306   -6.5073    0.0000 C   0  0
   -8.0715   -7.8116    0.0000 C   0  0
   -7.3125   -9.1054    0.0000 C   0  0
   -5.8126   -9.0950    0.0000 C   0  0
   -5.0716   -7.7908    0.0000 C   0  0
   -5.8306   -6.4970    0.0000 C   0  0
   -5.0531  -10.3895    0.0000 C   0  0
   -5.7933  -11.6942    0.0000 F   0  0
   -3.5532  -10.3786    0.0000 F   0  0
   -4.2935  -11.6829    0.0000 F   0  0
   -5.8442   -3.9021    0.0000 C   0  0
   -5.0987   -2.6005    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 N   0  0
   16.7792   -7.3479    0.0000 C   0  0
   15.4801   -6.5979    0.0000 C   0  0
   15.4801   -5.0979    0.0000 C   0  0
   14.1811   -4.3479    0.0000 C   0  0
   12.8820   -5.0979    0.0000 C   0  0
   12.8821   -6.5979    0.0000 C   0  0
   14.1811   -7.3479    0.0000 C   0  0
   11.5823   -4.3475    0.0000 S   0  0
   11.5813   -2.8475    0.0000 O   0  0
   10.2835   -5.0979    0.0000 O   0  0
   10.2829   -3.5981    0.0000 O   0  0
   25.7767   -7.3479    0.0000 C   0  0
   24.4777   -6.5979    0.0000 C   0  0
   24.4777   -5.0979    0.0000 C   0  0
   23.1787   -4.3479    0.0000 C   0  0
   21.8796   -5.0979    0.0000 C   0  0
   21.8796   -6.5979    0.0000 C   0  0
   23.1787   -7.3479    0.0000 C   0  0
   20.5799   -4.3475    0.0000 S   0  0
   20.5789   -2.8475    0.0000 O   0  0
   19.2811   -5.0979    0.0000 O   0  0
   19.2805   -3.5981    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  2  0
 22 14  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 28 40  1  0
 40 41  1  0
 41 25  1  0
  6 42  1  0
 42 43  2  0
 43  3  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 48 51  1  0
 51 52  2  0
 51 53  2  0
 51 54  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
 59 62  1  0
 62 63  2  0
 62 64  2  0
 62 65  1  0
M  END
> <name>
CCI_2022

> <id>
30773

> <plate>
HYCPK24643

> <well>
N11

> <supplier_cmpd_name>
ASP4132

> <ctcr_id>
15596

> <supplier_cmpd_id>
HY-136447

> <smiles>
COc1ccc(CN2CCC(CC2)c3ccc4nc([nH]c4c3)C(=O)N5CCN(Cc6ccc(cc6)C(F)(F)F)CC5)cn1.Cc7ccc(cc7)S(=O)(=O)O.Cc8ccc(cc8)S(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136447,ASP4132,ASP4132}

> <pdid>

> <targets>
{AMPK}

> <classes>
{Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6352   -3.3939    0.0000 C   0  0
   -3.7552   -4.3929    0.0000 O   0  0
   -5.1807   -3.9234    0.0000 C   0  0
   -5.4837   -2.4542    0.0000 C   0  0
   -6.9074   -1.9820    0.0000 C   0  0
   -8.0282   -2.9789    0.0000 C   0  0
   -7.7253   -4.4480    0.0000 C   0  0
   -6.3015   -4.9202    0.0000 C   0  0
   -5.9986   -6.3893    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
    2.6364   -3.3855    0.0000 S   0  0
    3.7596   -4.3810    0.0000 C   0  0
    5.1836   -3.9069    0.0000 C   0  0
    6.3061   -4.9018    0.0000 O   0  0
    5.4844   -2.4374    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
30774

> <plate>
HYCPK24636

> <well>
C12

> <supplier_cmpd_name>
A2ti-1

> <ctcr_id>
14477

> <supplier_cmpd_id>
HY-136465

> <smiles>
CCc1ccccc1n2c(COc3ccccc3C)nnc2SCC(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136465,A2ti-1,A2ti-1}

> <pdid>
PD157657

> <targets>
{Virus Protease}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 56 61  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4994    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0975    3.7432    0.0000 C   0  0
   -9.0976    5.2432    0.0000 C   0  0
   -7.7986    5.9932    0.0000 C   0  0
   -6.4995    5.2432    0.0000 C   0  0
  -10.3973    5.9935    0.0000 N   0  0
  -11.7497    5.3746    0.0000 N   0  0
  -12.7516    6.4909    0.0000 N   0  0
  -11.9996    7.7887    0.0000 C   0  0
  -10.5329    7.4746    0.0000 N   0  0
  -12.6079    9.1607    0.0000 C   0  0
  -11.6309   10.3011    0.0000 C   0  0
  -12.1340   11.7143    0.0000 C   0  0
  -11.1588   12.8551    0.0000 O   0  0
   -9.6838   12.5822    0.0000 C   0  0
  -13.6093   11.9852    0.0000 C   0  0
  -14.1156   13.3980    0.0000 O   0  0
  -15.5913   13.6668    0.0000 C   0  0
  -14.5816   10.8429    0.0000 C   0  0
  -14.0785    9.4298    0.0000 C   0  0
  -15.0523    8.2878    0.0000 N   0  0
  -16.5284    8.5591    0.0000 C   0  0
  -17.0307    9.9725    0.0000 O   0  0
  -17.5021    7.4171    0.0000 C   0  0
  -18.9779    7.6861    0.0000 C   0  0
  -19.9488    6.5427    0.0000 C   0  0
  -21.4244    6.8119    0.0000 O   0  0
  -19.4440    5.1302    0.0000 C   0  0
  -20.4149    3.9868    0.0000 C   0  0
  -19.9102    2.5743    0.0000 C   0  0
  -18.4345    2.3051    0.0000 C   0  0
  -17.4636    3.4485    0.0000 C   0  0
  -17.9683    4.8611    0.0000 C   0  0
  -16.9974    6.0045    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    7.6990    6.4588    0.0000 C   0  0
    7.6990    4.9588    0.0000 S   0  0
    6.3997    4.2092    0.0000 O   0  0
    8.9983    4.2092    0.0000 O   0  0
    7.6990    3.4588    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 22  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 44 45  1  0
 45 35  1  0
  8 46  1  0
 46 47  1  0
 47  5  2  0
 47 48  1  0
 48 49  2  0
 49  3  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 53 54  2  0
 53 55  2  0
 53 56  1  0
M  END
> <name>
CCI_2022

> <id>
30775

> <plate>
HYCPK24644

> <well>
C20

> <supplier_cmpd_name>
Encequidar (mesylate)

> <ctcr_id>
15639

> <supplier_cmpd_id>
HY-13646A

> <smiles>
COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5cc(OC)c(OC)cc5NC(=O)C6=CC(=O)c7ccccc7O6)Cc2cc1OC.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HM30181 (mesylate)","HM30181A (mesylate)",HY-13646A,"Encequidar (mesylate)","Encequidar (mesylate)"}

> <pdid>
PD078377

> <targets>
{P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1958   -3.0013    0.0000 C   0  0
    6.4933   -3.7539    0.0000 C   0  0
    7.7939   -3.0066    0.0000 C   0  0
    7.7969   -1.5066    0.0000 C   0  0
    6.4994   -0.7539    0.0000 C   0  0
    6.5056    0.7469    0.0000 C   0  0
    7.8080    1.4928    0.0000 C   0  0
    7.8141    2.9936    0.0000 C   0  0
    9.1147    3.7410    0.0000 C   0  0
    9.1179    5.2409    0.0000 C   0  0
    7.8204    5.9937    0.0000 N   0  3
    6.5198    5.2464    0.0000 C   0  0
    6.5167    3.7464    0.0000 C   0  0
    7.8235    7.4937    0.0000 O   0  5
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
M  CHG  2  24   1  27  -1
M  END
> <name>
CCI_2022

> <id>
30776

> <plate>
HYCPK24638

> <well>
D3

> <supplier_cmpd_name>
HMN-176

> <ctcr_id>
13084

> <supplier_cmpd_id>
HY-13647

> <smiles>
O=S(=O)(c1ccc(OC)cc1)Nc1ccccc1/C=C/c1cc[n+](cc1)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MN17,HMN-176,HMN176,173529-10-7,173529107,"(E)-4-(2-(4-Methoxyphenylsulfonamido)styryl)pyridine 1-oxide","(E)4(2(4Methoxyphenylsulfonamido)styryl)pyridine 1oxide","HMN-176;HMN 176","HMN176;HMN 176",Z
INC600734,BCP19302,AK685693,C1=CC(OC)=CC=C1S(=O)(=O)NC1=CC=CC=C1C=CC1=CC=(N+)((O-))C=C1,C1=CC(OC)=CC=C1S(=O)(=O)NC1=CC=CC=C1C=CC1=CC=(N+)((O))C=C1,T3643}

> <pdid>
PD063695

> <targets>
{Others,Polo-like Kinase (PLK)}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{54025051}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.5322    6.9018    0.0000 C   0  0
   -5.0256    7.0513    0.0000 C   0  0
   -5.6453    8.4174    0.0000 C   0  0
   -7.1382    8.5638    0.0000 C   0  0
   -7.7578    9.9298    0.0000 C   0  0
   -8.0114    7.3442    0.0000 C   0  0
   -9.5042    7.4906    0.0000 O   0  0
   -7.3917    5.9781    0.0000 C   0  0
   -8.2650    4.7585    0.0000 C   0  0
   -5.8989    5.8317    0.0000 C   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -0.3298    6.2307    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 11  1  0
  9 20  1  0
 20  6  1  0
 20 21  2  0
  4 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
30777

> <plate>
HYCPK24643

> <well>
M5

> <supplier_cmpd_name>
Pentagamavunon-1

> <ctcr_id>
15593

> <supplier_cmpd_id>
HY-136477

> <smiles>
Cc1cc(\C=C\2/CC\C(=C/c3cc(C)c(O)c(C)c3)\C2=O)cc(C)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PGV-1,HY-136477,Pentagamavunon-1,Pentagamavunon-1}

> <pdid>
PD148008

> <targets>
{Apoptosis,COX,NF-ºB,VEGFR}

> <classes>
{Apoptosis,Immunology/Inflammation,NF-ºB,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -9.0933    0.7499    0.0000 C   0  0
   -9.0933   -0.7501    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 C   0  0
   -7.7942   -3.0001    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 10  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24  8  1  0
 24 25  1  6
 24 26  1  0
 26  4  1  0
 26 27  2  0
M  END
> <name>
CCI_2022

> <id>
30778

> <plate>
HYCPK24633

> <well>
F14

> <supplier_cmpd_name>
Incyclinide

> <ctcr_id>
13941

> <supplier_cmpd_id>
HY-13648

> <smiles>
NC(=O)C1=C(O)C[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CMT-3,COL-3,HY-13648,Incyclinide,Incyclinide}

> <pdid>
PD058937

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    1.1812   -9.7838    0.0000 Cl  0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4166   -3.9866    0.0000 O   0  0
    6.3509   -2.2515    0.0000 N   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6041    0.0000 N   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  7  1  0
 26 21  1  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
30779

> <plate>
HYCPK24642

> <well>
A4

> <supplier_cmpd_name>
Indibulin

> <ctcr_id>
15363

> <supplier_cmpd_id>
HY-13649

> <smiles>
Clc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3)c4ccccc24)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZIO 301","D 24851",HY-13649,Indibulin,Indibulin}

> <pdid>
PD069949

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -1.2973   -2.2519    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8902   -5.2570    0.0000 C   0  0
   -5.1877   -6.0097    0.0000 C   0  0
   -6.4883   -5.2624    0.0000 C   0  0
   -6.4914   -3.7624    0.0000 C   0  0
   -5.1939   -3.0097    0.0000 C   0  0
   -7.7865   -6.0155    0.0000 S   0  0
   -7.7844   -7.5155    0.0000 O   0  0
   -9.0868   -5.2677    0.0000 O   0  0
   -9.0843   -6.7675    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6923    4.0811    0.0000 Cl  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  3
 23  3  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
30780

> <plate>
HYCPK24633

> <well>
D12

> <supplier_cmpd_name>
Indisulam

> <ctcr_id>
11865

> <supplier_cmpd_id>
HY-13650

> <smiles>
C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N)NC=C2Cl

> <pd_targets>
{CA3,CA2,NCE103,CA12,CA1,CA4,CA9,CA5B,CYNT,MTCA1,MTCA2,CA7,CA6,CA5A,CA15,CA14,1272966}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Im
mune system","Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Cellular response to hypoxia","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA6,CA7,CA9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Indisulam,165668-41-7,165668417,E7070,E-7070,"N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide","N(3chloro1Hindol7yl)benzene1,4disulfonamide","N-(3-Chloro-1H-indol-7-yl)-1,4-benzenedisulfonamide",
"N(3Chloro1Hindol7yl)1,4benzenedisulfonamide",UNII-WJ98J3NM90,UNIIWJ98J3NM90,CHEMBL77517,"N1-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide","N1(3chloro1Hindol7yl)benzene1,4disulfonamide",WJ98J3NM9
0,4-N-(3-,4N(3,T4321}

> <pdid>
PD003513

> <targets>
{carbonic anhydrase,CDK,Carbonic Anhydrase}

> <classes>
{Metabolism,Cell Cycle/Checkpoint,Metabolic Enzyme/Protease}

> <pubchem_cids>
{216468}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 N   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 C   0  0
   -9.0971    0.7229    0.0000 C   0  0
  -10.4014    1.4638    0.0000 C   0  0
  -11.6952    0.7049    0.0000 C   0  0
  -11.6848   -0.7951    0.0000 C   0  0
  -10.3806   -1.5361    0.0000 C   0  0
   -9.0868   -0.7771    0.0000 C   0  0
  -12.9778   -1.5572    0.0000 N   0  3
  -12.9653   -3.0571    0.0000 O   0  0
  -14.2833   -0.8184    0.0000 O   0  5
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24  9  1  0
 24 25  2  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
M  CHG  4   1  -1   2   1  21   1  23  -1
M  END
> <name>
CCI_2022

> <id>
30781

> <plate>
HYCPK24638

> <well>
B19

> <supplier_cmpd_name>
RA-9

> <ctcr_id>
14803

> <supplier_cmpd_id>
HY-136528

> <smiles>
[O-][N+](=O)c1ccc(\C=C\2/CNC\C(=C/c3ccc(cc3)[N+](=O)[O-])\C2=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136528,RA-9,RA-9}

> <pdid>
PD144406

> <targets>
{Apoptosis,Deubiquitinase}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 25  1  0
M  END
> <name>
CCI_2022

> <id>
30782

> <plate>
HYCPK24643

> <well>
K19

> <supplier_cmpd_name>
(-)-Epigallocatechin Gallate

> <ctcr_id>
1029

> <supplier_cmpd_id>
HY-13653

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4

> <pd_targets>
{PGD,CREBBP,HSPD1,HSPE1,RAD52,FABG,MET,MAPT,POS-1,DYRK1A,APP,KAT2B,REP,POL,FABI,BCL2,MMP14,POLB,ZWF1,RECQL,GAA,BACE1,TERT,PIN1,KAT5,TTR,GROES,GROL,STAT1,SQLE,MMP2,ELANE,TDP1,PKM,FASN,PTGES,CNR1,PSMB5,
FABZ,MEX-5,KMT2A,MEN1,EP300,TST,ATP2A1,CNR2,KDM4E,TGR,FFP,MAPK14,MMP7,ALD,DPP4,MAPKAPK5,ABCB1,NS3,DNMT1,PGAM1,HSP90AB1,APEX1,CYP3A4,HSD17B10,KCNH2,MAPK1,BLM,GALK1,ALDH1A1,ALOX15,USP2,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Secreted protein","Unclassified protein",Transporter,Oxidored
uctase,Writer,Kinase,Transferase,Hydrolase,"Other ion channel",Protease,Isomerase,Reader,"Family A G protein-coupled receptor","Primary active transporter",Eraser,"Histone acetyltransferase","Protein 
Kinase","Miscellaneous ion channel","Metallo protease","Aspartic protease","Methyl-lysine/arginine binding protein","Serine protease","Small molecule receptor (family A GPCR)","Threonine protease",Bro
modomain,"P-type ATPase","Lysine demethylase","ATP-binding cassette","DNA methyltransferase","p300/CBP family","TK protein kinase group","CMGC protein kinase group","GNAT family","Bcl-2 family","Metal
lo protease MAM clan","Aspartic protease AA clan",Chromodomain,"Serine protease PA clan","Lipid-like ligand receptor (family A GPCR)","Threonine protease PBT clan","Calcium ATPase","Jumonji domain-con
taining","Serine protease SC clan","CAMK protein kinase group","ABCB subfamily","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","Metallo protease M10A subfamily","Aspartic prote
ase A1A subfamily","Serine protease S1A subfamily","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase MAPK family","Serine protease S9B subfamily","CAMK protein kinase MAPK
APK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase MAPKAPK subfamily","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 3","
Potassium channels","Cysteine protease","Cytochrome P450 family 3A","Voltage-gated potassium channel","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family","CMGC protein kin
ase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Bromodomain-containing proteins","Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Anti-infective targets","B-cell ly
mphoma 2 (Bcl-2) protein family","Peptidases and proteinases","3.2.1.- Glycosidases","Peptidyl-prolyl cis/trans isomerases",Transthyretin,"Lanosterol biosynthesis pathway","2.7.1.40 Pyruvate kinases",
"2.3.1.-  Acyltransferases","Eicosanoid turnover","G protein-coupled receptors","P-type ATPases","ATP-binding cassette transporter family","2.1.1.- Methyltransferases","Non-enzymatic BRD containing pr
oteins","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.1.48 Histone acetyltransferases (HATs)","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidase
s","PA: Serine (S) Peptidases","Prostaglandin synthases","Cannabinoid receptors","PB: Threonine (T) Peptidases","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","1.14.11.- Histone demethylases","SC: Seri
ne (S) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","ABCB subfamily","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavir
us (CoV) proteins","M10: Matrix metallopeptidase","A1: Pepsin","S1: Chymotrypsin","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","MAPK-Activated Protein
 Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","p38 subfamily","MAPKAPK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Heat shock proteins","
Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP3 family","Potassium channels",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin-specific 
protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Developmental Biology","Neuronal System","Cell Cycle","Immune System",Disease,"Extracellular matrix organization","Metabolism of proteins","
Signal Transduction",Hemostasis,"Metabolism of carbohydrates","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Nervous system development","Transmission across Chemical Synapses",Mi
totic,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Degradation of the extracellular matrix","Base Excision Repair","D
iseases of metabolism","Amyloid fiber formation","Chromosome Maintenance","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet homeostasis","Signaling by Nu
clear Receptors","Peptide hormone metabolism","Abacavir transport and metabolism","Post-translational protein modification","Pentose phosphate pathway","Generic Transcription Pathway","Homology Direct
ed Repair","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Signaling by NOTCH1 in Cancer","SARS-
CoV Infections","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Activation of Matrix Metalloproteinases","Resolution of Abasic Sites (AP sites)","Diseas
es of carbohydrate metabolism","Telomere Maintenance","GPCR downstream signalling","Signaling by FGFR in disease","Metabolism of steroids","Complement cascade","Nonhomologous End-Joining (NHEJ)","Gluc
ose metabolism","Fatty acid metabolism","Regulation of mitotic cell cycle","Sulfur amino acid metabolism","Platelet calcium homeostasis","ESR-mediated signaling","Incretin synthesis",secretion,"and in
activation","Abacavir transmembrane transport",SUMOylation,"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions",
"Activation of NMDA receptors and postsynaptic events","G0 and Early G1","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-2 Infection",Inflammasom
es,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Extension of Telomeres","G alpha (i) signalling events","Signaling by FGFR1 in disease","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Regulation of Complement cascade",Glycolysis,"Arachidonic acid metabolism","APC/C-mediated degradation of cell cycle pr
oteins","Degradation of cysteine and homocysteine","Reduction of cytosolic Ca++ levels","Extra-nuclear estrogen signaling",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","SUMO E3 liga
ses SUMOylate target proteins",Gluconeogenesis,"TP53 Regulates Transcription of Cell Death Genes","HDR through Single Strand Annealing (SSA)","Sema4D in semaphorin signaling","Post NMDA receptor activ
ation events","MyD88 cascade initiated on plasma membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-2 Genome Replication and Transcription","The NLRP1 inflammasome","PCNA-De
pendent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Telomere Extension By Telomerase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Visual 
phototransduction","FGFR1 mutant receptor activation","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Sulfide oxidation to sulfate","SUMOylation of DNA methylation proteins","TP53 Regulates Transcription of Genes Involved
 in Cytochrome C Release","Sema4D mediated inhibition of cell attachment and migration","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex
","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Acetylation","Homologous DNA Pairing and Strand Exchange","The canonical retinoid cycle in rods (twilight vision)","Signal
ing by cytosolic FGFR1 fusion mutants","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI5P Regulates TP53 Acetyla
tion","Presynaptic phase of homologous DNA pairing and strand exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear
 events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Mitotic G2-G2/M phases","G2/M Transition","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Muscle contraction","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid
 catabolism","Phase 3 - rapid repolarisation","Diseases of glycosylation","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Diseases associated with glycosylation precurso
r biosynthesis","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Defective GALK1 can cause Galactosemia II (GALCT2)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","ERK/MA
PK targets","ERKs are inactivated"}

> <broad_targets>
{ELANE,EP300,FASN,KAT2B,MMP14,MMP2}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"(-)-Epigallocatechin gallate","()Epigallocatechin gallate",EGCG,"Epigallocatechin gallate",989-51-5,989515,"Epigallocatechin 3-gallate","Epigallocatechin 3gallate",Epigallocatechin-3-gallate,Epigall
ocatechin3gallate,"Tea catechin",(-)-Epigallocatechin-3-o-gallate,()Epigallocatechin3ogallate,Epigallocatechin-3-monogallate,Epigallocatechin3monogallate,Teavigo,"(-)-Epigallocatechol galla","()Epigal
locatechol galla",T3807,T2988,S2250,SAM001247031,210239,"(-)-Gallocatechin gallate","(-)-Epigallocatechin Gallate","epigallocatechin-3-monogallate
((-)-Epigallocatechin Gallate)",CPD000449288,EPIGALLOCATECHIN-3-MONOGALLATE}

> <pdid>
PD002148

> <targets>
{"DNA Methyltransferase",HER2,Telomerase,EGFR,"Fatty Acid Synthase",Autophagy,"Endogenous Metabolite",Ferroptosis,HIV,"Mitochondrial Metabolism","Reactive Oxygen Species"}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{65064}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -14.2975    3.7341    0.0000 Cl  0  0
  -11.6994    3.7341    0.0000 C   0  0
  -11.6995    5.2341    0.0000 Cl  0  0
  -10.4004    2.9842    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
M  END
> <name>
CCI_2022

> <id>
30783

> <plate>
HYCPK24644

> <well>
D7

> <supplier_cmpd_name>
SR18662

> <ctcr_id>
15648

> <supplier_cmpd_id>
HY-136530

> <smiles>
CS(=O)(=O)N1CCN(CC1)C(=O)CNC(=O)\C=C\c2ccc(Cl)c(Cl)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136530,SR18662,SR18662}

> <pdid>
PD132030

> <targets>
{KLF}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
   -3.5983   -8.6408    0.0000 N   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -5.3894   -6.7591    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 25  2  0
 25 26  1  0
 26 10  2  0
 26 13  1  0
M  END
> <name>
CCI_2022

> <id>
30784

> <plate>
HYCPK24639

> <well>
G21

> <supplier_cmpd_name>
RET V804M-IN-1

> <ctcr_id>
15008

> <supplier_cmpd_id>
HY-136534

> <smiles>
NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136534,"RET V804M-IN-1","RET V804M-IN-1"}

> <pdid>
PD157662

> <targets>
{RET}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 F   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
M  END
> <name>
CCI_2022

> <id>
30785

> <plate>
HYCPK24640

> <well>
H17

> <supplier_cmpd_name>
LQZ-7I

> <ctcr_id>
15181

> <supplier_cmpd_id>
HY-136538

> <smiles>
Fc1ccc(Nc2nc3ccccc3nc2Nc4ccc(F)cc4)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136538,LQZ-7I,LQZ-7I}

> <pdid>
PD095028

> <targets>
{Survivin}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    4.0613   -7.0156    0.0000 C   0  0
    4.8090   -5.7153    0.0000 N   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7600   -9.1707    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
    0.9300  -12.1988    0.0000 C   0  0
    2.3962  -11.8821    0.0000 C   0  0
    2.5481  -10.3898    0.0000 C   0  0
    1.1765   -9.7848    0.0000 C   0  0
    0.7083   -8.3597    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0575   -4.4128    0.0000 O   0  0
    7.0629   -7.0113    0.0000 C   0  0
    8.5630   -7.0113    0.0000 C   0  0
    9.3130   -8.3103    0.0000 C   0  0
    8.5631   -9.6094    0.0000 C   0  0
    7.0631   -9.6095    0.0000 C   0  0
    6.3130   -8.3105    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
  2 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
30786

> <plate>
HYCPK24637

> <well>
F22

> <supplier_cmpd_name>
GSK717

> <ctcr_id>
14676

> <supplier_cmpd_id>
HY-136555

> <smiles>
CN(CCc1nc2ccccc2n1CC(=O)Nc3ccc4CCCc4c3)C(=O)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136555,GSK717,GSK717}

> <pdid>
PD157667

> <targets>
{NOD-like Receptor (NLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8813    1.4408    0.0000 C   0  0
   -4.9619    2.4739    0.0000 C   0  0
   -6.4015    2.0523    0.0000 C   0  0
   -6.7561    0.5949    0.0000 O   0  0
   -5.6713   -0.4410    0.0000 C   0  0
   -4.2318   -0.0195    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0  2  0  0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7511    0.0000 C   0  0
   -2.6056  -10.5019    0.0000 F   0  0
   -0.0078  -10.5008    0.0000 F   0  0
   -1.3064  -11.2511    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 15  1  0
 15  5  1  0
 15 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
30787

> <plate>
HYCPK24634

> <well>
B7

> <supplier_cmpd_name>
DSR-141562

> <ctcr_id>
14073

> <supplier_cmpd_id>
HY-136569

> <smiles>
CN1C(=O)c2cnc(C3CCOCC3)n2N=C1OC[C@@H]4CC[C@H](CC4)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136569,DSR-141562,DSR-141562}

> <pdid>
PD157671

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 O   0  0
   14.2992    0.7496    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
30788

> <plate>
HYCPK24644

> <well>
K5

> <supplier_cmpd_name>
5-Hydroxydecanoate (sodium)

> <ctcr_id>
15706

> <supplier_cmpd_id>
HY-136615

> <smiles>
CCCCCC(O)CCCC(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136615,"5-Hydroxydecanoate (sodium)","5-Hydroxydecanoate (sodium)"}

> <pdid>

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -6.5016    5.2322    0.0000 O   0  0
   -6.4943    3.7314    0.0000 C   0  0
   -7.7881    2.9723    0.0000 C   0  0
   -7.7777    1.4724    0.0000 C   0  0
   -6.4735    0.7314    0.0000 C   0  0
   -5.1797    1.4904    0.0000 C   0  0
   -5.1900    2.9903    0.0000 C   0  0
   -6.4631   -0.7694    0.0000 C   0  0
   -6.4527   -2.2694    0.0000 N   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  3  0
 16 26  2  0
 26 12  1  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
30789

> <plate>
HYCPK24645

> <well>
I14

> <supplier_cmpd_name>
SC-43

> <ctcr_id>
15814

> <supplier_cmpd_id>
HY-136657

> <smiles>
FC(F)(F)c1cc(NC(=O)Nc2cccc(Oc3ccc(cc3)C#N)c2)ccc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136657,SC-43,SC-43}

> <pdid>
PD121269

> <targets>
{Apoptosis,Phosphatase,STAT}

> <classes>
{Apoptosis,JAK/STAT Signaling,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  1  0            999 V2000
    3.7135    2.7394    0.0000 Cl  0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0  1  0  0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.8444    3.9150    0.0000 C   0  0
   -4.3388    3.8701    0.0000 C   0  0
   -5.1267    5.1465    0.0000 C   0  0
   -4.4152    6.4671    0.0000 C   0  0
   -2.9158    6.5112    0.0000 C   0  0
   -2.1280    5.2348    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9  2  1  0
  6 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
30790

> <plate>
HYCPK24636

> <well>
M18

> <supplier_cmpd_name>
Levamisole (hydrochloride)

> <ctcr_id>
16023

> <supplier_cmpd_id>
HY-13666

> <smiles>
Cl.C1CN2C[C@@H](N=C2S1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(-)-Tetramisole hydrochloride",HY-13666,"Levamisole (hydrochloride)","Levamisole (hydrochloride)"}

> <pdid>
PD009109

> <targets>
{HSV,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.5205    6.1100    0.0000 S   0  0
    2.0570    7.5366    0.0000 C   0  0
    0.5570    7.5366    0.0000 C   0  0
   -0.3247    8.7502    0.0000 Br  0  0
    0.0934    6.1100    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12  7  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
30791

> <plate>
HYCPK24642

> <well>
O7

> <supplier_cmpd_name>
Lomeguatrib

> <ctcr_id>
5127

> <supplier_cmpd_id>
HY-13668

> <smiles>
Nc1nc(OCc2scc(Br)c2)c3[nH]cnc3n1

> <pd_targets>
{MGMT}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Damage Reversal","MGMT-mediated DNA damage reversal"}

> <broad_targets>
{MGMT}

> <broad_moa>
{"O6-alkylguanine-DNA alkyltransferase inhibitor"}

> <synonyms>
{ATRIN,Lomeguatrib,192441-08-0,192441080,PaTrin-2,PaTrin2,"PaTrin 2",Lomeguaritrib,6-((4-bromothiophen-2-yl)methoxy)-7H-purin-2-amine,6((4bromothiophen2yl)methoxy)7Hpurin2amine,UNII-S79265T71M,UNIIS79
265T71M,CHEMBL339133,2-Amino-6-((4-bromo-2-thienyl)methoxy)-9H-purine,2Amino6((4bromo2thienyl)methoxy)9Hpurine,"1H-Purin-2-amine, 6-((4-bromo-2-thienyl)methoxy)-","1HPurin2amine, 6((4bromo2thienyl)met
hoxy)",6-((4-b,6((4b,T2495,4359,S8056}

> <pdid>
PD003478

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{3025944}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1959   -3.0115    0.0000 N   0  0
    6.4926   -3.7656    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
30792

> <plate>
HYCPK24638

> <well>
B11

> <supplier_cmpd_name>
Lomustine

> <ctcr_id>
1274

> <supplier_cmpd_id>
HY-13669

> <smiles>
ClCCN(N=O)C(=O)NC1CCCCC1

> <pd_targets>
{STMN4}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS005766022,Tox21_112470_1,Tox211124701,Tox21-112470-1,"Tox21 112470 1",lomustine,13010-47-4,13010474,1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea,1(2Chloroethyl)3cyclohexyl1nitrosourea,Belustine,C
CNU,CeeNU,Cecenu,CINU,Chloroethylcyclohexylnitrosourea,"Urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso-","Urea, N(2chloroethyl)N'cyclohexylNnitroso",Lomustina,Lomustinum,Lomustinu,T1601,79037,"NSC 79
037",Lomustine}

> <pdid>
PD001312

> <targets>
{Apoptosis,Autophagy,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3950}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.3208  -14.6486    0.0000 O   0  0
    2.0021  -13.1829    0.0000 C   0  0
    0.5725  -12.7262    0.0000 O   0  0
   -0.5379  -13.7347    0.0000 C   0  0
    3.1131  -12.1738    0.0000 C   0  0
    4.5426  -12.6282    0.0000 C   0  0
    5.6509  -11.6174    0.0000 C   0  0
    5.3296  -10.1522    0.0000 C   0  0
    6.4380   -9.1414    0.0000 O   0  0
    3.9001   -9.6977    0.0000 C   0  0
    3.5757   -8.2324    0.0000 N   0  0
    2.1448   -7.7797    0.0000 C   0  0
    1.8204   -6.3144    0.0000 C   0  0
    0.3895   -5.8617    0.0000 O   0  0
    0.0651   -4.3964    0.0000 C   0  0
   -1.3644   -3.9419    0.0000 C   0  0
   -1.6856   -2.4767    0.0000 C   0  0
   -0.5773   -1.4659    0.0000 C   0  0
   -1.3807   -0.1983    0.0000 C   0  0
   -1.9960   -1.8861    0.0000 C   0  0
    0.0327   -0.3280    0.0000 C   0  0
    1.2124    0.4527    0.0000 C   0  0
    0.7083   -1.0580    0.0000 C   0  0
   -0.7725   -1.0114    0.0000 C   0  0
   -1.2994    0.4363    0.0000 C   0  0
   -0.7655    1.9188    0.0000 C   0  0
    0.7215    1.8550    0.0000 C   0  0
   -1.8323    1.0426    0.0000 C   0  0
    0.8522   -1.9204    0.0000 C   0  0
    1.1734   -3.3856    0.0000 C   0  0
    1.0383   -8.7924    0.0000 O   0  0
    2.7918  -10.7086    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 28 19  1  0
 18 29  1  0
 29 30  2  3
 30 15  1  0
 12 31  2  0
 10 32  2  3
 32  5  1  0
M  END
> <name>
CCI_2022

> <id>
30793

> <plate>
HYCPK24645

> <well>
D19

> <supplier_cmpd_name>
LW6

> <ctcr_id>
11788

> <supplier_cmpd_id>
HY-13671

> <smiles>
O=C(OC)C1=CC=C(O)C(NC(COC2=CC=C(C3(C4)CC5CC4CC(C5)C3)C=C2)=O)=C1

> <pd_targets>
{HIF1A,MDH2,MDH1,EPAS1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cellular responses to stress","Metabolism of carbohydrates","Cellular response to hypoxia","Glucose metabolism","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha",Gluconeogenesis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{934593-90-5,934593905,LW6,CAY10585,"LW 6","HIF-1alpha inhibitor;LW8","HIF1alpha inhibitor;LW8",CHEMBL427092,"methyl 3-((2-(4-(1-adamantyl)phenoxy)acetyl)amino)-4-hydroxybenzoate","methyl 3((2(4(1adam
antyl)phenoxy)acetyl)amino)4hydroxybenzoate",C26H29NO5,"methyl 3-(2-(4-(adamantan-1-yl)phenoxy)acetamido)-4-hydroxybenzoate","methyl 3(2(4(adamantan1yl)phenoxy)acetamido)4hydroxybenzoate",OTAVA-BB,OTA
VABB,SCHEMBL2721636,HIF,T3494}

> <pdid>
PD015775

> <targets>
{HIF-1,Apoptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16124726}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    7.7952   -3.0210    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 15  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  1
 20 26  1  6
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
30794

> <plate>
HYCPK24645

> <well>
M17

> <supplier_cmpd_name>
LY2334737

> <ctcr_id>
13423

> <supplier_cmpd_id>
HY-13672

> <smiles>
C(=O)(C(CCC)CCC)Nc1nc(=O)n(cc1)[C@@H]1O[C@@H]([C@H](C1(F)F)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antitumor agent","ribonucleotide reductase inhibitor"}

> <synonyms>
{LY2334737,LY-2334737,892128-60-8,892128608,UNII-YLR364XYSA,UNIIYLR364XYSA,YLR364XYSA,SCHEMBL595762,CHEMBL577711,"Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-","Cytidine, 2'deoxy2',2'di
fluoroN(1oxo2propylpentyl)",ZINC35996916,CS-1815,CS1815,DB12906,NCGC00378563-01,NCGC0037856301,NCGC00378563-02,NCGC0037856302,HY-13672,HY13672,"LY 2334737;LY-2334737","LY 2334737;LY2334737",Q2,T4061}

> <pdid>
PD058374

> <targets>
{Others,Enterovirus,Nucleoside Antimetabolite/Analog}

> <classes>
{Others,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11646777}

$$$$
CCI_2022
  SciTegic11012413012D

 95 99  0  0  1  0            999 V2000
   -7.2473  -13.3378    0.0000 C   0  0
   -8.7153  -13.0296    0.0000 C   0  0
   -9.0264  -12.0792    0.0000 C   0  0
   -9.7174  -14.1468    0.0000 C   0  0
  -11.1862  -13.8384    0.0000 C   0  0  1  0  0  0
  -12.1896  -14.9545    0.0000 C   0  0
  -13.6570  -14.6433    0.0000 O   0  0
  -11.7257  -16.3818    0.0000 N   0  0
  -12.7291  -17.4979    0.0000 C   0  0  1  0  0  0
  -14.1966  -17.1835    0.0000 C   0  0
  -14.6590  -15.7557    0.0000 C   0  0
  -16.1265  -15.4413    0.0000 C   0  0
  -16.5889  -14.0135    0.0000 N   0  0
  -18.0564  -13.6991    0.0000 C   0  0
  -18.5186  -12.2721    0.0000 N   0  0
  -19.0616  -14.8125    0.0000 N   0  0
  -12.2651  -18.9253    0.0000 C   0  0
  -10.7977  -19.2365    0.0000 O   0  0
  -13.2685  -20.0414    0.0000 N   0  0
  -14.7454  -19.8664    0.0000 C   0  0
  -15.3573  -21.2360    0.0000 C   0  0
  -14.2439  -22.2411    0.0000 C   0  0
  -12.9439  -21.4927    0.0000 C   0  0  1  0  0  0
  -11.5701  -22.0905    0.0000 C   0  0
  -10.3643  -21.1982    0.0000 O   0  0
  -11.3997  -23.5816    0.0000 N   0  0
  -10.0235  -24.1805    0.0000 N   0  0
   -9.8531  -25.6716    0.0000 C   0  0
   -8.4777  -26.2702    0.0000 O   0  0
  -11.0589  -26.5639    0.0000 N   0  0
  -11.6502  -12.4111    0.0000 N   0  0
  -10.6468  -11.2950    0.0000 C   0  0
   -9.6686  -11.5025    0.0000 O   0  0
  -11.1108   -9.8677    0.0000 C   0  0  1  0  0  0
  -12.5783   -9.5533    0.0000 C   0  0
  -13.0407   -8.1255    0.0000 O   0  0
  -14.5083   -7.8111    0.0000 C   0  0
  -14.9704   -6.3841    0.0000 C   0  0
  -15.9751   -7.4976    0.0000 C   0  0
  -15.5134   -8.9245    0.0000 C   0  0
  -10.1074   -8.7516    0.0000 N   0  0
  -10.5714   -7.3243    0.0000 C   0  0
  -12.0387   -7.0131    0.0000 O   0  0
   -9.5680   -6.2082    0.0000 C   0  0  2  0  0  0
   -8.0992   -6.5166    0.0000 C   0  0
   -7.0970   -5.3994    0.0000 C   0  0
   -7.5602   -3.9726    0.0000 C   0  0
   -6.5564   -2.8581    0.0000 C   0  0
   -5.0892   -3.1702    0.0000 C   0  0
   -4.6259   -4.5968    0.0000 C   0  0
   -5.6298   -5.7114    0.0000 C   0  0
   -4.0853   -2.0556    0.0000 O   0  0
  -10.0320   -4.7809    0.0000 N   0  0
   -9.0286   -3.6648    0.0000 C   0  0
   -8.0503   -3.8723    0.0000 O   0  0
   -9.4925   -2.2375    0.0000 C   0  0  2  0  0  0
  -10.9601   -1.9231    0.0000 C   0  0
  -11.4222   -0.4961    0.0000 O   0  0
   -8.4892   -1.1214    0.0000 N   0  0
   -8.9531    0.3059    0.0000 C   0  0
  -10.4205    0.6171    0.0000 O   0  0
   -7.9497    1.4220    0.0000 C   0  0  2  0  0  0
   -6.4809    1.1137    0.0000 C   0  0
   -5.4805    2.2289    0.0000 C   0  0
   -5.7978    3.6950    0.0000 C   0  0
   -4.5016    4.4499    0.0000 N   0  0
   -3.3839    3.4507    0.0000 C   0  0
   -1.8927    3.6131    0.0000 C   0  0
   -1.0065    2.4029    0.0000 C   0  0
   -1.6115    1.0303    0.0000 C   0  0
   -3.1027    0.8679    0.0000 C   0  0
   -3.9889    2.0781    0.0000 C   0  0
   -8.4137    2.8493    0.0000 N   0  0
   -7.4103    3.9654    0.0000 C   0  0
   -6.4321    3.7579    0.0000 O   0  0
   -7.8743    5.3927    0.0000 C   0  0  2  0  0  0
   -9.3418    5.7071    0.0000 C   0  0
   -9.8042    7.1349    0.0000 C   0  0
  -11.2227    7.5820    0.0000 C   0  0
  -11.2182    9.0820    0.0000 N   0  0
   -9.7902    9.5412    0.0000 C   0  0
   -8.9122    8.3250    0.0000 N   0  0
   -6.8709    6.5088    0.0000 N   0  0
   -7.3349    7.9361    0.0000 C   0  0
   -8.3131    8.1436    0.0000 O   0  0
   -6.3315    9.0522    0.0000 C   0  0  2  0  0  0
   -6.6561   10.5036    0.0000 C   0  0
   -5.3561   11.2520    0.0000 C   0  0
   -4.2427   10.2468    0.0000 C   0  0
   -2.7750   10.5568    0.0000 O   0  0
   -4.8545    8.8773    0.0000 N   0  0
   13.0680   -7.2820    0.0000 C   0  0
   13.0680   -8.7820    0.0000 C   0  0
   11.7687   -9.5316    0.0000 O   0  0
   14.3672   -9.5316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  1  6
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 34 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 44 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  6
 57 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  1
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 64  1  0
 72 67  1  0
 62 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  6
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 78  1  0
 76 83  1  0
 83 84  1  0
 84 85  2  0
 86 84  1  6
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
 91 86  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
M  END
> <name>
CCI_2022

> <id>
30795

> <plate>
HYCPK24639

> <well>
J5

> <supplier_cmpd_name>
Goserelin (acetate)

> <ctcr_id>
11268

> <supplier_cmpd_id>
HY-13673A

> <smiles>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC
C(=O)N1.CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Goserelin acetate",145781-92-6,145781926,"Goserelin (acetate)",UNII-6YUU2PV0U8,UNII6YUU2PV0U8,6YUU2PV0U8,"145781-92-6 (acetate)","145781926 (acetate)",Fertilan,DSSTox_CID_26736,DSSToxCID26736,DSSTox
-CID-26736,"DSSTox CID 26736",DSSTox_RID_81865,DSSToxRID81865,DSSTox-RID-81865,"DSSTox RID 81865",DSSTox_GSID_46736,DSSToxGSID46736,DSSTox-GSID-46736,"DSSTox GSID 46736",CAS-145781-92-6,CAS145781926,M
FCD01747329,Novgos,"Zoladex LA","Zoladex (TN)",Gose,T4102}

> <pdid>

> <targets>
{GNRHR,Apoptosis,GnRH Receptor}

> <classes>
{GPCR/G Protein,Apoptosis}

> <pubchem_cids>
{16052011}

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
M  END
> <name>
CCI_2022

> <id>
30796

> <plate>
HYCPK24645

> <well>
M19

> <supplier_cmpd_name>
6-Mercaptopurine

> <ctcr_id>
10931

> <supplier_cmpd_id>
HY-13677

> <smiles>
S=c1nc[nH]c2c1[nH]cn2

> <pd_targets>
{PUNA,ALD,HBB,TGR,KDM4E,TDP1,ALDH1A1,HPGD,TP53,AMPC,FFP,PTGS1,HPRT1,PPAT,IMPDH1,IMPDH2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Epigenetic regulator","Transcription factor",Transferase,Eraser,Hydrolase,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","1.14.11.- Histone demethylases","Prostaglandin synthases",Cyclooxygenase,"PB: Threonine (T) Peptidases","C44:
 Phosphoribosyl pyrophosphate amidotransferase"}

> <pathway_reactome>
{"Immune System","DNA Repair",Metabolism,"Cell Cycle","Innate Immune System","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Metabolism of nuc
leotides","Neutrophil degranulation","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoi
nts","Fatty acid metabolism","Nucleotide salvage","Nucleobase biosynthesis","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Arachidonic acid metaboli
sm","Purine salvage","Purine ribonucleoside monophosphate biosynthesis","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Synthesis of Prostaglandins (PG) and Thromboxanes (
TX)","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{HPRT1,IMPDH1,IMPDH2,PPAT}

> <broad_moa>
{immunosuppressant,"protein synthesis inhibitor","purine antagonist"}

> <synonyms>
{6-Mercaptopurine,6Mercaptopurine,mercaptopurine,50-44-2,50442,Purinethol,Mercapurin,6-Thiopurine,6Thiopurine,Leukerin,Leupurin,Mercaleukin,7H-purine-6-thiol,7Hpurine6thiol,6-Thioxopurine,6Thioxopurin
e,Puri-Nethol,PuriNethol,Ismipur,Mern,6-Thiohypoxanthine,6Thiohypoxanthine,6-Mercaptopurin,6Mercaptopurin,6-Purinethiol,6Purinethiol,Purimethol,Purinethiol,6-MP,6MP,T0010,T2201,Mercaptopurine,"6-Merca
ptopurine monohydrate"}

> <pdid>
PD001869

> <targets>
{IMPDH,HPRT,Autophagy,Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Metabolism,Others,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{667490}

$$$$
CCI_2022
  SciTegic11012413012D

 29 28  0  0  1  0            999 V2000
   10.7562    0.1370    0.0000 O   0  0
    8.2562    0.1370    0.0000 O   0  0
    5.7562    0.1370    0.0000 O   0  0
    1.4157   -5.0351    0.0000 C   0  0
    1.8059   -3.5867    0.0000 C   0  0  1  0  0  0
    3.2554   -3.2009    0.0000 O   0  0
    0.7500   -2.5287    0.0000 C   0  0  2  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -2.9472    2.3279    0.0000 O   0  0
   -3.7540   -0.1415    0.0000 O   0  0
   -0.0031    2.7742    0.0000 S   0  0
   -1.3040    3.5228    0.0000 C   0  0  2  0  0  0
   -1.4470    5.0031    0.0000 C   0  0
   -2.9153    5.3098    0.0000 N   0  0
   -3.6608    4.0082    0.0000 C   0  0  1  0  0  0
   -2.6532    2.8970    0.0000 C   0  0
   -5.1499    3.8433    0.0000 C   0  0
   -6.0380    5.0521    0.0000 O   0  0
   -5.7536    2.4692    0.0000 N   0  0
   -7.2445    2.3041    0.0000 C   0  0
   -4.8655    1.2603    0.0000 C   0  0
  5  4  1  6
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  3
 12 13  1  0
  8 13  1  6
 13 14  1  0
  7 14  1  1
 14 15  2  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <name>
CCI_2022

> <id>
30797

> <plate>
HYCPK24636

> <well>
A8

> <supplier_cmpd_name>
Meropenem (trihydrate)

> <ctcr_id>
16004

> <supplier_cmpd_id>
HY-13678A

> <smiles>
O.O.O.C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SM 7338 trihydrate",HY-13678A,"Meropenem (trihydrate)","Meropenem (trihydrate)"}

> <pdid>
PD001697

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    1.6391   -7.2459    0.0000 C   0  0
    1.1939   -5.8135    0.0000 C   0  0
    0.7485   -4.3803    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6873   -2.7330    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -6.4916    3.7597    0.0000 N   0  0
   -6.4870    5.2597    0.0000 C   0  0
   -7.7931    3.0140    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  2  3
 19  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  8  1  0
 22 23  1  6
 20 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
30798

> <plate>
HYCPK24637

> <well>
H4

> <supplier_cmpd_name>
Mifepristone

> <ctcr_id>
2079

> <supplier_cmpd_id>
HY-13683

> <smiles>
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C

> <pd_targets>
{NR3C1,PGR,AR,NR3C2,ABCB1A,ESR1,FTL,BLM,GMNN,LMNA,MAPK1,RORC,NPSR1,CYP3A4,CYP2C8,HTT,NFO,MAPK14,PMP22,ESR2,ALOX15,CYP2C9,NR1I2,MTOR,ADRA2B,ABCB11,OPRM1,OPRK1,FYN,SIGMAR1}

> <pathway_gtopdb>
{"Transcription factor",Transporter,"Other nuclear protein","Unclassified protein",Enzyme,"Membrane receptor","Nuclear receptor","Primary active transporter",Kinase,Protease,"Family A G protein-couple
d receptor","Cytochrome P450",Hydrolase,Oxidoreductase,"Nuclear hormone receptor subfamily 3","ATP-binding cassette","Protein Kinase","Nuclear hormone receptor subfamily 1","Cysteine protease","Peptid
e receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Nuclear hor
mone receptor subfamily 3 group A","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Atypical protein kinase group","Monoamine receptor","TK protein kinase group","Nuclear hormone receptor subfamily 3 g
roup C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormon
e receptor subfamily 3 group A member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Neuropeptide receptor","Cytochrome P4
50 3A4","Cytochrome P450 2C8","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family
","Adrenergic receptor","Opioid receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein
 kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Nuclear hormone receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Ei
cosanoid turnover","Catalytic receptors","Sigma receptors","Steroid hormone receptors","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Neuropeptid
e S receptor","CYP3 family","CYP2 family: drug metabolising subset",Lipoxygenases,"1I. Vitamin D receptor-like receptors",Atypical,Adrenoceptors,"Opioid receptors","Receptor kinases","3C. 3-Ketosteroi
d receptors","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TK: Tyrosine kinase","ERK subfamily","p38 subfa
mily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Vesicle-mediated transport","DNA Repair","Cell Cycle","Immune System",Disease,Metabolism,"Developmental Biology","Signal Transduction","RNA
 Polymerase II Transcription","Post-translational protein modification","Membrane Trafficking","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","Infectious disease","Metabolism of lipid
s","Biological oxidations","Nervous system development","Intracellular signaling by second messengers","Signaling by GPCR","Generic Transcription Pathway",SUMOylation,"trans-Golgi Network Vesicle Budd
ing","Homology Directed Repair","Mitotic G1 phase and G1/S transition","M Phase","Toll-like Receptor Cascades","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Phase
 I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","PIP3 activates AKT signaling","GPCR ligand binding","Metabolism of steroids","GPCR downstream sig
nalling","HIV Infection","SARS-CoV Infections","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX1","Go
lgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade
","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2
","Negative regulation of the PI3K/AKT network","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","G a
lpha (i) signalling events","Host Interactions of HIV factors","Potential therapeutics for SARS","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intrac
ellular receptors","RUNX2 regulates bone development","RUNX1 regulates estrogen receptor mediated transcription","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex
","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesi
s of maresins",Xenobiotics,"Regulation of MECP2 expression and activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Amine ligand-bind
ing receptors","Synthesis of bile acids and bile salts","Opioid Signalling","MECP2 regulates neuronal receptors and channels","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX2 reg
ulates osteoblast differentiation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Bi
osynthesis of maresin-like SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation",Adrenoceptors,"Synthesis of bile acids and
 bile salts via 7alpha-hydroxycholesterol","G-protein activation","Nef and signal transduction","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) R
eformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{AR,NR1I2,NR3C1,PGR}

> <broad_moa>
{"glucocorticoid receptor antagonist","progesterone receptor antagonist"}

> <synonyms>
{C29H35NO2,SCHEMBL13840946,VKHAHZOOUSRJNA-YYTJNDDGSA-,VKHAHZOOUSRJNAYYTJNDDGSA,Pharmakon1600-01505615,Pharmakon160001505615,NSC759862,AKOS015960588,AC-6214,AC6214,CCG-213496,CCG213496,NSC-759862,AS-12
458,AS12458,M1732,AB01563324_01,AB0156332401,AB01563324-01,"AB01563324 01",SR-05000001761,SR05000001761,SR-05000001761-1,SR050000017611,T1102,1505615,Mifepristone,MIFEPRISTONE}

> <pdid>
PD000351

> <targets>
{}

> <classes>
{"progesterone antagonist","abortion inducer"}

> <pubchem_cids>
{18649237}

$$$$
CCI_2022
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 P   0  0
   22.0998    2.2500    0.0000 O   0  5
   20.8009    1.5002    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 N   0  3
   28.5991    0.0004    0.0000 C   0  0
   27.2998    2.2500    0.0000 C   0  0
   28.5987    1.5002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  CHG  2  19  -1  24   1
M  END
> <name>
CCI_2022

> <id>
30799

> <plate>
HYCPK24643

> <well>
N6

> <supplier_cmpd_name>
Miltefosine

> <ctcr_id>
4275

> <supplier_cmpd_id>
HY-13685

> <smiles>
CCCCCCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C

> <pd_targets>
{FTL,LMNA,HEXB,CDC25A,AKT1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,Hydrolase,Phosphatase,Protease,Kinase,"Protein Phosphatase","Cysteine protease","Protein Kinase","Serine/threonine/tyrosine protein phosphatase",
"Cysteine protease CA clan","AGC protein kinase group","Cysteine protease C1A family","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Vesicle-mediated transport","Cell Cycle",Disease,"Gene expression (Transcription)","Membrane Trafficking",Mitotic,"Diseases of metabolism","Cell Cycle Checkpoints","RNA Polymerase II Transcription",
"trans-Golgi Network Vesicle Budding","M Phase","Diseases of glycosylation","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and A
naphase","Diseases associated with glycosaminoglycan metabolism","p53-Independent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Mitotic Anaphase","Defective HEXB causes GM2G2","p53
-Independent DNA Damage Response","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","Regulation of TP53 Expression and Degradat
ion","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline, inner salt",Miltefosine,58066-85-6,58066856,Hexadecylphosphocholine,Miltex,Impavido,Hexadecylphosphorylcholine,HDPC,n-Hexadecylphosphorylcholine,nHexadecylphosphorylcholine,Miltefosinum,Mil
tefosina,"hexadecyl 2-(trimethylammonio)ethyl phosphate","hexadecyl 2(trimethylammonio)ethyl phosphate",1-Hexadecylphosphorylch,1Hexadecylphosphorylch,T0033,NSC605583,1505329,"NSC 605583",MILTEFOSINE,
"Miltefosin C"}

> <pdid>
PD000933

> <targets>
{Akt,HIV}

> <classes>
{antineoplastic,Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
{3599}

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    1.3005   -0.7492    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 N   0  0
    3.8787    3.7539    0.0000 C   0  0
    3.8682    5.2539    0.0000 C   0  0
    2.5640    5.9949    0.0000 C   0  0
    1.2702    5.2360    0.0000 C   0  0
    1.2806    3.7360    0.0000 C   0  0
    2.5847    2.9950    0.0000 C   0  0
   -0.0139    2.9767    0.0000 N   0  0
   -1.3194    3.7155    0.0000 C   0  0
   -2.6120    2.9545    0.0000 C   0  0
   -2.5992    1.4546    0.0000 O   0  0
   -1.2939    0.7156    0.0000 C   0  0
   -0.0013    1.4766    0.0000 C   0  0
    2.5536    7.4956    0.0000 N   0  0
    3.8462    8.2568    0.0000 C   0  0
    3.8335    9.7567    0.0000 C   0  0
    2.5281   10.4957    0.0000 O   0  0
    1.2355    9.7346    0.0000 C   0  0
    1.2482    8.2347    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
    2.6015   -2.9986    0.0000 C   0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0
    1.3089   -5.2523    0.0000 C   0  0
   -0.1155   -5.7199    0.0000 N   0  0
   -1.0006   -4.5088    0.0000 N   0  0
   -0.1224   -3.2928    0.0000 C   0  0
    1.3046   -3.7523    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  7 27  2  0
 27  3  1  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 28  1  0
 36 32  2  0
M  END
> <name>
CCI_2022

> <id>
30800

> <plate>
HYCPK24640

> <well>
M21

> <supplier_cmpd_name>
AZ12672857

> <ctcr_id>
15232

> <supplier_cmpd_id>
HY-136895

> <smiles>
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cccc6[nH]ncc56

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136895,AZ12672857,AZ12672857}

> <pdid>
PD083901

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 Cl  0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
30801

> <plate>
HYCPK24640

> <well>
G17

> <supplier_cmpd_name>
Mitotane

> <ctcr_id>
3465

> <supplier_cmpd_id>
HY-13690

> <smiles>
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl

> <pd_targets>
{BLM,CYP3A4,TSHR,LEF,LMNA,ATM,TDP1,CHRM1,KDM4E,HIF1A,MAPT,ADORA3,HTR2B,HTR6,ADRA2A,SLC6A2,SLC6A3,SLC6A4,CYP11A1,CYP11B1,AR,CYP2C9,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Cytochrome P450","Family A G protein-coupled receptor",Protease
,Kinase,Hydrolase,Eraser,"Electrochemical transporter","Nuclear receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Metallo protease","Protein Kinase","Small molecule receptor (fa
mily A GPCR)","Lysine demethylase","SLC superfamily of solute carriers","Cytochrome P450 family 11","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Glycohormone receptor","Metallo 
protease MAE clan","Atypical protein kinase group","Monoamine receptor","Jumonji domain-containing","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Cytochrome P
450 family 11A","Cytochrome P450 family 11B","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Metallo protease M34 family","Atypical protein kinase PIKK family","Acetylcholine rec
eptor","Adenosine receptor","Serotonin receptor","Adrenergic receptor","Cytochrome P450 11A1","Cytochrome P450 11B1","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 family 2",
"Cytochrome P450 family 2C","Cytochrome P450 2C9","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","SLC superfamily of solute carriers","Nuclear hormone receptors","C
YP3 family","Glycoprotein hormone receptors",Atypical,"Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases","Adenosine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"SLC6 
neurotransmitter transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Steroid hormone receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter sub
family","3C. 3-Ketosteroid receptors","Other PIKK family kinases","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","DNA Double-Strand Break Repair","Metab
olism of lipids","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Signaling by GPCR","Cellular responses to stress","Transmission across Chemical Synapses","Disorders of transmembrane transporte
rs","Biological oxidations","RNA Polymerase II Transcription","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Uptake and actions of bacte
rial toxins","M Phase","G1/S DNA Damage Checkpoints","Nonhomologous End-Joining (NHEJ)","GPCR ligand binding","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmi
ssion","SLC transporter disorders","Neurotransmitter clearance","Phase I - Functionalization of compounds","Generic Transcription Pathway","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage ch
eckpoint","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Defective SLC6A2 cau
ses orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Transc
riptional regulation by RUNX2","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","p53-Depe
ndent G1 DNA Damage Response","Amine ligand-binding receptors","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","Endogenous sterols","RUNX2 regulates bone development","
Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Mus
carinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Serotonin receptors",Adrenoceptors,"RUNX2 regulates osteoblast differentiation","Presynaptic phase 
of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{CYP11A1,CYP11B1,ESR1}

> <broad_moa>
{"antineoplastic agent"}

> <synonyms>
{NCGC00015226-03,NCGC0001522603,NCGC00015226-04,NCGC0001522604,mitotane,53-19-0,53190,Mitotan,Lysodren,"o,p'-DDD","o,p'DDD",Chloditan,Chlodithane,Khlodithan,Chlodithan,"1-(2-Chlorophenyl)-1-(4-chlorop
henyl)-2,2-dichloroethane","1(2Chlorophenyl)1(4chlorophenyl)2,2dichloroethane","2,4'-Ddd","2,4'Ddd",Mitotano,1-Chloro-2-(2,1Chloro2(2,2-dichloro-1-(4-chlorophenyl,2dichloro1(4chlorophenyl,T1199,38721,
NSC38721,330082,Prestw-1444,"NSC 38721
NSC 38721",Mitotane,MITOTANE}

> <pdid>
PD002550

> <targets>
{Apoptosis}

> <classes>
{Adrenal cytotoxic agent,antineoplastic,insecticide,Apoptosis}

> <pubchem_cids>
{4211}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.5551    4.4192    0.0000 C   0  0
   -1.8074    5.7196    0.0000 O   0  0
   -4.0559    4.4171    0.0000 C   0  0
   -4.8090    5.7152    0.0000 C   0  0
   -6.3098    5.7131    0.0000 C   0  0
   -7.0625    7.0105    0.0000 O   0  0
   -7.0575    4.4127    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
30802

> <plate>
HYCPK24637

> <well>
H6

> <supplier_cmpd_name>
MSA-2

> <ctcr_id>
14701

> <supplier_cmpd_id>
HY-136927

> <smiles>
COc1cc2cc(sc2cc1OC)C(=O)CCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136927,MSA-2,MSA-2}

> <pdid>
PD130724

> <targets>
{STING}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 O   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 O   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.0599   -6.1103    0.0000 F   0  0
   -7.5957   -3.5683    0.0000 F   0  0
   -8.0615   -4.9939    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22 30  1  0
 30 13  1  0
 30 31  2  0
 31 10  1  0
M  END
> <name>
CCI_2022

> <id>
30803

> <plate>
HYCPK24642

> <well>
O3

> <supplier_cmpd_name>
NEO2734

> <ctcr_id>
15490

> <supplier_cmpd_id>
HY-136938

> <smiles>
CN1C=C(C=C(C)C1=O)c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EP31670,HY-136938,NEO2734,NEO2734}

> <pdid>
PD134062

> <targets>
{Epigenetic Reader Domain,Histone Acetyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3927   -6.0004    0.0000 C   0  0
   11.6918   -5.2504    0.0000 N   0  0
   12.9909   -6.0004    0.0000 C   0  0
   12.9909   -7.5004    0.0000 C   0  0
   11.6918   -8.2504    0.0000 C   0  0
   10.3928   -7.5004    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 22  2  0
 22  9  1  0
M  END
> <name>
CCI_2022

> <id>
30804

> <plate>
HYCPK24637

> <well>
H8

> <supplier_cmpd_name>
MSX-122

> <ctcr_id>
13503

> <supplier_cmpd_id>
HY-13696

> <smiles>
C(Nc1ncccn1)c3ccc(CNc2ncccn2)cc3

> <pd_targets>
{CXCR4}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Chemokine receptor","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","HIV Infection","HIV Life Cycle","Early Phase of HIV Life Cycle","Binding and entry of HIV virion"}

> <broad_targets>
{CXCR4}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{SX12,MSX-122,MSX122,897657-95-3,897657953,"MSX 122",UNII-69D634Q702,UNII69D634Q702,"N,N'-(1,4-phenylenebis(methylene))bis(pyrimidin-2-amine)","N,N'(1,4phenylenebis(methylene))bis(pyrimidin2amine)",N-
((4-((pyrimidin-2-ylamino)methyl)phenyl)methyl)pyrimidin-2-amine,N((4((pyrimidin2ylamino)methyl)phenyl)methyl)pyrimidin2amine,69D634Q702,CHEMBL3545330,SCHEMBL10054965,EX-A784,EXA784,BDBM194510,WZ-40,W
Z40,BC,T3992}

> <pdid>
PD052666

> <targets>
{CXCR4,CXCL12,CXCR}

> <classes>
{Autophagy,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{11687907}

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    5.0987    3.3822    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 Cl  0  0
   -2.5917    6.0086    0.0000 N   0  0
   -2.5912    7.5086    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  2  0
 19  3  1  0
M  END
> <name>
CCI_2022

> <id>
30805

> <plate>
HYCPK24638

> <well>
D5

> <supplier_cmpd_name>
Nimustine (hydrochloride)

> <ctcr_id>
16052

> <supplier_cmpd_id>
HY-13703A

> <smiles>
Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACNU,HY-13703A,"Nimustine (hydrochloride)","Nimustine (hydrochloride)"}

> <pdid>
PD002670

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker,DNA/RNA Synthesis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  3  1  0
 21 15  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  9  1  0
M  END
> <name>
CCI_2022

> <id>
30806

> <plate>
HYCPK24642

> <well>
M12

> <supplier_cmpd_name>
SN-38

> <ctcr_id>
5155

> <supplier_cmpd_id>
HY-13704

> <smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)C(O)(CC)C(=O)OC4

> <pd_targets>
{KMT2A,MEN1,RORC,TOP1,CYP3A4,ABCG2}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Reader,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor sub
family 1 group F member 3",Enzyme,Transporter,Isomerase,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 3A","ABCG subfamily","C
ytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,Transporters,"DNA topoisomerases","Cytochrome P450","ATP-binding cassette transporter family","CYP3 family","ABCG sub
family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration","Metabol
ism of proteins",Metabolism,"Post-translational protein modification","Metabolism of lipids","Abacavir transport and metabolism",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)"
,"Abacavir transmembrane transport","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","SUMOylation of DNA replication proteins","Biosynthesis of maresins","Biosynthesis of
 maresin-like SPMs"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{N3,130144-34-2,130144342,LSM-6189,LSM6189,CHEMBL10206,SCHEMBL733477,SCHEMBL13420265,CHEBI:94969,AMY4248,HMS3269N09,CE0031,STL452994,AKOS015900553,"(R)-7-Ethyl-10-Hydroxy Camptothecin","(R)7Ethyl10Hyd
roxy Camptothecin","rac-4,11-Diethyl-9-hydroxycamptothecin","rac4,11Diethyl9hydroxycamptothecin",SY013197,FT-0630943,FT0630943,FT-0674607,FT0674607,FT-0674608,FT0674608,BRD,S4908,SN-38}

> <pdid>
PD003690

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{4014291}

$$$$
CCI_2022
  SciTegic11012413012D

 45 52  0  0  0  0            999 V2000
   -0.7864    2.2529    0.0000 Cl  0  5
    0.0000    0.9756    0.0000 Sn  0  0
   -0.7422   -0.3280    0.0000 Cl  0  5
   -1.4910   -0.4602    0.0000 N   0  0
   -1.5094   -2.0248    0.0000 C   0  0
    0.0000   -2.8347    0.0000 C   0  0
    1.1964   -2.0432    0.0000 C   0  0
    2.4481   -2.5954    0.0000 C   0  0
    3.3500   -1.6198    0.0000 C   0  0
    4.8292   -1.8690    0.0000 C   0  0
    2.8347   -0.4418    0.0000 C   0  0
    3.6077    0.9387    0.0000 C   0  0
    2.7610    2.3009    0.0000 C   0  0
    1.1780    2.2824    0.0000 N   0  0
    1.1780    3.7550    0.0000 C   0  0
    0.0000    4.5281    0.0000 C   0  0
   -1.4173    3.7550    0.0000 C   0  0
   -2.4849    4.3256    0.0000 C   0  0
   -2.6603    5.8164    0.0000 C   0  0
   -4.0383    6.4112    0.0000 C   0  0
   -4.2131    7.9018    0.0000 C   0  0
   -5.5903    8.4962    0.0000 O   0  0
   -3.0100    8.7976    0.0000 O   0  0
   -3.4421    3.4237    0.0000 C   0  0
   -2.8347    2.2824    0.0000 C   0  0
   -3.6077    1.0124    0.0000 C   0  0
   -2.9083   -0.4418    0.0000 C   0  0
   -3.6814   -1.3437    0.0000 C   0  0
   -2.7242   -2.5954    0.0000 C   0  0
   -3.0799   -4.0526    0.0000 C   0  0
   -5.1755   -1.2312    0.0000 C   0  0
   -6.0235   -2.4685    0.0000 C   0  0
   -1.4173    2.2824    0.0000 N   0  5
   -4.9222    3.6671    0.0000 C   0  0
    2.5217    4.3256    0.0000 C   0  0
    3.2948    3.0555    0.0000 C   0  0
    4.7939    3.0039    0.0000 C   0  0
    2.9789    5.7507    0.0000 C   0  0
    4.4455    6.0693    0.0000 C   0  0
    4.9038    7.4985    0.0000 C   0  0
    6.3696    7.8169    0.0000 O   0  0
    3.8955    8.6090    0.0000 O   0  0
    1.2149   -0.4786    0.0000 N   0  5
    2.7650   -4.0617    0.0000 C   0  0
    4.1929   -4.5211    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  2  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27  4  1  0
 27 28  1  0
 28 29  2  3
 29  5  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 25 33  1  0
 33  2  1  0
 33 17  1  0
 24 34  1  0
 15 35  1  0
 35 36  2  3
 36 13  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 11 43  1  0
 43  2  1  0
 43  7  1  0
  8 44  1  0
 44 45  1  0
M  CHG  5   1  -1   2   4   3  -1  33  -1  43  -1
M  END
> <name>
CCI_2022

> <id>
30807

> <plate>
HYCPK24634

> <well>
P11

> <supplier_cmpd_name>
Tin(IV) mesoporphyrin IX (dichloride)

> <ctcr_id>
14247

> <supplier_cmpd_id>
HY-13707

> <smiles>
[Cl-][Sn+4]123([Cl-])[N]4=C5C=C6C(=C(C)C(=CC7=[N]1C(=CC8=C(CCC(=O)O)C(=C(C=C4C(=C5C)CC)[N-]28)C)C(=C7C)CCC(=O)O)[N-]36)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Stannsoporfin,HY-13707,"Tin(IV) mesoporphyrin IX (dichloride)","Tin(IV) mesoporphyrin IX (dichloride)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
   -3.2299   -8.8602    0.0000 N   0  0
   -1.7622   -9.1698    0.0000 C   0  0  1  0  0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.8332  -13.1406    0.0000 C   0  0
   -2.8348  -14.2572    0.0000 O   0  0
   -0.3655  -13.4502    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2457   -5.8153    0.0000 C   0  0
    2.2461   -4.6976    0.0000 O   0  0
    1.7140   -7.2404    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 13  1  0
 21 16  1  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
30808

> <plate>
HYCPK24639

> <well>
E11

> <supplier_cmpd_name>
Oglufanide

> <ctcr_id>
14987

> <supplier_cmpd_id>
HY-13718

> <smiles>
N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{H-Glu-Trp-OH,L-Glutamyl-L-tryptophan,HY-13718,Oglufanide,Oglufanide}

> <pdid>
PD052578

> <targets>
{Endogenous Metabolite,HCV,VEGFR}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
CCI_2022

> <id>
30809

> <plate>
HYCPK24638

> <well>
N8

> <supplier_cmpd_name>
Phenoxodiol

> <ctcr_id>
14913

> <supplier_cmpd_id>
HY-13721

> <smiles>
Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Idronoxil,Dehydroequol,"Haginin E",HY-13721,Phenoxodiol,Phenoxodiol}

> <pdid>
PD008681

> <targets>
{Apoptosis,Caspase,Topoisomerase}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
    7.8015  -14.0490    0.0000 C   0  0
    7.9586  -12.5572    0.0000 C   0  0
    6.7451  -11.6741    0.0000 C   0  0
    6.9022  -10.1815    0.0000 C   0  0
    5.6887   -9.2984    0.0000 C   0  0
    5.8458   -7.8058    0.0000 C   0  0
    4.6323   -6.9227    0.0000 O   0  0
    4.7894   -5.4301    0.0000 C   0  0
    6.1600   -4.8206    0.0000 C   0  0
    3.5800   -4.5500    0.0000 C   0  0
    1.9500   -5.0900    0.0000 C   0  0
    1.4906   -6.5179    0.0000 C   0  0
    0.9400   -3.7000    0.0000 C   0  0
   -0.4400   -3.3000    0.0000 C   0  0
   -1.5200   -2.4100    0.0000 C   0  0
   -1.0200   -0.7700    0.0000 N   0  0
   -2.4000    0.2200    0.0000 C   0  0
   -3.7600   -0.7700    0.0000 C   0  0  1  0  0  0
   -5.1771   -0.2902    0.0000 C   0  0
   -5.4718    1.1814    0.0000 C   0  0
   -6.8933    1.6629    0.0000 C   0  0
   -7.1879    3.1337    0.0000 O   0  0
   -8.0201    0.6727    0.0000 O   0  0
   -3.2500   -2.4100    0.0000 C   0  0  2  0  0  0
   -4.1393   -3.6179    0.0000 C   0  0
   -2.0000    1.5800    0.0000 C   0  0
   -3.3300    2.0600    0.0000 C   0  0
   -3.2700    3.4800    0.0000 C   0  0
   -4.4509    4.4050    0.0000 O   0  0
   -1.9000    3.8800    0.0000 C   0  0
    0.0000    5.7200    0.0000 C   0  0
    0.1433    7.2131    0.0000 C   0  0
    1.5100    3.5600    0.0000 C   0  0
    2.8800    3.1600    0.0000 C   0  0
    3.9900    2.2700    0.0000 C   0  0
    3.4600    0.6500    0.0000 N   0  0
    4.8600   -0.3300    0.0000 C   0  0
    4.4700   -1.7100    0.0000 C   0  0
    3.5800   -2.8200    0.0000 C   0  0
    1.9500   -2.2900    0.0000 N   0  0
    6.2500    0.6500    0.0000 C   0  0
    7.6750    0.1817    0.0000 C   0  0
    5.7100    2.2700    0.0000 C   0  0
    6.5890    3.4804    0.0000 C   0  0
    8.0809    3.3248    0.0000 C   0  0
    0.0900    3.3800    0.0000 N   0  0
   -1.1200    2.6900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 15  1  0
 24 25  1  1
 17 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 10  1  0
 39 40  1  0
 40 13  1  0
 37 41  1  0
 41 42  1  0
 41 43  2  0
 43 35  1  0
 43 44  1  0
 44 45  1  0
 33 46  1  0
 46 47  1  0
 47 26  1  0
 47 30  2  0
M  END
> <name>
CCI_2022

> <id>
30810

> <plate>
HYCPK24634

> <well>
B9

> <supplier_cmpd_name>
HPPH

> <ctcr_id>
14075

> <supplier_cmpd_id>
HY-13722

> <smiles>
CCCCCCOC(C)C1=C(C)c2cc3nc([C@@H](CCC(=O)O)[C@@H]3C)c4CC(=O)c5c(C)c(cc6nc(cc1[nH]2)c(C)c6CC)[nH]c45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Photochlor,HY-13722,HPPH,HPPH}

> <pdid>
PD061162

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 56 59  0  0  1  0            999 V2000
    0.3136   -9.1076    0.0000 C   0  0
   -0.7848   -8.0861    0.0000 C   0  0
   -0.4500   -6.6300    0.0000 C   0  0  2  0  0  0
    1.2900   -6.0600    0.0000 C   0  0
    3.4100   -6.5900    0.0000 C   0  0
    4.3331   -7.7723    0.0000 C   0  0
    3.4100   -4.8000    0.0000 C   0  0
    4.5700   -3.9100    0.0000 C   0  0  2  0  0  0
    5.9693   -4.4504    0.0000 C   0  0
    4.3000   -2.4200    0.0000 C   0  0
    5.5000   -1.4500    0.0000 C   0  0  2  0  0  0
    6.8275   -2.1560    0.0000 O   0  0
    6.8805   -3.6551    0.0000 C   0  0
    5.6200    0.1000    0.0000 C   0  0  1  0  0  0
    4.3400    0.9300    0.0000 O   0  0
    4.5000    2.4500    0.0000 C   0  0  2  0  0  0
    4.6374    3.9437    0.0000 O   0  0
    5.8600    3.0600    0.0000 C   0  0  2  0  0  0
    5.9875    4.5546    0.0000 C   0  0
    7.0800    2.2400    0.0000 C   0  0
    6.9800    0.7100    0.0000 C   0  0  2  0  0  0
    8.2076   -0.1525    0.0000 O   0  0
    9.5685    0.4782    0.0000 C   0  0
    3.3000    3.2800    0.0000 C   0  0
    3.3684    4.7784    0.0000 O   0  0
    2.0600    2.5800    0.0000 C   0  0
    1.8859    1.0901    0.0000 O   0  0
    0.9900    3.5700    0.0000 N   0  0
    1.3600    4.9600    0.0000 C   0  0
    0.3400    5.9800    0.0000 C   0  0
   -1.0400    5.5700    0.0000 C   0  0
   -1.4000    4.1800    0.0000 C   0  0
   -0.3600    3.1800    0.0000 C   0  0  1  0  0  0
   -0.7700    1.7900    0.0000 C   0  0
    0.1282    0.5886    0.0000 O   0  0
   -2.2500    1.7900    0.0000 O   0  0
   -3.0300    0.4800    0.0000 C   0  0  1  0  0  0
   -2.0600   -0.7300    0.0000 C   0  0  2  0  0  0
   -0.5813   -0.4783    0.0000 C   0  0
   -2.5600   -2.1500    0.0000 C   0  0  1  0  0  0
   -3.9640   -2.6781    0.0000 O   0  0
   -1.2100   -2.9100    0.0000 C   0  0
   -1.8700   -5.0300    0.0000 C   0  0
   -3.3364   -5.3457    0.0000 O   0  0
   -4.5249    0.3786    0.0000 C   0  0
   -5.3606    1.6243    0.0000 C   0  0
   -5.1867   -0.9684    0.0000 C   0  0
   -6.6841   -1.0698    0.0000 C   0  0  2  0  0  0
   -7.3474   -2.4152    0.0000 C   0  0
   -8.8442   -2.5135    0.0000 C   0  0
   -9.6777   -1.2664    0.0000 C   0  0  2  0  0  0
  -11.1745   -1.3646    0.0000 Cl  0  0
   -9.0144    0.0790    0.0000 C   0  0  1  0  0  0
   -7.5177    0.1773    0.0000 C   0  0
   -9.8510    1.3251    0.0000 O   0  0
  -11.3476    1.2247    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  6
 22 23  1  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  6
 33 28  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 43  3  1  0
 43 44  2  0
 37 45  1  1
 45 46  1  0
 45 47  2  0
 48 47  1  6
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  6
 51 53  1  0
 53 54  1  0
 54 48  1  0
 53 55  1  6
 55 56  1  0
M  END
> <name>
CCI_2022

> <id>
30811

> <plate>
HYCPK24634

> <well>
B11

> <supplier_cmpd_name>
Pimecrolimus

> <ctcr_id>
7315

> <supplier_cmpd_id>
HY-13723

> <smiles>
CC[C@@H]1\C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@H](Cl)[C@@H](C4)OC

> <pd_targets>
{FKBP1A,ABCB11,MTOR}

> <pathway_gtopdb>
{Enzyme,Transporter,Isomerase,"Primary active transporter",Kinase,"ATP-binding cassette","Protein Kinase","ABCB subfamily","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypic
al protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidyl-prolyl cis/trans isomerases","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","ABCB subfamily",Atypical,"Phosphatidyl inositol 3' kinase-related kinases
 (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","RNA Polymerase II Transcription","Signa
ling by TGF-beta Receptor Complex in Cancer","Metabolism of steroids","Generic Transcription Pathway","Loss of Function of TGFBR1 in Cancer","Bile acid and bile salt metabolism","Transcriptional Regul
ation by TP53","TGFBR1 LBD Mutants in Cancer","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation 
of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{Pimecrolimus,Elidel,137071-32-0,137071320,"SDZ-ASM 981","SDZASM 981",SDZ-ASM-981,SDZASM981,"SDZ ASM 981",33-epi-Chloro-33-desoxyascomycin,33epiChloro33desoxyascomycin,UNII-7KYV510875,UNII7KYV510875,"
ASM 981",7KYV510875,"Elidel (TN)","Pimecrolimus (USAN:INN:BAN)",C43H68ClNO11,Pimecrolimus/,"Pimecrolimus (JAN/USAN/INN)",S5004}

> <pdid>
PD012687

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6509979}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  1  0            999 V2000
    9.0279   -3.0234    0.0000 Cl  0  0
    6.5271   -5.6548    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  1  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
30812

> <plate>
HYCPK24641

> <well>
A14

> <supplier_cmpd_name>
(S)-UFR2709 (hydrochloride)

> <ctcr_id>
15268

> <supplier_cmpd_id>
HY-137231B

> <smiles>
Cl.CN1CCC[C@H]1COC(=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137231B,"(S)-UFR2709 (hydrochloride)","(S)-UFR2709 (hydrochloride)"}

> <pdid>
PD157702

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.4283   -5.7163    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0  1  0  0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.6391   -8.4629    0.0000 C   0  0
    4.2442   -9.8355    0.0000 O   0  0
    2.1479   -8.3011    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
 27 13  1  0
M  END
> <name>
CCI_2022

> <id>
30813

> <plate>
HYCPK24634

> <well>
B13

> <supplier_cmpd_name>
LTA4H-IN-1

> <ctcr_id>
14070

> <supplier_cmpd_id>
HY-137298

> <smiles>
N[C@@H](CC(=O)O)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137298,LTA4H-IN-1,LTA4H-IN-1}

> <pdid>
PD134028

> <targets>
{Aminopeptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
   -2.6090   -5.9981    0.0000 C   0  0
   -1.3087   -5.2504    0.0000 C   0  0
   -0.0098   -6.0022    0.0000 N   0  0
   -0.0150   -7.5031    0.0000 C   0  0
   -1.3162   -8.2494    0.0000 C   0  0
    1.2913   -5.2541    0.0000 C   0  0
    1.2934   -3.7541    0.0000 O   0  0
    2.5902   -6.0059    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5933   -4.5058    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    6.4708  -14.2665    0.0000 O   0  0
    7.7684  -15.0192    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    3.8726  -12.7545    0.0000 O   0  0
    2.5773  -11.9981    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 15  1  0
  9 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 29  1  0
M  END
> <name>
CCI_2022

> <id>
30814

> <plate>
HYCPK24643

> <well>
K13

> <supplier_cmpd_name>
TML-6

> <ctcr_id>
15571

> <supplier_cmpd_id>
HY-137315

> <smiles>
CCN(CC)C(=O)CC(C)(C(=O)\C=C\c1ccc(OC)c(OC)c1)C(=O)\C=C\c2ccc(OC)c(OC)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137315,TML-6,TML-6}

> <pdid>
PD157707

> <targets>
{Amyloid-²,Keap1-Nrf2,mTOR,NF-ºB}

> <classes>
{Neuronal Signaling,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 S   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
M  END
> <name>
CCI_2022

> <id>
30815

> <plate>
HYCPK24634

> <well>
B15

> <supplier_cmpd_name>
PX-12

> <ctcr_id>
8307

> <supplier_cmpd_id>
HY-13734

> <smiles>
CCC(C)SSc1[nH]ccn1

> <pd_targets>
{TXNRD1,REP,TXN}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Leishmania infection","Transcriptional Regulati
on by TP53","SARS-CoV-2 Infection","Cell recruitment (pro-inflammatory response)","TP53 Regulates Metabolic Genes","SARS-CoV-2 Genome Replication and Transcription","Purinergic signaling in leishmania
sis infection","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{CNR1,TXN}

> <broad_moa>
{"thioredoxin inhibitor"}

> <synonyms>
{X1,PX-12,PX12,141400-58-0,141400580,2-(sec-butyldisulfanyl)-1h-imidazole,2(secbutyldisulfanyl)1himidazole,"PX 12",2-(butan-2-yldisulfanyl)-1H-imidazole,2(butan2yldisulfanyl)1Himidazole,IV-2,IV2,2-((1
-methylpropyl)dithio)-1H-imidazole,2((1methylpropyl)dithio)1Himidazole,"1-Methylpropyl-2-imidazolyl disulfide","1Methylpropyl2imidazolyl disulfide",2-((1-Methylpropyl)dithio)-1H-imidazole,2((1Methylpr
opyl)dithio)1Himidazole,CHEMBL406050,1H-Imidaz,1HImidaz,T2283,2954,M5324}

> <pdid>
PD003683

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{219104}

$$$$
CCI_2022
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
   11.4855   -2.2574    0.0000 Cl  0  0
    8.9855   -2.2574    0.0000 Cl  0  0
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5880   -7.5031    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 14  1  0
 30 23  1  0
M  END
> <name>
CCI_2022

> <id>
30816

> <plate>
HYCPK24641

> <well>
K11

> <supplier_cmpd_name>
Quinacrine (dihydrochloride)

> <ctcr_id>
16126

> <supplier_cmpd_id>
HY-13735A

> <smiles>
Cl.Cl.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mepacrine (dihydrochloride)","SN-390 (dihydrochloride)",HY-13735A,"Quinacrine (dihydrochloride)","Quinacrine (dihydrochloride)"}

> <pdid>
PD009806

> <targets>
{Apoptosis,Autophagy,Mitophagy,Parasite}

> <classes>
{Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
   -0.2015    3.2154    0.0000 N   0  0
   -1.6774    3.4832    0.0000 N   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -0.6245   -4.1918    0.0000 C   0  0
   -1.3436   -5.5082    0.0000 C   0  0
   -2.8432   -5.5436    0.0000 C   0  0
   -3.6237   -4.2627    0.0000 C   0  0
   -2.9046   -2.9463    0.0000 C   0  0
   -3.6856   -1.6657    0.0000 Cl  0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3303   -4.5744    0.0000 F   0  0
   -3.8747    1.9610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11  7  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 13 21  1  0
 21  5  2  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 10 25  1  0
M  END
> <name>
CCI_2022

> <id>
30817

> <plate>
HYCPK24639

> <well>
O18

> <supplier_cmpd_name>
R1530

> <ctcr_id>
15088

> <supplier_cmpd_id>
HY-13737

> <smiles>
COc1cc2N=C3NNC(=C3N=C(c4ccccc4Cl)c2cc1F)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13737,R1530,R1530}

> <pdid>
PD012685

> <targets>
{Apoptosis,FGFR,VEGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    7.7447   -0.3952    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.5681    4.5182    0.0000 C   0  0
   -3.8659    3.7662    0.0000 C   0  0
   -3.8635    2.2662    0.0000 N   0  0
   -2.5633    1.5182    0.0000 C   0  0
   -1.2655    2.2703    0.0000 C   0  0
   -5.1606    1.5110    0.0000 C   0  0
   -6.4621    2.2567    0.0000 O   0  0
   -5.1560    0.0102    0.0000 C   0  0
   -3.8532   -0.7333    0.0000 C   0  0
   -3.8456   -2.2333    0.0000 C   0  0
   -5.1409   -2.9899    0.0000 C   0  0
   -6.4437   -2.2464    0.0000 C   0  0
   -7.7389   -3.0030    0.0000 Cl  0  0
   -6.4512   -0.7465    0.0000 C   0  0
   -7.7541   -0.0031    0.0000 Cl  0  0
   -1.3066    5.2506    0.0000 C   0  0
   -0.0093    6.0037    0.0000 O   0  0
   -2.6071    5.9979    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    4.0317    0.7359    0.0000 N   0  0
    5.4979    1.0528    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
 10 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31  6  1  0
 31 32  1  0
  4 33  2  0
 33 34  1  0
 34  2  1  0
M  END
> <name>
CCI_2022

> <id>
30818

> <plate>
HYCPK24642

> <well>
M21

> <supplier_cmpd_name>
TAS-119

> <ctcr_id>
15470

> <supplier_cmpd_id>
HY-137377

> <smiles>
Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c4cccc(Cl)c4Cl)C(=O)O)ccc2F)n[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137377,TAS-119,TAS-119}

> <pdid>
PD157710

> <targets>
{Aurora Kinase}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    8.1022   -2.6071    0.0000 C   0  0
    7.3541   -1.3070    0.0000 C   0  0
    5.8533   -1.3039    0.0000 O   0  0
    5.1047   -0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 C   0  0
    6.1266    3.2572    0.0000 C   0  0
    5.1250    4.3735    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22  7  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
30819

> <plate>
HYCPK24637

> <well>
H10

> <supplier_cmpd_name>
Resiquimod

> <ctcr_id>
12761

> <supplier_cmpd_id>
HY-13740

> <smiles>
CCOCc1nc2c(n1CC(C)(C)O)c1c(cccc1)nc2N

> <pd_targets>
{TLR7,TLR8}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade","MyD88 dependent cascade initiated on endosome","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation"}

> <broad_targets>
{TLR7,TLR8}

> <broad_moa>
{"toll-like receptor agonist"}

> <synonyms>
{Resiquimod,"R848 compound","S 28463",ResiquimodR848,VML-600,VML600,RX8,"R848; Resiquimod",2252319-44-9,2252319449,s28463,"1-(4-amino-2-(ethoxymethyl)imidazo(4,5-c)quinolin-1-yl)-2-methylpropan-2-ol",
"1(4amino2(ethoxymethyl)imidazo(4,5c)quinolin1yl)2methylpropan2ol",SCHEMBL34159,MLS006010212,GTPL5051,DTXSID7040603,>,T6964}

> <pdid>
PD012684

> <targets>
{TLR7,TLR8,HCV,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation,Anti-infection}

> <pubchem_cids>
{159603}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8787    3.7539    0.0000 N   0  0
    3.5253    5.1746    0.0000 C   0  0
    2.0791    4.7762    0.0000 C   0  0
    0.7779    5.5118    0.0000 C   0  0
   -0.5155    4.7505    0.0000 N   0  0
   -1.8220    5.4891    0.0000 C   0  0
   -3.2424    5.4336    0.0000 C   0  0
   -2.5015    6.7378    0.0000 C   0  0
    2.4774    3.3301    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 24 30  1  0
 30 22  1  0
M  END
> <name>
CCI_2022

> <id>
30820

> <plate>
HYCPK24642

> <well>
M17

> <supplier_cmpd_name>
Venadaparib

> <ctcr_id>
15467

> <supplier_cmpd_id>
HY-137457

> <smiles>
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CC(CNC5CC5)C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IDX-1197,HY-137457,Venadaparib,Venadaparib}

> <pdid>
PD133898

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    6.4973   -0.7512    0.0000 C   0  0
    6.4973   -2.2512    0.0000 C   0  0
    7.7964   -3.0012    0.0000 C   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4943   -6.7521    0.0000 C   0  0
    7.7920   -7.5043    0.0000 O   0  0
    5.1934   -7.5006    0.0000 N   0  0
    5.1903   -9.0014    0.0000 N   0  0
    3.8895   -9.7500    0.0000 C   0  0
    2.5918   -8.9977    0.0000 O   0  0
    3.8864  -11.2508    0.0000 C   0  0
    2.5874  -12.0009    0.0000 C   0  0
    1.2884  -11.2509    0.0000 C   0  0
    2.5874  -13.5009    0.0000 C   0  0
    3.8864  -14.2509    0.0000 C   0  0
    5.1854  -13.5009    0.0000 C   0  0
    5.1855  -12.0009    0.0000 C   0  0
    6.4846  -11.2510    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19 10  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30821

> <plate>
HYCPK24639

> <well>
G13

> <supplier_cmpd_name>
Vodobatinib

> <ctcr_id>
15005

> <supplier_cmpd_id>
HY-137460

> <smiles>
Cc1ccc(cc1C#Cc2cnc3ccccc3c2)C(=O)NNC(=O)c4c(C)cccc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K0706,HY-137460,Vodobatinib,Vodobatinib}

> <pdid>
PD133897

> <targets>
{Bcr-Abl}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    7.7993   -1.5112    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    9.0864   -5.2653    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    6.4884   -5.2570    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
30822

> <plate>
HYCPK24634

> <well>
B17

> <supplier_cmpd_name>
AG-636

> <ctcr_id>
14071

> <supplier_cmpd_id>
HY-137463

> <smiles>
Cc1ccccc1c2ccc(cc2)c3cc(C(=O)O)c4c(c3)nnn4C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137463,AG-636,AG-636}

> <pdid>
PD157716

> <targets>
{Dihydroorotate Dehydrogenase,DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    7.7802    3.0211    0.0000 C   0  0
    7.7876    1.5211    0.0000 N   0  0
    9.0905    0.7779    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  9  1  0
 19 13  2  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
M  END
> <name>
CCI_2022

> <id>
30823

> <plate>
HYCPK24638

> <well>
D15

> <supplier_cmpd_name>
ARN-21934

> <ctcr_id>
14818

> <supplier_cmpd_id>
HY-137466

> <smiles>
CN(C)c1ccc(Nc2nc(nc3CCC(N)Cc23)c4ccncc4)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137466,ARN-21934,ARN-21934}

> <pdid>
PD157717

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    8.8982   -2.5243    0.0000 Cl  0  0
    6.3982   -2.5243    0.0000 Cl  0  0
   -2.6933   -6.3162    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7603   -8.0518    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 N   0  0
    3.8976    0.7554    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
CCI_2022

> <id>
30824

> <plate>
HYCPK24634

> <well>
B19

> <supplier_cmpd_name>
Sardomozide dihydrochloride

> <ctcr_id>
14072

> <supplier_cmpd_id>
HY-13746B

> <smiles>
Cl.Cl.NC(=N)N\N=C\1/CCc2c(cccc12)C(=N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CGP 48664A",HY-13746B,"Sardomozide dihydrochloride","Sardomozide dihydrochloride"}

> <pdid>
PD067695

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1932   -3.0130    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 14 23  2  0
 23  7  1  0
M  END
> <name>
CCI_2022

> <id>
30825

> <plate>
HYCPK24635

> <well>
G8

> <supplier_cmpd_name>
RBPJ Inhibitor-1

> <ctcr_id>
14338

> <supplier_cmpd_id>
HY-137471

> <smiles>
Cn1nccc1c2ccc(C(=O)N)c(Oc3ccccc3F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RIN1,HY-137471,"RBPJ Inhibitor-1","RBPJ Inhibitor-1"}

> <pdid>
PD156490

> <targets>
{Notch}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 O   0  0
    1.3026   -5.2488    0.0000 C   0  0  2  0  0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6035   -5.9971    0.0000 C   0  0
    3.9026   -5.2472    0.0000 C   0  0
    5.2017   -5.9972    0.0000 C   0  0
    5.2017   -7.4972    0.0000 C   0  0
    6.5007   -8.2472    0.0000 F   0  0
    3.9026   -8.2472    0.0000 C   0  0
    2.6036   -7.4972    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
30826

> <plate>
HYCPK24643

> <well>
L11

> <supplier_cmpd_name>
SAR502250

> <ctcr_id>
15580

> <supplier_cmpd_id>
HY-137472

> <smiles>
CN1C(=O)C=C(N=C1N2CCO[C@H](C2)c3ccc(F)cc3)c4ccncn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137472,SAR502250,SAR502250}

> <pdid>
PD157718

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0  1  0  0  0
   -2.5993    5.9988    0.0000 O   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -3.9019    8.2467    0.0000 C   0  0
   -3.9043    9.7467    0.0000 C   0  0
   -5.2045   10.4947    0.0000 O   0  0
   -2.6065   10.4988    0.0000 C   0  0
   -1.3062    9.7509    0.0000 C   0  0
   -0.0084   10.5029    0.0000 O   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
    1.2942    8.2550    0.0000 O   0  0
   -0.0012    6.0029    0.0000 C   0  0  2  0  0  0
    1.2990    5.2550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  5  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  1
 20 21  1  0
 22 14  1  1
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 22  1  0
 34 35  1  6
M  END
> <name>
CCI_2022

> <id>
30827

> <plate>
HYCPK24643

> <well>
K7

> <supplier_cmpd_name>
Silibinin

> <ctcr_id>
2360

> <supplier_cmpd_id>
HY-13748

> <smiles>
COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O

> <pd_targets>
{CYP2C9,SLC2A4,HIF1A,F2,CA4,LMNA,CA2,CA9,CA12,HSD17B10,MAPT,ALDH1A1,ALOX15,CYP3A4,ABCB1A,CA15,CA3,TSHR,HPGD,GAA,CA6,CA7,LEF,XDH,CA5A,CA5B,PLAU,PRSS1,PRSS2,PRSS3,CA1,CA13,CA14,SLCO1B3,SLCO1B1,SLCO2B1,P
PO2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Other cytosolic protein","Membrane receptor","Cytochrome P450","Electrochemical transporter",Protease,Lyase,Oxidoreductase,"Primary 
active transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 2","SLC superfamily of solute carriers","Serine protease","Cysteine protease","Cytochrome P450 family 3","AT
P-binding cassette","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2C","SLC02 family of hexose and sugar alcohol transporters","Serine protease PA clan","Cysteine protea
se CA clan","Cytochrome P450 family 3A","ABCB subfamily","Glycohormone receptor","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 2C9","Serin
e protease S1A subfamily","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","Carbonic anhydrases","Eicosanoid turnover","ATP-binding cassette transporter family
","G protein-coupled receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset","SLC2 family of hexose and sugar alcohol transporters","PA: Serine (S) Peptidas
es",Lipoxygenases,"CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides","Class I transporters","S1: Chymotr
ypsin"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Cell Cycle","Neuronal System","Immune System","Biological oxidations","SLC-mediated transmembrane transport
","Cellular responses to stress","Diseases of hemostasis","O2/CO2 exchange in erythrocytes",Mitotic,"Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Transmission a
cross Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of metabolism","Metabolism of nucleotides","Innate Immune System","Cytokine Signaling in Immune system","Phase I - Functi
onalization of compounds","Cellular hexose transport","Cellular response to hypoxia","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Erythrocytes take up carbon dioxide
 and release oxygen","M Phase","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Lei
shmania infection","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Nucleobase catabolism","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids
","Transport of vitamins",nucleosides,"and related molecules","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective facto
r VIII causes hemophilia A","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bio
synthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Glycogen storage diseases","Uptake and function of anthrax toxins","Purine catabolism","Int
erleukin-12 family signaling","Bile acid and bile salt metabolism","Transport of organic anions",Xenobiotics,"Defective F8 cleavage by thrombin","Mitotic Anaphase","Post NMDA receptor activation event
s","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Glycogen storage disease type II 
(GAA)","Interleukin-12 signaling","Recycling of bile acids and salts","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived pr
otectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{silibinin,Silybin,22888-70-6,22888706,"Silybin A","Silibinin A",SILYMARIN,"Silymarin I",Flavobin,Silibinine,Silliver,Silybine,Silibininum,Silibinina,"Silibinin (INN)",Silymarine,UNII-33X338MNE4,UNII3
3X338MNE4,"Flavobin Spofa","Silymarine I",CHEBI:9144,33X338MNE4,NSC651,T1660,1505256,Silibinin,SILIBININ}

> <pdid>
PD000541

> <targets>
{Autophagy,Reactive Oxygen Species}

> <classes>
{hepatoprotective agent,antioxidant,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{31553}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
   -0.4662   -9.6104    0.0000 N   0  0
    0.2883   -8.3139    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2973   -5.7159    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    2.5428   -7.0227    0.0000 C   0  0
    4.0428   -7.0280    0.0000 Cl  0  0
    1.7883   -8.3192    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
30828

> <plate>
HYCPK24640

> <well>
A13

> <supplier_cmpd_name>
KRAS inhibitor-9

> <ctcr_id>
15107

> <supplier_cmpd_id>
HY-137497

> <smiles>
Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137497,"KRAS inhibitor-9","KRAS inhibitor-9"}

> <pdid>
PD157723

> <targets>
{Apoptosis,Ras}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1875    2.6385    0.0000 C   0  0
   -4.6545    2.9516    0.0000 F   0  0
   -2.1832    3.7527    0.0000 F   0  0
   -3.6501    4.0654    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    9.0866   -5.2610    0.0000 F   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 F   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8904   -8.2609    0.0000 F   0  0
   11.5880   -2.8472    0.0000 O   0  0
   12.8873   -2.0976    0.0000 P   0  0
   14.1865   -2.8472    0.0000 O   0  0
   12.8873   -0.5976    0.0000 O   0  0
   12.8873   -3.5976    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 20  1  0
 27 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
30829

> <plate>
HYCPK24641

> <well>
O21

> <supplier_cmpd_name>
Sitagliptin (phosphate)

> <ctcr_id>
16133

> <supplier_cmpd_id>
HY-13749A

> <smiles>
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MK-0431 (phosphate)",HY-13749A,"Sitagliptin (phosphate)","Sitagliptin (phosphate)"}

> <pdid>
PD003506

> <targets>
{Autophagy,Dipeptidyl Peptidase}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 Se  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
30830

> <plate>
HYCPK24641

> <well>
O16

> <supplier_cmpd_name>
Ebselen

> <ctcr_id>
116

> <supplier_cmpd_id>
HY-13750

> <smiles>
O=C1N([Se]c2ccccc12)c3ccccc3

> <pd_targets>
{GALE,HK1,HSD17B10,PLIN5,PKM,RORC,HIF1A,GNAI1,RGS12,POLB,SKA,NPSR1,G6PD-6PGL,MAPT,ALDH1A1,FFP,ALOX12,ALD,HPGD,THPO,TP53,GMNN,EPHX2,BBOX1,HDAC6,MPI,PHOSPHO1,TIM23,ACHE,UREA,UREB,REP,MAP2,BCHE,LMNA,PYK,
ALOX15,TIM10,PTGS1,KDM4E,TGR,KMT2A,MEN1,PMM2,ABHD5,PLIN1,ARRB1,IDO1,TCDB,TRXB,NFKB1,EHMT2,GLA,LEF,CYP3A4,EIF4G1,MIF,EHMT1,HDAC9,HDAC5,PANC,RMLC,MURA,CASP1,CYP2C19,PMP22,AMPC,CYP2C9,G6PD,HTT,FTL,METAP2
,ALDOA,CYP2D6,MTOR,NCF1,IDE,QSOX1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Unclassified protein","Epigenetic regulator","Other nuclear protein",Isomerase,Oxidoreductase,"Nuclear receptor",Kinase,"F
amily A G protein-coupled receptor",Transferase,Protease,Eraser,Phosphatase,Hydrolase,Reader,Writer,"Cytochrome P450",Ligase,Lyase,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GP
CR)","Serine protease","Histone deacetylase","Cysteine protease","Lysine demethylase",Bromodomain,"Protein methyltransferase","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","
Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","HDAC class IIb","Cysteine protease CA clan","Jumonji domain-containin
g","Metallo protease MAE clan","Cytochrome P450 family 3A","HDAC class IIa","Cysteine protease CD clan","Cytochrome P450 family 2C","Metallo protease MG clan","Cytochrome P450 family 2D","Atypical pro
tein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Serine protease S33 family","Cysteine protease C1A family","Metallo protease M34 family","Cytochrome
 P450 3A4","Cysteine protease C14 family","Cytochrome P450 2C19","Cytochrome P450 2C9","Metallo protease M24A subfamily","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Atypical protein k
inase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","2.7.1.40 Pyruvate kinases","Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover",Hydrolases,"Chromatin modifying enzymes","Acetylc
holine turnover","Anti-infective targets","1.13.11.- Dioxygenases","Cytochrome P450","Peptidases and proteinases","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","Neuropeptide S receptor",L
ipoxygenases,"Prostaglandin synthases","3.5.1.- Histone deacetylases (HDACs)","Viral protein targets",Cyclooxygenase,"1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","CYP3
 family","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","MG: Metallo (M) Peptidases",Atypical,"ME: Metallo (M) Peptidases","Coronavirus (CoV) proteins","C14: Caspase","M24: Meth
ionyl aminopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","M16: Pitrilysin","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Gene expression (Transcription)","Cellular responses to external stimuli","DNA Repair","Neuronal System",Hemostasis,"Cell Cycle","Metabolism of proteins","Immune System","Developm
ental Biology","Vesicle-mediated transport","Signal Transduction","Diseases of metabolism","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","Metabolism of carbohyd
rates","RNA Polymerase II Transcription","Cellular responses to stress","Base Excision Repair","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipid
s","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints",Mitotic,"Post-translational protein modification","Diseases of signal transduction by growth factor receptors and second m
essengers","Cytokine Signaling in Immune system",Translation,"Nervous system development","Membrane Trafficking","Signaling by GPCR","Adaptive Immune System","Diseases of glycosylation","SLC transport
er disorders","Branched-chain amino acid catabolism","Glucose metabolism","Generic Transcription Pathway","Cellular response to hypoxia","Resolution of Abasic Sites (AP sites)","Leishmania infection",
"Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug For
mation)","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Carnitine synthesis","Asparagine N-linked glycosylation","Phospholipid metabolism","SARS-CoV Infections","M Phase","Fatty
 acid metabolism","Oncogenic MAPK signaling","Tryptophan catabolism","Signaling by Interleukins","Sphingolipid metabolism","Uptake and actions of bacterial toxins","Eukaryotic Translation Initiation",
"Signaling by NOTCH1 in Cancer","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding","GPCR downstream signalling","Triglyceride metabolism","Response 
to elevated platelet cytosolic Ca2+","Class I MHC mediated antigen processing & presentation",Deubiquitination,"Diseases associated with glycosylation precursor biosynthesis","Defective HK1 causes hex
okinase deficiency (HK deficiency)",Glycolysis,"Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple
-nucleotide patch replacement pathway","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynth
esis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional regulation by RUNX2","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosacchar
ide","LLO) and transfer to a nascent protein","Glycerophospholipid biosynthesis","SARS-CoV-2 Infection","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Signaling by RAS mutants","Inter
leukin-1 family signaling","Transcriptional Regulation by TP53","Glycosphingolipid metabolism","Uptake and function of anthrax toxins","Cap-dependent Translation Initiation","Interleukin-12 family sig
naling","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Golgi Associated Vesicle Biogenesis","G alpha (i) s
ignalling events","Triglyceride catabolism","Platelet degranulation","Antigen processing-Cross presentation","Ub-specific processing proteases","Defective GALE can cause Epimerase-deficiency galactose
mia (EDG)","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA recepto
r activation events","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Biosynthesis of maresins","R
UNX2 regulates bone development","Synthesis of substrates in N-glycan biosythesis","Synthesis of PC","SARS-CoV-2 Genome Replication and Transcription","Mitotic Anaphase","Synthesis of Prostaglandins (
PG) and Thromboxanes (TX)","Signaling downstream of RAS mutants","Interleukin-1 signaling","Regulation of TP53 Activity","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and 
subsequent binding to 43S","Interleukin-12 signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","TP53 Regulates Transcription of Cell Death Genes",Xenobiotics,"TP53 Regulates Metabolic
 Genes","Regulation of MECP2 expression and activity","Visual phototransduction","Cross-presentation of particulate exogenous antigens (phagosomes)","ADORA2B mediated anti-inflammatory cytokines produ
ction","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Stabilization of p53","RUNX2 regulates osteoblast differentiation","Synthesis of GDP-mannose","Replication o
f the SARS-CoV-2 genome","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Activity through 
Methylation","Biosynthesis of maresin-like SPMs","Translation initiation complex formation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcr
iption of Caspase Activators and Caspases","CYP2E1 reactions","The phototransduction cascade","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiat
ion of Nuclear Envelope (NE) Reformation",Inactivation,"recovery and regulation of the phototransduction cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{ALB}

> <broad_moa>
{"cyclooxygenase inhibitor","glutathione peroxidase agonist","H+/K+-ATPase inhibitor","nitric oxide synthase inhibitor"}

> <synonyms>
{ebselen,60940-34-3,60940343,"2-Phenyl-1,2-benzisoselenazol-3(2H)-one","2Phenyl1,2benzisoselenazol3(2H)one",Ebselenum,"2-phenyl-1,2-benzoselenazol-3-one","2phenyl1,2benzoselenazol3one",Ebselene,Ebsele
no,"2-phenylbenzo(d)(1,2)selenazol-3(2H)-one","2phenylbenzo(d)(1,2)selenazol3(2H)one",SPI-1005,SPI1005,"Ebselene (French)","Ebselenum (Latin)","Ebselen (INN)",T0825,SAM001247071,Prestw-740,Ebselen,CPD
000058445}

> <pdid>
PD002767

> <targets>
{Calcium Channel,HIV,Phosphatase,Virus Protease}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3194}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5447   -7.0216    0.0000 C   0  0
    1.7974   -5.7210    0.0000 O   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 C   0  0
    1.2948    3.7517    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20  7  1  0
 20 21  1  0
 21  5  1  0
M  END
> <name>
CCI_2022

> <id>
30831

> <plate>
HYCPK24642

> <well>
L4

> <supplier_cmpd_name>
XST-14

> <ctcr_id>
15463

> <supplier_cmpd_id>
HY-137506

> <smiles>
COC(=O)c1cc2c(OC(C)C)cc(OC(C)C)cc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-137506,XST-14,XST-14}

> <pdid>
PD157726

> <targets>
{ALK,CaMK,p38 MAPK,TGF-² Receptor,ULK}

> <classes>
{Autophagy,MAPK/ERK Pathway,Neuronal Signaling,Protein Tyrosine Kinase/RTK,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   10.2876   -2.2563    0.0000 Cl  0  0
    1.2919   -5.2492    0.0000 C   0  0
    2.5886   -6.0033    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    7.8018    1.4856    0.0000 C   0  0
    7.8085    2.9856    0.0000 C   0  0
    9.1109    3.7298    0.0000 C   0  0
   10.4066    2.9741    0.0000 C   0  0
   10.3999    1.4741    0.0000 C   0  0
    9.0976    0.7299    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    7.7926   -1.5148    0.0000 Cl  0  0
    5.1945   -1.5074    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
 20  8  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
30832

> <plate>
HYCPK24637

> <well>
B9

> <supplier_cmpd_name>
SR-31747

> <ctcr_id>
14642

> <supplier_cmpd_id>
HY-13751

> <smiles>
Cl.CCN(C\C=C/c1ccc(C2CCCCC2)c(Cl)c1)C3CCCCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13751,SR-31747,SR-31747}

> <pdid>
PD068293

> <targets>
{Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 58 60  0  0  1  0            999 V2000
   10.7040   -2.2956    0.0000 O   0  0
   -8.8413   -2.4983    0.0000 C   0  0
   -9.6765   -1.2523    0.0000 O   0  0
   -9.0155    0.0951    0.0000 C   0  0  2  0  0  0
   -7.5187    0.1933    0.0000 C   0  0
   -6.8553    1.5387    0.0000 C   0  0  1  0  0  0
   -7.6888    2.7858    0.0000 C   0  0
   -9.1855    2.6876    0.0000 C   0  0
   -9.8489    1.3423    0.0000 C   0  0  1  0  0  0
  -11.3457    1.2441    0.0000 O   0  0
   -5.3575    1.6339    0.0000 C   0  0
   -4.5253    0.3848    0.0000 C   0  0
   -5.1910   -0.9594    0.0000 C   0  0
   -3.0300    0.4800    0.0000 C   0  0  1  0  0  0
   -2.2500    1.7900    0.0000 O   0  0
   -0.7700    1.7900    0.0000 C   0  0
    0.1282    0.5886    0.0000 O   0  0
   -0.3600    3.1800    0.0000 C   0  0  2  0  0  0
   -1.4000    4.1800    0.0000 C   0  0
   -1.0400    5.5700    0.0000 C   0  0
    0.3400    5.9800    0.0000 C   0  0
    1.3600    4.9600    0.0000 C   0  0
    0.9900    3.5700    0.0000 N   0  0
    2.0600    2.5800    0.0000 C   0  0
    1.8859    1.0901    0.0000 O   0  0
    3.3000    3.2800    0.0000 C   0  0
    3.3684    4.7784    0.0000 O   0  0
    4.5000    2.4500    0.0000 C   0  0  2  0  0  0
    4.6374    3.9437    0.0000 O   0  0
    4.3400    0.9300    0.0000 O   0  0
    5.6200    0.1000    0.0000 C   0  0  2  0  0  0
    5.5000   -1.4500    0.0000 C   0  0  2  0  0  0
    4.3000   -2.4200    0.0000 C   0  0
    4.5700   -3.9100    0.0000 C   0  0  1  0  0  0
    5.9693   -4.4504    0.0000 C   0  0
    3.4100   -4.8000    0.0000 C   0  0
    3.4100   -6.5900    0.0000 C   0  0
    1.2900   -6.0600    0.0000 C   0  0
   -0.4500   -6.6300    0.0000 C   0  0  1  0  0  0
   -0.7848   -8.0861    0.0000 C   0  0
    0.3142   -9.1081    0.0000 C   0  0
   -0.0202  -10.5704    0.0000 C   0  0
   -1.8700   -5.0300    0.0000 C   0  0
   -3.3364   -5.3457    0.0000 O   0  0
   -1.2100   -2.9100    0.0000 C   0  0
   -2.5600   -2.1500    0.0000 C   0  0  2  0  0  0
   -3.9640   -2.6781    0.0000 O   0  0
   -2.0600   -0.7300    0.0000 C   0  0  1  0  0  0
   -0.5813   -0.4783    0.0000 C   0  0
    4.3331   -7.7723    0.0000 C   0  0
    6.8303   -2.1506    0.0000 O   0  0
    7.6766   -1.6179    0.0000 C   0  0
    6.9800    0.7100    0.0000 C   0  0  2  0  0  0
    7.0800    2.2400    0.0000 C   0  0
    5.8600    3.0600    0.0000 C   0  0  1  0  0  0
    5.9875    4.5546    0.0000 C   0  0
    8.2040   -0.1575    0.0000 O   0  0
    8.1116   -1.1532    0.0000 C   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  6
  6 11  1  1
 11 12  2  0
 12 13  1  0
 14 12  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  2  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 14  1  0
 48 49  1  6
 37 50  1  0
 32 51  1  1
 51 52  1  0
 31 53  1  0
 53 54  1  0
 54 55  1  0
 55 28  1  0
 55 56  1  6
 53 57  1  6
 57 58  1  0
M  END
> <name>
CCI_2022

> <id>
30833

> <plate>
HYCPK24637

> <well>
H12

> <supplier_cmpd_name>
Tacrolimus (monohydrate)

> <ctcr_id>
16039

> <supplier_cmpd_id>
HY-13756A

> <smiles>
O.CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FK506 (monohydrate)","Fujimycin (monohydrate)","FR900506 (monohydrate)",HY-13756A,"Tacrolimus (monohydrate)","Tacrolimus (monohydrate)"}

> <pdid>
PD002855

> <targets>
{Antibiotic,Autophagy,Bacterial,FKBP,Phosphatase}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 42  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -6.5013   -3.7189    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   10.2915   -1.5124    0.0000 O   0  0
   10.2915   -3.0124    0.0000 C   0  0
    8.9922   -3.7620    0.0000 O   0  0
   11.5915   -3.7624    0.0000 C   0  0
   12.8915   -3.0124    0.0000 C   0  0
   14.1900   -3.7632    0.0000 O   0  0
   12.8929   -1.5115    0.0000 C   0  0
   14.1929   -0.7615    0.0000 C   0  0
   15.4914   -1.5124    0.0000 O   0  0
   14.1943    0.7385    0.0000 O   0  0
   12.8927   -4.5423    0.0000 C   0  0
   11.5940   -5.2930    0.0000 O   0  0
   14.1918   -5.2921    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <name>
CCI_2022

> <id>
30834

> <plate>
HYCPK24641

> <well>
K3

> <supplier_cmpd_name>
Tamoxifen (Citrate)

> <ctcr_id>
5844

> <supplier_cmpd_id>
HY-13757

> <smiles>
CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RESTW 14",Tamoxan,Tamoxene,Tamoxin,Tamox,MLS001055370,"Tamoxifen citrate",54965-24-1,54965241,"54965 24 1",Istubal,"Tamoxifen (Citrate)","Tamoxifen citrate salt",UNII-7FRV7310N6,UNII7FRV7310N6,"UNII
 7FRV7310N6",C32H37NO8,"ICI 46474","ICI 46,474","Tamoxifen Citrate (Nolvadex)","54965-24-1 (citrate)","54965241 (citrate)","54965 24 1 (citrate)",7FRV7310N,T0835,180973,S1972,NSC180973,1500557,Prestw-
146,"NSC 180973
NSC 180973","Tamoxifen Z-isomer citrate","Tamoxifen Citrate","TAMOXIFEN CITRATE"}

> <pdid>

> <targets>
{Estrogen/progestogen Receptor,Apoptosis,Autophagy,Estrogen Receptor/ERR,HSP}

> <classes>
{antineoplastic,Endocrinology & Hormones,SERM,estrogen antagonist,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{25010734,2733525}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.6004    3.0073    0.0000 O   0  0
    3.8978    3.7617    0.0000 C   0  0
    5.2003    3.0161    0.0000 C   0  0
    6.6211    3.0640    0.0000 C   0  0
    5.8731    1.7638    0.0000 C   0  0
   -2.6036    5.9971    0.0000 S   0  0
   -3.9019    5.2459    0.0000 O   0  0
   -2.6055    7.4971    0.0000 O   0  0
   -3.9034    6.7457    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 15 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
30835

> <plate>
HYCPK24642

> <well>
E14

> <supplier_cmpd_name>
CC-90010

> <ctcr_id>
15393

> <supplier_cmpd_id>
HY-137573

> <smiles>
CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CC-90010,HY-137573,Trotabresib,CC-90010}

> <pdid>
PD155942

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -6.5013   -3.7189    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
M  END
> <name>
CCI_2022

> <id>
30836

> <plate>
HYCPK24641

> <well>
C13

> <supplier_cmpd_name>
Tamoxifen

> <ctcr_id>
8278

> <supplier_cmpd_id>
HY-13757A

> <smiles>
CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3

> <pd_targets>
{KDM4E,RORC,TP53,CYP3A4,ESR2,NFKB1,HIF1A,CYP2C19,CYP2D6,GMNN,CYP1A2,TSHR,ALDH1A1,LEF,BLM,ESR1,HTT,THPO,NFO,PMP22,MAPK1,LMNA,HSD17B10,FFP,KMT2A,MEN1,L3MBTL1,CYP2C9,SKA,ADRA1A,ABCB1,CYP2B6,SIGMAR1,REP,G
PER1,EBP,AR,LUXR,MAPT,FTL,BDKRB2,EBPL,DHCR7,AMPC,KCNH2,PGR,ESRRG,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,PRKCI,PRKD1,PRKD3,ERG2,PPP3CA,AOX1,CYP2C8,TBXAS1,HTR1A,MTOR,ADORA1,ADORA3,MC3R,MC5R,CHR
M3,OPRK1,HTR6,ABCB11,SLC6A3,CHRM1,FYN,ERBB2,LCK,ADRA1D,ADRB3,PTGS1,CHRM2,CHRM5,OPRM1,SLC6A4,TACR2,ADORA2A,DRD3,DRD4,CHRM4,OPRD1,HTR2C,TACR1,ADRA2B,HTR2A,ADRA2A,ADRB1,HRH2,HTR2B,SLC6A2,MC4R,ESRRA,DRD2,
EGFR,SHBG,MAPK8}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein","Unclassified protein","Membrane receptor","Other nuclear protein",Transporter,"Ion channel","Secreted protein",Eraser,"
Nuclear receptor","Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,Protease,Hydrolase,Kinase,Transferase,Reader,"Primary active transporter",Isomerase,"Voltage-gated ion channel"
,Phosphatase,"Electrochemical transporter","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","Cyt
ochrome P450 family 1","Peptide receptor (family A GPCR)","Metallo protease","Protein Kinase","Cysteine protease",Bromodomain,"Methyl-lysine/arginine binding protein","Small molecule receptor (family 
A GPCR)","ATP-binding cassette","Potassium channels","Protein Phosphatase","Cytochrome P450 family 5","SLC superfamily of solute carriers","Jumonji domain-containing","Nuclear hormone receptor subfami
ly 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Me
tallo protease MAE clan","CMGC protein kinase group","Cysteine protease CA clan","MBT domain","Monoamine receptor","ABCB subfamily","Cytochrome P450 family 2B","Lipid-like ligand receptor (family A GP
CR)","Nuclear hormone receptor subfamily 3 group C","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 3 group B","AGC protein kinase group"
,"Serine/threonine protein phosphatase","Cytochrome P450 family 5A","Atypical protein kinase group","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","TK protein k
inase group","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochr
ome P450 1A1","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group A member 1","CMGC protein kinase MAPK family","Cysteine protease C1A family","Cytochrome P450 2C9","Adrenergic r
eceptor","Cytochrome P450 2B6","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 3 group C member 4","Bradykinin receptor","Nuclear hormone receptor subfamily 3 group C member 3","Nuc
lear hormone receptor subfamily 3 group B member 3","AGC protein kinase PKC family","Cytochrome P450 2C8","Cytochrome P450 5A1","Serotonin receptor","Atypical protein kinase PIKK family","Adenosine re
ceptor","Melanocortin receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","Neurokinin receptor","Dopamine receptor","Histami
ne receptor","Nuclear hormone receptor subfamily 3 group B member 1","CMGC protein kinase ERK1","AGC protein kinase PKC alpha subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kina
se SrcA","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Ion channels","Chromatin modifying enzymes","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)",
"ATP-binding cassette transporter family","Sigma receptors","Anti-infective targets","Voltage-gated ion channels","SLC superfamily of solute carriers","Catalytic receptors","Eicosanoid turnover","1.14
.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP3 family","Steroid hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"ABCB subfamily","Viral protein targets","G protein-coupled estrogen receptor","Bradykinin receptors","Potassium channels","3B. Estrogen-related 
receptors",CYP5,"CYP7 and CYP8 families","5-Hydroxytryptamine receptors",Atypical,"Adenosine receptors","Melanocortin receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","SLC6 neurotr
ansmitter transporter family","Receptor kinases",Cyclooxygenase,"Tachykinin receptors","Dopamine receptors","Histamine receptors","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinas
es)","Coronavirus (CoV) proteins","3C. 3-Ketosteroid receptors","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","TK
: Tyrosine kinase","ERK subfamily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","JNK subfamily","Src family","Type I RTKs: ErbB (epidermal growth factor)
 receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Metabolism,"Signal Transduction","Immune System","Cellular responses to external stimuli",Disease,"DNA Repair",Hemostasis,"Developmental Biology","Neuro
nal System","Vesicle-mediated transport","Muscle contraction","Metabolism of proteins","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Intracellular signaling by sec
ond messengers","Cytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Platelet activation","signal
ing and aggregation","Nervous system development","Innate Immune System","Metabolism of amino acids and derivatives","Signaling by GPCR","Abacavir transport and metabolism","Transmission across Chemic
al Synapses","Membrane Trafficking","Cardiac conduction","Metabolism of vitamins and cofactors","Disorders of transmembrane transporters","Post-translational protein modification","Generic Transcripti
on Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Signaling by Interleukins","Cellular response to hypoxia","Phase I
 - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Leishmania infection","Uptake and actions of bacterial toxins","Homology Directed Repair","Platelet Aggregation (Plug Formati
on)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","M Phase","Branched-chain amino acid catabolism","GPCR ligand binding","Abacavir transmembrane trans
port","SARS-CoV Infections","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Phase 3 - rapid repolarisation","GPCR down
stream signalling","Metabolism of water-soluble vitamins and cofactors","SLC transporter disorders","HIV Infection","Axon guidance","Fatty acid metabolism","Neurotransmitter clearance",SUMOylation,"Tr
anscriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT network","Interleukin-1 family signaling","Oxygen-
dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","G1/S Transition","Leishmania parasite growth and survival","Ethanol oxidation","Uptak
e and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Transcriptional Regulation by MECP2","Toll Like R
eceptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Potential therapeutics for SARS","SARS-CoV-1 Infection","Cholest
erol biosynthesis","Transcriptional regulation by RUNX2","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Nuclear Receptor transcription pathway","G alpha 
(i) signalling events","Vitamins B6 activation to pyridoxal phosphate","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Host Interactions of HIV 
factors","Semaphorin interactions","Arachidonic acid metabolism","Serotonin clearance from the synaptic cleft","SUMO E3 ligases SUMOylate target proteins","Defective SLC6A2 causes orthostatic intolera
nce (OI)","G alpha (q) signalling events","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins",PI5P,"PP2A and IER3 Regulate PI3K/AKT S
ignaling","Interleukin-1 signaling",Xenobiotics,"Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (
HRR)","RUNX1 regulates estrogen receptor mediated transcription","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Regulation of TP53 Activ
ity","Amine ligand-binding receptors","SARS-CoV-1 Genome Replication and Transcription","Peptide ligand-binding receptors","Cholesterol biosynthesis via desmosterol","RUNX2 regulates bone development"
,"Post NMDA receptor activation events","Opioid Signalling",Eicosanoids,"Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","Synthesis of bile acids and bile sal
ts","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D in semaphorin signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SUMOylation of intracellular receptors","
Regulation of RUNX2 expression and activity","Gastrin-CREB signalling pathway via PKC and MAPK","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation",
"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","MAP kinase
 activation","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Methylation",Adrenoceptors,"Replication of the SARS-CoV-1 genome","RUNX2 regulates osteoblast differentiation","Act
ivation of AMPK downstream of NMDARs","DARPP-32 events","Serotonin receptors","Regulation of TP53 Expression and Degradation","Adenosine P1 receptors","Muscarinic acetylcholine receptors","Synthesis o
f bile acids and bile salts via 7alpha-hydroxycholesterol","Nef and signal transduction","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","G-protein activation","Tachykinin receptors bind tachykinins","Dopamine receptors","EGFR Transactivation by Gastrin","Autodegradation of the E3 ubiquitin li
gase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP5
3 Degradation","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{EBP,ESR1,ESR2,GPER1,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCI,PRKCQ,PRKCZ}

> <broad_moa>
{"estrogen receptor antagonist","selective estrogen receptor modulator (SERM)"}

> <synonyms>
{tamoxifen,10540-29-1,10540291,trans-Tamoxifen,transTamoxifen,Crisafeno,Diemon,Tamoxifene,Soltamox,Tamoxifeno,Tamoxifenum,"Tamoxifene (INN-French)","Tamoxifene (INNFrench)","Tamoxifenum (INN-Latin)","
Tamoxifenum (INNLatin)","Tamoxifeno (INN-Spanish)","Tamoxifeno (INNSpanish)","1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene","1pbetaDimethylaminoethoxyphenyltrans1,2diphenylbut1ene",1
-p,1p,T6906,T5648,"HY- 13757A",Tamoxifen,Tamoxifen}

> <pdid>
PD002854

> <targets>
{Apoptosis,Autophagy,Estrogen Receptor/ERR,HSP}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{2733526}

$$$$
CCI_2022
  SciTegic11012413012D

 46 53  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939   -0.7546    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0  2  0  0  0
   -5.1852   -3.0091    0.0000 C   0  0
   -6.4816   -3.7636    0.0000 O   0  0
   -7.7832   -3.0181    0.0000 C   0  0  2  0  0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0  2  0  0  0
   -7.7988    1.4819    0.0000 O   0  0
   -5.2007    1.4909    0.0000 C   0  0  1  0  0  0
   -5.2060    2.9909    0.0000 O   0  0
   -9.0803   -3.7729    0.0000 C   0  0
  -10.4348   -3.1587    0.0000 S   0  0
  -11.4329   -4.2785    0.0000 C   0  0
  -10.6764   -5.5737    0.0000 C   0  0
   -9.2107   -5.2545    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 21  1  0
 31 32  1  1
 26 33  1  1
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  2  0
 19 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  2  0
 44 45  1  0
 45 46  2  0
 46 12  1  0
 46 38  1  0
M  END
> <name>
CCI_2022

> <id>
30837

> <plate>
HYCPK24638

> <well>
D17

> <supplier_cmpd_name>
Teniposide

> <ctcr_id>
6350

> <supplier_cmpd_id>
HY-13761

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@H](OC5[C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27

> <pd_targets>
{TOP2A,TOP2B,ABCC4,ABCC3,RORC,NCOA3,GAA,ATM}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Epigenetic regulator",Isomerase,"Primary active transporter","Nuclear receptor",Writer,Hydrolase,Kinase,"ATP-binding cassette","Nuclear hormone receptor sub
family 1","Histone acetyltransferase","Protein Kinase","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","SRC family","Atypical protein kinase group","Nuclear hormone receptor subfamily 
1 group F member 3","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","DNA topoisomerases","Nuclear hormone receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","
ABCC subfamily","1F. Retinoic acid-related orphans","2.3.1.48 Histone acetyltransferases (HATs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Cell Cycle","Gene expression (Transcription)",Disease,"Platelet activation","signaling and aggregation","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Diseas
es of metabolism","Cell Cycle Checkpoints","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Regulation of
 lipid metabolism by PPARalpha","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Platelet degranulation","Bile acid and bile salt metabolism","G0 and Early G1","Transcriptional reg
ulation by RUNX3","PPARA activates gene expression","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Recycling of bile acids and salts","Transcription of E2F targets under negat
ive control by DREAM complex","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradati
on of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{teniposide,"Teniposide (USAN)",Spectrum_001549,Spectrum001549,Spectrum-001549,"Spectrum 001549",SpecPlus_000792,SpecPlus000792,SpecPlus-000792,"SpecPlus 000792",Spectrum2_001647,Spectrum2001647,Spect
rum2-001647,"Spectrum2 001647",Spectrum3_001898,Spectrum3001898,Spectrum3-001898,"Spectrum3 001898",Spectrum4_000585,Spectrum4000585,Spectrum4-000585,"Spectrum4 000585",Spectrum5_001111,Spectrum500111
1,Spectrum5-001111,"Spectrum5 001111",BSPBio_003436,BSPBio003436,BSPBio-003436,"BSPBio 003436",KBioGR_001050,KBioGR001050,KBioGR-001050,"KBioGR 001050",KBioSS_002029,KBioSS002029,KBioSS-002029,"KBioSS
 002029",DivK1c_006888,DivK1c006888,DivK1c-006888,"DivK1c 006888",SPECTRUM1504094,SPBio_001773,SPBio001773,SPBio-001773,"SPBio 001773",CHEMBL3039470,CHEBI:91649,KB,1504094,TENIPOSIDE}

> <pdid>
PD001289

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{6708778}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
M  END
> <name>
CCI_2022

> <id>
30838

> <plate>
HYCPK24642

> <well>
E12

> <supplier_cmpd_name>
6-Thioguanine

> <ctcr_id>
11333

> <supplier_cmpd_id>
HY-13765

> <smiles>
c1nc2c([nH]1)c(=S)nc([nH]2)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Thioguanine,6Thioguanine,thioguanine,154-42-7,154427,Tioguanine,2-Amino-6-mercaptopurine,2Amino6mercaptopurine,6-Mercaptoguanine,6Mercaptoguanine,Tioguanin,Tabloid,Lanvis,2-Amino-6-purinethiol,2Ami
no6purinethiol,"2-Amino 6MP","2Amino 6MP",2-Aminopurin-6-thiol,2Aminopurin6thiol,2-Aminopurine-6-thiol,2Aminopurine6thiol,2-Aminopurine-6(1H)-thione,2Aminopurine6(1H)thione,"Wellcome U3B",6-Mercap,6Me
rcap,T3089,T2A2537,Thioguanine,Guanine}

> <pdid>

> <targets>
{DNMT1}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{2723601}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
CCI_2022

> <id>
30839

> <plate>
HYCPK24634

> <well>
B21

> <supplier_cmpd_name>
Tirapazamine

> <ctcr_id>
13262

> <supplier_cmpd_id>
HY-13767

> <smiles>
Nc1nn(=O)c2ccccc2n1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TIRAPAZAMINE,27314-97-2,27314972,"3-Aminobenzo(e)(1,2,4)triazine 1,4-dioxide","3Aminobenzo(e)(1,2,4)triazine 1,4dioxide","1,2,4-Benzotriazin-3-amine, 1,4-dioxide","1,2,4Benzotriazin3amine, 1,4dioxide
","3-Amino-1,2,4-benzotriazine 1,4-dioxide","3Amino1,2,4benzotriazine 1,4dioxide",Win-59075,Win59075,"WIN 59075","SR 4233",SR-4233,SR4233,"3-Amino-1,2,4-benzotriazine-1,4-dioxide","3Amino1,2,4benzotri
azine1,4dioxide",UNII-1U,UNII1U,T4434,Tirapazamine}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135413511}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    5.0987   -5.2852    0.0000 Cl  0  5
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -4.9332   -9.4862    0.0000 C   0  0
   -5.5417  -10.8581    0.0000 N   0  0
   -7.0331  -11.0180    0.0000 C   0  0
   -4.6579  -12.0701    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -3.1693  -11.9101    0.0000 O   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  3
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11  4  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 16  1  0
 14 31  1  0
 31 10  1  0
 31 32  2  0
M  CHG  2   1  -1  29   1
M  END
> <name>
CCI_2022

> <id>
30840

> <plate>
HYCPK24638

> <well>
D19

> <supplier_cmpd_name>
Topotecan (Hydrochloride)

> <ctcr_id>
4742

> <supplier_cmpd_id>
HY-13768A

> <smiles>
[Cl-].CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5[nH+]c34)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC609699,"TOPOTECAN HYDROCHLORIDE",119413-54-6,119413546,"Topotecan Hcl",Hycamtin,"Topotecan (Hydrochloride)","Nogitecan hydrochloride","SK&F S-104864-A","SK&F S104864A","NSC 609699",UNII-956S425ZCY
,UNII956S425ZCY,"Topotecan hydrochloride (USAN)",NSC-609699,956S425ZCY,609699,S1231,SAM001246651,"Topotecan hydrochloride",topotecan,CPD000466344}

> <pdid>

> <targets>
{Apoptosis,Autophagy,Topoisomerase}

> <classes>
{Topoisomerase I Inhibitors,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{57525346,11972519,60699}

$$$$
CCI_2022
  SciTegic11012413012D

 17 15  0  0  0  0            999 V2000
    8.3882   -2.2130    0.0000 Cl  0  0
    5.8882   -2.2130    0.0000 Cl  0  0
    3.3874   -4.6783    0.0000 N   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.2833   -6.2019    0.0000 N   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7533   -0.1515    0.0000 S   0  0
   -5.1816    0.3093    0.0000 C   0  0
   -6.2949   -0.6960    0.0000 N   0  0
   -5.4961    1.7759    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17  8  1  0
M  END
> <name>
CCI_2022

> <id>
30841

> <plate>
HYCPK24634

> <well>
D3

> <supplier_cmpd_name>
TPT-260 (Dihydrochloride)

> <ctcr_id>
14096

> <supplier_cmpd_id>
HY-13769A

> <smiles>
Cl.Cl.NC(=N)SCc1ccc(CSC(=N)N)s1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC55712,"TPU-260 Dihydrochloride",HY-13769A,"TPT-260 (Dihydrochloride)","TPT-260 (Dihydrochloride)"}

> <pdid>
PD050584

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 55  0  0  1  0            999 V2000
   11.6876   -0.2781    0.0000 C   0  0
   10.3530    0.4064    0.0000 C   0  0
    9.0916   -0.4068    0.0000 C   0  0
    7.7561    0.2782    0.0000 C   0  0
    6.4947   -0.5351    0.0000 C   0  0
    6.5688   -2.0333    0.0000 O   0  0
    5.1593    0.1499    0.0000 O   0  0
    3.8979   -0.6634    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    2.4885    1.5197    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6129    7.4958    0.0000 N   0  0
    1.3146    8.2488    0.0000 C   0  0
    0.0143    7.5010    0.0000 O   0  0
    1.3167    9.7496    0.0000 C   0  0
    0.0192   10.5023    0.0000 F   0  0
    1.3195   11.2496    0.0000 F   0  0
    2.6171   10.4974    0.0000 F   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 C   0  0
    2.6004    2.9949    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -7.7974    3.0008    0.0000 O   0  0
   -9.0975    3.7489    0.0000 C   0  0
   -9.0933    0.7499    0.0000 C   0  0
   -9.0933   -0.7501    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 18 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 16  1  0
 14 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 37  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 34  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 31  1  0
 50 51  1  0
 51 11  1  0
M  END
> <name>
CCI_2022

> <id>
30842

> <plate>
HYCPK24642

> <well>
J14

> <supplier_cmpd_name>
Valrubicin

> <ctcr_id>
5987

> <supplier_cmpd_id>
HY-13772

> <smiles>
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1

> <pd_targets>
{ABCC2,ABCB11,ABCC3,ABCC4,TOP2A}

> <pathway_gtopdb>
{Transporter,Enzyme,"Other nuclear protein","Primary active transporter",Isomerase,"ATP-binding cassette","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","DNA topoisomerases","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Disease,Metabolism,Hemostasis,"Cell Cycle","Disorders of transmembrane transporters","Metabolism of lipids","Platelet activation","signaling and aggregation",Mitotic,"ABC transporter disorders","Meta
bolism of steroids","Response to elevated platelet cytosolic Ca2+","Mitotic G1 phase and G1/S transition","Defective ABCC2 causes DJS","Bile acid and bile salt metabolism","Platelet degranulation","G0
 and Early G1","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Transcription of E2F targets under negative control by DREAM complex","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"DNA inhibitor","topoisomerase inhibitor"}

> <synonyms>
{N-Trifluoroacetyladriamycin-14-valerate,NTrifluoroacetyladriamycin14valerate,"N Trifluoroacetyladriamycin 14 valerate","AD 32",Trifluoroacetyladriamycin-14-valerate,Trifluoroacetyladriamycin14valerat
e,"Trifluoroacetyladriamycin 14 valerate",MLS,246131,"NSC 246131",Valrubicin}

> <pdid>
PD004090

> <targets>
{Antibiotic,PKC}

> <classes>
{Topoisomerase II Inhibitors,Anti-infection,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{41744}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 N   0  0
    2.5695   -3.2573    0.0000 C   0  0
    3.0115   -4.6916    0.0000 C   0  0
    1.9916   -5.7915    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -2.4793    3.4197    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -3.7193    4.2650    0.0000 C   0  0
   -5.0718    3.6164    0.0000 C   0  0
   -6.3099    4.4634    0.0000 C   0  0
   -6.1954    5.9590    0.0000 C   0  0
   -4.8429    6.6077    0.0000 C   0  0
   -3.6049    5.7607    0.0000 C   0  0
   -7.4324    6.8089    0.0000 C   0  0
   -8.7860    6.1626    0.0000 O   0  0
   -7.3157    8.3052    0.0000 N   0  0
   -8.4568    9.2591    0.0000 C   0  0
   -7.8809   10.6442    0.0000 C   0  0
   -6.3857   10.5245    0.0000 C   0  0
   -6.0374    9.0655    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 13 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 10  1  0
M  END
> <name>
CCI_2022

> <id>
30843

> <plate>
HYCPK24637

> <well>
H14

> <supplier_cmpd_name>
Motolimod

> <ctcr_id>
12765

> <supplier_cmpd_id>
HY-13773

> <smiles>
CCCN(CCC)C(=O)C1=Cc2c(cc(cc2)c2ccc(cc2)C(=O)N2CCCC2)N=C(N)C1

> <pd_targets>
{TLR8}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade"}

> <broad_targets>
{TLR8}

> <broad_moa>
{"toll-like receptor agonist"}

> <synonyms>
{Motolimod,926927-61-9,926927619,VTX-2337,VTX2337,"Motolimod (VTX-2337)","Motolimod (VTX2337)",VTX-378,VTX378,UNII-WP6PY72ZH3,UNIIWP6PY72ZH3,"VTX 2337",WP6PY72ZH3,"Motolimod (USAN:INN)","Motolimod (US
AN/INN)",SCHEMBL254984,GTPL9026,CHEMBL3301618,DTXSID10239107,BCP16667,EX-A1102,EXA1102,MFCD28044318,NSC777447,s7161,T6898}

> <pdid>
PD047346

> <targets>
{TLR8,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{16049404}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -6.4667   -5.2605    0.0000 N   0  0
   -7.7607   -6.0192    0.0000 C   0  0
   -7.7507   -7.5192    0.0000 C   0  0
   -6.4467   -8.2605    0.0000 O   0  0
   -5.1527   -7.5019    0.0000 C   0  0
   -5.1627   -6.0019    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 14 28  2  0
 28 10  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
CCI_2022

> <id>
30844

> <plate>
HYCPK24645

> <well>
N4

> <supplier_cmpd_name>
XL019

> <ctcr_id>
2143

> <supplier_cmpd_id>
HY-13775

> <smiles>
O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)C5CCCN5

> <pd_targets>
{JAK3,JAK2,JAK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Interferon Signaling","Interleukin-2 family signaling","
G1 Phase","Antiviral mechanism by IFN-stimulated genes","Interleukin-15 signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism"}

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{XL-019,XL019,945750-13-0,945750130,SCHEMBL4379072,CHEMBL3545328,HMS3652B18,HMS3673G21,BCP07987,BCP29586,NSC772887,"XL019;XL 019",AKOS026750648,ACN-029574,ACN029574,NSC-772887,NCGC00389508-02,NCGC0038
950802,AK313372,DA-40240,DA40240,AB0213799,FT-0773898,FT0773898,T3072,S7036}

> <pdid>
PD010645

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{57990770}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -5.1928   -3.0062    0.0000 C   0  0
   -6.4919   -3.7562    0.0000 O   0  0
   -5.1933   -1.5054    0.0000 C   0  0
   -6.4921   -0.7550    0.0000 F   0  0
   -3.8943   -0.7554    0.0000 F   0  0
   -5.1931   -0.0054    0.0000 F   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -3.8756   -9.7579    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -6.4892   -5.2670    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
  7 25  2  0
 25  3  1  0
M  END
> <name>
CCI_2022

> <id>
30845

> <plate>
HYCPK24640

> <well>
E4

> <supplier_cmpd_name>
J-147

> <ctcr_id>
16086

> <supplier_cmpd_id>
HY-13779

> <smiles>
COc1cccc(\C=N\N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13779,J-147,J-147}

> <pdid>
PD012900

> <targets>
{Dopamine Transporter,Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 47  0  0  1  0            999 V2000
   11.4990    2.8637    0.0000 *   0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1901    2.5061    0.0000 O   0  0
   -7.1015    3.6985    0.0000 P   0  0  1  0  0  0
   -5.6140    3.8919    0.0000 O   0  0
   -8.5902    3.5080    0.0000 N   0  0
   -9.1705    2.1239    0.0000 C   0  0  1  0  0  0
   -8.2621    0.9303    0.0000 C   0  0
  -10.6592    1.9335    0.0000 C   0  0
  -11.5676    3.1272    0.0000 O   0  0
  -11.2395    0.5494    0.0000 O   0  0
  -12.7282    0.3590    0.0000 C   0  0
  -13.3081   -1.0244    0.0000 C   0  0
  -13.6366    1.5526    0.0000 C   0  0
   -6.5252    5.0844    0.0000 O   0  0
   -7.4366    6.2768    0.0000 C   0  0
   -6.8627    7.6627    0.0000 C   0  0
   -7.7759    8.8527    0.0000 C   0  0
   -9.2631    8.6568    0.0000 C   0  0
   -9.8370    7.2710    0.0000 C   0  0
   -8.9238    6.0810    0.0000 C   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 O   0  0
   -5.0460   -2.3579    0.0000 C   0  0  2  0  0  0
   -3.7132   -3.0461    0.0000 C   0  0
   -6.3312   -3.1314    0.0000 F   0  0
    7.6990    4.3637    0.0000 O   0  0
    7.6990    2.8637    0.0000 S   0  0
    6.3997    2.1142    0.0000 O   0  0
    8.9983    2.1142    0.0000 O   0  0
    7.6990    1.3637    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 19 18  1  1
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 16 37  1  0
 37 38  1  6
 37 39  1  0
 39 14  1  0
 39 40  1  1
 39 41  1  0
 42 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
A    1
\s1/2
M  END
> <name>
CCI_2022

> <id>
30846

> <plate>
HYCPK24636

> <well>
B12

> <supplier_cmpd_name>
AT-527

> <ctcr_id>
14467

> <supplier_cmpd_id>
HY-137958

> <smiles>
['\s1/2'].CNc1nc(N)nc2c1ncn2[C@@H]3O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AT-527,HY-137958,"Bemnifosbuvir (hemisulfate)",AT-527}

> <pdid>
PD133949

> <targets>
{HCV,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1901    2.5061    0.0000 O   0  0
   -7.1015    3.6985    0.0000 P   0  0
   -7.6794    2.3143    0.0000 O   0  0
   -8.5902    3.5080    0.0000 N   0  0
   -9.1705    2.1239    0.0000 C   0  0  1  0  0  0
   -8.2621    0.9303    0.0000 C   0  0
  -10.6592    1.9335    0.0000 C   0  0
  -11.5676    3.1272    0.0000 O   0  0
  -11.2395    0.5494    0.0000 O   0  0
  -12.7282    0.3590    0.0000 C   0  0
  -13.3081   -1.0244    0.0000 C   0  0
  -13.6366    1.5526    0.0000 C   0  0
   -6.5252    5.0844    0.0000 O   0  0
   -7.4366    6.2768    0.0000 C   0  0
   -6.8627    7.6627    0.0000 C   0  0
   -7.7759    8.8527    0.0000 C   0  0
   -9.2631    8.6568    0.0000 C   0  0
   -9.8370    7.2710    0.0000 C   0  0
   -8.9238    6.0810    0.0000 C   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 O   0  0
   -5.0460   -2.3579    0.0000 C   0  0  2  0  0  0
   -3.7132   -3.0461    0.0000 C   0  0
   -6.3312   -3.1314    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 15 36  1  0
 36 37  1  6
 36 38  1  0
 38 13  1  0
 38 39  1  1
 38 40  1  0
M  END
> <name>
CCI_2022

> <id>
30847

> <plate>
HYCPK24636

> <well>
L14

> <supplier_cmpd_name>
AT-511

> <ctcr_id>
14570

> <supplier_cmpd_id>
HY-137958A

> <smiles>
CNc1nc(N)nc2c1ncn2[C@@H]3O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AT-511,HY-137958A,Bemnifosbuvir,AT-511}

> <pdid>
PD133949

> <targets>
{HCV,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    3.7321    3.9067    0.0000 C   0  0
    4.4888    2.6116    0.0000 O   0  0
    3.7459    1.3075    0.0000 C   0  0
    4.5007    0.0113    0.0000 C   0  0
    3.7556   -1.2906    0.0000 C   0  0
    2.2556   -1.2961    0.0000 N   0  0
    1.5007    0.0000    0.0000 C   0  0
    2.2459    1.3019    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7526    1.2945    0.0000 C   0  0
   -2.2578    1.2945    0.0000 C   0  0
   -3.0105    0.0000    0.0000 C   0  0
   -3.7631   -1.2945    0.0000 C   0  0
   -5.2683   -1.2945    0.0000 C   0  0
   -6.0209    0.0000    0.0000 C   0  0
   -5.2683    1.2945    0.0000 N   0  0
   -6.0213    2.5928    0.0000 C   0  0
   -7.5221    2.5908    0.0000 C   0  0
   -8.3780    1.3745    0.0000 C   0  0
   -9.8061    1.8334    0.0000 N   0  0
   -9.8107    3.3326    0.0000 C   0  0
  -10.9286    4.3327    0.0000 C   0  0
  -10.6215    5.8009    0.0000 C   0  0
   -9.1964    6.2690    0.0000 C   0  0
   -8.0785    5.2690    0.0000 C   0  0
   -8.3856    3.8007    0.0000 C   0  0
   -3.7631    1.2945    0.0000 C   0  0
   -3.0150    2.5947    0.0000 O   0  0
   -2.2578   -1.2945    0.0000 C   0  0
   -0.7526   -1.2945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 26 21  1  0
 16 27  1  0
 27 12  1  0
 27 28  2  0
 12 29  1  0
 29 30  1  0
 30  9  1  0
M  END
> <name>
CCI_2022

> <id>
30848

> <plate>
HYCPK24637

> <well>
A8

> <supplier_cmpd_name>
IPSU

> <ctcr_id>
14634

> <supplier_cmpd_id>
HY-13796

> <smiles>
COc1ccnc(n1)N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13796,IPSU,IPSU}

> <pdid>
PD069422

> <targets>
{Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8788   -1.4412    0.0000 C   0  0
    4.8834   -2.5550    0.0000 C   0  0
    4.3416   -0.0143    0.0000 C   0  0
    5.3458   -1.1283    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17  8  1  0
 17 11  1  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <name>
CCI_2022

> <id>
30849

> <plate>
HYCPK24639

> <well>
O11

> <supplier_cmpd_name>
PP1

> <ctcr_id>
4913

> <supplier_cmpd_id>
HY-13804

> <smiles>
Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C

> <pd_targets>
{PDGFRA,CSNK1D,CSK,CDC42BPA,FLT3,ABL1,BLK,EPHA2,CLK4,SRC,NTRK3,FRK,LIMK1,KIT,INSR,EGFR,KDR,FYN,PRKACA,RPS6KB1,MTOR,LCK,MAPK9,KDM4E,AMPC,RET,CLK2,MAP3K20,LYN,BTK,NTRK2,FGFR3,HTT,RORC,CSNK1A1,MARK2,FLT1
,ERBB4,TEK,ROCK2,WNK1,RPS6KA3,PLK4,RIPK2,CSF1R,AKT3,ERBB2,PRKD3,SLK,YES1,AURKB,LMNA,TAOK1,SRMS,PTK6,FLT4,HPGD,RPL19A,PRKD2,ROCK1,MAPK14,STK3,ALDH1A1,MAP4K4,IRAK4,FGFR1,ROS1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Other nuclear protein",Kinase,Eraser,Hydrolase,"Nuclear receptor",Oxidoreductase,"Protein Kinase","Lysine demethylase","Nu
clear hormone receptor subfamily 1","TK protein kinase group","CK1 protein kinase group","AGC protein kinase group","CMGC protein kinase group","TKL protein kinase group","Atypical protein kinase grou
p","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","Tyrosine protein kinase PDGFR family"
,"CK1 protein kinase CK1 family","Tyrosine protein kinase Csk family","AGC protein kinase DMPK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Tyrosine protein kinas
e Eph family","CMGC protein kinase CLK family","Tyrosine protein kinase Trk family","TKL protein kinase LISK family","Tyrosine protein kinase InsR family","Tyrosine protein kinase EGFR family","Tyrosi
ne protein kinase VEGFR family","AGC protein kinase PKA family","AGC protein kinase RSK family","Atypical protein kinase PIKK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Ret fam
ily","TKL protein kinase MLK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase FGFR family","Nuclear hormone receptor subfamily 1 group F member 3","CAMK protein kinase CAMK1 famil
y","Tyrosine protein kinase Tie family","Other protein kinase Wnk family","Other protein kinase PLK family","TKL protein kinase RIPK family","AGC protein kinase AKT family","CAMK protein kinase PKD fa
mily","STE protein kinase STE20 family","Other protein kinase AUR family","TKL protein kinase IRAK family","Tyrosine protein kinase Sev family","AGC protein kinase GEK subfamily","TKL protein kinase L
IMK subfamily","Tyrosine protein kinase SrcA","AGC protein kinase p70 subfamily","Atypical protein kinase FRAP subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase MLK subfamily","CAMK p
rotein kinase MARK subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase RSK subfamily","STE protein kinase SLK subfamily","STE protein kinase TAO subfamily","Tyrosine protein kinase Srm"
,"CMGC protein kinase p38 subfamily","STE protein kinase MST subfamily","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Receptor kinases","CK1: Casein kinase 1","AGC: Containi
ng PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CAMK: Calcium/calmodulin-dependent protein kin
ases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Prostaglandin synthases","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","DMPK family","CLK family","TKL: Tyrosine kina
se-like","Protein kinase A (PKA) family","RSK family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Mitogen-activated protein kinases (MAP kinases)","CAMK-like (CAMKL) family","Othe
r protein kinases","Akt (Protein kinase B","PKB) family","Protein kinase D (PKD) family","STE20 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","GEK subfamily","LIM 
domain kinase (LISK) family","p70 subfamily","FRAP subfamily","JNK subfamily","Mixed Lineage Kinase (MLK) family","MARK subfamily","Rho kinase","Wnk family","RSK subfamily","Polo-like kinase (PLK) fam
ily","Receptor interacting protein kinase (RIPK) family","SLK subfamily","Aurora kinase (Aur) family","TAO subfamily","p38 subfamily","MST subfamily","MSN subfamily","Interleukin-1 receptor-associated
 kinase (IRAK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Csk family","Abl family","Src family","Type XIII RTKs: Ephrin receptor family","Type VII RTKs: Neurotrophin receptor/Trk 
family","LIMK subfamily","Type II RTKs: Insulin receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"
,"Type XIV RTKs: RET","MLK subfamily","Tec family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle","Signal Transduction","Gene expression (Transcription)","Developmental Biology","Immune System","Neuronal System","Transport of small molecules",Metabolism,"Cellular responses to
 external stimuli","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcrip
tion","Nervous system development","Intracellular signaling by second messengers","Signaling by GPCR","MTOR signalling","Innate Immune System","Transmission across Chemical Synapses","MAPK family sign
aling cascades","Ion channel transport","Metabolism of lipids","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hippo","Biological oxidations","Cellular responses to stress","Signaling by PD
GFR in disease","Mitotic G2-G2/M phases","Oncogenic MAPK signaling","Signaling by Insulin receptor","Leishmania infection","Generic Transcription Pathway","Axon guidance","Signaling by NTRKs","PIP3 ac
tivates AKT signaling","Signaling by KIT in disease","GPCR downstream signalling","Signaling by VEGF","HIV Infection","mTORC1-mediated signalling","Toll-like Receptor Cascades","Signaling by FGFR in d
isease","Signaling by WNT in cancer","Neurotransmitter receptors and postsynaptic signal transmission","MAPK1/MAPK3 signaling","Stimuli-sensing channels","Sphingolipid metabolism","M Phase","Signaling
 by PTK6","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular Senescence","Drug resistance of PDGFR 
mutants","G2/M Transition","Signaling by RAS mutants","Insulin receptor signalling cascade","Parasite infection","Transcriptional regulation by RUNX1","EPH-Ephrin signaling","Signaling by NTRK1 (TRKA)
","Signaling by NTRK3 (TRKC)","PTEN Regulation","Semaphorin interactions","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","G alpha (q) signalling events","VEGFA-VEGFR2 P
athway","Host Interactions of HIV factors","Transcriptional Regulation by TP53","Toll Like Receptor 5 (TLR5) Cascade","RET signaling","Leishmania parasite growth and survival","Signaling by FGFR3 in d
isease","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Signaling by AMER1 mutants","VEGF ligand-receptor interactions","Activation of NMDA receptors and postsynaptic even
ts","RAF/MAP kinase cascade","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Mitotic Metaphase and Anaphase","PTK6 Down-Regulation","G1 Phase","Biosynthesis of DHA-derived S
PMs","Ethanol oxidation","Oxidative Stress Induced Senescence","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR1 in disease","Imatinib-resistant PDGFR mutants","Centrosome maturation","Signali
ng downstream of RAS mutants","IRS-mediated signalling","Leishmania phagocytosis","RUNX1 regulates transcription of genes involved in BCR signaling","EPHA-mediated growth cone collapse","Signalling to
 ERKs","Activated NTRK3 signals through PI3K","Regulation of PTEN stability and activity","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signa
ling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","MyD88 casca
de initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Activation of TRKA receptors","Signaling by FGFR3 point mutants in cancer","Regulation of MECP2 e
xpression and activity","RUNX3 Regulates Immune Response and Cell Migration","Truncations of AMER1 destabilize the destruction complex","VEGF binds to VEGFR leading to receptor dimerization","Post NMD
A receptor activation events","Mitotic Anaphase","Cyclin D associated events in G1","Biosynthesis of D-series resolvins","Toll Like Receptor TLR6:TLR2 Cascade","FGFR1 mutant receptor activation","Loss
 of proteins required for interphase microtubule organization from the centrosome","PI3K Cascade","FCGR3A-mediated phagocytosis","Signalling to RAS","Sema4D induced cell migration and growth-cone coll
apse","EGFR Transactivation by Gastrin","Nef and signal transduction","Regulation of TP53 Expression and Degradation","Nef-mediates down modulation of cell surface receptors by recruiting them to clat
hrin adapters","MAP kinase activation","FCGR3A-mediated IL10 synthesis","NGF-independant TRKA activation","FGFR3 mutant receptor activation","Long-term potentiation","Separation of Sister Chromatids",
"Nuclear Envelope (NE) Reassembly","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Signaling by activated point mutants of FGFR1","Loss of Nlp from mitotic centrosomes","p38MAPK events","Regu
lation of TP53 Degradation","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated point mutants of FGFR3","activated TAK1 mediates p38 MAPK 
activation","Initiation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
{HCK,RET}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{172889-26-8,172889268,PP1,"PP 1","1-(tert-Butyl)-3-(p-tolyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine","1(tertButyl)3(ptolyl)1Hpyrazolo(3,4d)pyrimidin4amine","1-tert-butyl-3-(4-methylphenyl)-1h-pyrazolo(3
,4-d)pyrimidin-4-amine","1tertbutyl3(4methylphenyl)1hpyrazolo(3,4d)pyrimidin4amine","1-ter-butyl-3-p-tolyl-1h-pyrazolo(3,4-d)pyrimidin-4-ylamine","1terbutyl3ptolyl1hpyrazolo(3,4d)pyrimidin4ylamine",CH
EMBL306380,1-tert-butyl-3-,1tertbutyl3,T6196,1397,EI-275,S7060}

> <pdid>
PD008408

> <targets>
{Src,"Src family",Apoptosis}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1400}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    6.4540  -12.7606    0.0000 C   0  0
    5.1560  -12.0088    0.0000 N   0  0
    3.8547  -12.7565    0.0000 C   0  0
    2.5560  -12.0043    0.0000 C   0  0
    1.2544  -12.7497    0.0000 C   0  0
   -0.0421  -11.9952    0.0000 C   0  0
   -0.0368  -10.4952    0.0000 C   0  0
   -1.3333   -9.7407    0.0000 C   0  0
    1.2648   -9.7497    0.0000 C   0  0
    1.2731   -8.2489    0.0000 N   0  0
    2.5765   -7.5048    0.0000 C   0  0
    3.8716   -8.2615    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5612  -10.5043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  1  0
 32 33  2  0
 33 18  1  0
 16 34  1  0
 34 35  2  0
 35 13  1  0
  9 36  2  0
 36  4  1  0
M  END
> <name>
CCI_2022

> <id>
30850

> <plate>
HYCPK24645

> <well>
H12

> <supplier_cmpd_name>
BMS-833923

> <ctcr_id>
6097

> <supplier_cmpd_id>
HY-13809

> <smiles>
CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(c4ccccc4)c5ccccc5n3)cc2)c1

> <pd_targets>
{SMO}

> <pathway_gtopdb>
{"Membrane receptor","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{"Organelle biogenesis and maintenance","Cilium Assembly","Cargo trafficking to the periciliary membrane","BBSome-mediated cargo-targeting to cilium"}

> <broad_targets>
{SMO}

> <broad_moa>
{"smoothened receptor antagonist"}

> <synonyms>
{MS83392,BMS-833923,BMS833923,1059734-66-5,1059734665,"BMS 833923",XL139,"XL 139",XL-139,UNII-41J7ZJ239R,UNII41J7ZJ239R,"BMS-833923 (XL-139)","BMS833923 (XL139)",41J7ZJ239R,C30H27N5O,"BMS-833923 free 
base anhydrous","BMS833923 free base anhydrous","XL139 mesylate",GTPL8202,SCHEMBL4138073,CHEMBL3545403,EX-A789,EXA789,HMS3653O09,AOB87352,T2299,S7138}

> <pdid>
PD010603

> <targets>
{Hedgehog/Smoothened,Apoptosis,Smo}

> <classes>
{GPCR & G Protein,Apoptosis,Stem Cell/Wnt}

> <pubchem_cids>
{57662985}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
   10.3003   -1.1250    0.0000 I   0  5
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  3
    6.4964    0.7591    0.0000 C   0  0
    7.7966    0.0115    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
30851

> <plate>
HYCPK24640

> <well>
G22

> <supplier_cmpd_name>
±-NETA

> <ctcr_id>
15173

> <supplier_cmpd_id>
HY-138097

> <smiles>
[I-].C[N+](C)(C)CCC(=O)c1cccc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138097,±-NETA,±-NETA}

> <pdid>
PD076573

> <targets>
{AChE,Aldehyde Dehydrogenase (ALDH),Apoptosis}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3253    1.1905    0.0000 N   0  0
   -6.1992   -0.0286    0.0000 C   0  0
   -5.3098   -1.2365    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -4.0409   -2.2431    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.8043    2.6128    0.0000 C   0  0
   -4.8986    3.8026    0.0000 C   0  0
   -5.4788    5.1858    0.0000 C   0  0
   -6.9669    5.3750    0.0000 C   0  0
   -7.8747    4.1809    0.0000 C   0  0
   -7.2945    2.7977    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15  5  1  0
 15 16  2  0
 16  2  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
30852

> <plate>
HYCPK24642

> <well>
L7

> <supplier_cmpd_name>
Blebbistatin

> <ctcr_id>
6559

> <supplier_cmpd_id>
HY-13813

> <smiles>
Cc1ccc2N=C3N(CCC3(O)C(=O)c2c1)c4ccccc4

> <pd_targets>
{KMT2A,MEN1,CYP3A4,CYP2C9,CYP2D6,CYP2C19,MAPT,RORC,CYP1A2}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain,Enzyme,"Other cytosolic protein","Transcription factor","Cytochrome P450","Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear h
ormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Cytochrome P
450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Biosynthesis o
f specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis 
of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of maresins",Xenobiotics,
"Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Aromatic a
mines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{)BLEBBISTATI,KBio3_000388,KBio3000388,KBio3-000388,"KBio3 000388",Bio1_000341,Bio1000341,Bio1-000341,"Bio1 000341",Blebbistatin,(+/-)-Blebbistatin,(+/)Blebbistatin,674289-55-5,674289555,CHEBI:75379,"
3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo(2,3-b)quinolin-4-one","3ahydroxy6methyl1phenyl2,3dihydropyrrolo(2,3b)quinolin4one",CHEMBL1328324,1-Phenyl-1,1Phenyl1,2,3,4-tetrahydro-4-hydroxypyrrolo(2
.3-b)-7-methylquinolin-4-,4tetrahydro4hydroxypyrrolo(2.3b)7methylquinolin4,T6038,1760,S7099,(-)-Blebbistatin}

> <pdid>
PD003595

> <targets>
{ATPase,Myosin}

> <classes>
{Transmembrane Transporters,Cytoskeleton}

> <pubchem_cids>
{3476986}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1970   -0.0064    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6040   -4.4975    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  6 10  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
M  END
> <name>
CCI_2022

> <id>
30853

> <plate>
HYCPK24638

> <well>
F3

> <supplier_cmpd_name>
PR-619

> <ctcr_id>
11446

> <supplier_cmpd_id>
HY-13814

> <smiles>
Nc1nc(N)c(SC#N)cc1SC#N

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{"DUB inhibitor"}

> <synonyms>
{R61,PR-619,PR619,2645-32-1,2645321,"3,5-dithiocyanatopyridine-2,6-diamine","3,5dithiocyanatopyridine2,6diamine","PR 619","(2,6-diamino-5-thiocyanatopyridin-3-yl) thiocyanate","(2,6diamino5thiocyanato
pyridin3yl) thiocyanate","2,6-Diamino-3,5-dithiocyanopyridine","2,6Diamino3,5dithiocyanopyridine","Thiocyanic acid, 2,6-diamino-3,5-pyridinediyl ester","Thiocyanic acid, 2,6diamino3,5pyridinediyl este
r","Thiocyanic acid",C,C'-(2,C'(2,6-diamino-,6diamino,T1862}

> <pdid>
PD010608

> <targets>
{JOSD2,SENP6 core,UCH-L3,USP4,USP8,Apoptosis,Autophagy,Deubiquitinase}

> <classes>
{Ubiquitination,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2817763}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2951   -5.2547    0.0000 O   0  0
    1.2956   -3.7547    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    5.1887   -6.0105    0.0000 O   0  0
    2.5909   -6.0056    0.0000 O   0  5
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -7.7963   -1.5026    0.0000 Cl  0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -2.6152    7.4995    0.0000 Cl  0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  CHG  2   5   1   7  -1
M  END
> <name>
CCI_2022

> <id>
30854

> <plate>
HYCPK24640

> <well>
I22

> <supplier_cmpd_name>
JKE-1674

> <ctcr_id>
15194

> <supplier_cmpd_id>
HY-138153

> <smiles>
O\N=C(/C[N+](=O)[O-])\C(=O)N1CCN(CC1)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138153,JKE-1674,JKE-1674}

> <pdid>
PD131026

> <targets>
{Ferroptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  9 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
30855

> <plate>
HYCPK24643

> <well>
J9

> <supplier_cmpd_name>
NU6027

> <ctcr_id>
4066

> <supplier_cmpd_id>
HY-13816

> <smiles>
Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1

> <pd_targets>
{AMPC,CDK2,RORC,CCNA1,CCNA2,CDK1,CCNB1,KMT2A,MEN1,DYRK1A,MTOR,ATR,CCNB2,CCNB3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Hydrolase,Kinase,"Nuclear receptor",Reader,"Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"CMGC protein kinase group","Nuclea
r hormone receptor subfamily 1 group F","Atypical protein kinase group","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase DYRK family","Atyp
ical protein kinase PIKK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans",Atypical,"Cyclin-dependent kinase (CDK) family
","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","CDK1 subfamily","Dyrk1 subfamily","FRAP subfamily","AT
R subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","DNA Repair","RNA Polymerase II Transcription",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Regulation of mitotic cell cycl
e","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","APC/C-mediated degradation of cell cycle proteins","G0 
and Early G1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Activation of APC/C and 
APC/C:Cdc20 mediated degradation of mitotic proteins","HDR through Homologous Recombination (HRR)","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic proteins
","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic p
hase of homologous DNA pairing and strand exchange","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CCNA2,CDK2}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{NU6027,220036-08-8,220036088,"220036 08 8","NU 6027","6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine","6(cyclohexylmethoxy)5nitrosopyrimidine2,4diamine","6 (cyclohexylmethoxy) 5 nitrosopyrimid
ine 2,4 diamine",NU-6027,6-CYCLOHEXYLMETHYLOXY-5,6CYCLOHEXYLMETHYLOXY5,S7114}

> <pdid>
PD004516

> <targets>
{CDK,ATM/ATR}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{398148}

$$$$
CCI_2022
  SciTegic11012413012D

 54 53  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3968   -1.5008    0.0000 C   0  0
    9.0960   -2.2494    0.0000 C   0  0
    9.0929   -3.7502    0.0000 C   0  0
    7.7921   -4.4988    0.0000 C   0  0
    7.7890   -5.9996    0.0000 C   0  0
    6.4889   -6.7477    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 O   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 N   0  0
   22.1029    2.2508    0.0000 C   0  0
   23.4037    2.9994    0.0000 C   0  0
   23.4068    4.5002    0.0000 C   0  0
   24.7076    5.2488    0.0000 C   0  0
   24.7107    6.7488    0.0000 O   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 O   0  0
   32.4998    0.7500    0.0000 C   0  0
   32.4998    2.2500    0.0000 O   0  0
   33.7997    0.0000    0.0000 C   0  0
   33.8028   -1.5008    0.0000 C   0  0
   35.1036   -2.2494    0.0000 C   0  0
   35.1067   -3.7502    0.0000 C   0  0
   36.4076   -4.4988    0.0000 C   0  0
   36.4106   -5.9996    0.0000 C   0  0
   37.7107   -6.7477    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1989    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 40 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <name>
CCI_2022

> <id>
30856

> <plate>
HYCPK24636

> <well>
H3

> <supplier_cmpd_name>
ALC-0315

> <ctcr_id>
14539

> <supplier_cmpd_id>
HY-138170

> <smiles>
CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138170,ALC-0315,ALC-0315}

> <pdid>
PD150593

> <targets>
{SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -6.5072   -5.2269    0.0000 C   0  0
   -7.8115   -5.9679    0.0000 C   0  0
   -9.1053   -5.2089    0.0000 C   0  0
   -9.0949   -3.7089    0.0000 C   0  0
   -7.7907   -2.9679    0.0000 C   0  0
   -7.7772   -1.4672    0.0000 N   0  0
   -6.4713   -0.7276    0.0000 C   0  0
   -6.3180    0.7517    0.0000 S   0  0
   -4.8476    1.0483    0.0000 C   0  0
   -4.1112   -0.2584    0.0000 C   0  0
   -5.1264   -1.3627    0.0000 N   0  0
   -6.4969   -3.7269    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 22 29  2  0
 29 18  1  0
M  END
> <name>
CCI_2022

> <id>
30857

> <plate>
HYCPK24642

> <well>
E8

> <supplier_cmpd_name>
MK-8745

> <ctcr_id>
5130

> <supplier_cmpd_id>
HY-13819

> <smiles>
Fc1c(Cl)cccc1C(=O)N2CCN(CC2)Cc3cccc(Nc4sccn4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{K874,MK-8745,MK8745,885325-71-3,885325713,C20H19ClFN5OS,SCHEMBL1704218,CHEMBL4303177,HMS3652J20,AOB87140,EX-A1113,EXA1113,2550AH,MFCD28009367,s7065,ZINC38226036,AKOS026750501,CCG-269026,CCG269026,CS-
5664,CS5664,NCGC00386315-02,NCGC0038631502,DA-40867,DA40867,HY-13819,HY13819,A8807,FT-0700500,FT0700500,SW219458-1,SW2194581,T2471,S7065}

> <pdid>
PD010636

> <targets>
{Apoptosis,Aurora Kinase}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11676373}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    5.0987    0.1239    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 N   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -7.7454    0.3952    0.0000 C   0  0
   -8.4584    1.7093    0.0000 C   0  0
   -9.9579    1.7482    0.0000 C   0  0
  -10.7413    0.4691    0.0000 C   0  0
  -12.2408    0.5079    0.0000 Cl  0  0
  -10.0252   -0.8490    0.0000 C   0  0
   -8.5257   -0.8879    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
M  END
> <name>
CCI_2022

> <id>
30858

> <plate>
HYCPK24645

> <well>
J18

> <supplier_cmpd_name>
SKI II

> <ctcr_id>
527

> <supplier_cmpd_id>
HY-13822

> <smiles>
Cl.Oc1ccc(Nc2nc(cs2)c3ccc(Cl)cc3)cc1

> <pd_targets>
{MAPT,MAPK1,SPHK1,SPHK2,ALOX5,VCP,RORC,MAPKAPK2,ALOX15,MAP4K4,KMT2A,MEN1,MINK1,DEGS1,TSHR,PIM3,LEF,CYP3A4}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Transporter,"Transcription factor","Epigenetic regulator","Membrane receptor",Kinase,Oxidoreductase,"Primary active transporter","Nuclear receptor",Reader,"Family A G
 protein-coupled receptor",Protease,"Cytochrome P450","Protein Kinase","Endoplasmic reticular retrotranslocon family","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPC
R)","Metallo protease","Cytochrome P450 family 3","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","CAMK protein kinase group","STE protein kinase group","Glycohormone recept
or","Metallo protease MAE clan","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","CAMK protein kinase MAPKAPK family","STE protein 
kinase STE20 family","CAMK protein kinase PIM family","Metallo protease M34 family","Cytochrome P450 3A4","CMGC protein kinase ERK1","CAMK protein kinase MAPKAPK subfamily","STE protein kinase MSN sub
family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Sphingosine 1-phosphate turnover","Eicosanoid turnover","Nuclear hormone receptors","Ceramide turnover","G protein-coupled receptors","Cytochrome P450","CMGC
: Containing CDK",MAPK,GSK3,"CLK families","Sphingosine kinase",Lipoxygenases,"1F. Retinoic acid-related orphans","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7
","Sterile 11","Sterile 20 kinases","Sphingolipid &Delta;<sup>4</sup>-desaturase","Glycoprotein hormone receptors","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","MAPK-Activated Prote
in Kinase (MAPKAPK) family","STE20 family","PIM family","ERK subfamily","MAPKAPK subfamily","MSN subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Cellular responses to external stimuli","Transmission across Chemical Synapses","Innate I
mmune System","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Infectious disease","RNA Polymerase II Transcription","Cellular responses to stress","Neurotransmitter receptors and post
synaptic signal transmission","Toll-like Receptor Cascades","Signaling by VEGF","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Generic Tra
nscription Pathway","Cellular Senescence","Leishmania infection","Uptake and actions of bacterial toxins","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","
VEGFA-VEGFR2 Pathway","Sphingolipid de novo biosynthesis","Biosynthesis of DPA-derived SPMs","SARS-CoV-1 Infection","Transcriptional regulation by RUNX3","Oxidative Stress Induced Senescence","Leishma
nia parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","VEGFR2
 mediated cell proliferation","Biosynthesis of DPAn-3 SPMs","Attachment and Entry","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infect
ion","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and re
solvins","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","CREB phosphorylation",
"ERKs are inactivated"}

> <broad_targets>
{SPHK1}

> <broad_moa>
{"sphingosine kinase inhibitor"}

> <synonyms>
{"Sphingosine Kinase Inhibitor",1177741-83-1,1177741831,"SKI-II HCl","SKIII HCl","2-(4-Hydroxyanilino)-4-(4-chlorophenyl)thiazole hydrochloride","2(4Hydroxyanilino)4(4chlorophenyl)thiazole hydrochlori
de","4-((4-(4-chlorophenyl)-1,3-thiazol-2-yl)amino)phenol;hydrochloride","4((4(4chlorophenyl)1,3thiazol2yl)amino)phenol;hydrochloride","SK Inhibitor","SKI-II Hydrochlori","SKIII Hydrochlori",T6673,"EM
D 567731","SKI II",567731}

> <pdid>
PD003500

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16760659}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
    1.6225    6.5037    0.0000 C   0  0
    1.0079    7.8729    0.0000 C   0  0
    1.7603    9.1558    0.0000 C   0  0
    0.7509   10.2654    0.0000 N   0  0
   -0.6163    9.6484    0.0000 N   0  0
   -0.4519    8.1574    0.0000 C   0  0
   -1.5554    7.1415    0.0000 O   0  0
   -1.9197   10.3921    0.0000 C   0  0
   -2.0389   11.8824    0.0000 C   0  0
   -3.3940   12.5256    0.0000 C   0  0
   -4.6286   11.6737    0.0000 C   0  0
   -4.5081   10.1786    0.0000 C   0  0
   -3.1531    9.5353    0.0000 C   0  0
   -5.9858   12.3145    0.0000 C   0  0
   -6.1088   13.8095    0.0000 O   0  0
   -7.2192   11.4609    0.0000 O   0  0
    3.2522    9.3114    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
  4 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
M  CHG  2  31   1  32  -1
M  END
> <name>
CCI_2022

> <id>
30859

> <plate>
HYCPK24642

> <well>
E6

> <supplier_cmpd_name>
C646

> <ctcr_id>
7358

> <supplier_cmpd_id>
HY-13823

> <smiles>
Cc1cc(c2oc(cc2)\C=C/3C(=NN(C3=O)c4ccc(cc4)C(O)=O)C)c(cc1C)[N+]([O-])=O

> <pd_targets>
{EP300,CREBBP}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{"Other protein targets","Bromodomain-containing proteins","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","TP53 Regulates Transcription of
 Cell Death Genes","Regulation of TP53 Activity through Acetylation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{EP300}

> <broad_moa>
{"histone acetyltransferase inhibitor"}

> <synonyms>
{C646,328968-36-1,328968361,"C 646",CHEMBL1797936,C24H19N3O6,GTPL7004,SCHEMBL12092858,DTXSID30361651,QCR-235,QCR235,CHEBI:132974,HMS3886H11,ZINC8780879,2295AH,MFCD01784780,s7152,AKOS000113052,CCG-2691
82,CCG269182,SB19338,"CID 1285941",AS-55831,AS55831,ST020490,"C646, >=98 (HPLC)",A1281,S7152}

> <pdid>
PD003363

> <targets>
{"Histone Acetyltransferase"}

> <classes>
{}

> <pubchem_cids>
{1285941}

$$$$
CCI_2022
  SciTegic11012413012D

 37 42  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -2.6083    7.4994    0.0000 N   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -6.6337    7.9490    0.0000 C   0  0
   -7.1020    9.3740    0.0000 O   0  0
   -7.5111    6.7324    0.0000 N   0  0
   -9.0094    6.7241    0.0000 C   0  0
   -9.7534    5.4207    0.0000 C   0  0
  -11.2534    5.4123    0.0000 C   0  0
   -6.6253    5.5219    0.0000 N   0  0
   -7.0839    4.0930    0.0000 C   0  0
   -8.5175    3.6687    0.0000 C   0  0
   -8.8672    2.2100    0.0000 C   0  0
   -7.7787    1.1779    0.0000 C   0  0
   -6.3406    1.6044    0.0000 C   0  0
   -5.9910    3.0631    0.0000 N   0  0
   -5.2516    0.5717    0.0000 C   0  0
   -3.8137    0.9987    0.0000 C   0  0
   -4.1627   -0.4599    0.0000 C   0  0
   -5.6003   -0.8872    0.0000 O   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -3.8995    5.2449    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 29 11  1  0
 29 30  2  0
 30  8  1  0
  6 31  2  0
 31 32  1  0
 32 33  2  0
 33  4  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 34  1  0
 34 37  1  0
 37  2  1  0
M  END
> <name>
CCI_2022

> <id>
30860

> <plate>
HYCPK24638

> <well>
F9

> <supplier_cmpd_name>
WEE1-IN-3

> <ctcr_id>
14838

> <supplier_cmpd_id>
HY-138239

> <smiles>
CN1Cc2cc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)ccc2C6(CC6)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138239,WEE1-IN-3,WEE1-IN-3}

> <pdid>
PD157739

> <targets>
{Wee1}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -6.5128    8.2353    0.0000 F   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 21  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
30861

> <plate>
HYCPK24638

> <well>
F13

> <supplier_cmpd_name>
DTHIB

> <ctcr_id>
14831

> <supplier_cmpd_id>
HY-138280

> <smiles>
[O-][N+](=O)c1cc(NC(=O)Nc2ccc(F)cc2)ccc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138280,DTHIB,DTHIB}

> <pdid>
PD155917

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.3470   -4.4025    0.0000 C   0  0
    5.2295   -3.4020    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 N   0  0
    1.3786   -3.8595    0.0000 S   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    4.2151   -6.5101    0.0000 C   0  0
    5.6926   -6.2417    0.0000 C   0  0
    6.6591   -7.3888    0.0000 C   0  0
    6.1489   -8.7993    0.0000 C   0  0
    7.1154   -9.9465    0.0000 Cl  0  0
    4.6722   -9.0628    0.0000 C   0  0
    3.7057   -7.9157    0.0000 C   0  0
    2.2290   -8.1787    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  3
 18  3  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
30862

> <plate>
HYCPK24634

> <well>
D5

> <supplier_cmpd_name>
EMAC10101d

> <ctcr_id>
14097

> <supplier_cmpd_id>
HY-138365

> <smiles>
CCN1\C(=N\c2ccc(cc2)S(=O)(=O)N)\SC=C1c3ccc(Cl)cc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138365,EMAC10101d,EMAC10101d}

> <pdid>
PD157747

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 53  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0  2  0  0  0
   -2.7508   -7.4791    0.0000 C   0  0
   -4.2191   -7.7859    0.0000 C   0  0
   -4.9646   -6.4843    0.0000 C   0  0
   -6.4558   -6.3223    0.0000 O   0  0
   -3.9570   -5.3730    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 Cl  0  0
    2.5939    6.0054    0.0000 C   0  0
    3.8931    5.2554    0.0000 C   0  0
    5.1921    6.0054    0.0000 C   0  0
    5.1921    7.5054    0.0000 C   0  0
    3.8931    8.2554    0.0000 C   0  0
    2.5940    7.5054    0.0000 C   0  0
    1.2950    8.2555    0.0000 Cl  0  0
    3.8931    9.7562    0.0000 C   0  0
    5.1909   10.5084    0.0000 C   0  0
    5.1885   12.0084    0.0000 N   0  0
    3.8883   12.7563    0.0000 C   0  0
    3.8890   14.2571    0.0000 C   0  0
    5.1886   15.0078    0.0000 N   0  0
    5.1893   16.5086    0.0000 C   0  0
    6.4889   17.2592    0.0000 C   0  0  2  0  0  0
    6.6296   18.7398    0.0000 C   0  0
    8.0974   19.0489    0.0000 C   0  0
    8.8450   17.7484    0.0000 C   0  0
   10.3364   17.5888    0.0000 O   0  0
    7.8392   16.6356    0.0000 N   0  0
    2.5904   12.0042    0.0000 C   0  0
    1.2879   12.7499    0.0000 O   0  0
   -0.0088   11.9960    0.0000 C   0  0
    2.5928   10.5042    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 39  1  0
 35 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  2  0
 48 32  1  0
M  END
> <name>
CCI_2022

> <id>
30863

> <plate>
HYCPK24637

> <well>
P6

> <supplier_cmpd_name>
PD-1/PD-L1-IN 7

> <ctcr_id>
14788

> <supplier_cmpd_id>
HY-138407

> <smiles>
COc1nc(cnc1CNC[C@@H]2CCC(=O)N2)c3cccc(c3Cl)c4cccc(c4Cl)c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PD-1/PD-L1-IN 7",HY-138407,Evixapodlin,"PD-1/PD-L1-IN 7"}

> <pdid>
PD157748

> <targets>
{HBV,PD-1/PD-L1}

> <classes>
{Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.1079    6.7043    0.0000 C   0  0
    0.2222    7.9149    0.0000 C   0  0
   -1.2028    7.4466    0.0000 C   0  0
   -1.1979    5.9466    0.0000 N   0  0
    2.1567    3.7722    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2948   -3.7516    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 12 18  1  0
  7 19  1  0
 19 20  2  0
 20  4  1  0
  2 21  1  0
M  END
> <name>
CCI_2022

> <id>
30864

> <plate>
HYCPK24643

> <well>
J5

> <supplier_cmpd_name>
BX517

> <ctcr_id>
12887

> <supplier_cmpd_id>
HY-13842

> <smiles>
O=C(Nc1cc2c(NC(=O)/C/2=C(\c2ccc[nH]2)/C)cc1)N

> <pd_targets>
{PDPK1,AKT2,AKT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PDK1 subfamily","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","PDK1 family","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Insulin receptor","Tra
nscriptional Regulation by TP53","Insulin receptor signalling cascade","Regulation of TP53 Activity","IRS-mediated signalling","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulatio
n of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X51,BX-517,BX517,850717-64-5,850717645,UNII-SYV8VN8W5K,UNIISYV8VN8W5K,SYV8VN8W5K,"BX517(PDK1 inhibitor2)","Urea, (2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-","Urea, (2,3dihydr
o2oxo3(1(1Hpyrrol2yl)ethylidene)1Hindol5yl)","pdk-1 inhibitors","pdk1 inhibitors","PDK1 inhibitor2","Indolinone based inhibitor, 4i",5-Ureido-3-(1-(pyrrol-2-y,5Ureido3(1(pyrrol2y,T4046}

> <pdid>
PD063827

> <targets>
{PDK1,PDK-1}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{11161844}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -2.1567   -3.7722    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.7027   -6.4525    0.0000 S   0  0
   -3.3131   -7.8227    0.0000 C   0  0
   -2.1985   -8.8266    0.0000 C   0  0
   -0.8994   -8.0768    0.0000 N   0  0
    0.4726   -8.6788    0.0000 C   0  0
    0.6386  -10.1704    0.0000 C   0  0
    2.0113  -10.7751    0.0000 C   0  0
    2.1741  -12.2662    0.0000 C   0  0
    0.9642  -13.1528    0.0000 C   0  0
   -0.4086  -12.5482    0.0000 C   0  0
   -0.5714  -11.0570    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
30865

> <plate>
HYCPK24645

> <well>
H20

> <supplier_cmpd_name>
Lats-IN-1

> <ctcr_id>
15809

> <supplier_cmpd_id>
HY-138489

> <smiles>
O=C(\N=C\1/SC=CN1Cc2ccccc2)c3c[nH]c4ncccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138489,Lats-IN-1,Lats-IN-1}

> <pdid>
PD157752

> <targets>
{YAP}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 41  0  0  0  0            999 V2000
    7.7900   -7.5218    0.0000 C   0  0
    6.4904   -8.2708    0.0000 O   0  0
    5.1907   -7.5201    0.0000 C   0  0
    5.1941   -6.0201    0.0000 C   0  0
    3.8967   -5.2673    0.0000 C   0  0
    2.5960   -6.0144    0.0000 C   0  0
    1.2963   -5.2638    0.0000 C   0  0
   -0.0040   -6.0132    0.0000 C   0  0
   -1.3036   -5.2626    0.0000 C   0  0
   -1.3029   -3.7626    0.0000 O   0  0
   -2.6040   -6.0119    0.0000 C   0  0
   -2.6078   -7.5128    0.0000 C   0  0
   -3.9089   -8.2607    0.0000 C   0  0
   -5.2082   -7.5110    0.0000 C   0  0
   -6.5071   -8.2612    0.0000 C   0  0
   -6.5069   -9.7612    0.0000 C   0  0
   -7.8058  -10.5113    0.0000 O   0  0
   -5.2077  -10.5110    0.0000 C   0  0
   -5.2044  -12.0118    0.0000 O   0  0
   -3.9042  -12.7598    0.0000 C   0  0
   -3.9088   -9.7608    0.0000 C   0  0
   -3.9036   -5.2613    0.0000 C   0  0
   -3.9029   -3.7613    0.0000 O   0  0
   -5.2040   -6.0107    0.0000 C   0  0
   -6.5036   -5.2601    0.0000 C   0  0
   -7.8039   -6.0095    0.0000 C   0  0
   -7.8083   -7.5095    0.0000 C   0  0
   -9.1094   -8.2559    0.0000 C   0  0
  -10.4063   -7.5022    0.0000 C   0  0
  -11.7067   -8.2516    0.0000 O   0  0
  -11.7088   -9.7516    0.0000 C   0  0
  -10.4021   -6.0022    0.0000 C   0  0
  -11.6982   -5.2455    0.0000 O   0  0
  -11.6918   -3.7455    0.0000 C   0  0
   -9.1009   -5.2559    0.0000 C   0  0
    2.5927   -7.5144    0.0000 C   0  0
    3.8901   -8.2673    0.0000 C   0  0
    3.8836   -9.7681    0.0000 O   0  0
    2.5819  -10.5134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 26  1  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 37 38  1  0
 38 39  1  0
M  END
> <name>
CCI_2022

> <id>
30866

> <plate>
HYCPK24643

> <well>
G20

> <supplier_cmpd_name>
NF-ºB-IN-1

> <ctcr_id>
15541

> <supplier_cmpd_id>
HY-138537

> <smiles>
COc1ccc(\C=C\C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)\C=C\c3ccc(OC)c(OC)c3)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138537,NF-ºB-IN-1,NF-ºB-IN-1}

> <pdid>
PD157754

> <targets>
{IKK}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
    3.0726  -15.4821    0.0000 C   0  0
    3.3397  -14.0061    0.0000 O   0  0
    2.1949  -13.0355    0.0000 C   0  0
    0.7817  -13.5385    0.0000 C   0  0
   -0.3604  -12.5661    0.0000 C   0  0
   -0.0893  -11.0908    0.0000 C   0  0
    1.3238  -10.5878    0.0000 C   0  0
    2.4660  -11.5602    0.0000 C   0  0
   -1.4959  -10.5674    0.0000 C   0  0
   -1.7469   -9.0877    0.0000 O   0  0
   -3.1535   -8.5643    0.0000 C   0  0
   -3.4040   -7.0871    0.0000 C   0  0  1  0  0  0
   -2.3528   -6.0171    0.0000 O   0  0
   -3.0537   -4.7108    0.0000 C   0  0  2  0  0  0
   -4.5250   -4.9344    0.0000 C   0  0
   -4.7465   -6.4180    0.0000 C   0  0  2  0  0  0
   -6.0768   -7.1072    0.0000 O   0  0
   -7.3416   -6.2991    0.0000 P   0  0
   -8.6742   -6.9895    0.0000 O   0  0
   -9.9389   -6.1815    0.0000 C   0  0
  -11.2715   -6.8719    0.0000 C   0  0
  -12.5362   -6.0638    0.0000 C   0  0
  -13.8002   -5.2562    0.0000 N   0  0
   -7.2736   -4.7999    0.0000 N   0  0
   -8.5373   -3.9900    0.0000 C   0  0
   -9.8701   -4.6782    0.0000 C   0  0
   -8.4673   -2.4917    0.0000 C   0  0
   -5.9401   -4.1112    0.0000 C   0  0
   -5.0982   -4.6508    0.0000 C   0  0
   -5.8702   -2.6128    0.0000 C   0  0
   -2.4914   -3.3194    0.0000 N   0  0
   -1.0359   -2.9565    0.0000 C   0  0
   -0.9313   -1.4601    0.0000 N   0  0
   -2.3214   -0.8988    0.0000 C   0  0
   -2.8345    0.5108    0.0000 C   0  0
   -1.8703    1.6598    0.0000 O   0  0
   -4.3117    0.7712    0.0000 N   0  0
   -5.2759   -0.3778    0.0000 C   0  0
   -4.7628   -1.7874    0.0000 N   0  0
   -3.2856   -2.0478    0.0000 C   0  0
   -6.7544   -0.1203    0.0000 N   0  0
   -7.7175   -1.2713    0.0000 C   0  0
   -9.1961   -1.0138    0.0000 N   0  0
  -10.1586   -2.1642    0.0000 C   0  0
   -9.7116    0.3949    0.0000 C   0  0
   -2.6522  -11.5241    0.0000 C   0  0
   -2.4018  -13.0031    0.0000 C   0  0
   -3.5574  -13.9594    0.0000 C   0  0
   -4.9634  -13.4367    0.0000 C   0  0
   -5.2138  -11.9578    0.0000 C   0  0
   -4.0581  -11.0015    0.0000 C   0  0
   -0.3397   -9.6106    0.0000 C   0  0
    1.0663  -10.1333    0.0000 C   0  0
    2.2219   -9.1770    0.0000 C   0  0
    1.9716   -7.6980    0.0000 C   0  0
    3.1259   -6.7388    0.0000 O   0  0
    2.8734   -5.2602    0.0000 C   0  0
    0.5656   -7.1753    0.0000 C   0  0
   -0.5901   -8.1316    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  3  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 14 31  1  6
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 31  1  0
 40 34  2  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
  9 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
  9 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  2  0
 59 52  1  0
M  END
> <name>
CCI_2022

> <id>
30867

> <plate>
HYCPK24638

> <well>
K20

> <supplier_cmpd_name>
DMT-dG(dmf) Phosphoramidite

> <ctcr_id>
14877

> <supplier_cmpd_id>
HY-138585

> <smiles>
COc1ccc(cc1)C(OC[C@H]2O[C@H](C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)n3cnc4C(=O)N=C(Nc34)\N=C\N(C)C)(c5ccccc5)c6ccc(OC)cc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138585,"DMT-dG(dmf) Phosphoramidite","DMT-dG(dmf) Phosphoramidite"}

> <pdid>
PD156737

> <targets>
{DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
   -1.2149    3.8587    0.0000 O   0  0
   -0.7536    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3336    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
    1.2121    3.8625    0.0000 C   0  0  1  0  0  0
    2.6367    3.3928    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  5  1  0
 12 13  1  1
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
30868

> <plate>
HYCPK24645

> <well>
I5

> <supplier_cmpd_name>
Clevudine

> <ctcr_id>
7537

> <supplier_cmpd_id>
HY-13859

> <smiles>
CC1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)C(=O)NC1=O

> <pd_targets>
{P,TK1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{D03537,2'-Fluoro-5-methyl-.beta.-L-arabinofuranosyluracil,2'Fluoro5methyl.beta.Larabinofuranosyluracil,Q1100864,Clevudine,163252-36-6,163252366,L-FMAU,LFMAU,Levovir,UNII-IN51MVP5F1,UNIIIN51MVP5F1,"Cl
evudine (Levovir)",IN51MVP5F1,1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)thymine,1(2Deoxy2fluorobetaLarabinofuranosyl)thymine,2'-Fluoro-5-methyl-beta-L-arabinofuranosylur,2'Fluoro5methylbetaLarabinof
uranosylur,S3001}

> <pdid>
PD012672

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{73115}

$$$$
CCI_2022
  SciTegic11012413012D

 48 53  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7771    1.0106    0.0000 C   0  0
   -3.2913    2.4206    0.0000 O   0  0
   -4.7693    2.6812    0.0000 C   0  0
   -5.2835    4.0912    0.0000 C   0  0  1  0  0  0
   -4.4355    5.3130    0.0000 O   0  0
   -5.3573    6.4963    0.0000 C   0  0  2  0  0  0
   -6.7676    5.9853    0.0000 C   0  0  2  0  0  0
   -8.0100    6.8258    0.0000 O   0  0
   -6.7174    4.4861    0.0000 C   0  0  2  0  0  0
   -7.8952    3.5573    0.0000 O   0  0
   -4.9416    7.9384    0.0000 N   0  0
   -3.4602    8.1842    0.0000 C   0  0
   -2.9374    9.5902    0.0000 C   0  0
   -3.8936   10.7459    0.0000 C   0  0
   -5.3726   10.4956    0.0000 N   0  0
   -5.8954    9.0897    0.0000 C   0  0
   -7.3743    8.8390    0.0000 O   0  0
   -3.3735   12.1537    0.0000 N   0  0
   -4.3319   13.3087    0.0000 C   0  0
   -5.8104   13.0558    0.0000 O   0  0
   -3.8117   14.7165    0.0000 C   0  0
   -4.7679   15.8722    0.0000 C   0  0
   -4.2452   17.2782    0.0000 C   0  0
   -2.7662   17.5285    0.0000 C   0  0
   -1.8100   16.3728    0.0000 C   0  0
   -2.3327   14.9669    0.0000 C   0  0
   -3.7414   -0.1393    0.0000 C   0  0
   -3.2279   -1.5487    0.0000 C   0  0
   -4.1917   -2.6981    0.0000 C   0  0
   -5.6690   -2.4381    0.0000 C   0  0
   -6.1825   -1.0287    0.0000 C   0  0
   -5.2187    0.1207    0.0000 C   0  0
   -1.8128    2.1606    0.0000 C   0  0
   -0.3355    1.9006    0.0000 C   0  0
    0.6283    3.0499    0.0000 C   0  0
    0.1148    4.4593    0.0000 C   0  0
    1.0768    5.6113    0.0000 O   0  0
    0.5613    7.0200    0.0000 C   0  0
   -1.3624    4.7193    0.0000 C   0  0
   -2.3263    3.5699    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 12  1  0
 17 18  1  1
 14 19  1  6
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 19  1  0
 24 25  2  0
 22 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  9 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
  9 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  2  0
 48 41  1  0
M  END
> <name>
CCI_2022

> <id>
30869

> <plate>
HYCPK24638

> <well>
M4

> <supplier_cmpd_name>
5'-O-DMT-Bz-rC

> <ctcr_id>
14899

> <supplier_cmpd_id>
HY-138610

> <smiles>
COc1ccc(cc1)C(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)NC(=O)c4ccccc4)(c5ccccc5)c6ccc(OC)cc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138610,5'-O-DMT-Bz-rC,5'-O-DMT-Bz-rC}

> <pdid>
PD156766

> <targets>
{DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -3.4369   -7.6452    0.0000 C   0  0
   -2.8651   -9.0328    0.0000 N   0  0
   -3.7779  -10.2231    0.0000 C   0  0
   -3.2036  -11.6088    0.0000 C   0  0
   -1.7164  -11.8043    0.0000 O   0  0
   -0.8035  -10.6141    0.0000 C   0  0
   -1.3778   -9.2284    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 N   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 11  1  0
  7 24  1  0
 24 25  3  0
M  END
> <name>
CCI_2022

> <id>
30870

> <plate>
HYCPK24643

> <well>
D12

> <supplier_cmpd_name>
AZD1080

> <ctcr_id>
3512

> <supplier_cmpd_id>
HY-13862

> <smiles>
Oc1[nH]c2ccc(cc2c1c3ccc(CN4CCOCC4)cn3)C#N

> <pd_targets>
{CDK5,MINK1,CDK1,CLK4,GSK3B,PRKD2,PIM3,DYRK3,CDK7,CAMK2G,SGK2,CDK2,CAMK2A,MARK2,STK17A,DYRK1B,GSK3A}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","CAMK protein kinase group","AGC protein kinase group","CMGC protein kinase CDK family","STE protein kinase STE20
 family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","CAMK protein kinase PKD family","CAMK protein kinase PIM family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK
2 family","AGC protein kinase SGK family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK family","CMGC protein kinase CDK5 subfamily","STE protein kinase MSN subfamily","CMGC protein kin
ase CDC2 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases
","AGC: Containing PKA",PKG,"PKC families","Cyclin-dependent kinase (CDK) family","STE20 family","CLK family","Glycogen synthase kinase (GSK) family","Protein kinase D (PKD) family","PIM family","Dual
-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK2 family","SGK family","CAMK-like (CAMKL) family","Death-associated kinase (DAPK) family","CDK5 subfamily","MSN subfamily
","CDK1 subfamily","GSK subfamily","Dyrk2 subfamily","CDK7 subfamily","MARK subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","Cell Cycle",Disease,Metabolism,"Neuronal System","Transport of small molecules","RNA Polymerase II Transcription","Cellular
 responses to stress",Mitotic,"Infectious disease","Metabolism of lipids","Transmission across Chemical Synapses","Ion channel transport","Generic Transcription Pathway","Cellular Senescence","Regulat
ion of mitotic cell cycle","SARS-CoV Infections","Sphingolipid metabolism","HIV Infection","Neurotransmitter receptors and postsynaptic signal transmission","Stimuli-sensing channels","Transcriptional
 Regulation by TP53","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle proteins","SARS-CoV-1 Infection","Sphingolipid de novo biosynthesis","HIV Life Cycle","Activation o
f NMDA receptors and postsynaptic events","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SARS-CoV-1 Genome Replication and Transcription"
,"Late Phase of HIV Life Cycle","Post NMDA receptor activation events","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the 
SARS-CoV-1 genome","Transcription of the HIV genome","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Expression and Degradation","APC:Cdc20 media
ted degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Ras activation upon Ca2+ influx through NMDA receptor","Regulation of TP53 Deg
radation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD1080,612487-72-6,612487726,AZD-1080,AZ-11548415,AZ11548415,"AZD 1080",UNII-0TII45R8IJ,UNII0TII45R8IJ,0TII45R8IJ,2-hydroxy-3-(5-(morpholinomethyl)pyridin-2-yl)-1H-indole-5-carbonitrile,2hydroxy3(5(
morpholinomethyl)pyridin2yl)1Hindole5carbonitrile,CHEMBL1969664,2-Hydroxy-3-(5-(morpholin-4-ylmethyl)pyridin-2-yl)-1H-indole-5-carbonitrile,2Hydroxy3(5(morpholin4ylmethyl)pyridin2yl)1Hindole5carbonitr
ile,2-Hydr,2Hydr,T1741,S7145}

> <pdid>
PD010598

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{135564570}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -5.1926   -6.0051    0.0000 N   0  0
   -6.4918   -5.2537    0.0000 C   0  0
   -7.7919   -6.0019    0.0000 C   0  0
   -5.1973   -7.5059    0.0000 C   0  0
   -6.4982   -8.2526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30871

> <plate>
HYCPK24634

> <well>
D7

> <supplier_cmpd_name>
MCU-i4

> <ctcr_id>
14098

> <supplier_cmpd_id>
HY-138620

> <smiles>
CCOC(=O)c1cnc2ccc(C)cc2c1Nc3ccc(cc3)N(CC)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138620,MCU-i4,MCU-i4}

> <pdid>
PD157775

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5551    4.4192    0.0000 O   0  0
   -4.0551    4.4171    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.2256    6.6258    0.0000 N   0  0
    0.7600    8.0526    0.0000 C   0  0
    1.7616    9.1692    0.0000 O   0  0
   -0.7077    8.3622    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
30872

> <plate>
HYCPK24637

> <well>
C8

> <supplier_cmpd_name>
ACH-000143

> <ctcr_id>
14650

> <supplier_cmpd_id>
HY-138626

> <smiles>
COc1cc2c(cc1Cl)nc(OC)n2CCNC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138626,ACH-000143,ACH-000143}

> <pdid>
PD157776

> <targets>
{Melatonin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   11.6975   -3.7386    0.0000 O   0  0
   10.3985   -2.9887    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
    9.0994    0.7613    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    7.8004   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    9.0995   -5.2387    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  2  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
30873

> <plate>
HYCPK24642

> <well>
B12

> <supplier_cmpd_name>
Hydroxy-Dynasore

> <ctcr_id>
16139

> <supplier_cmpd_id>
HY-13863

> <smiles>
Oc1cc(O)c(\C=N\NC(=O)c2cc3ccccc3cc2O)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dyngo-4a,HY-13863,Hydroxy-Dynasore,Hydroxy-Dynasore}

> <pdid>
PD021536

> <targets>
{Dynamin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8978   -2.2504    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 S   0  0
    4.2010    3.2957    0.0000 C   0  0
    4.8092    4.6676    0.0000 N   0  0
    6.2798    4.9368    0.0000 C   0  0
    6.7828    6.3500    0.0000 C   0  0
    5.8105    7.4922    0.0000 O   0  0
    4.3352    7.2212    0.0000 C   0  0
    3.8322    5.8081    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
    1.6117    3.9736    0.0000 C   0  0
    0.4877    4.9669    0.0000 N   0  0
    4.2568   -0.5878    0.0000 C   0  0
    3.3397   -1.7522    0.0000 N   0  0
    4.1890   -2.9886    0.0000 C   0  0
    5.6273   -2.5629    0.0000 N   0  0
    5.6670   -1.0635    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  3  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  2  3
 20 10  1  0
 20 21  1  0
 21 22  3  0
 11 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 23  1  0
M  END
> <name>
CCI_2022

> <id>
30874

> <plate>
HYCPK24643

> <well>
F12

> <supplier_cmpd_name>
PF-4989216

> <ctcr_id>
12216

> <supplier_cmpd_id>
HY-13864

> <smiles>
FC1=C(C=CC(=C1)C#N)C1=C(SC(N2CCOCC2)=C1C#N)C1=NC=NN1

> <pd_targets>
{PIK3CA,MTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by FGFR in disease","Generic 
Transcription Pathway","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutant
s","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F498921,PF-4989216,PF4989216,1276553-09-3,1276553093,CHEMBL2017654,SCHEMBL20768081,BCP15976,EX-A2310,EXA2310,BDBM50380321,NSC777877,s7675,ZINC84619044,CCG-268405,CCG268405,CS-5205,CS5205,NSC-777877,N
CGC00475739-02,NCGC0047573902,HY-13864,HY13864,B5948,A12889,T6938}

> <pdid>
PD012671

> <targets>
{PI3K,p110¦Ä£»p110¦Á£»p110¦Ã£»Vps34£»p110¦Â,Apoptosis}

> <classes>
{PI3K/Akt/mTOR,Apoptosis}

> <pubchem_cids>
{51033720}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    8.6252   -3.4275    0.0000 C   0  0
    7.1475   -3.6853    0.0000 O   0  0
    6.1841   -2.5345    0.0000 C   0  0
    6.6992   -1.1257    0.0000 O   0  0
    4.7057   -2.7925    0.0000 C   0  0
    3.7423   -1.6417    0.0000 C   0  0
    2.2638   -1.8997    0.0000 P   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.7512   -3.3104    0.0000 C   0  0
    0.2741   -3.5716    0.0000 C   0  0
   -0.2382   -4.9814    0.0000 C   0  0
    0.7266   -6.1300    0.0000 C   0  0
    2.2037   -5.8687    0.0000 C   0  0
    2.7160   -4.4589    0.0000 C   0  0
    2.7882   -0.4624    0.0000 B   0  1  0  0  0  7
    4.2654   -0.2022    0.0000 H   0  5
    3.3017    0.9469    0.0000 H   0  5
    1.8245    0.6871    0.0000 H   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  CHG  4  20   3  21  -1  22  -1  23  -1
M  END
> <name>
CCI_2022

> <id>
30875

> <plate>
HYCPK24635

> <well>
B19

> <supplier_cmpd_name>
PB2

> <ctcr_id>
14278

> <supplier_cmpd_id>
HY-138649

> <smiles>
COC(=O)CCP(c1ccccc1)(c2ccccc2)[BH3+3]([H-])([H-])[H-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138649,PB2,PB2}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7554    0.0000 C   0  0
   -3.8938   -2.2554    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  3  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
30876

> <plate>
HYCPK24634

> <well>
D9

> <supplier_cmpd_name>
Cinnamyl-3,4-dihydroxy-±-cyanocinnamate

> <ctcr_id>
14100

> <supplier_cmpd_id>
HY-138688

> <smiles>
Oc1ccc(\C=C(/C#N)\C(=O)OC\C=C\c2ccccc2)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CDC,HY-138688,"Cinnamyl-3,4-dihydroxy-±-cyanocinnamate","Cinnamyl-3,4-dihydroxy-±-cyanocinnamate"}

> <pdid>
PD015667

> <targets>
{Lipoxygenase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 O   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2773    9.7548    0.0000 N   0  0
   -0.0261   10.4989    0.0000 C   0  0
   -1.3212    9.7421    0.0000 O   0  0
   -0.0344   11.9997    0.0000 C   0  0
    0.5937   13.2355    0.0000 C   0  0
    1.3506   11.9405    0.0000 C   0  0
   -1.3384   12.7435    0.0000 C   0  0
   -2.6332   11.9863    0.0000 O   0  0
   -1.3471   14.2443    0.0000 N   0  0
   -2.6508   14.9879    0.0000 C   0  0
   -2.6617   16.4879    0.0000 C   0  0
   -3.9661   17.2285    0.0000 C   0  0
   -5.2597   16.4691    0.0000 C   0  0
   -6.5642   17.2097    0.0000 F   0  0
   -5.2489   14.9692    0.0000 C   0  0
   -3.9444   14.2286    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 13 30  1  0
 30 31  2  0
 31 10  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  7  1  0
 35 36  1  0
 36 37  2  0
 37  5  1  0
 37 38  1  0
 38 39  1  0
M  END
> <name>
CCI_2022

> <id>
30877

> <plate>
HYCPK24639

> <well>
O10

> <supplier_cmpd_name>
XL092

> <ctcr_id>
15085

> <supplier_cmpd_id>
HY-138696

> <smiles>
CNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)ccnc2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138696,XL092,XL092}

> <pdid>
PD157786

> <targets>
{c-Met/HGFR,TAM Receptor}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
   -0.4838    0.7915    0.0000 C   0  0
    0.2375    2.1066    0.0000 C   0  0
    1.7117    2.3032    0.0000 C   0  0
    2.0151    3.7592    0.0000 C   0  0
    3.3793    4.3829    0.0000 O   0  0
    0.7043    4.4884    0.0000 N   0  0
   -0.3943    3.4670    0.0000 N   0  0
    0.5236    5.9782    0.0000 C   0  0
   -0.8041    6.6655    0.0000 C   0  0
   -0.8721    8.1639    0.0000 C   0  0
    0.3917    8.9720    0.0000 C   0  0
    1.7234    8.2817    0.0000 C   0  0
    1.7913    6.7832    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    4.6065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2636    2.2496    0.0000 C   0  0
   -2.5801   -0.0303    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.1845    1.4996    0.0000 C   0  0
    4.8540    0.7568    0.0000 F   0  0
    5.6516    1.8120    0.0000 F   0  0
    4.6478    2.9263    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 18  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 14 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
CCI_2022

> <id>
30878

> <plate>
HYCPK24635

> <well>
D13

> <supplier_cmpd_name>
ELOVL6-IN-1

> <ctcr_id>
14298

> <supplier_cmpd_id>
HY-138768

> <smiles>
CC1=C(C(=O)N(N1)c2ccccc2)C3(C(=O)N(C4=C3C(=O)C(C)(C)CC4)c5ccccc5)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138768,ELOVL6-IN-1,ELOVL6-IN-1}

> <pdid>
PD157792

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
   11.8514   -1.9557    0.0000 Cl  0  0
    2.5679   -3.2546    0.0000 O   0  0
    3.5900   -2.1568    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    5.4929   -3.9285    0.0000 S   0  0
    6.9554   -4.2655    0.0000 C   0  0
    7.5236   -5.6399    0.0000 N   0  0
    9.0176   -5.5054    0.0000 C   0  0
    9.3514   -4.0430    0.0000 C   0  0
    8.0637   -3.2737    0.0000 N   0  0
    3.1497   -0.7220    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
M  END
> <name>
CCI_2022

> <id>
30879

> <plate>
HYCPK24641

> <well>
B20

> <supplier_cmpd_name>
ICCB-19 (hydrochloride)

> <ctcr_id>
15273

> <supplier_cmpd_id>
HY-138779

> <smiles>
Cl.O=C(CSC1=NCCN1)NC2CCCCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138779,"ICCB-19 (hydrochloride)","ICCB-19 (hydrochloride)"}

> <pdid>
PD157794

> <targets>
{Apoptosis,Autophagy,RIP kinase}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

105115  0  0  1  0            999 V2000
   -7.8534   -4.3700    0.0000 C   0  0
   -7.8764   -2.8702    0.0000 C   0  0
   -6.5900   -2.1000    0.0000 C   0  0  1  0  0  0
   -6.5900   -0.4600    0.0000 C   0  0
   -5.1800    0.3200    0.0000 C   0  0
   -5.1800    1.9200    0.0000 C   0  0
   -3.7700    2.6700    0.0000 C   0  0  2  0  0  0
   -3.7354    4.1704    0.0000 O   0  0
   -5.0168    4.9518    0.0000 C   0  0  1  0  0  0
   -4.9843    6.4514    0.0000 C   0  0
   -6.2668    7.2295    0.0000 C   0  0
   -7.5818    6.5079    0.0000 C   0  0  1  0  0  0
   -7.6144    5.0082    0.0000 C   0  0  1  0  0  0
   -8.9294    4.2866    0.0000 C   0  0
   -6.3319    4.2302    0.0000 O   0  0
   -8.8665    7.2837    0.0000 N   0  0
  -10.1805    6.5602    0.0000 C   0  0
   -8.8366    8.7834    0.0000 C   0  0
   -2.4400    1.9200    0.0000 C   0  0  1  0  0  0
   -1.1376    2.6641    0.0000 C   0  0
   -2.4700    0.3600    0.0000 C   0  0
   -3.3326   -0.1459    0.0000 O   0  0
   -1.0100   -0.4200    0.0000 C   0  0
    0.5000   -0.1200    0.0000 C   0  0
    1.1200   -1.2800    0.0000 C   0  0  1  0  0  0
    2.8000   -1.2800    0.0000 C   0  0  2  0  0  0
    3.8900   -0.2000    0.0000 C   0  0
    5.2200   -0.8700    0.0000 C   0  0  1  0  0  0
    5.0000   -2.4300    0.0000 C   0  0
    3.3900   -2.6600    0.0000 C   0  0  1  0  0  0
    2.6000   -3.8300    0.0000 C   0  0
    1.0700   -3.8000    0.0000 C   0  0
    0.4100   -2.4300    0.0000 C   0  0  1  0  0  0
   -1.0100   -2.0000    0.0000 C   0  0  2  0  0  0
   -2.4000   -2.8300    0.0000 C   0  0
   -3.7700   -2.1000    0.0000 C   0  0
   -3.7779   -1.1000    0.0000 O   0  0
   -5.1800   -2.8800    0.0000 O   0  0
    6.5376   -0.1572    0.0000 O   0  0
    6.5797    1.3430    0.0000 C   0  0  2  0  0  0
    5.3007    2.1269    0.0000 O   0  0
    5.3401    3.6264    0.0000 C   0  0  1  0  0  0
    4.0612    4.4102    0.0000 C   0  0
    6.6584    4.3421    0.0000 C   0  0  2  0  0  0
    6.6946    5.8425    0.0000 O   0  0
    5.4146    6.6245    0.0000 C   0  0
    7.9373    3.5583    0.0000 C   0  0  1  0  0  0
    9.2548    4.2770    0.0000 O   0  0
    9.2920    5.7766    0.0000 C   0  0
    7.8979    2.0588    0.0000 C   0  0  1  0  0  0
    9.1792    1.2772    0.0000 O   0  0
   10.4964    1.9948    0.0000 C   0  0
   15.3250   -3.9744    0.0000 C   0  0
   15.3020   -2.4745    0.0000 C   0  0
   16.5884   -1.7044    0.0000 C   0  0  1  0  0  0
   16.5884   -0.0644    0.0000 C   0  0
   17.9984    0.7156    0.0000 C   0  0
   17.9984    2.3156    0.0000 C   0  0
   19.4084    3.0656    0.0000 C   0  0  2  0  0  0
   19.4430    4.5661    0.0000 O   0  0
   18.1616    5.3474    0.0000 C   0  0  1  0  0  0
   18.1941    6.8471    0.0000 C   0  0
   16.9116    7.6251    0.0000 C   0  0
   15.5966    6.9035    0.0000 C   0  0  1  0  0  0
   15.5640    5.4038    0.0000 C   0  0  1  0  0  0
   14.2490    4.6822    0.0000 C   0  0
   16.8465    4.6258    0.0000 O   0  0
   14.3119    7.6793    0.0000 N   0  0
   12.9979    6.9559    0.0000 C   0  0
   14.3418    9.1790    0.0000 C   0  0
   20.7384    2.3156    0.0000 C   0  0  1  0  0  0
   22.0408    3.0597    0.0000 C   0  0
   20.7084    0.7556    0.0000 C   0  0
   19.8458    0.2497    0.0000 O   0  0
   22.1684   -0.0244    0.0000 C   0  0
   23.6784    0.2756    0.0000 C   0  0
   24.2984   -0.8844    0.0000 C   0  0  1  0  0  0
   25.9784   -0.8844    0.0000 C   0  0  2  0  0  0
   27.0684    0.1956    0.0000 C   0  0
   28.3984   -0.4744    0.0000 C   0  0  1  0  0  0
   28.1784   -2.0344    0.0000 C   0  0
   26.5684   -2.2644    0.0000 C   0  0  1  0  0  0
   25.7784   -3.4344    0.0000 C   0  0
   24.2484   -3.4044    0.0000 C   0  0
   23.5884   -2.0344    0.0000 C   0  0  1  0  0  0
   22.1684   -1.6044    0.0000 C   0  0  2  0  0  0
   20.7784   -2.4344    0.0000 C   0  0
   19.4084   -1.7044    0.0000 C   0  0
   19.4005   -0.7044    0.0000 O   0  0
   17.9984   -2.4844    0.0000 O   0  0
   26.4693   -4.7658    0.0000 C   0  0
   29.7160    0.2384    0.0000 O   0  0
   29.7581    1.7386    0.0000 C   0  0  2  0  0  0
   28.4791    2.5226    0.0000 O   0  0
   28.5185    4.0220    0.0000 C   0  0  1  0  0  0
   27.2396    4.8059    0.0000 C   0  0
   29.8367    4.7377    0.0000 C   0  0  2  0  0  0
   29.8730    6.2381    0.0000 O   0  0
   28.5930    7.0201    0.0000 C   0  0
   31.1157    3.9539    0.0000 C   0  0  1  0  0  0
   32.4332    4.6727    0.0000 O   0  0
   32.4704    6.1722    0.0000 C   0  0
   31.0763    2.4544    0.0000 C   0  0  1  0  0  0
   32.3576    1.6728    0.0000 O   0  0
   33.6748    2.3904    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  9  1  0
 12 16  1  1
 16 17  1  0
 16 18  1  0
  7 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 25 24  1  1
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 26  1  0
 30 31  1  0
 31 32  2  3
 33 32  1  1
 33 25  1  0
 33 34  1  0
 34 23  1  0
 34 35  1  6
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38  3  1  0
 28 39  1  6
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  6
 45 46  1  0
 44 47  1  0
 47 48  1  1
 48 49  1  0
 47 50  1  0
 50 40  1  0
 50 51  1  1
 51 52  1  0
 53 54  1  0
 55 54  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  6
 61 60  1  6
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  6
 65 67  1  0
 67 61  1  0
 64 68  1  1
 68 69  1  0
 68 70  1  0
 59 71  1  0
 71 72  1  1
 71 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  2  3
 77 76  1  1
 77 78  1  0
 78 79  1  6
 79 80  1  0
 80 81  1  0
 82 81  1  1
 82 78  1  0
 82 83  1  0
 83 84  2  3
 85 84  1  1
 85 77  1  0
 85 86  1  0
 86 75  1  0
 86 87  1  6
 87 88  1  0
 88 89  2  0
 88 90  1  0
 90 55  1  0
 83 91  1  0
 80 92  1  6
 93 92  1  6
 93 94  1  0
 94 95  1  0
 95 96  1  1
 95 97  1  0
 97 98  1  6
 98 99  1  0
 97100  1  0
100101  1  1
101102  1  0
100103  1  0
103 93  1  0
103104  1  1
104105  1  0
M  END
> <name>
CCI_2022

> <id>
30880

> <plate>
HYCPK24641

> <well>
O22

> <supplier_cmpd_name>
Spinosad

> <ctcr_id>
15348

> <supplier_cmpd_id>
HY-138800

> <smiles>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C3=C[C@H]4[C@@H]5C[C@@H](C[C@H]5C=C[C@H]4[C@@H]3CC(=O)O1)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC.CC[C@H]7CCC[C@H](O[C@H]8CC[C@@H]
([C@@H](C)O8)N(C)C)[C@@H](C)C(=O)C9=C[C@H]%10[C@@H]%11C[C@@H](C[C@H]%11C(=C[C@H]%10[C@@H]9CC(=O)O7)C)O[C@@H]%12O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]%12OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138800,Spinosad,Spinosad}

> <pdid>
PD071685

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -6.4984    5.2463    0.0000 C   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -5.1957    2.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
30881

> <plate>
HYCPK24639

> <well>
G16

> <supplier_cmpd_name>
Tyrphostin AG1296

> <ctcr_id>
5517

> <supplier_cmpd_id>
HY-13894

> <smiles>
COc1cc2ncc(nc2cc1OC)c3ccccc3

> <pd_targets>
{GAA,SMN1,MAPT,GLA,ALDH1A1,PDGFRA,PDGFRB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Hydrolase,Reader,Oxidoreductase,Kinase,"Methyl-lysine/arginine binding protein","Protein Kinase","Tudor domain","TK protein kinase group","Tyro
sine protein kinase PDGFR family"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{Disease,"Metabolism of RNA","Neuronal System",Metabolism,"Diseases of metabolism","Metabolism of non-coding RNA","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations"
,"Diseases of carbohydrate metabolism","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Sphingolipid metabolism","Phase I - Functionalization of compounds","Glycogen
 storage diseases","Activation of NMDA receptors and postsynaptic events","Glycosphingolipid metabolism","Ethanol oxidation","Glycogen storage disease type II (GAA)","Post NMDA receptor activation eve
nts","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{FLT3}

> <broad_moa>
{"FLT3 inhibitor"}

> <synonyms>
{G129,146535-11-7,146535117,"Tyrphostin AG 1296","6,7-dimethoxy-2-phenylquinoxaline","6,7dimethoxy2phenylquinoxaline",AG-1296,AG1296,"AG 1296","6,7-Dimethoxy-3-phenylquinoxaline","6,7Dimethoxy3phenylq
uinoxaline",ag1296,"Quinoxaline, 6,7-dimethoxy-2-phenyl-","Quinoxaline, 6,7dimethoxy2phenyl","Tyrphostin AG-1296","Tyrphostin AG1296",CHEMBL71191,MFCD00270913,tyrphostin-A,tyrphostinA,T6711,"EMD 65855
1",EI-303,658551}

> <pdid>
PD002754

> <targets>
{PDGFRK,Apoptosis,c-Kit,FLT3,PDGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{2049}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    7.7671   -1.5455    0.0000 C   0  0
    6.2736   -1.6855    0.0000 C   0  0
    5.4061   -0.4618    0.0000 C   0  0
    5.6479   -3.0468    0.0000 N   0  0
    6.3738   -4.3594    0.0000 N   0  0
    5.3497   -5.4554    0.0000 C   0  0
    5.6344   -6.9282    0.0000 C   0  0
    3.9908   -4.8201    0.0000 N   0  0
    4.1959   -3.3461    0.0000 C   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5767   -2.8095    0.0000 N   0  0
   -5.2015   -2.2290    0.0000 C   0  0
   -6.2343   -1.1588    0.0000 C   0  0
   -7.5748   -1.8319    0.0000 N   0  0
   -7.3488   -3.3148    0.0000 N   0  0
   -5.8687   -3.5582    0.0000 C   0  0
   -8.4145   -4.3680    0.0000 C   0  0
   -8.0343   -5.8190    0.0000 C   0  0
   -9.4809   -5.4229    0.0000 C   0  0
   -9.8621   -3.9719    0.0000 C   0  0
  -10.9290   -5.0263    0.0000 O   0  0
  -10.2423   -2.5209    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 12  1  0
 22 23  2  0
 23 10  1  0
 18 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
30882

> <plate>
HYCPK24643

> <well>
A17

> <supplier_cmpd_name>
Taselisib

> <ctcr_id>
3601

> <supplier_cmpd_id>
HY-13898

> <smiles>
CC(C)n1nc(C)nc1c2cn3CCOc4cc(ccc4c3n2)c5cnn(c5)C(C)(C)C(=O)N

> <pd_targets>
{PIK3CB,PIK3CD,PIK3C3,PIK3CG,PIK3CA,MTOR,PIK3C2B,PIK3R2,PIK3R1,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Lipid modifying kinases",Atypical,"Phosphatidylinositol kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylin
ositol 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Phosphatidylinositol-4-phosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","Disea
ses of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Si
gnaling by FGFR in disease","Generic Transcription Pathway","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Signaling by FGFR1 in disease","Tr
anscriptional Regulation by TP53","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Regulation of TP53 Activ
ity","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CA}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{1282512-48-4,1282512484,Taselisib,GDC-0032,GDC0032,"GDC 0032",UNII-L08J2O299M,UNIIL08J2O299M,"Taselisib (GDC0032)",CHEMBL2387080,L08J2O299M,"Taselisib (INN)",RG7604,"Taselisib (USAN:INN)","RG 7604",R
G-7604,TaselisibGDC-0032,TaselisibGDC0032,"Taselisib (USAN/INN)","Taselisib (GDC-0032)",GTPL7,T1999,S7103}

> <pdid>
PD012669

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{51001932}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 N   0  0
   -2.6191   -7.4957    0.0000 C   0  0
   -3.9225   -8.2398    0.0000 C   0  0
   -5.2164   -7.4809    0.0000 C   0  0
   -6.5206   -8.2219    0.0000 C   0  0
   -6.5309   -9.7218    0.0000 C   0  0
   -5.2371  -10.4808    0.0000 C   0  0
   -3.9329   -9.7398    0.0000 C   0  0
   -2.6399  -10.5019    0.0000 N   0  0
   -2.6525  -12.0018    0.0000 C   0  0
   -1.3344   -9.7632    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0121   -6.0043    0.0000 C   0  0
    1.2908   -5.2609    0.0000 C   0  0
    2.5860   -6.0175    0.0000 C   0  0
    2.5785   -7.5175    0.0000 N   0  0
    1.2757   -8.2609    0.0000 C   0  0
   -0.0196   -7.5043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 26 11  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
30883

> <plate>
HYCPK24646

> <well>
E17

> <supplier_cmpd_name>
GANT 61

> <ctcr_id>
7448

> <supplier_cmpd_id>
HY-13901

> <smiles>
CN(C)c1ccccc1CN2CCCN(Cc3ccccc3N(C)C)C2c4ccncc4

> <pd_targets>
{CYP2D6,ALDH1A1,CYP3A4,SHH,GLI1,GLI2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cy
tochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Biological oxidations","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Hedgehog","Pha
se I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Hh mutants abrogate ligand secretion","Hedgehog 'off' state","Cytochrome P450 - arranged by substrat
e type","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","HHAT G278V doesn't palmitoylate Hh-Np","Degradation of GLI1 by the proteasome",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reactions"
,"Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{GLI1,GLI2}

> <broad_moa>
{"GLI antagonist"}

> <synonyms>
{GANT61,500579-04-4,500579044,"GANT 61",GANT-61,GNT61,NSC136476,"NSC 136476","GANT 61(NSC 136476)",CHEMBL471728,C27H35N5,NSC-136476,NCIStruc1_001747,NCIStruc1001747,NCIStruc1-001747,"NCIStruc1 001747"
,NCIStruc2_001814,NCIStruc2001814,NCIStruc2-001814,"NCIStruc2 001814",SCHEMBL12831665,CHEBI:94276,DTXSID50329591,EX-A339,EXA339,CHEBI:140908,AMY39942,BCP08050,2423AH,B,T3070,3191,S8075}

> <pdid>
PD003546

> <targets>
{Hedgehog/Smoothened,Autophagy,Gli}

> <classes>
{Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{421610}

$$$$
CCI_2022
  SciTegic11012413012D

 58 63  0  0  1  0            999 V2000
   12.9455   10.5134    0.0000 C   0  0
   14.2471    9.7679    0.0000 C   0  0
   14.2518    8.2679    0.0000 C   0  0
   15.5448   10.5219    0.0000 S   0  0
   14.2435   11.2681    0.0000 O   0  0
   15.5401   12.0219    0.0000 O   0  0
   16.8471    9.7760    0.0000 C   0  0
   18.1435   10.5305    0.0000 C   0  0
   19.4451    9.7850    0.0000 C   0  0
   19.4503    8.2850    0.0000 C   0  0
   18.1539    7.5305    0.0000 C   0  0
   16.8522    8.2760    0.0000 C   0  0
   15.5566    7.5184    0.0000 N   0  0
   15.5639    6.0176    0.0000 C   0  0
   16.8681    5.2766    0.0000 N   0  0
   16.8785    3.7766    0.0000 C   0  0
   18.1819    3.0325    0.0000 N   0  0
   18.1902    1.5317    0.0000 C   0  0  2  0  0  0
   19.4918    0.7862    0.0000 C   0  0
   19.4970   -0.7138    0.0000 C   0  0
   18.2006   -1.4683    0.0000 C   0  0
   16.8989   -0.7228    0.0000 N   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   16.8938    0.7772    0.0000 C   0  0
   15.5846    3.0177    0.0000 N   0  0
   14.2804    3.7587    0.0000 C   0  0
   14.2701    5.2586    0.0000 C   0  0
   12.9659    5.9996    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 43  1  0
 49 50  2  0
 42 51  1  0
 51 52  2  0
 51 53  1  0
 53 35  1  0
 53 39  2  0
 22 54  1  0
 54 18  1  0
 16 55  2  0
 55 56  1  0
 56 57  2  0
 57 14  1  0
 57 58  1  0
M  END
> <name>
CCI_2022

> <id>
30884

> <plate>
HYCPK24646

> <well>
D6

> <supplier_cmpd_name>
BSJ-4-116

> <ctcr_id>
15902

> <supplier_cmpd_id>
HY-139039

> <smiles>
CC(C)S(=O)(=O)c1ccccc1Nc2nc(N[C@@H]3CCCN(CCCCCCCNC(=O)COc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)C3)ncc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-139039,BSJ-4-116,BSJ-4-116}

> <pdid>
PD155045

> <targets>
{CDK,PROTAC}

> <classes>
{Cell Cycle/DNA Damage,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3911    6.0016    0.0000 C   0  0
  -10.3859    7.5016    0.0000 C   0  0
   -9.0843    8.2471    0.0000 N   0  0
   -7.7879    7.4927    0.0000 C   0  0
   -7.7930    5.9927    0.0000 C   0  0
   -9.0792    9.7471    0.0000 C   0  0
   -9.0982    0.7427    0.0000 C   0  0
   -9.0991   -0.7573    0.0000 F   0  0
  -10.3970    1.4931    0.0000 F   0  0
  -10.3976   -0.0067    0.0000 F   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
   -0.0140    5.9954    0.0000 C   0  0
   -0.0217    7.4954    0.0000 C   0  0
   -1.3245    8.2388    0.0000 N   0  0
   -2.6197    7.4823    0.0000 C   0  0
   -2.6122    5.9823    0.0000 C   0  0
   -1.3094    5.2389    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
30885

> <plate>
HYCPK24639

> <well>
E16

> <supplier_cmpd_name>
Flumatinib

> <ctcr_id>
12430

> <supplier_cmpd_id>
HY-13904

> <smiles>
CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5

> <pd_targets>
{PDGFRB,ABL1,KIT,BCR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Atypical protein kinase BCR famil
y"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases",Atypical,"TK: Tyrosine kinase","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)
","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Intracellular signaling by second messengers","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","PIP3 activates AK
T signaling","Leishmania infection","Signaling by KIT in disease","Signaling by FGFR in disease","Negative regulation of the PI3K/AKT network","Parasite infection","Drug resistance of KIT mutants","Si
gnaling by FGFR1 in disease",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","FCGR3A-mediated phagocytos
is","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{ABL1,PDGFRB}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{"895519-90-1 (free base)","895519901 (free base)",Flumatinib,895519-90-1,895519901,HH-GV678,HHGV678,"Flumatinib free base",UNII-R4009Y24AI,UNIIR4009Y24AI,HHGV-678,R4009Y24AI,HH-GV-678,GTPL9913,SCHEMB
L4883843,CHEMBL3545413,DTXSID60237779,BCP23797,EX-A3572,EXA3572,BDBM50529313,ZINC68244727,CS-5550,CS5550,DB11,T4320}

> <pdid>
PD052371

> <targets>
{c-Abl,PDGFR¦Â,c-Kit,Bcr-Abl,PDGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46848036}

$$$$
CCI_2022
  SciTegic11012413012D

 46 49  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9917    0.0000 C   0  0
   -6.5071    3.7380    0.0000 F   0  0
   -3.9093    3.7458    0.0000 F   0  0
   -5.2105    4.4917    0.0000 F   0  0
   -7.7907   -1.5158    0.0000 C   0  0
   -7.7881   -3.0158    0.0000 O   0  0
   -9.0920   -0.7681    0.0000 N   0  0
  -10.3907   -1.5203    0.0000 C   0  0
  -11.6923   -0.7748    0.0000 C   0  0
  -12.9888   -1.5293    0.0000 N   0  0
  -12.9836   -3.0293    0.0000 C   0  0
  -14.2801   -3.7837    0.0000 C   0  0
  -11.6820   -3.7748    0.0000 C   0  0
  -11.6738   -5.2756    0.0000 N   0  0
  -10.3704   -6.0197    0.0000 C   0  0
  -10.3600   -7.5197    0.0000 N   0  0
   -9.0558   -8.2607    0.0000 C   0  0
   -7.7620   -7.5018    0.0000 C   0  0
   -7.7723   -6.0018    0.0000 C   0  0
   -9.0765   -5.2608    0.0000 N   0  0
   -6.4778   -5.2425    0.0000 C   0  0
   -5.1724   -5.9814    0.0000 C   0  0
   -3.8797   -5.2204    0.0000 C   0  0
   -3.8924   -3.7205    0.0000 C   0  0
   -5.1978   -2.9815    0.0000 N   0  0
   -6.4904   -3.7425    0.0000 C   0  0
  -10.3856   -3.0203    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3987   -0.3841    0.0000 C   0  0
    6.3987   -1.8841    0.0000 S   0  0
    5.0994   -2.6337    0.0000 O   0  0
    7.6980   -2.6337    0.0000 O   0  0
    6.3987   -3.3841    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 25 39  2  0
 39 20  1  0
  5 40  1  0
 40 41  1  0
 41  2  1  0
 42 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
M  END
> <name>
CCI_2022

> <id>
30886

> <plate>
HYCPK24639

> <well>
E10

> <supplier_cmpd_name>
Flumatinib (mesylate)

> <ctcr_id>
16066

> <supplier_cmpd_id>
HY-13905

> <smiles>
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc3cnc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HHGV678 mesylate",HY-13905,"Flumatinib (mesylate)","Flumatinib (mesylate)"}

> <pdid>
PD052371

> <targets>
{Bcr-Abl,c-Kit,PDGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.8244   -8.3594    0.0000 S   0  0
   -3.3609   -9.7852    0.0000 C   0  0
   -4.1109  -11.0842    0.0000 C   0  0
   -3.3609  -12.3832    0.0000 C   0  0
   -4.1109  -13.6823    0.0000 C   0  0
   -1.8609  -12.3832    0.0000 C   0  0
   -1.1109  -11.0842    0.0000 C   0  0
   -1.8609   -9.7852    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6 10  1  0
 10 11  2  3
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26 17  2  0
M  END
> <name>
CCI_2022

> <id>
30887

> <plate>
HYCPK24646

> <well>
F21

> <supplier_cmpd_name>
IWP-2

> <ctcr_id>
84

> <supplier_cmpd_id>
HY-13912

> <smiles>
CN1C(=O)C2=C(CCS2)N=C1SCC(=O)Nc3sc4cc(C)ccc4n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S7085,IWP-2}

> <pdid>

> <targets>
{Wnt/beta-catenin,Casein Kinase,Porcupine,Wnt}

> <classes>
{Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{7475386}

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    8.8915    0.3732    0.0000 (E) 0  0
    6.3915    0.3732    0.0000 (E) 0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
   -0.0141    5.9954    0.0000 C   0  0
   -1.3157    6.7409    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.4956   -2.2311    0.0000 N   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  3  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  3  0
A    1
(E)
A    2
(E)
M  END
> <name>
CCI_2022

> <id>
30888

> <plate>
HYCPK24642

> <well>
E4

> <supplier_cmpd_name>
NiCur

> <ctcr_id>
15399

> <supplier_cmpd_id>
HY-139149

> <smiles>
['(E)'].['(E)'].O=C1\C(=C\c2cccc(c2)C#N)\CCC/C/1=C\c3cccc(c3)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-139149,NiCur,NiCur}

> <pdid>
PD157806

> <targets>
{Histone Acetyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.2008   -2.9882    0.0000 N   0  0
   -6.5020   -3.7360    0.0000 C   0  0
   -7.8012   -2.9861    0.0000 C   0  0
   -7.8043   -1.4852    0.0000 O   0  0
   -9.1044   -0.7372    0.0000 C   0  0
   -9.1002   -3.7361    0.0000 C   0  0
   -9.1002   -5.2361    0.0000 C   0  0
   -7.8011   -5.9861    0.0000 C   0  0
   -6.5021   -5.2361    0.0000 C   0  0
  -10.3999   -5.9865    0.0000 N   0  0
  -11.7002   -5.2386    0.0000 C   0  0
  -12.9980   -5.9907    0.0000 C   0  0
  -12.9956   -7.4907    0.0000 O   0  0
  -11.6954   -8.2386    0.0000 C   0  0
  -10.3976   -7.4865    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0120   -6.0044    0.0000 C   0  0
   -0.0163   -7.5043    0.0000 F   0  0
    1.2894   -5.2585    0.0000 F   0  0
    1.2847   -6.7583    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 12  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
CCI_2022

> <id>
30889

> <plate>
HYCPK24639

> <well>
M6

> <supplier_cmpd_name>
PND-1186

> <ctcr_id>
11951

> <supplier_cmpd_id>
HY-13917

> <smiles>
CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(cc2)N2CCOCC2)ncc1C(F)(F)F

> <pd_targets>
{PTK2,MAPK10,MAPK9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Fak family","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases
)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","Fak family"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","Leishmania infection","Toll-like Receptor Cascades","Parasite infection","Toll Like Receptor 5 (TLR5) Cascade","Leishmania phagocy
tosis","MyD88 cascade initiated on plasma membrane","FCGR3A-mediated phagocytosis","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of tran
scription factors"}

> <broad_targets>
{}

> <broad_moa>
{"focal adhesion kinase inhibitor"}

> <synonyms>
{ND118,PND-1186,PND1186,1061353-68-1,1061353681,VS-4718,VS4718,"PND 1186",SR2516,UNII-L2BD0MW4OL,UNIIL2BD0MW4OL,L2BD0MW4OL,"PND-1186 (VS-4718)","PND1186 (VS4718)",CHEMBL2430358,SR-2156,SR2156,"SR 2516
",SR-2516,"VS 4718",SCHEMBL47360,GTPL8742,CHEMBL3040440,AOB6018,EX-A505,EXA505,C25H26F3N5O3,HMS3673G09,BCP10711,2664AH,T1950}

> <pdid>
PD003237

> <targets>
{FAK,Apoptosis}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25073775}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    5.8570   -1.2946    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8528    1.3033    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
30890

> <plate>
HYCPK24645

> <well>
N20

> <supplier_cmpd_name>
Napabucasin

> <ctcr_id>
11531

> <supplier_cmpd_id>
HY-13919

> <smiles>
CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"STAT inhibitor"}

> <synonyms>
{Napabucasin,83280-65-3,83280653,BBI608,"2-acetylnaphtho(2,3-b)furan-4,9-dione","2acetylnaphtho(2,3b)furan4,9dione","2-Acetylfuro-1,4-naphthoquinone","2Acetylfuro1,4naphthoquinone",BBI-608,"2-acetylbe
nzo(f)(1)benzofuran-4,9-dione","2acetylbenzo(f)(1)benzofuran4,9dione",UNII-Z1HHM49K7O,UNIIZ1HHM49K7O,"BBI 608",2-Acetylfuranonaphthoquinone,2Acetylfuranonaphthoquinone,Z1HHM49K7O,2-Acetyl-4H,2Acetyl4H
,9H-naphtho,9Hnaphtho,T3218}

> <pdid>
PD012666

> <targets>
{STAT3,STAT}

> <classes>
{JAK/STAT signaling,Stem Cells,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{10331844}

$$$$
CCI_2022
  SciTegic11012413012D

 46 44  0  0  0  0            999 V2000
   53.1996   -1.5001    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   26.0029   -1.5008    0.0000 C   0  0
   27.3037   -2.2494    0.0000 N   0  3
   27.3068   -3.7494    0.0000 C   0  0
   28.6042   -2.9969    0.0000 C   0  0
   28.6014   -1.4971    0.0000 C   0  0
   27.2998    0.7500    0.0000 O   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   45.4997    0.7500    0.0000 C   0  0
   46.7996    0.0000    0.0000 C   0  0
   48.0996    0.7500    0.0000 C   0  0
   49.3996    0.0000    0.0000 C   0  0
   50.6989    0.7496    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2   1  -1  24   1
M  END
> <name>
CCI_2022

> <id>
30891

> <plate>
HYCPK24635

> <well>
N9

> <supplier_cmpd_name>
DOTMA

> <ctcr_id>
14429

> <supplier_cmpd_id>
HY-139200

> <smiles>
[Cl-].CCCCCCCC\C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC\C=C\CCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-139200,DOTMA,DOTMA}

> <pdid>
PD039854

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0059   -1.5004    0.0000 C   0  0
   -1.3792   -0.8952    0.0000 C   0  0
   -1.5574    0.5823    0.0000 C   0  0
   -0.4658    1.6111    0.0000 O   0  0
   -3.0334    0.8495    0.0000 N   0  0
   -3.7430   -0.4711    0.0000 C   0  0
   -5.2001   -0.8273    0.0000 C   0  0
   -5.6202   -2.2673    0.0000 C   0  0
   -4.5831   -3.3511    0.0000 C   0  0
   -3.1261   -2.9949    0.0000 C   0  0
   -2.7060   -1.5549    0.0000 C   0  0
    1.2903   -0.7456    0.0000 N   0  0
    2.4080   -1.7447    0.0000 C   0  0
    3.8992   -1.5823    0.0000 C   0  0
    4.7854   -2.7925    0.0000 C   0  0
    4.1805   -4.1651    0.0000 C   0  0
    2.6893   -4.3275    0.0000 C   0  0
    1.8030   -3.1173    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
30892

> <plate>
HYCPK24644

> <well>
H11

> <supplier_cmpd_name>
Indirubin-32-oxime

> <ctcr_id>
16186

> <supplier_cmpd_id>
HY-139254

> <smiles>
O\N=C/1\C(=C/2\C(=O)Nc3ccccc23)\Nc4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IDR3O,I3O,HY-139254,Indirubin-32-oxime,Indirubin-32-oxime}

> <pdid>
PD002811

> <targets>
{GSK-3beta,CDK,GSK-3,JNK}

> <classes>
{Cell Cycle/DNA Damage,MAPK/ERK Pathway,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    9.0363   -6.3478    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.7945   -7.8036    0.0000 O   0  0
    5.3273   -7.4917    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
30893

> <plate>
HYCPK24640

> <well>
M12

> <supplier_cmpd_name>
Isocarboxazid

> <ctcr_id>
1539

> <supplier_cmpd_id>
HY-13929

> <smiles>
Cc1onc(c1)C(=O)NNCc2ccccc2

> <pd_targets>
{LMNA,CYP1A2,MAOA,MAOB}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Catecholamine turnover","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Amine Oxi
dase reactions","Mitotic Anaphase",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{RESTW79,isocarboxazid,59-63-2,59632,Isocarboxazide,Marplan,Isocarbonazid,Benazide,Enerzer,N'-Benzyl-5-methylisoxazole-3-carbohydrazide,N'Benzyl5methylisoxazole3carbohydrazide,Isocarbossazide,Isocarbo
xyzid,Marplon,"Isocarbossazide (DCIT)",Maraplan,"N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide","N'benzyl5methyl1,2oxazole3carbohydrazide",T4559,Prestw-795,Isocarboxazid}

> <pdid>
PD009939

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
{3759}

$$$$
CCI_2022
  SciTegic11012413012D

 71 70  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 S   0  0
   16.8999    0.7500    0.0000 S   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 N   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 N   0  0
   29.8998    2.2500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 N   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   37.6997    2.2500    0.0000 O   0  0
   38.9997    0.0000    0.0000 O   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 S   0  0
   44.1997    0.0000    0.0000 S   0  0
   45.4997    0.7500    0.0000 C   0  0
   46.7996    0.0000    0.0000 C   0  0
   48.0996    0.7500    0.0000 C   0  0
   49.3996    0.0000    0.0000 C   0  0
   50.6996    0.7500    0.0000 C   0  0
   51.9996    0.0000    0.0000 C   0  0
   53.2996    0.7500    0.0000 C   0  0
   54.5996    0.0000    0.0000 C   0  0
   55.8996    0.7500    0.0000 C   0  0
   57.1996    0.0000    0.0000 C   0  0
   58.4996    0.7500    0.0000 C   0  0
   59.7988    0.0004    0.0000 C   0  0
   33.8028   -1.5008    0.0000 C   0  0
   35.1036   -2.2494    0.0000 C   0  0
   35.1067   -3.7502    0.0000 C   0  0
   33.8090   -4.5025    0.0000 O   0  0
   36.4076   -4.4988    0.0000 O   0  0
   36.4106   -5.9996    0.0000 C   0  0
   37.7115   -6.7482    0.0000 C   0  0
   37.7146   -8.2490    0.0000 S   0  0
   39.0154   -8.9975    0.0000 S   0  0
   39.0185  -10.4984    0.0000 C   0  0
   40.3193  -11.2469    0.0000 C   0  0
   40.3224  -12.7477    0.0000 C   0  0
   41.6232  -13.4963    0.0000 C   0  0
   41.6263  -14.9971    0.0000 C   0  0
   42.9271  -15.7457    0.0000 C   0  0
   42.9302  -17.2465    0.0000 C   0  0
   44.2310  -17.9951    0.0000 C   0  0
   44.2341  -19.4959    0.0000 C   0  0
   45.5349  -20.2444    0.0000 C   0  0
   45.5380  -21.7453    0.0000 C   0  0
   46.8381  -22.4934    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 29 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <name>
CCI_2022

> <id>
30894

> <plate>
HYCPK24635

> <well>
H3

> <supplier_cmpd_name>
BAMEA-O16B

> <ctcr_id>
14348

> <supplier_cmpd_id>
HY-139306

> <smiles>
CCCCCCCCCCCCSSCCOC(=O)CCNCCN(C)CCN(CCC(=O)OCCSSCCCCCCCCCCCC)CCC(=O)OCCSSCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-139306,BAMEA-O16B,BAMEA-O16B}

> <pdid>
PD157814

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    3.9266   -5.8778    0.0000 C   0  0
    4.8090   -4.6648    0.0000 C   0  0
    6.3007   -4.8230    0.0000 C   0  0
    5.4181   -6.0356    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    2.7345   -2.9814    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.4139    1.6603    0.0000 N   0  0
    5.8837    0.8539    0.0000 N   0  0
    6.8858   -0.2623    0.0000 C   0  0
    6.4202   -1.6882    0.0000 N   0  0
    4.9525   -1.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  5  1  0
 24 18  1  0
M  END
> <name>
CCI_2022

> <id>
30895

> <plate>
HYCPK24639

> <well>
I10

> <supplier_cmpd_name>
1-Naphthyl PP1

> <ctcr_id>
5645

> <supplier_cmpd_id>
HY-13941

> <smiles>
CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14

> <pd_targets>
{RIPK2,FYN,SRC,CSK,MAPK8,PRKD1,ABL1,CDK2,PLD2,PLD1,CSNK1D,LCK,PRKCE,CDPK1,CAMK2A}

> <pathway_gtopdb>
{Enzyme,Kinase,Hydrolase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group","CK1 protein kinase group","AGC protein kinase gr
oup","TKL protein kinase RIPK family","Tyrosine protein kinase Src family","Tyrosine protein kinase Csk family","CMGC protein kinase MAPK family","CAMK protein kinase PKD family","Tyrosine protein kin
ase Abl family","CMGC protein kinase CDK family","CK1 protein kinase CK1 family","AGC protein kinase PKC family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase SrcA","CMGC protein kinase 
JNK subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase PKC eta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent pr
otein kinases","Phosphatidylcholine-specific phospholipase D","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Mitogen-activated prote
in kinases (MAP kinases)","Protein kinase D (PKD) family","Cyclin-dependent kinase (CDK) family","Casein kinase 1 (CK1) family","Protein kinase C (PKC) family","CAMK2 family","Receptor interacting pro
tein kinase (RIPK) family","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","CDK1 subfamily","Eta subfamily","Src family","Csk family","Abl family"}

> <pathway_reactome>
{"Immune System",Disease,"Signal Transduction",Metabolism,"Gene expression (Transcription)","Cell Cycle","Neuronal System","Innate Immune System","Infectious disease","Signaling by Receptor Tyrosine K
inases","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","RNA Polymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Tol
l-like Receptor Cascades","HIV Infection","Signaling by NTRKs","Oncogenic MAPK signaling","Sphingolipid metabolism","Leishmania infection","Generic Transcription Pathway","Phospholipid metabolism","Mi
totic G2-G2/M phases","Fcgamma receptor (FCGR) dependent phagocytosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV
 factors","Signaling by NTRK1 (TRKA)","Signaling by RAS mutants","Sphingolipid de novo biosynthesis","Parasite infection","Transcriptional Regulation by TP53","Glycerophospholipid biosynthesis","G2/M 
Transition","Role of phospholipids in phagocytosis","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and diseas
e pathogenesis","Signalling to ERKs","Signaling downstream of RAS mutants","Leishmania phagocytosis","Regulation of TP53 Activity","Synthesis of PA","Centrosome maturation","Post NMDA receptor activat
ion events","MAP kinase activation","Nef and signal transduction","Signalling to RAS","FCGR3A-mediated phagocytosis","Regulation of TP53 Expression and Degradation","Loss of proteins required for inte
rphase microtubule organization from the centrosome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","CREB1 phosphorylation through NMDA receptor-media
ted activation of RAS signaling","activated TAK1 mediates p38 MAPK activation","p38MAPK events","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Loss of Nlp fro
m mitotic centrosomes","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA receptor","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{SRC}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{"NAPHTHYL PP",221243-82-9,221243829,"1-NAPHTHYL PP1","1NAPHTHYL PP1",1-NA-PP1,1NAPP1,"1-(tert-Butyl)-3-(naphthalen-1-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine","1(tertButyl)3(naphthalen1yl)1Hpyrazolo(3
,4d)pyrimidin4amine","pp1 analog","4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo(3,4-d)pyrimidine","4Amino1tertbutyl3(1'naphthyl)pyrazolo(3,4d)pyrimidine",CHEMBL264406,CHEBI:52310,1-tert-butyl-3-naphth
ale,1tertbutyl3naphthale,3063,"1-Naphthyl PP1"}

> <pdid>
PD012665

> <targets>
{"Src Kinases",Src}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{4877}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -9.5915   -0.3454    0.0000 O   0  0
  -10.2401   -1.6989    0.0000 C   0  0
  -11.7354   -1.8170    0.0000 C   0  0
  -12.3809   -3.1710    0.0000 C   0  0
  -11.5310   -4.4070    0.0000 C   0  0
  -12.1764   -5.7611    0.0000 Cl  0  0
  -10.0356   -4.2890    0.0000 C   0  0
   -9.3902   -2.9349    0.0000 C   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  4  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 16 25  1  0
 25 26  2  0
 26 13  1  0
M  END
> <name>
CCI_2022

> <id>
30896

> <plate>
HYCPK24638

> <well>
M14

> <supplier_cmpd_name>
BML-277

> <ctcr_id>
4725

> <supplier_cmpd_id>
HY-13946

> <smiles>
NC(=O)c1ccc2[nH]c(nc2c1)c3ccc(Oc4ccc(Cl)cc4)cc3

> <pd_targets>
{CHEK2,KMT2A,MEN1,RORC,THRB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Kinase,Reader,"Nuclear receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","CAMK protein kinase group","Nuclear hormone 
receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","CAMK protein kinase RAD53 family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfam
ily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","1A. Thyroid hormone receptors","CAMK-lik
e (CAMKL) family","CHK1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional Reg
ulation by TP53","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","Regulation of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of in
tracellular receptors","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BML-277,BML277,516480-79-8,516480798,"Chk2 Inhibitor II","Chk2 Inhibitor II hydrate",2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide,2(4(4chlorophenoxy)phenyl)1Hbenzimidazole5carboxamide
,CHEMBL179583,"ML-277 (Chk2 Inhibitor II)","ML277 (Chk2 Inhibitor II)",MFCD08276917,2-(4-(4-chlorophenoxy)phenyl)-3H-benzimidazole-5-ca,2(4(4chlorophenoxy)phenyl)3Hbenzimidazole5ca,T2033,"EMD 220486",
nan,220486,"CHK2 INHIBITOR II"}

> <pdid>
PD012663

> <targets>
{Chk2 Inhibitor,CHK2,Apoptosis,Checkpoint Kinase (Chk)}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{9969021}

$$$$
CCI_2022
  SciTegic11012413012D

 75 78  0  0  1  0            999 V2000
    5.7143   -2.9143    0.0000 C   0  0
    6.0239   -1.4466    0.0000 C   0  0
    7.4503   -0.9797    0.0000 C   0  0  2  0  0  0
    8.5668   -1.9814    0.0000 C   0  0
    7.7601    0.4888    0.0000 C   0  0  1  0  0  0
    9.1859    0.9572    0.0000 C   0  0
   10.3036   -0.0432    0.0000 O   0  0
    9.4941    2.4261    0.0000 N   0  0
   10.9200    2.8945    0.0000 C   0  0  1  0  0  0
   11.2281    4.3633    0.0000 C   0  0
   10.1108    5.3654    0.0000 C   0  0
   10.2779    6.8432    0.0000 C   0  0
    8.9051    7.4477    0.0000 N   0  0
    7.9059    6.3290    0.0000 C   0  0
    8.6611    5.0330    0.0000 N   0  0
   12.0403    1.8958    0.0000 C   0  0
   11.7353    0.4272    0.0000 O   0  0
   13.4632    2.3649    0.0000 N   0  0
   13.9285    3.7909    0.0000 C   0  0
   15.4285    3.7890    0.0000 C   0  0
   15.8902    2.3619    0.0000 C   0  0
   14.6756    1.5036    0.0000 C   0  0  1  0  0  0
   14.6706    0.0028    0.0000 C   0  0
   15.9674   -0.7511    0.0000 O   0  0
   13.3688   -0.7442    0.0000 N   0  0
   13.3639   -2.2450    0.0000 C   0  0  1  0  0  0
   12.0621   -2.9919    0.0000 C   0  0
   12.0571   -4.4927    0.0000 C   0  0
   10.7571   -5.2411    0.0000 C   0  0
   10.7552   -6.7411    0.0000 C   0  0
   12.0533   -7.4927    0.0000 C   0  0
   13.3533   -6.7444    0.0000 C   0  0
   13.3552   -5.2444    0.0000 C   0  0
   14.6598   -3.0020    0.0000 C   0  0
   14.6532   -4.5019    0.0000 O   0  0
   15.9624   -2.2581    0.0000 O   0  0
    6.6408    1.4887    0.0000 N   0  0
    6.9462    2.9581    0.0000 C   0  0
    8.3708    3.4277    0.0000 O   0  0
    5.8269    3.9580    0.0000 C   0  0  2  0  0  0
    6.1324    5.4274    0.0000 C   0  0
    5.0131    6.4273    0.0000 C   0  0
    5.3163    7.8964    0.0000 C   0  0
    4.1957    8.8935    0.0000 C   0  0
    2.7718    8.4216    0.0000 C   0  0
    2.4686    6.9526    0.0000 C   0  0
    3.5892    5.9554    0.0000 C   0  0
    1.6512    9.4187    0.0000 O   0  0
    4.4025    3.4853    0.0000 N   0  0
    4.0987    2.0155    0.0000 C   0  0
    5.2193    1.0185    0.0000 O   0  0
    2.6742    1.5429    0.0000 C   0  0  2  0  0  0
    1.5509    2.5382    0.0000 C   0  0
    0.1278    2.0642    0.0000 C   0  0
    1.8515    4.0077    0.0000 C   0  0
    2.3704    0.0731    0.0000 N   0  0
    0.9460   -0.3996    0.0000 C   0  0
   -0.1747    0.5975    0.0000 O   0  0
    0.6422   -1.8693    0.0000 C   0  0  2  0  0  0
    1.7614   -2.8693    0.0000 C   0  0
    1.4560   -4.3387    0.0000 C   0  0
    2.5752   -5.3386    0.0000 C   0  0
    2.2698   -6.8080    0.0000 N   0  0
    3.3890   -7.8079    0.0000 C   0  0
    3.0837   -9.2766    0.0000 N   0  0
    4.8136   -7.3385    0.0000 N   0  0
   -0.7823   -2.3420    0.0000 N   0  0
   -1.0861   -3.8118    0.0000 C   0  0
    0.0346   -4.8089    0.0000 O   0  0
   -2.5105   -4.2845    0.0000 C   0  0  2  0  0  0
   -2.8143   -5.7542    0.0000 C   0  0
   -4.2387   -6.2269    0.0000 C   0  0
   -4.5424   -7.6959    0.0000 O   0  0
   -5.3594   -5.2298    0.0000 O   0  0
   -3.6311   -3.2874    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  1
 23 24  2  0
 23 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  2  0
 34 36  1  0
  5 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  1
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 52 56  1  1
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 64 66  1  0
 59 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 70 75  1  6
M  END
> <name>
CCI_2022

> <id>
30897

> <plate>
HYCPK24640

> <well>
O17

> <supplier_cmpd_name>
Angiotensin II human

> <ctcr_id>
11273

> <supplier_cmpd_id>
HY-13948

> <smiles>
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANGIOTENSIN II",4474-91-3,4474913,"Angiotensin II human",Hypertensin,"Human angiotensin II","Angiotensin II (human)",Giapreza,"Angiotensin II (mouse)","Ang II","5-Isoleucine-angiotensin II","5Isoleu
cineangiotensin II","5-L-Isoleucineangiotensin II","5LIsoleucineangiotensin II",Asp-Arg-Val-Tyr-Il,AspArgValTyrIl,T7040}

> <pdid>
PD118753

> <targets>
{AT receptor,Angiotensin Receptor,Apoptosis}

> <classes>
{Endocrinology/Hormones,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{172198}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 N   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
30898

> <plate>
HYCPK24645

> <well>
I13

> <supplier_cmpd_name>
SRPIN340

> <ctcr_id>
11589

> <supplier_cmpd_id>
HY-13949

> <smiles>
FC(F)(F)c1cc(NC(=O)c2ccncc2)c(cc1)N1CCCCC1

> <pd_targets>
{SRPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase SRPK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SRPK family"}

> <pathway_reactome>
{}

> <broad_targets>
{SRPK1,SRPK2}

> <broad_moa>
{"serine arginine protein kinase inhibitor"}

> <synonyms>
{SRPIN340,218156-96-8,218156968,"SRPIN 340",N-(2-(Piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide,N(2(Piperidin1yl)5(trifluoromethyl)phenyl)isonicotinamide,"SRPK inhibitor",SRPIN-340,N-(2-(1
-Piperidinyl)-5-(trifluoromethyl)phenyl)-4-pyridinecarboxamide,N(2(1Piperidinyl)5(trifluoromethyl)phenyl)4pyridinecarboxamide,CHEMBL4064277,N-(2-piperidin-1-yl-5-(trifluoromethyl,N(2piperidin1yl5(trif
luoromethyl,T1954}

> <pdid>
PD010372

> <targets>
{"Other Kinases",SRPK1,SRPK,"Virus Protease"}

> <classes>
{Tyrosine Kinase/Adaptors,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2797577}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2044    2.9940    0.0000 C   0  0
   -6.5039    3.7432    0.0000 C   0  0
   -6.5049    5.2432    0.0000 C   0  0
   -5.2063    5.9941    0.0000 C   0  0
   -3.9068    5.2450    0.0000 C   0  0
   -3.9058    3.7450    0.0000 C   0  0
   -6.4982    0.7397    0.0000 C   0  0
   -7.8002    1.4848    0.0000 C   0  0
   -9.0964    0.7299    0.0000 C   0  0
   -9.0908   -0.7700    0.0000 C   0  0
   -7.7889   -1.5152    0.0000 C   0  0
   -6.4927   -0.7603    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
M  END
> <name>
CCI_2022

> <id>
30899

> <plate>
HYCPK24642

> <well>
C18

> <supplier_cmpd_name>
JIB-04

> <ctcr_id>
7621

> <supplier_cmpd_id>
HY-13953

> <smiles>
Clc1ccc(N\N=C(c2ccccc2)\c3ccccn3)nc1

> <pd_targets>
{KDM4C,KDM6B,KDM4E,KDM5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Signal Transduction","Cellular responses to external stimuli","Chromatin organization","Signaling by Rho GTPases","Cellular responses to stress","Chromatin modifying enzymes","RHO GTPase Effectors",
"Cellular Senescence","HDMs demethylate histones","RHO GTPases activate PKNs","Oxidative Stress Induced Senescence","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes K
LK2 and KLK3"}

> <broad_targets>
{KDM4E}

> <broad_moa>
{"histone lysine demethylase inhibitor"}

> <synonyms>
{JIB-04,JIB04,199596-05-9,199596059,"JIB 04","JIB-04 Z-isomer","JIB04 Zisomer",(E)-5-chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine,(E)5chloro2(2(phenyl(pyridin2yl)methylene)hydrazinyl
)pyridine,NSC693627,"JIB-04, NSC 693627","JIB04, NSC 693627",C17H13ClN4,199596-24-2,199596242,CHEMBL1982368,"Jib-04 (nsc 693627) -z","Jib04 (nsc 693627) z",NSC-693627,(Z)-1-(5-chloropyridin-2-yl)-2,(Z
)1(5chloropyridin2yl)2,S7281}

> <pdid>
PD012660

> <targets>
{"Histone demethylases"}

> <classes>
{}

> <pubchem_cids>
{6519698}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.1607   -3.8779    0.0000 S   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5151    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
 23 10  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
M  END
> <name>
CCI_2022

> <id>
30900

> <plate>
HYCPK24638

> <well>
M18

> <supplier_cmpd_name>
Pioglitazone

> <ctcr_id>
2804

> <supplier_cmpd_id>
HY-13956

> <smiles>
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

> <pd_targets>
{FABI,ABCB11,PPARA,CISD2,PPARG,CISD1,MAOB,ALDH1A1,AKR1B1,CYP3A4,ABCC4,MAOA,CA2,RXRA,TRPM3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Unclassified protein",Oxidoreductase,"Primary active transporter","Nuclear receptor","Cytochrome P450",Lyase,"ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","ATP-binding cassette transporter family","Nuclear hormone receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Cytochrome P450","Carbonic anhy
drases","Voltage-gated ion channels","ABCB subfamily","1C. Peroxisome proliferator-activated receptors","CYP3 family","ABCC subfamily","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Platelet activation","signalin
g and aggregation","O2/CO2 exchange in erythrocytes","Ion channel transport","Metabolism of steroids","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Bile acid and bile salt metabol
ism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Amine Oxidase reactions","Ethanol oxidation","Metabolism of steroid hormones","Biosynthesis of DHA
-derived SPMs","Platelet degranulation","TRP channels","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Biogenic amine
s are oxidatively deaminated to aldehydes by MAOA and MAOB","Pregnenolone biosynthesis","Biosynthesis of maresins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis 
of maresin-like SPMs"}

> <broad_targets>
{PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{RESTW131,Pioglitazone,111025-46-8,111025468,Actos,105355-27-9,105355279,Pioglitazona,Pioglitazonum,Glustin,"Pioglitazonum (INN-Latin)","Pioglitazonum (INNLatin)","Pioglitazona (INN-Spanish)","Pioglit
azona (INNSpanish)","5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(5ethylpyridin2yl)ethoxy)benzyl)thiazolidine2,4dione",Zactos,Duetact,"U 72107",AD-4833,AD4833,Pioglit,T021
4,S2590,Prestw-1314,Pioglitazone}

> <pdid>
PD009788

> <targets>
{Ferroptosis,PPAR}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{4829}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -7.7876    6.0110    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
30901

> <plate>
HYCPK24643

> <well>
K10

> <supplier_cmpd_name>
JSH-23

> <ctcr_id>
1707

> <supplier_cmpd_id>
HY-13982

> <smiles>
Cc1ccc(NCCCc2ccccc2)c(N)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{RELA}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{SH2,JSH-23,JSH23,749886-87-1,749886871,"4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine","4MethylN1(3phenylpropyl)benzene1,2diamine","JSH 23","4-Methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine","4Meth
yl1N(3phenylpropyl)benzene1,2diamine","4-Methyl-N1-(3-phenylpropyl)-1,2-phenylenediamine","4MethylN1(3phenylpropyl)1,2phenylenediamine","NF-kappaB Activation Inhibitor II, JSH-23","NFkappaB Activation
 Inhibitor II, JSH23",NFKB-activation-i,NFKBactivationi,T1930,SY-JSH-23,S7351}

> <pdid>
PD010342

> <targets>
{"Nf-kappa nuclear translocation",NF-?B,NF-??B,NF-ºB}

> <classes>
{NF-?B,NF-ºB}

> <pubchem_cids>
{16760588}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 S   0  0
    6.4983   -0.7414    0.0000 O   0  0
    6.5005   -2.2411    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 Cl  0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 Cl  0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
 12 23  1  0
 23 24  2  0
 24  8  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
30902

> <plate>
HYCPK24644

> <well>
A9

> <supplier_cmpd_name>
Nav1.7 inhibitor

> <ctcr_id>
15629

> <supplier_cmpd_id>
HY-13985

> <smiles>
CS(=O)(=O)NC(=O)c1cc(Cl)c(COc2ccc(Cl)c(Cl)c2)cc1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13985,"Nav1.7 inhibitor","Nav1.7 inhibitor"}

> <pdid>
PD101698

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5135    8.2356    0.0000 C   0  0
   -6.6588    9.7158    0.0000 O   0  0
   -8.1276   10.0203    0.0000 C   0  0
   -8.8710    8.7174    0.0000 N   0  0
   -7.8617    7.6078    0.0000 C   0  0
   -3.9169    9.7451    0.0000 O   0  0
   -2.6194   10.4978    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 O   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 17 26  1  0
 26 27  1  0
  1 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
CCI_2022

> <id>
30903

> <plate>
HYCPK24636

> <well>
N11

> <supplier_cmpd_name>
Merimepodib

> <ctcr_id>
11794

> <supplier_cmpd_id>
HY-13986

> <smiles>
C(=O)(NCc1cc(ccc1)NC(=O)Nc1cc(c(cc1)c1ocnc1)OC)O[C@@H]1COCC1

> <pd_targets>
{IMPDH2,IMPDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Potential therapeutics for SARS"}

> <broad_targets>
{IMPDH1}

> <broad_moa>
{"inosine monophosphate dehydrogenase inhibitor"}

> <synonyms>
{Merimepodib,198821-22-6,198821226,VX-497,VX497,MMPD,UNII-2ZL2BA06FU,UNII2ZL2BA06FU,2ZL2BA06FU,VI-21497,VI21497,CHEMBL304087,"VI-21,497","VI21,497","MERIMEPODIB, VI-21497, VX-497","MERIMEPODIB, VI2149
7, VX497",C23H24N4O6,"Vx 497","Merimepodib (USAN:INN)",Merimebodib,"Merimepodib (USAN/INN)",SCHEMBL329922,GTPL10741,DT,T3444}

> <pdid>
PD008706

> <targets>
{Antiviral,IMPDH,HBV,HCV}

> <classes>
{Immunology/Inflammation,Metabolism,Anti-infection}

> <pubchem_cids>
{153241}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    8.0979   -2.9056    0.0000 C   0  0
    9.5757   -3.1673    0.0000 C   0  0
   10.0888   -4.5777    0.0000 C   0  0
   11.5667   -4.8395    0.0000 C   0  0
   12.2044   -6.1830    0.0000 N   0  0
   13.6896   -5.9723    0.0000 N   0  0
   13.9481   -4.4948    0.0000 N   0  0
   12.6228   -3.7923    0.0000 N   0  0
    7.5847   -1.4952    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 14  1  0
 28 23  1  0
 13 29  1  0
 29 30  1  0
 30 10  1  0
M  END
> <name>
CCI_2022

> <id>
30904

> <plate>
HYCPK24637

> <well>
H20

> <supplier_cmpd_name>
AT-56

> <ctcr_id>
13057

> <supplier_cmpd_id>
HY-13988

> <smiles>
C(CCc1n[nH]nn1)CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T5,AT-56,AT56,162640-98-4,162640984,"AT 56",C25H27N5,SCHEMBL6256621,SCHEMBL9053582,GTPL10261,AOB1707,DTXSID00471559,EX-A272,EXA272,SYN5067,BCP08667,ZINC1540772,MFCD18086874,AKOS024457667,NCGC00370706
-02,NCGC0037070602,AS-16433,AS16433,DA-35321,DA35321,HY-13988,HY13988,B5445,CS-0009130,CS0009130,FT-0700233,FT0700233,J-009959,J009959,T1866}

> <pdid>

> <targets>
{L-PGDS,PGE synthase}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{11741525}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6060   -2.9986    0.0000 C   0  0
    3.9082   -3.7449    0.0000 C   0  0
    3.9139   -5.2448    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.7956   -2.6322    0.0000 C   0  0
   -6.2821   -2.4315    0.0000 N   0  0
   -6.8516   -1.0439    0.0000 C   0  0
   -5.9346    0.1432    0.0000 C   0  0
   -4.4481   -0.0574    0.0000 C   0  0
   -3.5307    1.1294    0.0000 C   0  0
   -8.3385   -0.8401    0.0000 N   0  0
   -8.9061    0.5484    0.0000 C   0  0
   -9.2576   -2.0255    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  8  1  0
 18 13  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
30905

> <plate>
HYCPK24640

> <well>
I21

> <supplier_cmpd_name>
R121919

> <ctcr_id>
15193

> <supplier_cmpd_id>
HY-14127

> <smiles>
CCCN(CCC)c1cc(C)nc2c(c(C)nn12)c3cnc(cc3C)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NBI30775,HY-14127,R121919,R121919}

> <pdid>
PD046449

> <targets>
{CRFR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    2.5919    1.5012    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -2.5923    1.5001    0.0000 C   0  0
   -7.7884    1.5180    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 18 22  1  0
 16 23  1  0
  9 24  1  0
M  END
> <name>
CCI_2022

> <id>
30906

> <plate>
HYCPK24640

> <well>
M13

> <supplier_cmpd_name>
CP 376395

> <ctcr_id>
13088

> <supplier_cmpd_id>
HY-14130

> <smiles>
CCC(CC)NC1=CC(=NC(=C1C)OC2=C(C=C(C=C2C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CRHR1}

> <broad_moa>
{"corticotropin releasing factor receptor antagonist"}

> <synonyms>
{CP-376395,CP376395,175140-00-8,175140008,"CP 376395",UNII-5113G7FP34,UNII5113G7FP34,"CP-376395 hydrochloride","CP376395 hydrochloride","3,6-Dimethyl-N-(Pentan-3-Yl)-2-(2,4,6-Trimethylphenoxy)pyridin-
4-Amine","3,6DimethylN(Pentan3Yl)2(2,4,6Trimethylphenoxy)pyridin4Amine",5113G7FP34,4-Pyridinamine,4Pyridinamine,N-(1-ethylpropyl)-3,N(1ethylpropyl)3,6-dimethyl-2-(2,6dimethyl2(2,4,6-trimethylphenoxy),
6trimethylphenoxy),T4329}

> <pdid>
PD049099

> <targets>
{CRF1,CRFR}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{9862166}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    9.1244   -2.5455    0.0000 Cl  0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5231    4.9024    0.0000 Cl  0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 O   0  0
    3.9195   -5.8781    0.0000 N   0  0
    4.5250   -7.2514    0.0000 N   0  0
    3.6414   -8.4636    0.0000 C   0  0
    4.2492   -9.8349    0.0000 C   0  0
    5.7408   -9.9941    0.0000 C   0  0
    6.6244   -8.7820    0.0000 C   0  0
    6.0165   -7.4107    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
  6 15  1  0
 15  3  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
  4 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
30907

> <plate>
HYCPK24637

> <well>
M10

> <supplier_cmpd_name>
Rimonabant (Hydrochloride)

> <ctcr_id>
16043

> <supplier_cmpd_id>
HY-14137

> <smiles>
Cl.Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SR 141716A (Hydrochloride)",HY-14137,"Rimonabant (Hydrochloride)","Rimonabant (Hydrochloride)"}

> <pdid>
PD003150

> <targets>
{Bacterial,Cannabinoid Receptor}

> <classes>
{Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    4.7904  -13.5196    0.0000 Cl  0  0
    4.0405  -12.2205    0.0000 C   0  0
    2.5405  -12.2205    0.0000 C   0  0
    1.7905  -10.9214    0.0000 C   0  0
    2.5405   -9.6223    0.0000 C   0  0
    1.7928   -8.3210    0.0000 O   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0406   -9.6224    0.0000 C   0  0
    4.7905  -10.9215    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 10  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
CCI_2022

> <id>
30908

> <plate>
HYCPK24635

> <well>
H7

> <supplier_cmpd_name>
CLP-3094

> <ctcr_id>
14351

> <supplier_cmpd_id>
HY-141487

> <smiles>
Clc1ccc(OCCSc2nc3ccccc3[nH]2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-141487,CLP-3094,CLP-3094}

> <pdid>
PD157829

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.1651   -1.2500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -5.1819   -6.0161    0.0000 O   0  0
   -5.1746   -7.5169    0.0000 C   0  0
   -6.4684   -8.2760    0.0000 C   0  0
   -6.4580   -9.7759    0.0000 C   0  0
   -5.1538  -10.5169    0.0000 C   0  0
   -3.8600   -9.7579    0.0000 C   0  0
   -2.5558  -10.4989    0.0000 C   0  0
   -3.8704   -8.2580    0.0000 N   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
    0.0156   -5.9927    0.0000 O   0  0
    1.3117   -5.2360    0.0000 C   0  0
    2.6160   -5.9769    0.0000 C   0  0
    3.9098   -5.2179    0.0000 C   0  0
    3.8994   -3.7180    0.0000 C   0  0
    2.5952   -2.9770    0.0000 C   0  0
    2.5883   -1.9770    0.0000 C   0  0
    1.3014   -3.7360    0.0000 N   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 10 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
 20 29  2  0
 29  8  1  0
  6 30  2  0
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
30909

> <plate>
HYCPK24637

> <well>
H22

> <supplier_cmpd_name>
NX-13

> <ctcr_id>
14699

> <supplier_cmpd_id>
HY-141521

> <smiles>
Cc1cccc(Oc2cc(Oc3cccc(C)n3)cc(Oc4cccc(C)n4)c2)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-141521,NX-13,NX-13}

> <pdid>
PD157832

> <targets>
{NOD-like Receptor (NLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    4.2111   -6.5099    0.0000 C   0  0
    5.7036   -6.3609    0.0000 O   0  0
    3.5939   -7.8779    0.0000 N   0  0
    4.4693   -9.0970    0.0000 C   0  0
    3.9880  -10.5042    0.0000 C   0  0
    5.1985  -11.3902    0.0000 C   0  0
    6.4151  -10.5127    0.0000 N   0  0
    7.8400  -10.9812    0.0000 C   0  0
    5.9565   -9.0845    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 21  2  0
M  END
> <name>
CCI_2022

> <id>
30910

> <plate>
HYCPK24634

> <well>
D11

> <supplier_cmpd_name>
SCD1 inhibitor-4

> <ctcr_id>
14092

> <supplier_cmpd_id>
HY-141525

> <smiles>
Cc1c(ncn1Cc2cccc(c2)C(F)(F)F)C(=O)Nc3ccn(C)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-141525,"SCD1 inhibitor-4","SCD1 inhibitor-4"}

> <pdid>
PD157833

> <targets>
{Stearoyl-CoA Desaturase (SCD)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    4.0497   -4.4250    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0451   -7.0250    0.0000 N   0  0
    1.7932   -8.3203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  2  0
M  END
> <name>
CCI_2022

> <id>
30911

> <plate>
HYCPK24645

> <well>
C22

> <supplier_cmpd_name>
Zileuton

> <ctcr_id>
6917

> <supplier_cmpd_id>
HY-14164

> <smiles>
CC(N(O)C(N)=O)c1sc2ccccc2c1

> <pd_targets>
{PTGES,ALOX5,ALOX5AP,ALOX15,LTA4H,LMNA,ALOX12,LTB4R,EPHX2,GAA,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor",Isomerase,Oxidoreductase,Protease,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Metallo protease","Sm
all molecule receptor (family A GPCR)","Serine protease","Cytochrome P450 family 1","Metallo protease MAE clan","Lipid-like ligand receptor (family A GPCR)","Serine protease SC clan","Cytochrome P450 
family 1A","Metallo protease M1 family","Leukotriene receptor","Serine protease S33 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Peptidases and proteinases","G protein-coupled receptors",Hydrolases,"3.2.1.- Glycosidases","Cytochrome P450","Prostaglandin synthases",Lipoxygenases,"MA: Met
allo (M) Peptidases","Leukotriene receptors","CYP1 family","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction",Disease,"Metabolism of lipids",Mitotic,"Signaling by GPCR","Diseases of metabolism","Biological oxidations","Fatty acid metabolism","Biosynthesis of spec
ialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Arachidonic acid metabolism","Biosynthesis of D
PA-derived SPMs","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Synthesis of 5-eicosatetraenoic acids","Biosynthesis of aspirin-triggered D-series resolvins","Mitotic Anaphase",
"Eicosanoid ligand-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)",Xenobiotics,"Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-deriv
ed protectins and resolvins","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived maresins","Leukotriene receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","In
itiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"leukotriene synthesis inhibitor","lipoxygenase inhibitor"}

> <synonyms>
{CCG-213571,CCG213571,CS-1563,CS1563,ZILEUTON,111406-87-2,111406872,Zyflo,Leutrol,1-(1-(Benzo(b)thiophen-2-yl)ethyl)-1-hydroxyurea,1(1(Benzo(b)thiophen2yl)ethyl)1hydroxyurea,Zileutonum,"Abbott 64077",
"Zileutonum (INN-Latin)","Zileutonum (INNLatin)",1-(1-(1-benzothiophen-2-yl)ethyl)-1-hydroxyurea,1(1(1benzothiophen2yl)ethyl)1hydroxyurea,A-64077,A64077,N-(1-Benzo(b)thien-2-ylethyl)-N-hydr,N(1Benzo(b
)thien2ylethyl)Nhydr,T0477,SAM001246738,1505906,Prestw-1365,Zileuton,CPD000466377}

> <pdid>
PD000269

> <targets>
{Ferroptosis,Lipoxygenase}

> <classes>
{5-lipoxygenase inhibitor,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{60490}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 C   0  0
   -4.3532   -1.3016    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1063   -0.0094    0.0000 O   0  0
   -8.1022   -2.6072    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 S   0  0
   -2.1890   -3.7554    0.0000 C   0  0
   -2.6552   -5.1812    0.0000 C   0  0
   -0.7211   -3.4468    0.0000 C   0  0
   -1.1876   -4.8722    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31  7  1  0
 31 32  2  0
 32  4  1  0
M  END
> <name>
CCI_2022

> <id>
30912

> <plate>
HYCPK24637

> <well>
L19

> <supplier_cmpd_name>
MK-886

> <ctcr_id>
6219

> <supplier_cmpd_id>
HY-14166

> <smiles>
CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1

> <pd_targets>
{ALOX5AP,PTGES,PTGS1,MAPT,KMT2A,MEN1,BLM,REP,ALOX5,PTGES2,ALOX15,NPSR1,CYP2C9,TP53,CYP3A4,MAPK1,SKA,PTGS2,KDM4E,RORC,HPGD,POLB,CYP1A2,HSD17B10,PPARA,RECQL,ALD,LEF,USP2,LMNA,HIF1A,THPO,FTL,NFO,TBXAS1,A
PEX1,CASP7,CYP2C19,NFKB1,TSHR,AMPC,CHRM1,PMP22,GMNN,MPEG1,MTOR}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Other nuclear protein","Unclassified protein",Isomerase,Oxidoreductase,Reader,Transferase,"Family A
 G protein-coupled receptor","Cytochrome P450",Kinase,Eraser,"Nuclear receptor",Protease,Hydrolase,Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3",
"Protein Kinase","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Cytochrome P450 family 5","Small molecule receptor (fami
ly A GPCR)","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 3A","CMGC protein kinase group","Jumonji domain-containing","Nuclear hormone receptor subfamily
 1 group F","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group C","Metallo protease MAE clan","Cysteine protease CA clan","Cytochrome P450 family 5A","Cysteine protease CD clan","
Glycohormone receptor","Monoamine receptor","Atypical protein kinase group","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group C member 1","Metallo protease M34 family","Cysteine protease C19 family","Cysteine protease C1A fami
ly","Cytochrome P450 5A1","Cysteine protease C14 family","Cytochrome P450 2C19","Acetylcholine receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP 
subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Eicosanoid turnover","Anti-infective targets","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Nuclear 
hormone receptors","Peptidases and proteinases","Prostaglandin synthases",Cyclooxygenase,"Viral protein targets",Lipoxygenases,"Neuropeptide S receptor","CYP2 family: drug metabolising subset","CYP3 f
amily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP1 family","2.1.1.43 Histone methyltransferases (HMTs)","1C. Peroxisome p
roliferator-activated receptors","CA: Cysteine (C) Peptidases",CYP5,"CYP7 and CYP8 families","CD: Cysteine (C) Peptidases","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)",Atypi
cal,"Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","C14: Caspase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ER
K subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair",Disease,"Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Hemostasis,"Vesicle-mediated transport","Prog
rammed Cell Death","Signal Transduction","Developmental Biology","Metabolism of lipids","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Biological oxidat
ions","Cell Cycle Checkpoints","Innate Immune System","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of amino acids and derivatives",Mitotic,"Cellular responses to stress","Plate
let activation","signaling and aggregation","Membrane Trafficking",Apoptosis,"Cytokine Signaling in Immune system","Signaling by GPCR","Nervous system development","Fatty acid metabolism","Neurotransm
itter receptors and postsynaptic signal transmission","Homology Directed Repair","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Phase I - Fun
ctionalization of compounds","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism",
"Metabolism of steroids","Uptake and actions of bacterial toxins","M Phase","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","trans-Golgi Network Vesicle Budding","Intrinsic Path
way for Apoptosis","Signaling by Interleukins","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Arachidonic acid metabolis
m","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Leish
mania parasite growth and survival","Cytochrome P450 - arranged by substrate type","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX1","Regulation of cholesterol biosynthesis by SRE
BP (SREBF)","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Go
lgi Associated Vesicle Biogenesis","Apoptotic factor-mediated response","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Synthesis of 5-eicosatetraenoic acids
","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","SARS-CoV-2 Genome Replication and Transcription","Biosyn
thesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","MyD88 cascade initiated on pl
asma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","RUNX1 regulates genes involved in megakaryocy
te differentiation and platelet function","Activation of gene expression by SREBF (SREBP)","Regulation of TP53 Activity","Mitotic Anaphase",Eicosanoids,"Cytochrome c-mediated apoptotic response","Inte
rleukin-1 signaling","Amine ligand-binding receptors","Activation of the pre-replicative complex","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Replication of
 the SARS-CoV-2 genome","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1
 reactions","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Deg
radation","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Presynapti
c phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{SR-01000076049,SR01000076049,NCGC00025106-01,NCGC0002510601,MK-886,MK886,118414-82-7,118414827,"MK 886",UNII-080626SQ8C,UNII080626SQ8C,"L-663,536","L663,536",CHEMBL29097,CHEBI:75390,"L 663536","MK-88
6 (L-663,536)","MK886 (L663,536)",L-663536,L663536,080626SQ8C,SMR000466278,Tocris-1311,Tocris1311,Curator_000017,Curator000017,Curator-000017,"Curator 000017",Lopac0_000774,Lopac0000774,Lopac0-000774,
"Lopac0 000774",cc-719,cc719,MLS000758280,T6893,SAM001247075,CPD000466278}

> <pdid>
PD003183

> <targets>
{Apoptosis,FLAP,Leukotriene Receptor,PPAR}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{3651377}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 Cl  0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 O   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
30913

> <plate>
HYCPK24637

> <well>
A12

> <supplier_cmpd_name>
GW842166X

> <ctcr_id>
5240

> <supplier_cmpd_id>
HY-14167

> <smiles>
FC(F)(F)c1nc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC3CCOCC3

> <pd_targets>
{CNR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Cannabinoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Cannabinoid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
{CNR2}

> <broad_moa>
{"cannabinoid receptor agonist"}

> <synonyms>
{2455AH,BDBM50211843,s2778,BCP9000755,666260-75-9,666260759,GW842166X,"GW 842166X",GW-842166X,GW842166,"GW 842166",UNII-VL1I6P2DZ8,UNIIVL1I6P2DZ8,VL1I6P2DZ8,GW-842166,CHEMBL225411,842166X,"GW-842,166X
","GW842,166X",cc-723,cc723,MLS006010287,C18H17Cl2F3N4O2,SCHEMBL3015040,DTXSID60216786,HMS,T6527,S2778}

> <pdid>
PD010578

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{10253143}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -5.2189   -7.4837    0.0000 O   0  0
   -6.5065   -5.2274    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5627    0.0004    0.0000 C   0  0
   -3.8792    2.2803    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24  4  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
CCI_2022

> <id>
30914

> <plate>
HYCPK24641

> <well>
H17

> <supplier_cmpd_name>
Bexarotene

> <ctcr_id>
6241

> <supplier_cmpd_id>
HY-14171

> <smiles>
Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C

> <pd_targets>
{RXRA,RXRB,RXRG,PPARG,RORC,RARA,BLM,KMT2A,MEN1,RARB,RECQL,RARG,CYP26A1,CYP26B1,NR1H2,NR4A2,NR1H3}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Nuclear receptor",Reader,"Cytochrome P450","Nuclear hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome 
P450 family 26","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group
 B","Cytochrome P450 family 26A","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear
 hormone receptor subfamily 2 group B member 3","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 gr
oup B member 1","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Cytochrome P450 26A1","Nuclear hormone receptor subfamily 1 group H mem
ber 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","2B. Retinoid X receptors","1C. Peroxisome proliferator-activated receptors","1F. Retinoic acid-related orphans","1B. Retinoic acid rec
eptors",CYP24,"CYP26 and CYP27 families","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","DNA Repair","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","DNA Double-Stran
d Break Repair","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway",SUMOylation,"Homology Directed Repair","Phase I - Functionalization of compounds","Bile acid and bile s
alt metabolism","Nuclear Receptor transcription pathway","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous
 Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Synthesis of bile acids and bile salts","MECP2 regulates transcription factors","RUNX3 Regulates 
Immune Response and Cell Migration","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)",Vitamins,"Synthesis of bile acids and bile salts via 27-hydroxycholesterol","H
omologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{Bexarotene,153559-49-0,153559490,Targretin,Targrexin,LGD1069,"LGD 1069",LGD-1069,LG100069,UNII-A61RXM4375,UNIIA61RXM4375,Targretyn,"4-(1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl)benz
oic acid","4(1(3,5,5,8,8pentamethyl6,7dihydronaphthalen2yl)ethenyl)benzoic acid",166175-31-1,166175311,CHEMBL1023,"LG 100069",LG-100069,Targret,CHEBI:5,T6410,11571,bexarotene,BEXAROTENE}

> <pdid>
PD003617

> <targets>
{RXR AGONIST,Autophagy,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{82146}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    1.8998   -4.8265    0.0000 O   0  0
    3.3918   -4.6723    0.0000 C   0  0
    4.0055   -3.3026    0.0000 C   0  0  1  0  0  0
    3.1234   -2.0885    0.0000 N   0  0
    1.6307   -2.2444    0.0000 S   0  0
    2.5118   -3.4583    0.0000 O   0  0
    1.0201   -3.6145    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 Cl  0  0
   -0.7500   -1.0323    0.0000 S   0  0
    5.4982   -3.1467    0.0000 C   0  0
    6.3804   -4.3609    0.0000 C   0  0
    7.8723   -4.2050    0.0000 F   0  0
    7.2615   -5.5748    0.0000 F   0  0
    5.7698   -5.7310    0.0000 F   0  0
    6.1063   -1.7746    0.0000 C   0  0
    5.2233   -0.5620    0.0000 F   0  0
    6.7146   -0.4035    0.0000 F   0  0
    7.5978   -1.6156    0.0000 F   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13  8  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
> <name>
CCI_2022

> <id>
30915

> <plate>
HYCPK24646

> <well>
C21

> <supplier_cmpd_name>
Begacestat

> <ctcr_id>
15890

> <supplier_cmpd_id>
HY-14175

> <smiles>
OC[C@@H](NS(=O)(=O)c1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSI-953,HY-14175,Begacestat,Begacestat}

> <pdid>
PD016429

> <targets>
{³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.9040    1.5957    0.0000 C   0  0
    4.7856    2.8092    0.0000 N   0  0
    4.1755    4.1795    0.0000 C   0  0
    5.0572    5.3931    0.0000 C   0  0
    4.4471    6.7634    0.0000 C   0  0
    2.9553    6.9202    0.0000 C   0  0
    2.0736    5.7066    0.0000 C   0  0
    2.6837    4.3363    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.6929    4.0817    0.0000 C   0  0
   -0.3385    5.5341    0.0000 C   0  0
   -1.4234    6.5700    0.0000 C   0  0
   -2.8629    6.1484    0.0000 C   0  0
   -3.2176    4.6910    0.0000 C   0  0
   -2.1327    3.6551    0.0000 C   0  0
    4.5141    0.2246    0.0000 C   0  0
    3.7572   -1.0557    0.0000 C   0  0
    4.7626   -2.1689    0.0000 C   0  0
    6.1320   -1.5566    0.0000 C   0  0
    7.4322   -2.3046    0.0000 C   0  0
    5.9729   -0.0651    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  4  1  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20  2  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  5 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
30916

> <plate>
HYCPK24644

> <well>
O13

> <supplier_cmpd_name>
PPQ-102

> <ctcr_id>
13553

> <supplier_cmpd_id>
HY-14179

> <smiles>
Cn1c2c3C(Nc4ccccc4n3c(c2c(=O)n(C)c1=O)c1ccccc1)c1ccc(C)o1

> <pd_targets>
{MAPT,CFTR}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel","Other ion channel","Chloride channel","Cystic fibrosis transmembrane conductance regulator"}

> <pathway_chembl>
{"Ion channels","Other ion channels","Chloride channels",CFTR}

> <pathway_reactome>
{"Neuronal System",Autophagy,"Transmission across Chemical Synapses",Macroautophagy,"Neurotransmitter receptors and postsynaptic signal transmission","Selective autophagy","Activation of NMDA receptor
s and postsynaptic events",Aggrephagy,"Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PQ10,PPQ-102,PPQ102,931706-15-9,931706159,"PPQ 102",CHEMBL1087004,SCHEMBL11907613,AOB6019,HMS1856O19,BCP09625,EX-A2141,EXA2141,3977AH,BDBM50324734,CCG-80832,CCG80832,MFCD14824240,AKOS001913944,MCULE-
3852314849,MCULE3852314849,NCGC00119851-01,NCGC0011985101,AK340959,AS-55951,AS55951,DA-40404,DA40404,HY-14179,HY14179,FT-0701622,FT0701622,S0198,T1874}

> <pdid>
PD012647

> <targets>
{CFTR,Autophagy}

> <classes>
{Membrane transporter/Ion channel,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{16016583}

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
    6.5251   -8.2429    0.0000 O   0  0
    7.8215   -7.4884    0.0000 C   0  0
    9.1229   -8.2343    0.0000 O   0  0
    7.8158   -5.9876    0.0000 C   0  0
    6.5137   -5.2413    0.0000 C   0  0
    6.5081   -3.7404    0.0000 C   0  0
    5.2060   -2.9941    0.0000 C   0  0
    5.2003   -1.4933    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 C   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.2989  -12.7506    0.0000 C   0  0
    1.2989  -14.2506    0.0000 C   0  0
   -0.0001  -15.0006    0.0000 C   0  0
   -1.2992  -14.2507    0.0000 C   0  0
   -1.2992  -12.7507    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4886    0.0000 C   0  0
   10.3985   -2.9886    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8005   -2.9887    0.0000 C   0  0
   11.6968   -3.7416    0.0000 C   0  0
   11.6947   -5.2416    0.0000 O   0  0
   12.9971   -2.9938    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 22 31  1  0
 31 32  2  0
 32 19  1  0
  8 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
30917

> <plate>
HYCPK24640

> <well>
I7

> <supplier_cmpd_name>
Cinaciguat

> <ctcr_id>
13334

> <supplier_cmpd_id>
HY-14181

> <smiles>
OC(=O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(cc1)C(=O)O

> <pd_targets>
{GUCY1A2,GUCY1B1,GUCY1A1}

> <pathway_gtopdb>
{Enzyme,Lyase,"Guanylate cyclase","Soluble guanylate cyclase"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{}

> <broad_targets>
{GUCY1A3,GUCY1B3}

> <broad_moa>
{"guanylate cyclase activator"}

> <synonyms>
{Cinaciguat,329773-35-5,329773355,"BAY 58-2667","BAY 582667",BAY582667,UNII-59K0Y58UAD,UNII59K0Y58UAD,BAY-58-2667,59K0Y58UAD,"Cinaciguat (INN:JAN)",cinaciguatum,Z90,"Cinaciguat (JAN/INN)",SCHEMBL24926
7,GTPL5168,CHEMBL1236936,"Cinaciguat (BAY 58-2667)","Cinaciguat (BAY 582667)",DTXSID40954614,QCR-279,QCR279,CHEBI:14,T1984}

> <pdid>
PD051027

> <targets>
{sGC,Guanylate Cyclase}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{9808022}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 S   0  0
    3.8964    0.7545    0.0000 O   0  0
    5.1966    0.0070    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 O   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 N   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 Br  0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -7.8004   -2.9888    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 Br  0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 13 25  2  0
 25  9  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <name>
CCI_2022

> <id>
30918

> <plate>
HYCPK24640

> <well>
K13

> <supplier_cmpd_name>
Macitentan

> <ctcr_id>
6537

> <supplier_cmpd_id>
HY-14184

> <smiles>
CCCN[S](=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3

> <pd_targets>
{EDNRA,EDNRB}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Endothelin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Endothelin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{EDNRA,EDNRB}

> <broad_moa>
{"endothelin receptor antagonist"}

> <synonyms>
{Macitentan,441798-33-0,441798330,Opsumit,ACT-064992,ACT064992,"ACT 064992",UNII-Z9K9Y9WMVL,UNIIZ9K9Y9WMVL,Z9K9Y9WMVL,CHEBI:76607,Actelion-1,Actelion1,"Macitentan (USAN:INN)",macitentanum,"zlchem 5","
Opsumit (TN)",1258428-05-5,1258428055,"Macitentan (JAN/USAN)",(non-labelled)Macitentan-d7,(nonlabelled)Macitentand7,M,T2561,S8051}

> <pdid>
PD009165

> <targets>
{Endothelin Receptor,Apoptosis}

> <classes>
{GPCR & G Protein,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{16004692}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   11.6164    2.7035    0.0000 C   0  0
   11.1693    4.1353    0.0000 C   0  0
   12.1858    5.2384    0.0000 C   0  0
   11.7388    6.6702    0.0000 C   0  0
   10.2753    6.9990    0.0000 C   0  0
    9.8282    8.4308    0.0000 F   0  0
    9.2588    5.8959    0.0000 C   0  0
    9.7057    4.4640    0.0000 C   0  0
    8.6864    3.3624    0.0000 C   0  0
    9.1310    1.9298    0.0000 O   0  0
    7.2226    3.6934    0.0000 N   0  0
    6.2033    2.5918    0.0000 C   0  0
    4.7397    2.9206    0.0000 C   0  0
    3.7233    1.8175    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -0.2015    3.2154    0.0000 C   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    5.6339    0.0569    0.0000 C   0  0
    6.0810   -1.3749    0.0000 Cl  0  0
    6.6503    1.1600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 18  1  0
 31 26  1  0
 15 32  1  0
 32 33  1  0
 32 34  2  0
 34 12  1  0
M  END
> <name>
CCI_2022

> <id>
30919

> <plate>
HYCPK24640

> <well>
K11

> <supplier_cmpd_name>
Lixivaptan

> <ctcr_id>
15205

> <supplier_cmpd_id>
HY-14185

> <smiles>
Cc1ccc(F)cc1C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc5ccccc35)c(Cl)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VPA-985,"WAY-VPA 985",HY-14185,Lixivaptan,Lixivaptan}

> <pdid>
PD048423

> <targets>
{Vasopressin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -1.3167   -8.2533    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
30920

> <plate>
HYCPK24636

> <well>
F4

> <supplier_cmpd_name>
Ditolylguanidine

> <ctcr_id>
14518

> <supplier_cmpd_id>
HY-14218

> <smiles>
Cc1ccccc1NC(=N)Nc2ccccc2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3-Di-o-tolylguanidine",DTG,HY-14218,Ditolylguanidine,Ditolylguanidine}

> <pdid>
PD021896

> <targets>
{Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
   -9.0893   -0.7771    0.0000 O   0  0
  -10.4010    1.4661    0.0000 N   0  0
  -11.6971    0.7094    0.0000 C   0  0
  -13.0013    1.4503    0.0000 C   0  0
  -14.2951    0.6913    0.0000 C   0  0
  -14.2848   -0.8086    0.0000 C   0  0
  -15.5786   -1.5676    0.0000 C   0  0
  -12.9806   -1.5496    0.0000 N   0  0
  -11.6867   -0.7907    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 16 28  2  0
 28 12  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
30921

> <plate>
HYCPK24642

> <well>
M4

> <supplier_cmpd_name>
Omecamtiv mecarbil

> <ctcr_id>
3504

> <supplier_cmpd_id>
HY-14233

> <smiles>
COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F

> <pd_targets>
{MYH6,MYH7,MYH7B,MYL2,MYL3,MYL4,MYL7}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{MYBPC3}

> <broad_moa>
{"cardiac myosin activator"}

> <synonyms>
{"Omecamtiv mecarbil",873697-71-3,873697713,"Omecamtiv mecarbil (CK-1827452)","Omecamtiv mecarbil (CK1827452)",CK-1827452,CK1827452,"CK 1827452",UNII-2M19539ERK,UNII2M19539ERK,AMG-423,AMG423,CHEMBL180
0955,2M19539ERK,CK-452,CK452,"Omecamtiv mecarbil (USAN:INN)",omecamtiv-mecarbil,omecamtivmecarbil,"omecamtiv mercarbil",MLS006011266,SCHEMB,T2006,S2623}

> <pdid>
PD010915

> <targets>
{ATPase,Myosin}

> <classes>
{Transmembrane Transporters,Cytoskeleton}

> <pubchem_cids>
{11689883}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    4.7990   -5.7292    0.0000 C   0  0
    4.0459   -7.0264    0.0000 C   0  0
    3.2992   -5.7255    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0  1  0  0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.0282   -7.0436    0.0000 C   0  0
   -0.4718   -7.0397    0.0000 F   0  0
    0.2747   -8.3406    0.0000 F   0  0
    1.7745   -8.3448    0.0000 F   0  0
    4.7936   -8.3277    0.0000 C   0  0
    6.2936   -8.3308    0.0000 C   0  0
    7.0409   -9.6314    0.0000 C   0  0
    8.5409   -9.6345    0.0000 F   0  0
    6.2882  -10.9289    0.0000 C   0  0
    4.7882  -10.9258    0.0000 C   0  0
    4.0409   -9.6252    0.0000 C   0  0
    2.5409   -9.6221    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30922

> <plate>
HYCPK24640

> <well>
M5

> <supplier_cmpd_name>
Glucocorticoid receptor agonist

> <ctcr_id>
15234

> <supplier_cmpd_id>
HY-14234

> <smiles>
CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c3cc(F)ccc3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14234,"Glucocorticoid receptor agonist","Glucocorticoid receptor agonist"}

> <pdid>
PD101680

> <targets>
{Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8978   -2.2504    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6047    7.4994    0.0000 C   0  0
   -2.6053    8.9994    0.0000 N   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  3  0
M  END
> <name>
CCI_2022

> <id>
30923

> <plate>
HYCPK24635

> <well>
N17

> <supplier_cmpd_name>
Letrozole

> <ctcr_id>
4575

> <supplier_cmpd_id>
HY-14248

> <smiles>
N#Cc1ccc(cc1)C(n2cncn2)c3ccc(cc3)C#N

> <pd_targets>
{CYP19A1,TSHR,CYP2C19,CYP3A4,CYP11B2,CYP11B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 19","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3"
,"Cytochrome P450 family 11","Cytochrome P450 family 19A","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 11B","Cytochrome P450 19A1","Cytochrom
e P450 2C19","Cytochrome P450 3A4","Cytochrome P450 11B2","Cytochrome P450 11B1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Metabolism of lipids","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving medi
ators (SPMs)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Endogenous sterols","Anti-inflammatory response favouring Lei
shmania parasite infection",Xenobiotics,"Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

> <synonyms>
{112809-51-5,112809515,Femara,"4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile","4,4'((1h1,2,4triazol1yl)methylene)dibenzonitrile",Letrozol,"CGS 20267",CGS-20267,CGS20267,"4-((4-cyanophenyl)-(1,
2,4-triazol-1-yl)methyl)benzonitrile","4((4cyanophenyl)(1,2,4triazol1yl)methyl)benzonitrile",LETRAZOLE,Femera,Benzonitrile,4,4'-(1H-1,4'(1H1,2,4-triazol-1-ylmethyl,4triazol1ylmethyl,T1590,719345,SAM00
1246649,Prestw-1025,"NSC 719345",Letrozole,CPD000466343}

> <pdid>
PD001661

> <targets>
{Aromatase,Autophagy}

> <classes>
{Non-steroidal aromatase inhibitor,Autophagy,Others}

> <pubchem_cids>
{3902}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    4.3327   -2.0011    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.4646   -2.0008    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.4995    0.7484    0.0000 O   0  0
    7.7988   -1.5020    0.0000 N   0  0
    9.0990   -0.7525    0.0000 C   0  0
   10.3991   -1.5006    0.0000 C   0  0
   11.6971   -0.7487    0.0000 C   0  0
   11.6950    0.7512    0.0000 C   0  0
   12.9937    1.5035    0.0000 C   0  0
   14.2917    2.2553    0.0000 N   0  0
   10.3949    1.4994    0.0000 C   0  0
    9.0969    0.7476    0.0000 C   0  0
   10.3928    3.0003    0.0000 C   0  0
   11.6903    3.7529    0.0000 F   0  0
    9.0925    3.7480    0.0000 F   0  0
   10.3900    4.5002    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 25  2  0
 25 18  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
30924

> <plate>
HYCPK24635

> <well>
B18

> <supplier_cmpd_name>
Bicalutamide

> <ctcr_id>
768

> <supplier_cmpd_id>
HY-14249

> <smiles>
CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <pd_targets>
{ABCB11,RORC,AR,PGR,AMPC,CYP2C19}

> <pathway_gtopdb>
{Transporter,"Transcription factor",Enzyme,"Primary active transporter","Nuclear receptor",Hydrolase,"ATP-binding cassette","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3
","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfa
mily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCB subfamily","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid recept
ors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of steroids","Gene
ric Transcription Pathway",SUMOylation,"Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Syn
thesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","RUNX2 regulates bone development","SUMOylation of intracellular receptors","Synthesis of bile acids and bile 
salts via 7alpha-hydroxycholesterol","RUNX2 regulates osteoblast differentiation","Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xeno
biotics,"CYP2E1 reactions"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{RESTW123,bicalutamide,90357-06-5,90357065,Casodex,Cosudex,"Bicalutamide (CDX)",Calutide,"ICI 176334",ICI-176334,ICI176334,"Bicalutamide (Casodex)",CHEMBL409,"ICI 176,334",MFCD00869971,Raffolutil,Kalu
mid,(R)-(-)Bicalutamide,(R)()Bicalutamide,SMR000466329,"Casodex (TN)",SR-01000759410,SR01000759410,BRN,T0380,SAM001246612,Prestw-1239,Bicalutamide,CPD000466329}

> <pdid>
PD000730

> <targets>
{Androgen Receptor,Autophagy}

> <classes>
{Autophagy,Others}

> <pubchem_cids>
{2375}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.9492   -0.8772    0.0000 C   0  0
   -4.9546   -1.9904    0.0000 C   0  0
   -4.2067   -3.2906    0.0000 C   0  0
   -2.7389   -2.9810    0.0000 C   0  0
   -1.6199   -3.9799    0.0000 O   0  0
   -3.8979    3.7504    0.0000 C   0  0
   -5.1969    4.5004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  1
 11 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
  8 20  1  0
 20 21  3  0
M  END
> <name>
CCI_2022

> <id>
30925

> <plate>
HYCPK24644

> <well>
K13

> <supplier_cmpd_name>
Levcromakalim

> <ctcr_id>
15699

> <supplier_cmpd_id>
HY-14255

> <smiles>
CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(-)-Cromakalim,"BRL 38227",HY-14255,Levcromakalim,Levcromakalim}

> <pdid>
PD013853

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.5504   -0.1033    0.0000 Cl  0  0
    4.0497   -4.4250    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -11.8422    5.2052    0.0000 C   0  0
  -13.3100    5.5145    0.0000 N   0  0
  -14.0571    4.2147    0.0000 C   0  0
  -15.5237    3.9003    0.0000 C   0  0
  -15.9848    2.4729    0.0000 C   0  0
  -14.9791    1.3599    0.0000 C   0  0
  -13.5124    1.6744    0.0000 C   0  0
  -13.0514    3.1018    0.0000 C   0  0
  -15.4404   -0.0682    0.0000 C   0  0
  -15.9014   -1.4956    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
 28 31  1  0
 31 32  3  0
 17 33  1  0
 33 34  1  0
 34 14  1  0
M  END
> <name>
CCI_2022

> <id>
30926

> <plate>
HYCPK24636

> <well>
D10

> <supplier_cmpd_name>
Vilazodone

> <ctcr_id>
5402

> <supplier_cmpd_id>
HY-14262

> <smiles>
Cl.NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3

> <pd_targets>
{HTR1A,HRH1,DRD2,DRD4,HTR2C,HTR6,SLC6A4,DRD3,HTR4,HTR7,HTR2A,HTR3A,HTR3B,ACHE,HTR1B,HTR1D,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel",Hydrolase,"Small molecule receptor (family A GPCR)"
,"SLC superfamily of solute carriers","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Serotonin receptor","Histamine receptor","Dopamine receptor","Adrenergic recepto
r"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Acetylcholine turnover","5-Hydroxytryptamine receptors","
Histamine receptors","Dopamine receptors","SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System",Metabolism,"Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","GPCR ligand binding","Leishmania in
fection","Neurotransmitter clearance","Phospholipid metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Glycerop
hospholipid biosynthesis","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Serotonin receptors","Histamine receptors","Dopamine 
receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,DRD3,HRH1,HTR1A,HTR4,SLC6A4}

> <broad_moa>
{"serotonin reuptake inhibitor"}

> <synonyms>
{"Vilazodone hydrochloride",163521-08-2,163521082,"Vilazodone HCl",Viibryd,UNII-U8HTX2GK8J,UNIIU8HTX2GK8J,"Vilazodone (Hydrochloride)",EMD-68843,EMD68843,U8HTX2GK8J,"EMD 68 843","Vilazodone hydrochlor
ide (USAN)","163521-08-2 (HCl)","163521082 (HCl)",CHEBI:70705,SB659746-A,SB659746A,"SB 659746A",SB-659746-A,EMD,T1279,T6232,S4259,Vilazodone}

> <pdid>
PD009553

> <targets>
{Others,5-HT Receptor,Serotonin Transporter}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6918313}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1887   -6.0105    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -1.2990   -6.7508    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  8  1  0
 21 16  1  0
 19 22  1  0
 22 23  3  0
M  END
> <name>
CCI_2022

> <id>
30927

> <plate>
HYCPK24636

> <well>
D12

> <supplier_cmpd_name>
Cyamemazine

> <ctcr_id>
14490

> <supplier_cmpd_id>
HY-14264

> <smiles>
CC(CN(C)C)CN1c2ccccc2Sc3ccc(cc13)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14264,Cyamemazine,Cyamemazine}

> <pdid>
PD009414

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8682   -5.2539    0.0000 C   0  0
   -2.5640   -5.9949    0.0000 C   0  0
   -1.2702   -5.2360    0.0000 C   0  0
   -1.2805   -3.7360    0.0000 C   0  0
   -2.5847   -2.9950    0.0000 C   0  0
    0.0347   -5.9774    0.0000 C   0  0
    1.3389   -6.7184    0.0000 N   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
M  END
> <name>
CCI_2022

> <id>
30928

> <plate>
HYCPK24641

> <well>
H16

> <supplier_cmpd_name>
Dapivirine

> <ctcr_id>
1692

> <supplier_cmpd_id>
HY-14266

> <smiles>
Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1

> <pd_targets>
{"REVERSE TRANSCRIPTASE"}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CYP3A4,CYP3A5}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Dapivirine,244767-67-7,244767677,TMC-120,TMC120,"Dapivirine (TMC120)","TMC 120",UNII-TCN4MG2VXS,UNIITCN4MG2VXS,"R 147681","Benzonitrile, 4-((4-((2,4,6-trimethylphenyl)amino)-2-pyrimidinyl)amino)-","B
enzonitrile, 4((4((2,4,6trimethylphenyl)amino)2pyrimidinyl)amino)",TMC120-R147681,TMC120R147681,R147681,R-147681,TCN4MG2VXS,4-((4-(2,4((4(2,4,6-trim,6trim,T1815,S2914}

> <pdid>
PD004257

> <targets>
{Reverse Transcriptase,Apoptosis,Autophagy,HIV}

> <classes>
{Microbiology,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{214347}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
   -1.1665   -4.3764    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.4688   -9.0963    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2276   -3.3960    0.0000 C   0  0
    5.5311   -1.9271    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8978   -2.2504    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  3  0
 16 22  1  0
 22 23  3  0
M  END
> <name>
CCI_2022

> <id>
30929

> <plate>
HYCPK24636

> <well>
I6

> <supplier_cmpd_name>
Lersivirine

> <ctcr_id>
14547

> <supplier_cmpd_id>
HY-14267

> <smiles>
CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UK-453061,HY-14267,Lersivirine,Lersivirine}

> <pdid>
PD012638

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    7.3213   -3.0619    0.0000 C   0  0
    6.4436   -1.8456    0.0000 C   0  0  1  0  0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    7.0589   -0.4767    0.0000 C   0  0  2  0  0  0
    5.5666   -0.6284    0.0000 O   0  0
    8.5519   -0.3241    0.0000 C   0  0
    9.1672    1.0447    0.0000 N   0  0
   10.6260    1.3345    0.0000 C   0  0
   10.7850    2.8260    0.0000 N   0  0
    9.4156    3.4382    0.0000 C   0  0
    8.4103    2.3250    0.0000 N   0  0
    6.1807    0.7403    0.0000 C   0  0
    4.6884    0.5884    0.0000 C   0  0
    3.8107    1.8048    0.0000 C   0  0
    4.4252    3.1731    0.0000 C   0  0
    3.5475    4.3895    0.0000 F   0  0
    5.9175    3.3250    0.0000 C   0  0
    6.7952    2.1087    0.0000 C   0  0
    7.7901    2.2100    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  3  0
  2 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
30930

> <plate>
HYCPK24636

> <well>
G22

> <supplier_cmpd_name>
Ravuconazole

> <ctcr_id>
14525

> <supplier_cmpd_id>
HY-14272

> <smiles>
C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4ccc(F)cc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BMS-207147,ER-30346,HY-14272,Ravuconazole,Ravuconazole}

> <pdid>
PD017394

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
   -9.0763    2.2508    0.0000 C   0  0
   -7.7782    3.0025    0.0000 N   0  0
  -10.4029    2.9849    0.0000 C   0  0
  -11.7028    3.7334    0.0000 C   0  0
   -9.1049    3.7367    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6968   -0.7682    0.0000 C   0  0
  -12.9948   -1.5200    0.0000 C   0  0
  -14.2949   -0.7719    0.0000 C   0  0
  -15.5920   -1.5268    0.0000 O   0  0
  -15.5878   -3.0268    0.0000 C   0  0
  -14.2970    0.7281    0.0000 C   0  0
  -15.5963    1.4794    0.0000 O   0  0
  -15.5963    2.9794    0.0000 C   0  0
  -12.9991    1.4800    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 20  1  0
  6 30  1  0
 30 31  2  0
 31  3  1  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30931

> <plate>
HYCPK24641

> <well>
G9

> <supplier_cmpd_name>
Verapamil

> <ctcr_id>
16121

> <supplier_cmpd_id>
HY-14275

> <smiles>
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(±)-Verapamil,CP-16533-1,HY-14275,Verapamil,Verapamil}

> <pdid>
PD009864

> <targets>
{Calcium Channel,Cytochrome P450,P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    8.9904   -3.0059    0.0000 O   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2925   -3.7494    0.0000 N   0  0
   -0.0048   -2.9949    0.0000 C   0  0
   -1.3015   -2.2408    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    6.4873   -6.7630    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  3  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
30932

> <plate>
HYCPK24644

> <well>
E11

> <supplier_cmpd_name>
Pinacidil monohydrate

> <ctcr_id>
1855

> <supplier_cmpd_id>
HY-14290A

> <smiles>
O.CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PINACIDIL MONOHYDRATE",85371-64-8,85371648,Pindac,"Pinacidil hydrate",C13H19N5,CHEBI:34923,DSSTox_CID_25682,DSSToxCID25682,DSSTox-CID-25682,"DSSTox CID 25682",DSSTox_RID_81055,DSSToxRID81055,DSSTox-
RID-81055,"DSSTox RID 81055",DSSTox_GSID_45682,DSSToxGSID45682,DSSTox-GSID-45682,"DSSTox GSID 45682","Pinacidil (USAN:INN)","1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine;hydrate","1cyano
2(3,3dimethylbutan2yl)3pyridin4ylguanidine;hydrate",SMR000466919,NCGC00025,S4366,SAM001246907,Pinacidil,CPD000466919}

> <pdid>

> <targets>
{Others,Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{55329}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    0.8666  -11.4271    0.0000 C   0  0
    2.3666  -11.4344    0.0000 C   0  0
    3.1242  -10.1388    0.0000 C   0  0
    4.6242  -10.1440    0.0000 C   0  0
    5.3787   -8.8476    0.0000 C   0  0
    4.6332   -7.5460    0.0000 C   0  0
    5.1017   -6.1218    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.1332   -7.5408    0.0000 C   0  0
    2.3787   -8.8372    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    5.3728  -11.4449    0.0000 C   0  0
    6.8728  -11.4479    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11  3  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 23 26  1  0
 14 27  1  1
  4 28  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
30933

> <plate>
HYCPK24636

> <well>
D6

> <supplier_cmpd_name>
Indacaterol

> <ctcr_id>
11129

> <supplier_cmpd_id>
HY-14299

> <smiles>
CCc1c(cc2CC(Cc2c1)NC[C@@H](c1c2ccc(=O)[nH]c2c(cc1)O)O)CC

> <pd_targets>
{ADRB1,ADRB2,DRD3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"Dopamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors"}

> <broad_targets>
{ADRB1,ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Indacaterol,312753-06-3,312753063,QAB-149,QAB149,Arcapta,"QAB 149",Onbrez,UNII-8OR09251MQ,UNII8OR09251MQ,753498-25-8,753498258,CHEMBL1095777,CHEBI:68575,8OR09251MQ,"312753-06-3 (free base)","31275306
3 (free base)","Indacaterol (USAN/INN)","Indacaterol (USAN:INN:BAN)",1000160-87-1,1000160871,QABI49,SCHEMBL48098,c,T2320}

> <pdid>
PD009338

> <targets>
{¦Â-adrenoceptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6918554}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    4.9133   -4.3552    0.0000 Cl  0  0
   -9.5575   -6.1704    0.0000 F   0  0
   -8.0910   -6.4855    0.0000 C   0  0
   -7.0852   -5.3727    0.0000 F   0  0
   -7.6295   -7.9136    0.0000 C   0  0
   -7.1689   -9.3412    0.0000 F   0  0
   -8.6353   -9.0264    0.0000 F   0  0
   -6.1622   -8.2289    0.0000 C   0  0
   -5.7006   -9.6570    0.0000 O   0  0
   -4.2333   -9.9723    0.0000 C   0  0
   -3.7700  -11.3990    0.0000 C   0  0
   -2.3028  -11.7111    0.0000 C   0  0
   -1.2990  -10.5965    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.2294   -8.8578    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 28 22  1  0
 14 29  2  0
 29 10  1  0
M  END
> <name>
CCI_2022

> <id>
30934

> <plate>
HYCPK24636

> <well>
D8

> <supplier_cmpd_name>
Idalopirdine Hydrochloride

> <ctcr_id>
14497

> <supplier_cmpd_id>
HY-14338A

> <smiles>
Cl.FC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lu AE58054 (Hydrochloride)",HY-14338A,"Idalopirdine Hydrochloride","Idalopirdine Hydrochloride"}

> <pdid>
PD048222

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -3.8959    3.7529    0.0000 C   0  0
   -3.8936    5.2529    0.0000 C   0  0
   -2.5933    6.0009    0.0000 N   0  0
   -1.2955    5.2488    0.0000 C   0  0
   -1.2979    3.7488    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 14 25  2  0
 25 10  1  0
M  END
> <name>
CCI_2022

> <id>
30935

> <plate>
HYCPK24636

> <well>
D18

> <supplier_cmpd_name>
Intepirdine

> <ctcr_id>
2581

> <supplier_cmpd_id>
HY-14339

> <smiles>
O=[S](=O)(c1ccccc1)c2cnc3c(cccc3N4CCNCC4)c2

> <pd_targets>
{HTR6,HTR1A,HTR2A,HTR7,DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Dopamine receptors"
}

> <broad_targets>
{HTR6}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{SK74245,607742-69-8,607742698,Intepirdine,SB-742457,SB742457,GSK-742457,GSK742457,"SB 742457",RVT-101,RVT101,3-(PHENYLSULFONYL)-8-(PIPERAZIN-1-YL)QUINOLINE,3(PHENYLSULFONYL)8(PIPERAZIN1YL)QUINOLINE,"
Quinoline, 3-(phenylsulfonyl)-8-(1-piperazinyl)-","Quinoline, 3(phenylsulfonyl)8(1piperazinyl)","GSK 742457",UNII-2IOB2M82HY,UNII2IOB2M82HY,3-Phenylsulfonyl-8-(piperazin-1-yl)quinolin,3Phenylsulfonyl8
(piperazin1yl)quinolin,T1774,S2894}

> <pdid>
PD010528

> <targets>
{5-HT Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{11256720}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    1.2990   -5.2508    0.0000 O   0  0
    1.2995   -3.7508    0.0000 C   0  0  1  0  0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.6016   -1.5004    0.0000 C   0  0
    1.3910   -0.6366    0.0000 N   0  0
    1.8593    0.7885    0.0000 C   0  0
    0.9852    2.0053    0.0000 C   0  0
    1.6021    3.3735    0.0000 C   0  0
    2.6874    4.2359    0.0000 C   0  0
    2.8369    2.7434    0.0000 C   0  0
    0.7259    4.5925    0.0000 C   0  0
   -0.7667    4.4442    0.0000 F   0  0
   -0.1490    5.8109    0.0000 F   0  0
    1.3434    5.9595    0.0000 F   0  0
    3.3593    0.7835    0.0000 C   0  0
    3.8180   -0.6446    0.0000 N   0  0
   -0.0002   -3.0004    0.0000 C   0  0
   -1.2993   -3.7504    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 C   0  0
   -1.2993   -0.7504    0.0000 C   0  0
   -0.0002   -1.5004    0.0000 C   0  0
   -3.8980   -0.7500    0.0000 N   0  0
   -5.2504   -1.3689    0.0000 C   0  0
   -6.2523   -0.2526    0.0000 C   0  0
   -5.5003    1.0452    0.0000 C   0  0
   -4.0335    0.7310    0.0000 N   0  0
    2.6260   -4.5132    0.0000 C   0  0
    3.4914   -4.0119    0.0000 F   0  0
    3.4928   -5.0118    0.0000 F   0  0
    2.6286   -6.0132    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  2  0
 15 16  1  0
 16  4  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
30936

> <plate>
HYCPK24640

> <well>
E17

> <supplier_cmpd_name>
MK-5046

> <ctcr_id>
15147

> <supplier_cmpd_id>
HY-14342

> <smiles>
O[C@@](Cc1nc(CC2(CC2)C(F)(F)F)c[nH]1)(c3ccc(cc3)n4cccn4)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14342,MK-5046,MK-5046}

> <pdid>

> <targets>
{Bombesin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 N   0  0
   -2.6084    7.5017    0.0000 C   0  0
   -3.9104    8.2482    0.0000 C   0  0
   -3.9159    9.7490    0.0000 C   0  0
   -5.2161   10.4970    0.0000 C   0  0
   -5.2185   11.9970    0.0000 C   0  0
   -3.9207   12.7491    0.0000 C   0  0
   -2.6204   12.0012    0.0000 C   0  0
   -2.6180   10.5012    0.0000 C   0  0
   -1.3220   12.7536    0.0000 N   0  0
    0.0295   12.1327    0.0000 C   0  0
    1.0331   13.2474    0.0000 C   0  0
    0.2831   14.5464    0.0000 N   0  0
   -1.1841   14.2345    0.0000 C   0  0
   -2.3048   15.2315    0.0000 O   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  2  0
 15 30  1  0
 30 31  1  0
 31 12  1  0
M  END
> <name>
CCI_2022

> <id>
30937

> <plate>
HYCPK24636

> <well>
D20

> <supplier_cmpd_name>
GSK163090

> <ctcr_id>
14495

> <supplier_cmpd_id>
HY-14348

> <smiles>
Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc(c4)N5CCNC5=O)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14348,GSK163090,GSK163090}

> <pdid>
PD062730

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
    2.6191   -7.4957    0.0000 O   0  0
    3.9225   -8.2398    0.0000 C   0  0
    3.9330   -9.7398    0.0000 N   0  0
    5.2372  -10.4808    0.0000 C   0  0
    6.5310   -9.7218    0.0000 C   0  0
    6.5206   -8.2218    0.0000 C   0  0
    5.2164   -7.4808    0.0000 C   0  0
    7.8359  -10.4632    0.0000 C   0  0
    7.8472  -11.9631    0.0000 F   0  0
    9.1295   -9.7038    0.0000 F   0  0
    9.1405  -11.2036    0.0000 F   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 N   0  0
   -2.6061    7.5003    0.0000 N   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  3 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
30938

> <plate>
HYCPK24641

> <well>
N20

> <supplier_cmpd_name>
PF-04457845

> <ctcr_id>
11849

> <supplier_cmpd_id>
HY-14376

> <smiles>
C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4

> <pd_targets>
{HTR2A,FAAH,CYP3A4,CNR1,CNR2,CYP2D6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Monoamine
 receptor","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2D","Serotonin receptor","Cytochrome P450 3A4","Cannabinoid receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Endocannabinoid turnover","Cytochrome P450","5-Hydroxytryptamine receptors","<i>N</i>-Acylethanolamine turnover","CYP3 family","Cannabinoid receptors"
,"CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","GPCR ligand binding","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (
SPMs)","GPCR downstream signalling","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","G alpha (i) sign
alling events","Cytochrome P450 - arranged by substrate type","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"Serotonin receptors","Biosynthesis of maresin-like SPMs","CYP2E1 
reactions"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{F0445784,PF-04457845,PF04457845,1020315-31-4,1020315314,UNII-H4C81M8YYW,UNIIH4C81M8YYW,"PF 04457845",H4C81M8YYW,CHEMBL1651534,C23H20F3N5O2,"compound 23 (PMID: 21666860)",GTPL6694,SCHEMBL1010408,DTXSI
D00144539,BCP05805,EX-A2309,EXA2309,3968AH,BDBM50335377,MFCD18782721,s2421,ZINC66111849,T4323}

> <pdid>
PD012760

> <targets>
{hFAAH,rFAAH,Autophagy,FAAH}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{24771824}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 C   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8682   -5.2539    0.0000 C   0  0
   -2.5640   -5.9949    0.0000 C   0  0
   -1.2702   -5.2360    0.0000 N   0  0
   -1.2805   -3.7360    0.0000 C   0  0
   -2.5847   -2.9950    0.0000 C   0  0
    0.0363   -5.9747    0.0000 C   0  0
    0.0493   -7.4746    0.0000 O   0  0
    1.3297   -5.2135    0.0000 N   0  0
    2.6362   -5.9522    0.0000 C   0  0
    3.9300   -5.1932    0.0000 C   0  0
    5.2342   -5.9342    0.0000 C   0  0
    5.2447   -7.4342    0.0000 C   0  0
    3.9509   -8.1932    0.0000 N   0  0
    2.6466   -7.4522    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 14 31  2  0
 31 10  1  0
  8 32  1  0
 32 33  2  0
 33  5  1  0
M  END
> <name>
CCI_2022

> <id>
30939

> <plate>
HYCPK24641

> <well>
M11

> <supplier_cmpd_name>
PF-3845

> <ctcr_id>
3378

> <supplier_cmpd_id>
HY-14380

> <smiles>
FC(F)(F)c1ccc(Oc2cccc(CC3CCN(CC3)C(=O)Nc4cccnc4)c2)nc1

> <pd_targets>
{FAAH}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{F384,"PF 3845",PF-3845,PF3845,1196109-52-0,1196109520,UNII-Q3PW846TYN,UNIIQ3PW846TYN,"PF 3845 hydrate",Q3PW846TYN,cc-145,cc145,MLS006011202,GTPL5243,CHEMBL1651524,SCHEMBL15546017,BDBM81356,CHEBI:9503
0,AOB5935,DTXSID40648905,HMS3656B11,BCP02317,EX-A2130,EXA2130,ABP000926,MFCD21365072,s2666,ZI,T6043,S2666}

> <pdid>
PD010895

> <targets>
{FAAH,Autophagy}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{25154867}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   -0.0034   -2.9994    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0  2  0  0  0
    1.2906   -5.2520    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5923   -4.5039    0.0000 H   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0281   -5.2381    0.0000 N   0  0
    5.4946   -5.5530    0.0000 N   0  0
    6.2473   -4.2555    0.0000 C   0  0
    7.7402   -4.1017    0.0000 C   0  0
    8.7044   -5.2442    0.0000 C   0  0
   10.1807   -4.9786    0.0000 C   0  0
   10.6889   -3.5673    0.0000 C   0  0
   12.1660   -3.3016    0.0000 C   0  0
   13.6423   -3.0360    0.0000 N   0  0
    9.7208   -2.4216    0.0000 C   0  0
    8.2444   -2.6871    0.0000 C   0  0
    5.2459   -3.1387    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  3
 15  6  1  0
  4 16  1  6
  4 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  2  3
 28 21  1  0
 20 29  1  0
 29 17  1  0
M  END
> <name>
CCI_2022

> <id>
30940

> <plate>
HYCPK24635

> <well>
E14

> <supplier_cmpd_name>
RAD140

> <ctcr_id>
12602

> <supplier_cmpd_id>
HY-14383

> <smiles>
C[C@H](O)[C@](NC1=C(C)C(Cl)=C(C#N)C=C1)([H])C2=NN=C(C3=CC=C(C#N)C=C3)O2

> <pd_targets>
{PGR,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{RAD140,1182367-47-0,1182367470,RAD-140,Testolone,UNII-4O87Q44KNC,UNII4O87Q44KNC,4O87Q44KNC,CHEMBL1672635,Vosilasarm,SCHEMBL1363683,EX-A725,EXA725,"RAD140,",BCP16214,BDBM50336997,MFCD20527233,s5275,ZI
NC66097792,CCG-268578,CCG268578,CS-4670,CS4670,DB13939,SB17030,NCGC00485476-01,NCGC0048547601,AC-30220,AC30220,HY-14383,HY14383,T4358}

> <pdid>
PD017467

> <targets>
{Androgen Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{44200882}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -0.0381  -10.4856    0.0000 C   0  0
    1.2657   -9.7441    0.0000 O   0  0
    1.2764   -8.2433    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    1.2915   -5.2433    0.0000 C   0  0
   -0.0113   -5.9867    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 N   0  0
    3.8888   -5.2533    0.0000 C   0  0
    5.1854   -6.0076    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4963   -0.7535    0.0000 N   0  0
    6.4965    0.7473    0.0000 S   0  0
    7.7952    1.4979    0.0000 O   0  0
    5.1974    1.4971    0.0000 O   0  0
    6.4961    2.2473    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 22  1  0
 30 26  2  0
M  END
> <name>
CCI_2022

> <id>
30941

> <plate>
HYCPK24642

> <well>
B3

> <supplier_cmpd_name>
LP-261

> <ctcr_id>
15371

> <supplier_cmpd_id>
HY-14389

> <smiles>
COc1cc(ccn1)C(=O)c2cc(NS(=O)(=O)C)cc(c2)c3cccc4[nH]ccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14389,LP-261,LP-261}

> <pdid>
PD157842

> <targets>
{Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 F   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0099    7.5021    0.0000 C   0  0
    1.3749    7.4400    0.0000 C   0  0
    0.6207    8.7366    0.0000 C   0  0
   -1.3120    8.2485    0.0000 C   0  0
   -1.3176    9.7485    0.0000 O   0  0
   -2.6085    7.4940    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 17  5  1  0
  4 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
30942

> <plate>
HYCPK24646

> <well>
F10

> <supplier_cmpd_name>
Itanapraced

> <ctcr_id>
13670

> <supplier_cmpd_id>
HY-14399

> <smiles>
Clc1cc(c2c(F)cc(C3(CC3)C(=O)O)cc2)ccc1Cl

> <pd_targets>
{PSEN1,APP,APH1A,APH1B,NCSTN,PSEN2,PSENEN,CYP2C19,CYP2C9,CYP3A4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,"Other ion channel",Protease,"Cytochrome P450","Miscellaneous ion channel","Aspartic protease","Cytochrome P450 family 2","Cytochrome P450 family 3","Presenil
in ER Ca2+ leak channel family","Aspartic protease AD clan","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Aspartic protease A22A subfamily","Cytochrome P450 2C19","Cytochrome P450 2C9","Cyt
ochrome P450 3A4","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","AD: Aspartic (A) Peptidases","CYP2 family: drug metabolising subset","CYP3 family","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Immune System",Metabolism,"Nervous system development","Innate Immune System","Biological oxidations","Metabolism of lipids","Axon guidance","Toll-like Receptor Cascades","Ph
ase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrat
e type","Biosynthesis of DHA-derived SPMs","EPH-ephrin mediated repulsion of cells","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Biosynthesis of maresins","TAK1 activates NFkB by phosphor
ylation and activation of IKKs complex","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{PSEN1}

> <broad_moa>
{"gamma secretase modulator"}

> <synonyms>
{"CHF 5074",749269-83-8,749269838,CHF-5074,CHF5074,Itanapraced,UNII-C35RF1MWQZ,UNIIC35RF1MWQZ,"1-(4-(3,4-dichlorophenyl)-3-fluorophenyl)cyclopropane-1-carboxylic acid","1(4(3,4dichlorophenyl)3fluoroph
enyl)cyclopropane1carboxylic acid",C35RF1MWQZ,CHEMBL196945,CHF5074;CSP-1103,CHF5074;CSP1103,1-(3',1(3',4'-dichloro-2-fluoro(1,4'dichloro2fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarb,1'biphenyl)4yl)cycl
opropanecarb,T2262}

> <pdid>
PD047340

> <targets>
{Beta Amyloid,¦Ã secretase,³-secretase}

> <classes>
{Neuroscience,Proteases/Proteasome,Stem Cells,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{9996409}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  2  0
 15  2  1  0
M  END
> <name>
CCI_2022

> <id>
30943

> <plate>
HYCPK24637

> <well>
A13

> <supplier_cmpd_name>
TCN238

> <ctcr_id>
14624

> <supplier_cmpd_id>
HY-14419

> <smiles>
Nc1nccc(\C=C\c2ccccc2)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14419,TCN238,TCN238}

> <pdid>
PD038341

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 N   0  0
   -9.0983    3.7436    0.0000 C   0  0
  -10.3978    2.9944    0.0000 F   0  0
   -9.0979    5.2436    0.0000 F   0  0
  -10.3970    4.4941    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
30944

> <plate>
HYCPK24637

> <well>
E9

> <supplier_cmpd_name>
Velneperit

> <ctcr_id>
14668

> <supplier_cmpd_id>
HY-14423

> <smiles>
CC(C)(C)S(=O)(=O)N[C@@H]1CC[C@H](CC1)C(=O)Nc2ccc(cn2)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S2367,HY-14423,Velneperit,Velneperit}

> <pdid>
PD058393

> <targets>
{Neuropeptide Y Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.9011   -3.7445    0.0000 C   0  0
    5.1998   -2.9940    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7765    1.0137    0.0000 N   0  0
    3.2878    2.4247    0.0000 S   0  0
    4.7645    2.6882    0.0000 O   0  0
    2.3216    3.5721    0.0000 O   0  0
    3.7982    3.8352    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  3 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
30945

> <plate>
HYCPK24637

> <well>
C7

> <supplier_cmpd_name>
Pavinetant

> <ctcr_id>
14649

> <supplier_cmpd_id>
HY-14432

> <smiles>
CC[C@H](NC(=O)c1c(NS(=O)(=O)C)c(nc2ccccc12)c3ccccc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLE-4901,AZD2624,AZD4901,HY-14432,Pavinetant,Pavinetant}

> <pdid>
PD051936

> <targets>
{Neurokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 55  0  0  1  0            999 V2000
    7.5906    2.5895    0.0000 O   0  0
    6.0997    2.4249    0.0000 C   0  0
    5.2115    3.6348    0.0000 C   0  0  1  0  0  0
    5.8144    5.0092    0.0000 N   0  0
    4.9262    6.2190    0.0000 C   0  0
    3.4353    6.0544    0.0000 O   0  0
    5.5291    7.5935    0.0000 O   0  0
    4.6409    8.8033    0.0000 C   0  0
    5.2434   10.1770    0.0000 C   0  0
    3.1500    8.6387    0.0000 C   0  0
    3.7527   10.0121    0.0000 C   0  0
    3.7194    3.4731    0.0000 C   0  0
    2.8331    4.6833    0.0000 C   0  0
    2.2282    3.3109    0.0000 C   0  0
    3.1141    2.1007    0.0000 C   0  0
    5.4979    1.0528    0.0000 N   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0  1  0  0  0
    7.7433   -0.3919    0.0000 C   0  0
    8.3605   -1.7590    0.0000 O   0  0
    8.6194    0.8266    0.0000 N   0  0
   10.1133    0.6780    0.0000 C   0  0  2  0  0  0
   11.2767   -0.0758    0.0000 C   0  0
    9.9097   -0.6933    0.0000 C   0  0  1  0  0  0
    9.0162   -1.8865    0.0000 C   0  0
    9.6051   -3.2661    0.0000 C   0  0
   10.9891    1.8967    0.0000 C   0  0
   10.3714    3.2637    0.0000 O   0  0
   12.4826    1.7486    0.0000 N   0  0
   13.3584    2.9674    0.0000 S   0  0
   11.8658    3.1162    0.0000 O   0  0
   12.7407    4.3343    0.0000 O   0  0
   14.8519    2.8193    0.0000 C   0  0
   15.9795    1.9538    0.0000 C   0  0
   16.1276    3.4464    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 20  1  0
 32 26  1  0
 18 33  1  0
 33 34  1  0
 34 16  1  0
 34 35  1  6
 35 36  2  0
 35 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 38  1  0
 40 41  1  1
 41 42  2  0
 38 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 49  1  0
M  END
> <name>
CCI_2022

> <id>
30946

> <plate>
HYCPK24646

> <well>
D21

> <supplier_cmpd_name>
Asunaprevir

> <ctcr_id>
11384

> <supplier_cmpd_id>
HY-14434

> <smiles>
O=C([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)N5C[C@H](Oc1ncc(OC)c2ccc(Cl)cc12)C[C@H]5C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4

> <pd_targets>
{NS3,NS4A}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S29 family","Serine protease S29 regulatory subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{BCP08230,Asunaprevir,BMS-650032,BMS650032,630420-16-5,630420165,"BMS 650032",UNII-S9X0KRJ00S,UNIIS9X0KRJ00S,S9X0KRJ00S,"Asunaprevir (BMS-650032)","Asunaprevir (BMS650032)","Asunaprevir (USAN:INN)",Su
nvepratrade,"Sunvepra (TN)",2R9,"Asunaprevir (JAN/USAN)","Asunaprevir; BMS-650032","Asunaprevir; BMS650032",SCHEMBL26306,T4474}

> <pdid>
PD053676

> <targets>
{HCV NS3/4A protease,HCV,HCV Protease,SARS-CoV}

> <classes>
{Proteases/Proteasome,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16076883}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    6.4396   -9.0101    0.0000 C   0  0
    4.9576   -8.7783    0.0000 C   0  0
    4.4162   -7.3785    0.0000 O   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4008   -2.9088    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
   -0.4281   -9.2575    0.0000 N   0  0
   -1.9110   -9.0312    0.0000 C   0  0
   -2.8485  -10.2022    0.0000 C   0  0
   -2.3031  -11.5996    0.0000 C   0  0
   -3.2405  -12.7706    0.0000 O   0  0
   -0.8202  -11.8259    0.0000 C   0  0
    0.1172  -10.6549    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 10  1  0
 23 24  2  0
 24  7  1  0
  5 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 29  1  0
M  END
> <name>
CCI_2022

> <id>
30947

> <plate>
HYCPK24644

> <well>
H5

> <supplier_cmpd_name>
XMD8-92

> <ctcr_id>
13669

> <supplier_cmpd_id>
HY-14443

> <smiles>
CCOc1c(Nc2ncc3n(C)c(=O)c4ccccc4n(C)c3n2)ccc(c1)N1CCC(O)CC1

> <pd_targets>
{BRD4,PLK4,DCLK2,MAPK7,TNK1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","Other protein kinase group","CAMK protein kinase group","CMGC protein kinase group","TK protein kinase group","Other protein 
kinase PLK family","CAMK protein kinase DCAMK1 family","CMGC protein kinase MAPK family","Tyrosine protein kinase Ack family","CMGC protein kinase ERK5"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Catalytic receptors","Kinases (EC 2.7.x.x)","Enzymatic bromodomain-containing proteins","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein
 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Bromodomain kinase (BRDK) family","Other protein kinases","DCAMKL family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kin
ase","Polo-like kinase (PLK) family","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Ack family"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System","Infectious disease",Mitotic,"Innate Immune System","SARS-CoV Infections","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Potential therapeutics for SARS"
,"G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","Centrosome maturation","MyD88 cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule organization from th
e centrosome","MAP kinase activation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DCLK2,MAPK7,PLK4,TNK1}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{MD89,XMD8-92,XMD892,1234480-50-2,1234480502,"XMD 8-92","XMD 892",CHEMBL1673046,CHEBI:60325,"Scaffold, B46","XMD 8-92 (free base)","XMD 892 (free base)",MLS003230939,SCHEMBL619295,GTPL8057,AOB6844,DTX
SID10676750,EX-A999,EXA999,HMS3295A13,HMS3653F13,BCP03605,ABP001068,BDBM50337134,MFCD18782742,s7525,ZINC646339,T1843}

> <pdid>
PD003257

> <targets>
{ERK,BMI-1,"Epigenetic Reader Domain"}

> <classes>
{Others,Epigenetics,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{46843772}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.9822   -3.2990    0.0000 C   0  0
    5.5579   -2.8285    0.0000 C   0  0
    4.4386   -3.8271    0.0000 C   0  0
    5.8628   -4.2972    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  1  0
 23 24  1  0
 24 11  1  0
 24 25  2  0
M  END
> <name>
CCI_2022

> <id>
30948

> <plate>
HYCPK24642

> <well>
F15

> <supplier_cmpd_name>
Plinabulin

> <ctcr_id>
1396

> <supplier_cmpd_id>
HY-14444

> <smiles>
CC(C)(C)c1[nH]cnc1C=C2NC(=O)C(=Cc3ccccc3)NC2=O

> <pd_targets>
{CYP1A2,CYP2C19,TUBB2B,CYP2D6,MAPK10,CCNB1,CDK1,CYP2C9,TUBA1A,LYN,RAF1,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Cytochrome P450",Kinase,"Cytochrome P450 family 1","Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 fa
mily 2D","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2D6","CMGC protein kinase MAPK family","CMGC pro
tein kinase CDK family","Cytochrome P450 2C9","Tyrosine protein kinase Src family","TKL protein kinase RAF family","CMGC protein kinase JNK subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","CYP1 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinase
s","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","RAF family","Src family"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Signal Transduction","Biological oxidations","Innate Immune System","Infectious disease","MAPK family signaling cascades","Phase I - Functionalization of compounds
","Toll-like Receptor Cascades","Leishmania infection","MAPK1/MAPK3 signaling","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and surv
ival","RAF/MAP kinase cascade",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Negative regulation of MAPK pathway","Arom
atic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","MAP kinase activation","FCGR3A-mediated IL10 synthesis","Negative feedback regulation of MAPK pathway","MAPK targets/ 
Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL2140972,AKOS026750518,ZINC253531084,NCGC00263169-01,NCGC0026316901,DB-058117,DB058117,FT-0700353,FT0700353,Q27166584,T2511,S1176,Plinabulin,"Plinabulin (NPI-2358)"}

> <pdid>
PD021646

> <targets>
{VDA}

> <classes>
{}

> <pubchem_cids>
{57519512}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -1.7616   -9.1692    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 N   0  0
    5.0949   -8.1338    0.0000 C   0  0
    6.5913   -8.0187    0.0000 C   0  0
    7.4399   -9.2566    0.0000 C   0  0
    8.9357   -9.1438    0.0000 C   0  0
    9.7813  -10.3827    0.0000 C   0  0
    9.1313  -11.7345    0.0000 C   0  0
    7.6355  -11.8474    0.0000 C   0  0
    6.7899  -10.6085    0.0000 C   0  0
    9.9774  -12.9741    0.0000 C   0  0
    9.3269  -14.3257    0.0000 C   0  0
   10.8224  -14.2134    0.0000 C   0  0
   11.4740  -12.8620    0.0000 C   0  0
   12.1245  -11.5104    0.0000 O   0  0
   12.3197  -14.1009    0.0000 O   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 18 33  1  0
 33 34  1  0
 34 15  1  0
M  END
> <name>
CCI_2022

> <id>
30949

> <plate>
HYCPK24640

> <well>
O9

> <supplier_cmpd_name>
Bilastine

> <ctcr_id>
11287

> <supplier_cmpd_id>
HY-14447

> <smiles>
CCOCCn1c(nc2ccccc12)C1CCN(CCc2ccc(cc2)C(C)(C)C(O)=O)CC1

> <pd_targets>
{HRH1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Bilastine,202189-78-4,202189784,UNII-PA1123N395,UNIIPA1123N395,C28H37N3O3,PA1123N395,Bilaxten,Ilaxten,"Bilastine (INN)",Bilastinum,Bilatex,"Bilanoa (TN)",Bilastine/Bilastinum,"Bilastine (JAN/INN)",DS
STox_CID_31467,DSSToxCID31467,DSSTox-CID-31467,"DSSTox CID 31467",DSSTox_RID_97352,DSSToxRID97352,DSSTox-RID-97352,"DSSTox RID 97352",DSSTox_GSID_57678,DSSToxGSID57678,DSSTox-GSID-57678,"DSSTox GSID 5
7678",SCHEMBL991810,CHEMBL1,T4250}

> <pdid>
PD012754

> <targets>
{H1 receptor,Histamine Receptor}

> <classes>
{Immunology/Inflammation,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{185460}

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 N   0  0
    5.1957   -3.0119    0.0000 C   0  0
    6.4926   -3.7656    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 F   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -7.7943    1.4876    0.0000 O   0  0
   -9.1017    3.7333    0.0000 C   0  0
   -9.1042    5.2334    0.0000 C   0  0
  -10.4045    5.9813    0.0000 C   0  0
  -11.7023    5.2292    0.0000 C   0  0
  -11.6999    3.7292    0.0000 C   0  0
  -10.3996    2.9813    0.0000 C   0  0
  -10.3973    1.4805    0.0000 C   0  0
   -9.0982    0.7304    0.0000 C   0  0
   -9.0982   -0.7696    0.0000 N   0  0
  -10.3972   -1.5196    0.0000 C   0  0
  -11.6962   -0.7696    0.0000 C   0  0
  -11.6963    0.7304    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 19 35  1  0
 35 36  2  0
 36 15  1  0
  8 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
> <name>
CCI_2022

> <id>
30950

> <plate>
HYCPK24637

> <well>
E13

> <supplier_cmpd_name>
JNJ-31020028

> <ctcr_id>
13054

> <supplier_cmpd_id>
HY-14450

> <smiles>
CCN(CC)C(=O)C(N1CCN(CC1)c1c(F)cc(NC(=O)c2ccccc2c2cnccc2)cc1)c1ccccc1

> <pd_targets>
{NPY2R,MTTP}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide Y receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Neuropeptide Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Chylomi
cron assembly","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NJ3102002,JNJ-31020028,JNJ31020028,1094873-14-9,1094873149,"JNJ 31020028",CHEMBL1823342,SCHEMBL1173864,EX-A712,EXA712,BCP14600,EX-A3333,EXA3333,"1094873-14-9 (recemate)","1094873149 (recemate)",BDBM5
0352371,MFCD18782744,s6416,AKOS026750301,CS-3499,CS3499,NCGC00390574-01,NCGC0039057401,AK499432,AS-56367,AS56367,HY-14450,HY14450,J-690028,J690028,Q2,T1997}

> <pdid>
PD017095

> <targets>
{Y2 receptor,Neuropeptide Y Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25134625}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 S   0  0
   -5.1983    3.0012    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -3.8911    9.7534    0.0000 O   0  0
   -2.5892   10.5001    0.0000 C   0  0
   -2.5840   12.0009    0.0000 C   0  0
   -1.2839   12.7492    0.0000 C   0  0
   -1.2818   14.2492    0.0000 C   0  0
   -2.5798   15.0010    0.0000 C   0  0
   -3.8799   14.2529    0.0000 C   0  0
   -3.8820   12.7529    0.0000 C   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 14  1  0
M  END
> <name>
CCI_2022

> <id>
30951

> <plate>
HYCPK24635

> <well>
G14

> <supplier_cmpd_name>
TPh A

> <ctcr_id>
14330

> <supplier_cmpd_id>
HY-14454

> <smiles>
Cc1ccc(cc1)S(=O)(=O)\N=S(/C)\c2ccc(OCc3ccccc3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Triphenyl Compound A",HY-14454,"TPh A","TPh A"}

> <pdid>
PD157843

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 50 55  0  0  1  0            999 V2000
    4.0652  -14.3600    0.0000 C   0  0
    2.5961  -14.0574    0.0000 O   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 N   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 N   0  0
    3.1207  -11.5137    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8036   -3.1167    0.0000 C   0  0
    3.3038   -3.1192    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7131    0.0000 O   0  0
    4.0613   -7.0156    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 S   0  0
    4.3468   -0.0180    0.0000 C   0  0
    5.8146    0.2911    0.0000 C   0  0
    3.3456    1.0989    0.0000 C   0  0
    4.8132    1.4076    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0  2  0  0  0
   -0.0935    6.1101    0.0000 C   0  0
   -0.5570    7.5358    0.0000 C   0  0
    0.1929    8.8348    0.0000 C   0  0
   -0.5571   10.1339    0.0000 C   0  0
   -2.0571   10.1338    0.0000 C   0  0
   -2.8071    8.8348    0.0000 C   0  0
   -2.0570    7.5358    0.0000 C   0  0
   -2.5205    6.1100    0.0000 N   0  0
   -3.9409    5.6334    0.0000 C   0  0
   -4.2396    4.1635    0.0000 O   0  0
   -5.0649    6.6267    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 41 42  1  0
 42 34  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 31 46  2  0
 46 47  1  0
 47 48  2  0
 48 14  1  0
 48 29  1  0
 12 49  1  0
 49 50  2  0
 50  9  1  0
M  END
> <name>
CCI_2022

> <id>
30952

> <plate>
HYCPK24637

> <well>
B22

> <supplier_cmpd_name>
AM679

> <ctcr_id>
14639

> <supplier_cmpd_id>
HY-14460

> <smiles>
COc1cnc(nc1)c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(=O)C)ccc34)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14460,AM679,AM679}

> <pdid>
PD012752

> <targets>
{FLAP}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 N   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -7.7884    1.5180    0.0000 N   0  0
   -6.4971   -0.7365    0.0000 N   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 N   0  0
    0.0000    3.0000    0.0000 I   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
  3 19  1  0
  2 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
30953

> <plate>
HYCPK24644

> <well>
G14

> <supplier_cmpd_name>
AF-353

> <ctcr_id>
12831

> <supplier_cmpd_id>
HY-14483

> <smiles>
c1c(c(cc(c1C(C)C)Oc1c[nH]c(=N)[nH]c1=N)I)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{865305-30-2,865305302,AF-353,AF353,"AF 353","2,4-Pyrimidinediamine, 5-(5-iodo-4-methoxy-2-(1-methylethyl)phenoxy)-","2,4Pyrimidinediamine, 5(5iodo4methoxy2(1methylethyl)phenoxy)","5-(5-iodo-4-methoxy
-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine","5(5iodo4methoxy2propan2ylphenoxy)pyrimidine2,4diamine","5-(5-IODO-2-ISOPROPYL-4-METHOXYPHENOXY)PYRIMIDINE-2,4-DIAMINE","5(5IODO2ISOPROPYL4METHOXYPHENOXY)
PYRIMIDINE2,4DIAMINE",CHEMBL5263,T2087}

> <pdid>

> <targets>
{P2X3,P2X Receptor}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{15953802}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -15.5902    6.0086    0.0000 O   0  0
  -14.2987    3.7546    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31  6  1  0
 31 32  2  0
 32  2  1  0
M  END
> <name>
CCI_2022

> <id>
30954

> <plate>
HYCPK24638

> <well>
N10

> <supplier_cmpd_name>
Aminopterin

> <ctcr_id>
14904

> <supplier_cmpd_id>
HY-14518

> <smiles>
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4-Aminofolic acid",APGA,HY-14518,Aminopterin,Aminopterin}

> <pdid>
PD001637

> <targets>
{Antifolate}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
   18.0927   -3.3779    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3927   -6.0004    0.0000 C   0  0  1  0  0  0
   11.6914   -5.2481    0.0000 C   0  0
   12.9927   -5.9959    0.0000 C   0  0
   14.2914   -5.2437    0.0000 C   0  0
   14.2888   -3.7437    0.0000 O   0  0
   15.5920   -5.9910    0.0000 O   0  0
   10.3984   -7.5012    0.0000 C   0  0
    9.1020   -8.2557    0.0000 O   0  0
   11.6998   -8.2471    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  2  0
 16  5  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
CCI_2022

> <id>
30955

> <plate>
HYCPK24642

> <well>
N22

> <supplier_cmpd_name>
Methotrexate

> <ctcr_id>
2727

> <supplier_cmpd_id>
HY-14519

> <smiles>
O.CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <pd_targets>
{SKA,DFRA17,CASP1,DFRA,DHFR,FOLA,THYA,APE1,PTR1,KDM4E,CASP7,MAPT,HMGB1,KMT2A,MEN1,HSD17B10,TDP1,ALDH1A1,TP53,TYMS,LMNA,FFP,APEX1,SLC19A1,BLM,GLA,ALOX15,POLB,HPGD,LMP1,NCOA3,FOLR2,FPGS,SLC46A1,ABCC3,FO
LR1,ATIC,GART}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Membrane receptor",Kinase,Oxidoreductase,Protease,Transferas
e,Eraser,Reader,Hydrolase,"Electrochemical transporter",Writer,Ligase,"Primary active transporter","Cysteine protease","Metallo protease","Lysine demethylase",Bromodomain,"SLC superfamily of solute ca
rriers","Histone acetyltransferase","ATP-binding cassette","Cysteine protease CD clan","Metallo protease MH clan","Jumonji domain-containing","SLC19 family of vitamin transporters","SRC family","SLC46
 family of folate transporters","ABCC subfamily","Cysteine protease C14 family","Metallo protease M18 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","2.1.1.- Methyltransferases","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-
binding cassette transporter family","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","SLC19 family of vitamin transporters",Lipoxygenases,"Prostaglandin synthases","2.3.1.48 Histone ace
tyltransferases (HATs)","SLC46 family of folate transporters","ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Neuronal System","Immune System",Metabolism,"DNA Repair","Metabolism of proteins","RNA Polymerase II Transcription",Mitotic,Apo
ptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Biological oxidations","Cell Cycle Checkpoints","Bas
e Excision Repair","Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Metabolism of nucleotides","Generic Transcription Pathway","Mitotic G1 phase
 and G1/S transition","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","Nonhomol
ogous End-Joining (NHEJ)","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","M Phase","Resolution of Abasic Sites (AP sites)","Metabolism of water-soluble vitamins and cofactors
","Homology Directed Repair","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of lipid metabolism by PPARalpha","Metabolism of steroids","Asparagine N-
linked glycosylation","Nucleobase biosynthesis","Transcriptional Regulation by TP53","G1/S Transition","Apoptotic factor-mediated response","Activation of NMDA receptors and postsynaptic events","Toll
 Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement p
athway","Metabolism of folate and pterines","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Biosynthesi
s of DHA-derived SPMs","PPARA activates gene expression","Bile acid and bile salt metabolism","Transport to the Golgi and subsequent modification","Purine ribonucleoside monophosphate biosynthesis","T
P53 Regulates Transcription of Cell Death Genes","G1/S-Specific Transcription","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma memb
rane","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Biosynthesi
s of D-series resolvins","Recycling of bile acids and salts","ER to Golgi Anterograde Transport","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apopt
osome-mediated cleavage","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Ho
mologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived protectins and resolvins","Cargo concentration in the ER","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuc
lear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{"Methotrexate hydrate","Methotrexate monohydrate",133073-73-1,133073731,"Methotrexate hydrate(1:x)","Methotrexate xhydrate",6745-93-3,6745933,UNII-84DMZ3IHO0,UNII84DMZ3IHO0,84DMZ3IHO0,MLS001401431,MF
CD00150847,"L-Amethopterin hydrate","LAmethopterin hydrate",SMR000449324,Abitrexate(Methotrexate)/,M,T1485,SAM001246985,Methotrexate,CPD000449324}

> <pdid>
PD002823

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{165528}

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3927   -6.0004    0.0000 C   0  0  1  0  0  0
   11.6914   -5.2481    0.0000 C   0  0
   12.9927   -5.9959    0.0000 C   0  0
   14.2914   -5.2437    0.0000 C   0  0
   14.2888   -3.7437    0.0000 O   0  0
   15.5927   -5.9914    0.0000 O   0  0
   16.8907   -5.2396    0.0000 Na  0  0
   10.3984   -7.5012    0.0000 C   0  0
    9.1020   -8.2557    0.0000 O   0  0
   11.7005   -8.2475    0.0000 O   0  0
   11.7062   -9.7475    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  7  1  0
 14 15  2  0
 15  4  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 25 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
30956

> <plate>
HYCPK24642

> <well>
O10

> <supplier_cmpd_name>
Methotrexate (disodium)

> <ctcr_id>
15481

> <supplier_cmpd_id>
HY-14519A

> <smiles>
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O[Na])C(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Amethopterin (disodium)","CL14377 (disodium)","WR19039 (disodium)",HY-14519A,"Methotrexate (disodium)","Methotrexate (disodium)"}

> <pdid>

> <targets>
{ADC Cytotoxin,Antifolate,Apoptosis,DNA/RNA Synthesis}

> <classes>
{Antibody-drug Conjugate/ADC Related,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -1.9834  -12.2014    0.0000 C   0  0
   -2.7267  -10.8985    0.0000 C   0  0
   -1.9705   -9.6022    0.0000 C   0  0
   -2.7143   -8.2986    0.0000 C   0  0
   -1.9585   -7.0029    0.0000 C   0  0
   -0.4698   -9.6093    0.0000 C   0  0
    0.2883   -8.3139    0.0000 C   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2723  -10.9139    0.0000 N   0  0
    1.7523  -11.0619    0.0000 C   0  0
    2.0542  -12.5312    0.0000 N   0  0
    0.7501  -13.2723    0.0000 C   0  0
   -0.3578  -12.2611    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 12  1  0
 10 21  1  0
 21 22  2  0
 22  7  1  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END
> <name>
CCI_2022

> <id>
30957

> <plate>
HYCPK24641

> <well>
G11

> <supplier_cmpd_name>
Talarozole

> <ctcr_id>
15297

> <supplier_cmpd_id>
HY-14531

> <smiles>
CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n4cncn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R115866,HY-14531,Talarozole,Talarozole}

> <pdid>
PD012749

> <targets>
{Autophagy,Cytochrome P450,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    7.5987    2.6758    0.0000 Cl  0  0
    5.0987    2.6758    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -5.4357   -4.1102    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1845    2.6395    0.0000 C   0  0
   -2.1785    3.7532    0.0000 C   0  0
   -2.6390    5.1816    0.0000 C   0  0
   -1.6351    6.2962    0.0000 C   0  0
   -2.0983    7.7228    0.0000 C   0  0
   -3.5654    8.0351    0.0000 C   0  0
   -4.0286    9.4618    0.0000 C   0  0
   -4.5694    6.9206    0.0000 N   0  0
   -4.1062    5.4939    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  7  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
30958

> <plate>
HYCPK24637

> <well>
J4

> <supplier_cmpd_name>
Latrepirdine (dihydrochloride)

> <ctcr_id>
6588

> <supplier_cmpd_id>
HY-14537

> <smiles>
Cl.Cl.CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccc(C)nc4

> <pd_targets>
{HTR6,ACHE,HTR7,GRIN1,GRIN2A,HTR2C,BCHE,ADRA1A,CACNA1C,CACNA1D,CACNA1F,CACNA1S,HRH1,DRD2,HTR2A,ADRA2A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor",Hydrolase,"Ligand-gated ion channel","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Ionotropic g
lutamate receptor","Voltage-gated calcium channel","Monoamine receptor","NMDA receptor","Serotonin receptor","Adrenergic receptor","Histamine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Acetylcholine turnover","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors","Dopamine receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Infectious disease","Metabolism of lipids","Signaling by GPCR","Leishmania infection","Phospholipid metabolism","GPCR ligand binding","Leishmania parasite gr
owth and survival","Glycerophospholipid biosynthesis","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Amine ligand-bindin
g receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors",Adrenoceptors,"Histamine receptors","Dopamine receptors"}

> <broad_targets>
{HRH1,HTR6}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{97657-92-6,97657926,"Dimebon dihydrochloride","LATREPIRDINE DIHYDROCHLORIDE","Dimebolin dihydrochloride","Latrepirdine (dihydrochloride)",UNII-8B9414QQ5M,UNII8B9414QQ5M,"Dimebon dihydrochloride hydra
te",8B9414QQ5M,"Latrepirdine dihydrochloride (USAN)","Latrepirdine 2HCl",S,S1245,"Dimebon (Latrepirdine)",Latrepirdine}

> <pdid>
PD020766

> <targets>
{Histamine Receptor,5-HT Receptor,GluR,Adrenergic Receptor,Amyloid-²,Autophagy}

> <classes>
{Autophagy,GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{23729232}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 Cl  0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  5 18  1  0
 18 19  1  0
 19  2  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
30959

> <plate>
HYCPK24637

> <well>
A9

> <supplier_cmpd_name>
Haloperidol

> <ctcr_id>
3825

> <supplier_cmpd_id>
HY-14538

> <smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

> <pd_targets>
{CYP3A4,CYP1A2,CYP2D6,DRD3,CHRM5,DRD2,CHRM4,CHRM1,CHRM2,CHRM3,AMPC,NET,HTR1A,HTR2A,HTR2B,HTR2C,HTR7,KCNH1,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,SIGMAR1,ABCB11,DRD4,DRD1,DRD5,KCNH2,HRH1,OPRD1,OPRK1
,OPRM1,TMEM97,POL,ADRA1A,ADRA2C,CACNA1C,CCK,GABRA1,SCN10A,TAC1,THPO,HTR3A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,PROTEASE,CYP2J2,GRIN1,ERG2,ZNF664,ABCB1,EBP,NFKB1,RORC,SLC6A2,CYP2C19,HTR1B,HTR6,KCNJ6,LEF,SLC6A4,
CCKBR,SLC6A3,CYSLTR1,ADRB2,NISCH,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,H1-0,HTR1D,PMP22,AP2S1,ALB,ALOX15,CACNA1D,CACNA1F,CACNA1S,HTR1F,ARRB1,KMT2A,MEN1,HTR1E,TBXA2R,MTOR,HRH2,KCNK2,SL
C18A3,GRIN2B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Small molecule receptor 
(family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Dopamine re
ceptor","Acetylcholine receptor",Transporter,"Ion channel","Unclassified protein","Secreted protein","Other cytosolic protein","Transcription factor","Other nuclear protein","Epigenetic regulator","El
ectrochemical transporter","Voltage-gated ion channel",Lyase,"Primary active transporter",Protease,"Ligand-gated ion channel",Isomerase,"Nuclear receptor",Oxidoreductase,Reader,Kinase,"SLC superfamily
 of solute carriers","Potassium channels","ATP-binding cassette","Peptide receptor (family A GPCR)","Aspartic protease","Voltage-gated calcium channel","GABA-A receptor","Voltage-gated sodium channel"
,"5HT3 receptor","Cysteine protease","Ionotropic glutamate receptor","Nuclear hormone receptor subfamily 1","Metallo protease",Bromodomain,"Protein Kinase","SLC06 neurotransmitter transporter family",
"Voltage-gated potassium channel","ABCB subfamily","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Cysteine protease PAC clan","NMDA receptor","Nuclear hormone receptor subfamily
 1 group F","Cytochrome P450 family 2C","Inwardly rectifying potassium channel","Metallo protease MAE clan","Lipid-like ligand receptor (family A GPCR)","Atypical protein kinase group","Two-pore domai
n potassium channel","SLC18 family of vesicular amine transporters","Serotonin receptor","Histamine receptor","Opioid receptor","Aspartic protease A2A subfamily","Adrenergic receptor","Cysteine protea
se C3A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Metallo protease M34 family","Cholecystokinin receptor","Leukotriene receptor","Prostanoid receptor","
Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset","Dopamine receptors","Acetylcholine receptors (muscarinic)","Ion 
channels","Other protein targets",Transporters,"Voltage-gated ion channels","Sigma receptors","ATP-binding cassette transporter family","Ligand-gated ion channels","Nuclear hormone receptors","SLC sup
erfamily of solute carriers","Eicosanoid turnover","Kinases (EC 2.7.x.x)","5-Hydroxytryptamine receptors","Potassium channels","ABCB subfamily","Histamine receptors",Adrenoceptors,"Voltage-gated calci
um channels","GABA<sub>A</sub> receptors","Opioid receptors","Voltage-gated sodium channels","5-HT<sub>3</sub> receptors","Ionotropic glutamate receptors","1F. Retinoic acid-related orphans","SLC6 neu
rotransmitter transporter family","Cholecystokinin receptors","Leukotriene receptors",Lipoxygenases,"Prostanoid receptors",Atypical,"SLC18 family of vesicular amine transporters","Voltage-gated potass
ium channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Two P domain potassium channels","FRAP subfami
ly"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I -
 Functionalization of compounds","Leishmania infection","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival
","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of m
aresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Muscarinic acety
lcholine receptors","Neuronal System","Muscle contraction","Developmental Biology",Hemostasis,"Immune System","Gene expression (Transcription)","Cellular responses to external stimuli","Potassium Chan
nels","Cardiac conduction","Nervous system development","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Abacavir transport and metabolism","Cytokine Signalin
g in Immune system","RNA Polymerase II Transcription","Disorders of transmembrane transporters","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second me
ssengers","Voltage gated Potassium channels","SARS-CoV Infections","Metabolism of steroids","Phase 3 - rapid repolarisation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmi
ssion","GPCR downstream signalling","Platelet Aggregation (Plug Formation)","Abacavir transmembrane transport","Signaling by Interleukins","Generic Transcription Pathway","SLC transporter disorders","
Uptake and actions of bacterial toxins","Neurotransmitter clearance","Cellular Senescence","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Oncogenic MAPK signaling","Tandem pore doma
in potassium channels","Neurotransmitter release cycle","Potential therapeutics for SARS","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","GABA receptor activation","G alp
ha (i) signalling events","L1CAM interactions","Activation of NMDA receptors and postsynaptic events","Cholesterol biosynthesis","Interleukin-1 family signaling","Transcriptional regulation by RUNX3",
"Defective SLC6A2 causes orthostatic intolerance (OI)","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","G alpha (q) signalling events","Defective SLC6A3 causes Pa
rkinsonism-dystonia infantile (PKDYS)","DNA Damage/Telomere Stress Induced Senescence","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","Signaling by RAS mutants","Transcriptio
nal Regulation by TP53","TWIK related potassium channel (TREK)","Acetylcholine Neurotransmitter Release Cycle","Synthesis of bile acids and bile salts","NCAM1 interactions","Peptide ligand-binding rec
eptors","Opioid Signalling","Interaction between L1 and Ankyrins","Fatty acids","Post NMDA receptor activation events","Cholesterol biosynthesis via desmosterol","Interleukin-1 signaling","RUNX3 Regul
ates Immune Response and Cell Migration","GABA B receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Recycling of 
bile acids and salts","Biosynthesis of DPAn-3 SPMs","MECP2 regulates neuronal receptors and channels","Signaling downstream of RAS mutants","Eicosanoid ligand-binding receptors","Regulation of TP53 Ac
tivity","Serotonin receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Histamine receptors",Adrenoceptors,"G-protein activation","Tachykinin receptors bind tachykinins",
"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of GABAB receptors","LTC4-CYSLTR mediated IL4 production","B
iosynthesis of DPAn-3-derived protectins and resolvins","Prostanoid ligand receptors","Regulation of TP53 Expression and Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Inhibitio
n  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation"}

> <broad_targets>
{DRD1,DRD2,DRD3,DRD4,DRD5,GRIN2B,HRH1,HTR1A,HTR1D,HTR2A,HTR2B,HTR7,KCNH1}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{haloperidol,52-86-8,52868,Haldol,Aloperidin,Serenace,Aloperidol,Brotopon,Eukystol,"Einalon S",Aloperidolo,Galoperidol,Halojust,Halopoidol,Serenase,Serenelfi,Ulcolind,Uliolind,Vesalium,Halopal,Linton,
Mixidol,Pernox,Sernas,Sernel,Dozic,Aldo,"Lealgin c",T0025,1500325,Prestw-115,Haloperidol,HALOPERIDOL}

> <pdid>
PD000252

> <targets>
{Dopamine Receptor}

> <classes>
{antidyskinetic,antipsychotic,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{3559}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 F   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 N   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    8.1956   -0.1702    0.0000 C   0  0
    8.5484    1.2886    0.0000 C   0  0
    9.9879    1.7134    0.0000 N   0  0
   11.1541    0.7904    0.0000 C   0  0
   12.3929    1.6362    0.0000 C   0  0
   11.9714    3.0757    0.0000 N   0  0
   10.4720    3.1196    0.0000 C   0  0
    9.6189    4.3534    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31  8  1  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
30960

> <plate>
HYCPK24637

> <well>
G9

> <supplier_cmpd_name>
Sertindole

> <ctcr_id>
5315

> <supplier_cmpd_id>
HY-14543

> <smiles>
Fc1ccc(cc1)n2cc(C3CCN(CC3)CCN4CCNC4=O)c5cc(Cl)ccc25

> <pd_targets>
{OPRK1,SLC6A4,HTR2A,DRD2,DRD3,SLC6A3,CYSLTR1,OPRD1,ARRB1,HRH1,HTR2C,KCNH2,CHRM3,HTR1B,HTR2B,ADRA1B,ADRA1D,HTR1F,HTR1A,ADRA2A,ADRA2C,TAC1,TBXA2R,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ADRA1A,HTR3A,GABRA1,DRD4
,ADRA2B,HTR1D,ADRB2,CCKBR,SCN10A,CHRM2,HTR7,ADRB1,HTR6,HTR1E,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,OPRM1,KCNA5,CCK,SIGMAR1,ABCB11,ABCB1}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Unclassified protein","Ion channel","Secreted protein","Family A G protein-coupled receptor","Electrochemical transporter","Voltage-gated ion channel","Ligand-gated i
on channel","Primary active transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated calcium c
hannel","5HT3 receptor","GABA-A receptor","Voltage-gated sodium channel","ATP-binding cassette","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Monoamine receptor
","Lipid-like ligand receptor (family A GPCR)","Voltage-gated potassium channel","ABCB subfamily","Opioid receptor","Serotonin receptor","Dopamine receptor","Leukotriene receptor","Histamine receptor"
,"Acetylcholine receptor","Adrenergic receptor","Prostanoid receptor","Cholecystokinin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels","Other protein targets","G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Ligand-gated ion channels","Sigma recept
ors","ATP-binding cassette transporter family","Opioid receptors","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine receptors","Dopamine receptors","Leukotriene receptors","Histamine rec
eptors","Potassium channels","Acetylcholine receptors (muscarinic)",Adrenoceptors,"Prostanoid receptors","5-HT<sub>3</sub> receptors","GABA<sub>A</sub> receptors","Voltage-gated calcium channels","Cho
lecystokinin receptors","Voltage-gated sodium channels","ABCB subfamily","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Signal Transduction",Disease,"Muscle contraction","Developmental Biology",Metabolism,"RNA Polymerase II Transcription","Transmission across Chemic
al Synapses","Signaling by GPCR","Infectious disease","Disorders of transmembrane transporters","Diseases of signal transduction by growth factor receptors and second messengers","Cardiac conduction",
"Nervous system development","Potassium Channels","Metabolism of lipids","Abacavir transport and metabolism","Generic Transcription Pathway","Neurotransmitter clearance","GPCR ligand binding","Leishma
nia infection","SLC transporter disorders","Oncogenic MAPK signaling","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","GPCR downstrea
m signalling","Voltage gated Potassium channels","SARS-CoV Infections","Metabolism of steroids","Abacavir transmembrane transport","Transcriptional Regulation by MECP2","Serotonin clearance from the s
ynaptic cleft","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Signaling by RAS mutants","GABA recep
tor activation","NCAM signaling for neurite out-growth","G alpha (q) signalling events","L1CAM interactions","G alpha (i) signalling events","Potential therapeutics for SARS","Bile acid and bile salt 
metabolism","MECP2 regulates neuronal receptors and channels","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","
Signaling downstream of RAS mutants","Eicosanoid ligand-binding receptors","NCAM1 interactions","Gastrin-CREB signalling pathway via PKC and MAPK","Interaction between L1 and Ankyrins","Opioid Signall
ing","Synthesis of bile acids and bile salts","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","LTC4-CYSLTR mediated IL4 production","Histamine rece
ptors","Muscarinic acetylcholine receptors",Adrenoceptors,"Tachykinin receptors bind tachykinins","Prostanoid ligand receptors","G-protein activation","Synthesis of bile acids and bile salts via 7alph
a-hydroxycholesterol"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,DRD2,DRD3,DRD4,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2C,HTR6,KCNH2}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW134,SERTINDOLE,106516-24-9,106516249,SerLect,Serdolect,Sertindol,"Lu 23-174","Lu 23174",Sertindolum,"Sertindol (INN-Spanish)","Sertindol (INNSpanish)","Sertindolum (INN-Latin)","Sertindolum (INN
Latin)",Lu-23-174,Lu23174,UNII-GVV4Z879SP,UNIIGVV4Z879SP,GVV4Z879SP,CHEMBL12713,CHEBI:9122,MFCD00867749,NCGC00181782-01,NCGC0018178201,NCGC00181782-02,NCGC0018178202,DSSTox_CID_,DSSToxCID,DSSTox-CID-,
"DSSTox CID",Prestw-1341,Sertindole}

> <pdid>
PD009327

> <targets>
{5-HT Receptor,Adrenergic Receptor,Autophagy,Dopamine Receptor}

> <classes>
{Autophagy,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{60149}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   12.0795   -6.2491    0.0000 O   0  0
   11.5667   -4.8395    0.0000 C   0  0
   10.0888   -4.5777    0.0000 C   0  0
    9.5757   -3.1673    0.0000 O   0  0
    8.0979   -2.9056    0.0000 C   0  0
    7.5847   -1.4952    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 N   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 S   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
30961

> <plate>
HYCPK24637

> <well>
C9

> <supplier_cmpd_name>
Quetiapine

> <ctcr_id>
1549

> <supplier_cmpd_id>
HY-14544

> <smiles>
OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24

> <pd_targets>
{CCKBR,SLC6A2,HTR6,DRD2,DRD4,HTR1B,HTR1A,HTR2C,ADRA1A,OPRM1,CHRM1,CHRM3,HTR2A,TAC1,DRD3,OPRD1,SCN10A,HTR7,AMPC,SIGMAR1,KCNH2,H1-0,CHRM2,CHRM4,SLC6A4,ADRA2A,ADRB2,HRH1,SLC6A3,CYSLTR1,ADRA1B,ADRA1D,HTR1
D,NET,LMNA,HTR1E,ADRA2B,HTR3A,CACNA1C,GABRA1,TBXA2R,DRD5,HTR2B,ADRB1,OPRK1,CYP3A4,HTR1F,ARRB1,ADRA2C,CHRM5,CCK,KDM4E,FFP,KMT2A,MEN1,MAPK1,SCN5A}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Other nuclear protein","Unclassified protein","Secreted protein","Epigenetic regulator","Family A G protein-coupled receptor","Electrochemical tr
ansporter","Voltage-gated ion channel",Hydrolase,"Ligand-gated ion channel","Cytochrome P450",Eraser,Transferase,Reader,Kinase,"Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","
Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","Potassium channels","5HT3 receptor","Voltage-gated calcium channel","GABA-A receptor","Cytochrome P450 family 3","Lysine demeth
ylase",Bromodomain,"Protein Kinase","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Monoamine receptor","Voltage-gated potassium channel","Lipid-like ligand recep
tor (family A GPCR)","Cytochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase group","Cholecystokinin receptor","Serotonin receptor","Dopamine receptor","Adrenergic receptor","Opio
id receptor","Acetylcholine receptor","Histamine receptor","Leukotriene receptor","Prostanoid receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels","Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Sigma receptors","Ligand-gated i
on channels","Cytochrome P450","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Cholecystokinin receptors","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine receptors","Dopamine rec
eptors",Adrenoceptors,"Opioid receptors","Acetylcholine receptors (muscarinic)","Voltage-gated sodium channels","Potassium channels","Histamine receptors","Leukotriene receptors","5-HT<sub>3</sub> rec
eptors","Voltage-gated calcium channels","GABA<sub>A</sub> receptors","Prostanoid receptors","CYP3 family","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Monoamine t
ransporter subfamily","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Muscle contraction","Cellular responses to external stimuli","Neuronal System","Cell Cycle","Gene expression (Transcription)",Metabolism,"Immune
 System","Signaling by GPCR","Disorders of transmembrane transporters","Infectious disease","Nervous system development","Cardiac conduction","Cellular responses to stress","Transmission across Chemic
al Synapses",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","GPCR downstream
 signalling","SLC transporter disorders","Leishmania infection","GPCR ligand binding","Axon guidance","SARS-CoV Infections","Phase 3 - rapid repolarisation","Cellular Senescence","Neurotransmitter cle
arance","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Oncogenic MAPK signalin
g","Toll-like Receptor Cascades","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)"
,"G alpha (i) signalling events","L1CAM interactions","Potential therapeutics for SARS","DNA Damage/Telomere Stress Induced Senescence","Serotonin clearance from the synaptic cleft","Defective SLC6A3 
causes Parkinsonism-dystonia infantile (PKDYS)","Mitotic Metaphase and Anaphase","NCAM signaling for neurite out-growth","GABA receptor activation","Transcriptional Regulation by MECP2","Biosynthesis 
of DHA-derived SPMs","Signaling by RAS mutants","Toll Like Receptor 5 (TLR5) Cascade","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infec
tion","Amine ligand-binding receptors","Opioid Signalling","Peptide ligand-binding receptors","Interaction between L1 and Ankyrins","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Mi
totic Anaphase","NCAM1 interactions","Eicosanoid ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Biosynthesis of maresins","Signaling downstream of RAS mutants","MyD88 cas
cade initiated on plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Serotonin receptors",Adrenoceptors,"G-protein activation","Muscarinic acetylcholine r
eceptors","Tachykinin receptors bind tachykinins","Histamine receptors","LTC4-CYSLTR mediated IL4 production","Nuclear Envelope (NE) Reassembly","Prostanoid ligand receptors","Biosynthesis of maresin-
like SPMs","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2C,HTR3A,HTR6,HTR7,SLC6A2}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{quetiapine,111974-69-7,111974697,Seroquel,"Quetiapine fumarate",UNII-BGL0JSY5SI,UNIIBGL0JSY5SI,C21H25N3O2S,"2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol","2(2(4Dibenzo(b,f)(1
,4)thiazepin11yl1piperazinyl)ethoxy)ethanol","Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-","Ethanol, 2(2(4dibenzo(b,f)(1,4)thiazepin11yl1piperazinyl)ethoxy)",BGL0JSY5SI,CH
EM,1505187,Prestw-1323,QUETIAPINE,Quetiapine}

> <pdid>
PD009953

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{dopamine antagonist,antipsychotic: 5HT antagonist,alpha adrenergic blocker,H1-antihistamine,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{5002}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    9.5862   -3.2909    0.0000 C   0  0
    8.1609   -2.8234    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2390    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
    1.2993    3.7521    0.0000 C   0  0
    1.2992    5.2521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
30962

> <plate>
HYCPK24637

> <well>
M13

> <supplier_cmpd_name>
Amisulpride

> <ctcr_id>
2986

> <supplier_cmpd_id>
HY-14545

> <smiles>
CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC

> <pd_targets>
{TSHR,ALOX15,FFP,LMNA,DRD2,MAPK1,DRD3,ADRA2A,ADRA2B,ADRA2C,HTR2A,HTR2B,HTR7,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2C,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR4,HTR5A,HTR6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,Transferase,Kinase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)"
,"Protein Kinase","Glycohormone receptor","Monoamine receptor","CMGC protein kinase group","Dopamine receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Serotonin receptor","CMGC protei
n kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Glycoprotein hormone receptors",Lipoxygenases,"Dopamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK 
families","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Signal Transduction","Immune System","Infectious disease","Metabolism of lipids",Mitotic,"Signaling by GPCR","Innate Immune System","Leishmania infection","Biosynthes
is of specialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Toll-like Receptor Cascades","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Mitotic Met
aphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Mi
totic Anaphase","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and r
esolvins","Nuclear Envelope (NE) Reassembly","Dopamine receptors","MAP kinase activation","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated
 by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DRD2}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{amisulpride,71675-85-9,71675859,Solian,Aminosultopride,Deniban,Amisulprida,"DAN 2163",Amisulpridum,DAN-2163,DAN2163,C17H27N3O4S,"Amisulpride free base",APD421,4-Amino-N-((1-ethyl-2-pyrrolidinyl)methy
l)-5-(ethylsulfonyl)-o-anisamide,4AminoN((1ethyl2pyrrolidinyl)methyl)5(ethylsulfonyl)oanisamide,CHEBI:64045,"71675-85-9 (fr","71675859 (fr",T0811,S1280,SAM001246639,Prestw-1217,Amisulpride,CPD00044930
9}

> <pdid>
PD001316

> <targets>
{Dopamine Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{2159}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    7.4531   -0.8978    0.0000 Cl  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
M  END
> <name>
CCI_2022

> <id>
30963

> <plate>
HYCPK24637

> <well>
E17

> <supplier_cmpd_name>
Idazoxan (hydrochloride)

> <ctcr_id>
22

> <supplier_cmpd_id>
HY-14561A

> <smiles>
Cl.C1CN=C(N1)C2COc3ccccc3O2

> <pd_targets>
{MAPT,ADRA2A,ADRA2B,ADRA2C,ADRA1A,ADRA1B,ADRA1D,NPSR1,LMNA,BLM,GMNN,PMP22,KDM4E,MAOA,MAOB,RORC,NISCH,ALDH1A1,MTOR}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Other nuclear protein",Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Family A G protein-coupled receptor",Eraser,Oxidored
uctase,"Nuclear receptor",Kinase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Monoamine re
ceptor","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Adrenergic receptor","Neuropeptide receptor
","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Nuclear hormone receptors","Catecholamine turnover","Kinases (EC 2.7.x.x)","Neuropeptide S receptor","1.14.11.- Histone 
demethylases","1F. Retinoic acid-related orphans",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Cell Cycle","DNA Repair","Developmental Biology","Gene expression (Transcription)",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Infectious dise
ase",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Neurotransmitter receptors and postsynaptic si
gnal transmission","Leishmania infection","M Phase","Homology Directed Repair","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcri
ption Pathway","Phase I - Functionalization of compounds","GPCR ligand binding","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Mitotic Metaphase and 
Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Transcriptional regulation by RUNX3","Amine Oxidase reactions","Class A/1 (Rhodopsin-like rec
eptors)","Ethanol oxidation","Transcriptional Regulation by TP53","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR th
rough Homologous Recombination (HRR)","Activation of the pre-replicative complex","RUNX3 Regulates Immune Response and Cell Migration","Biogenic amines are oxidatively deaminated to aldehydes by MAOA 
and MAOB","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reas
sembly","Homologous DNA Pairing and Strand Exchange",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DN
A pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA2A,PTGS2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"IDAZOXAN HYDROCHLORIDE",79944-56-2,79944562,"Idazoxan HCl","Idazoxan (hydrochloride)","RX 781094",MLS000069708,"RX 781094 (hydrochloride)",SMR000058458,"79944-56-2 (HCl)","79944562 (HCl)","2-(1,4-BE
NZODIOXAN-2-YL)-2-IMIDAZOLINE HYDROCHLORIDE","2(1,4BENZODIOXAN2YL)2IMIDAZOLINE HYDROCHLORIDE",SR-010000002,SR010000002,T0115,Prestw-926,"Idazoxan hydrochloride"}

> <pdid>
PD013324

> <targets>
{Adrenergic Receptor,Imidazoline Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{154494,657281}

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    7.5973    1.5000    0.0000 Cl  0  0
    5.0973    1.5000    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 N   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1938    3.0126    0.0000 C   0  0
   -5.2015    1.5126    0.0000 C   0  0
   -6.5043    0.7691    0.0000 C   0  0
   -7.7996    1.5257    0.0000 C   0  0
   -7.7920    3.0257    0.0000 N   0  0
   -6.4892    3.7691    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  5  1  0
M  END
> <name>
CCI_2022

> <id>
30964

> <plate>
HYCPK24641

> <well>
M13

> <supplier_cmpd_name>
GTS-21 (dihydrochloride)

> <ctcr_id>
16130

> <supplier_cmpd_id>
HY-14564A

> <smiles>
Cl.Cl.COc1ccc(\C=C\2/CCCN=C2c3cccnc3)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DMXB-A,DMBX-anabaseine,HY-14564A,"GTS-21 (dihydrochloride)","GTS-21 (dihydrochloride)"}

> <pdid>
PD016145

> <targets>
{5-HT Receptor,nAChR}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -1.2973    2.2519    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1939    3.0097    0.0000 C   0  0
   -6.4914    3.7623    0.0000 C   0  0
   -6.4883    5.2623    0.0000 C   0  0
   -5.1878    6.0096    0.0000 C   0  0
   -3.8903    5.2570    0.0000 C   0  0
   -5.1847    7.5105    0.0000 C   0  0
   -5.1816    9.0105    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6913   -4.0797    0.0000 C   0  0
    1.6952   -5.1942    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  3  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24  2  1  0
 24 18  2  0
M  END
> <name>
CCI_2022

> <id>
30965

> <plate>
HYCPK24642

> <well>
L20

> <supplier_cmpd_name>
E7820

> <ctcr_id>
12561

> <supplier_cmpd_id>
HY-14571

> <smiles>
Cc1ccc(NS(=O)(=O)c2cccc(c2)C#N)c2[nH]cc(C#N)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{E7820,289483-69-8,289483698,E-7820,"E 7820",3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide,3cyanoN(3cyano4methyl1Hindol7yl)benzenesulfonamide,UNII-TVH5K7949N,UNIITVH5K7949N,N-(3-cyano-4
-methyl-1H-indol-7-yl)-3-cyanobenzene-sulfonamide,N(3cyano4methyl1Hindol7yl)3cyanobenzenesulfonamide,TVH5K7949N,NSC-719239,NSC719239,N-(3-cyano-4-methyl-1H-indol-7-yl)-3-cyanobenzenesulfo,N(3cyano4met
hyl1Hindol7yl)3cyanobenzenesulfo,T4435}

> <pdid>
PD058607

> <targets>
{integrin a2,Integrin}

> <classes>
{Cytoskeletal Signaling,Cytoskeleton}

> <pubchem_cids>
{196970}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    7.6965    0.1381    0.0000 C   0  0
    7.6436    1.6371    0.0000 C   0  0
    8.9156    2.4321    0.0000 O   0  0
    6.3180    2.3408    0.0000 N   0  0
    5.0452    1.5454    0.0000 C   0  0
    3.7196    2.2491    0.0000 C   0  0
    3.6667    3.7482    0.0000 O   0  0
    2.4570    1.4647    0.0000 N   0  0
    1.2285    1.2600    0.0000 C   0  0  1  0  0  0
    2.5672    0.5197    0.0000 C   0  0
    2.5672   -1.0867    0.0000 C   0  0
    1.3860   -0.2520    0.0000 C   0  0  1  0  0  0
    0.0000   -0.8820    0.0000 C   0  0
   -1.2757   -1.6380    0.0000 C   0  0
   -2.5357   -0.8820    0.0000 C   0  0
   -3.8535   -1.6021    0.0000 N   0  0
   -5.1355   -0.8218    0.0000 C   0  0
   -6.4530   -1.5391    0.0000 N   0  0
   -7.7329   -0.7570    0.0000 C   0  0
   -7.6954    0.7426    0.0000 C   0  0
   -6.3781    1.4599    0.0000 C   0  0
   -6.3376    2.9602    0.0000 N   0  0
   -5.0185    3.6761    0.0000 C   0  0
   -4.6347    5.0888    0.0000 C   0  0
   -3.1974    4.6595    0.0000 C   0  0
   -3.6267    3.2222    0.0000 C   0  0
   -5.0982    0.6778    0.0000 N   0  0
   -8.9761    1.5252    0.0000 C   0  0
  -10.2939    0.8087    0.0000 F   0  0
   -8.9382    3.0247    0.0000 F   0  0
  -10.2556    2.3080    0.0000 F   0  0
   -2.5357    0.5197    0.0000 C   0  0
   -1.2757    1.2600    0.0000 C   0  0
    0.0000    0.5355    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  1
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 21 27  2  0
 27 17  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 15 32  2  0
 32 33  1  0
 33 34  2  0
 34  9  1  0
 34 13  1  0
M  END
> <name>
CCI_2022

> <id>
30966

> <plate>
HYCPK24642

> <well>
C14

> <supplier_cmpd_name>
PF-03814735

> <ctcr_id>
7736

> <supplier_cmpd_id>
HY-14574

> <smiles>
CC(=O)NCC(=O)N1[C@H]2CC[C@H]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23

> <pd_targets>
{AURKA,AURKB,MELK,JAK3,DYRK1B,MAP3K20,LCK,PIM3,MAPK8,CHEK2,PRKCG,CLK4,MAP4K5,CAMK1D,CAMK2A,MATK,DYRK1A,STK3,CSNK1G1,CHEK1,LRRK2,IKBKE,CAMK2B,NEK2,PRKACA,FLT1,FER,PDGFRB,ABL1,MINK1,PAK4,IRAK1,TSSK1B,HI
PK2,MET,GSK3B,CDK1,NTRK2,MAP2K1,NTRK3,MAP4K4,RPS6KB1,TBK1,CSF1R,LTK,BRSK1,RPS6KA3,PHKG2,CLK2,NTRK1,MAPK9,TYRO3,DAPK3,PTK6,BTK,ROCK2,ROCK1,ERBB4,MARK3,SGK2,PRKX,FGFR1,PTK2,CDK5,MAP4K2,EPHA2,PRKD3,PKN2,
IGF1R,MAPK13,HIPK4,FGFR3,DCLK1,CAMK2G,CSNK1G2,MST1R,PRKCQ,PRKD2,FRK,PRKCD,TAOK1,TNK2,CSNK1D,GRK5,ITK,TSSK2,PDGFRA,CDK7,CDK9,SLK,PLK1,CDC42BPA,SYK,KDR,KIT,JAK2,PRKAA1,LIMK1,STK17A,MAPK1,ROS1,FES,INSR,M
KNK2,DYRK3,CAMK2D,SRC,CDK2,IRAK4,CSNK2A1,GSK3A,SRPK1,TYK2,BLK,NEK4,CDC7,ACVR1,MAPK12,PDPK1,ALK,PLK4,RET,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","CAMK protein kinase group","TK protein kinase group","CMGC protein kinase group","TKL protein kinase group","AGC protein kinase group","ST
E protein kinase group","CK1 protein kinase group","Other protein kinase AUR family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase JakA family","CMGC protein kinase DYRK family","TKL pro
tein kinase MLK family","Tyrosine protein kinase Src family","CAMK protein kinase PIM family","CMGC protein kinase MAPK family","CAMK protein kinase RAD53 family","AGC protein kinase PKC family","CMGC
 protein kinase CLK family","STE protein kinase STE20 family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","TKL protein kinase LRRK family","
Other protein kinase NEK family","AGC protein kinase PKA family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Fer family","Tyrosine protein kinase PDGFR family","Tyrosine protein ki
nase Abl family","TKL protein kinase IRAK family","CAMK protein kinase TSSK family","Tyrosine protein kinase Met family","CMGC protein kinase GSK family","CMGC protein kinase CDK family","Tyrosine pro
tein kinase Trk family","STE protein kinase STE7 family","AGC protein kinase RSK family","Other protein kinase IKK family","Tyrosine protein kinase Alk family","CAMK protein kinase PHk family","Tyrosi
ne protein kinase Axl family","CAMK protein kinase DAPK family","Tyrosine protein kinase Tec family","AGC protein kinase DMPK family","Tyrosine protein kinase EGFR family","AGC protein kinase SGK fami
ly","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Eph family","CAMK protein kinase PKD family","AGC protein kinase PKN family","Tyrosine protein k
inase InsR family","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Ack family","AGC protein kinase GRK family","Other protein kinase PLK family","Tyrosine protein kinase Syk family","TKL 
protein kinase LISK family","Tyrosine protein kinase Sev family","CAMK protein kinase MAPKAPK family","Other protein kinase CK2 family","CMGC protein kinase SRPK family","Other protein kinase CDC7 fam
ily","TKL protein kinase STKR family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Ret family","CAMK protein kinase MELK subfamily","CMGC protein kinase Dyrk1 subfamily","TKL protein k
inase MLK subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase PKC alpha subfamily","STE protein kinase KHS subfamily","STE protein kinase MST subfamily","CAMK protein kinase CHK1 subfam
ily","STE protein kinase MSN subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase p70 subfamily","CAMK protein k
inase BRSK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase p38 subfamil
y","AGC protein kinase PKC delta subfamily","STE protein kinase TAO subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","STE protein
 kinase SLK subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase AMPK subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase ERK1","CAMK protein kinase MNK subfamily","CMGC 
protein kinase Dyrk2 subfamily","TKL protein kinase STKR1","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Other protein kinases","CAMK-like (CAMKL) family","TK: Tyrosine kinase","Dual-spec
ificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TKL: Tyrosine kinase-like","PIM family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","CLK fam
ily","STE20 family","CAMK1 family","CAMK2 family","Casein kinase 1 (CK1) family","Protein kinase A (PKA) family","Testis specific kinase (TSSK) family","Glycogen synthase kinase (GSK) family","Cyclin-
dependent kinase (CDK) family","STE7 family","RSK family","Phosphorylase kinase (PHK) family","Death-associated kinase (DAPK) family","DMPK family","SGK family","Protein kinase D (PKD) family","Protei
n kinase N (PKN) family","DCAMKL family","G protein-coupled receptor kinases (GRKs)","MAPK-Activated Protein Kinase (MAPKAPK) family","SRPK family","PDK1 family","Aurora kinase (Aur) family","MELK sub
family","Non-receptor tyrosine kinases (nRTKs)","Dyrk1 subfamily","Mixed Lineage Kinase (MLK) family","JNK subfamily","CHK1 subfamily","Alpha subfamily","KHS subfamily","MST subfamily","Leucine-rich r
epeat kinase (LRRK) family","IKK family","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor tyrosine kinases (RTKs)","MSN subfamily","PAKB subfamily","Interleukin-1 receptor-assoc
iated kinase (IRAK) family","HIPK subfamily","GSK subfamily","CDK1 subfamily","p70 subfamily","BRSK subfamily","RSK subfamily","Rho kinase","MARK subfamily","CDK5 subfamily","p38 subfamily","Delta sub
family","TAO subfamily","GRK4 subfamily","CDK7 subfamily","CDK9 subfamily","SLK subfamily","Polo-like kinase (PLK) family","GEK subfamily","AMPK subfamily","LIM domain kinase (LISK) family","ERK subfa
mily","MKN subfamily","Dyrk2 subfamily","Casein kinase 2 (CK2) family","CDC7 family","Receptor serine/threonine kinase (RSTK) family","Janus kinase (JakA) family","MLK subfamily","Src family","Csk fam
ily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Fer family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type X RTKs: HGF (hepatocyte growth fac
tor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family",
"Tec family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Fak family","Type XIII RTKs: Ephrin receptor family","Type II 
RTKs: Insulin receptor family","Ack family","Syk family","LIMK subfamily","Type XVII RTKs: ROS receptors","Type I receptor serine/threonine kinases","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Immune System",Disease,"Neuronal System","Signal Transduction","DNA Repair","Cellular responses to external stimuli","Developmental Biology",Metabolism
,"Programmed Cell Death","Transport of small molecules","RNA Polymerase II Transcription",Mitotic,"Cytokine Signaling in Immune system","Infectious disease","Innate Immune System","Transmission across
 Chemical Synapses","Signaling by Receptor Tyrosine Kinases","Signaling by Hippo","DNA Double-Strand Break Repair","Signaling by Non-Receptor Tyrosine Kinases","Intracellular signaling by second messe
ngers","Cellular responses to stress","Nervous system development","MTOR signalling","Metabolism of carbohydrates",Apoptosis,"Diseases of signal transduction by growth factor receptors and second mess
engers","Ion channel transport","Metabolism of lipids","Signaling by Rho GTPases","Signaling by GPCR","Adaptive Immune System","Generic Transcription Pathway","M Phase","Signaling by Interleukins","HI
V Infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by ERBB2","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Sig
naling by PTK6","Regulation of mitotic cell cycle","Mitotic G2-G2/M phases","Signaling by VEGF","Signaling by SCF-KIT","PIP3 activates AKT signaling","Leishmania infection","Cellular Senescence","Axon
 guidance","SARS-CoV Infections","Signaling by NTRKs","mTORC1-mediated signalling","Glycogen metabolism","Caspase activation via extrinsic apoptotic signalling pathway","Oncogenic MAPK signaling","Sti
muli-sensing channels","Signaling by FGFR in disease","Sphingolipid metabolism","RHO GTPase Effectors","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by MST1","GPCR dow
nstream signalling","DAG and IP3 signaling","TCR signaling","Signaling by PDGFR in disease","Signaling by KIT in disease","Interferon Signaling","Transcriptional Regulation by TP53","Mitotic Metaphase
 and Anaphase","Interleukin-2 family signaling","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Act
ivation of NMDA receptors and postsynaptic events","Downregulation of ERBB2 signaling","G0 and Early G1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PTK6 promotes HI
F1A stabilization","Toll Like Receptor 4 (TLR4) Cascade","APC/C-mediated degradation of cell cycle proteins","G2/M Transition","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT 
network","Parasite infection","Oxidative Stress Induced Senescence","Signaling by ROBO receptors","Semaphorin interactions","SARS-CoV-1 Infection","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC
)","Transcriptional Regulation by VENTX","Glycogen breakdown (glycogenolysis)","Caspase activation via Dependence Receptors in the absence of ligand","G1 Phase","Signaling by RAS mutants","Leishmania 
parasite growth and survival","Signaling by FGFR1 in disease","EPH-Ephrin signaling","Sphingolipid de novo biosynthesis","RHO GTPases activate PKNs","IGF1R signaling cascade","Signaling by FGFR3 in di
sease","G alpha (i) signalling events","PTEN Regulation","CaM pathway","G alpha (q) signalling events","Generation of second messenger molecules","Drug resistance of PDGFR mutants","HIV Life Cycle","V
EGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Toll Like Receptor 2 (TLR2) Cascade","Interferon alpha/beta signaling","Transcriptional regulation by RUNX1","G1/S Transition","RET signaling","R
egulation of TP53 Activity","Mitotic Anaphase","Interleukin-15 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","Trafficking of A
MPA receptors","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","MyD88-independent TLR4 cascade","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic
 proteins","Centrosome maturation","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Activation of RAC1","Sema4D in sem
aphorin signaling","SARS-CoV-1 Genome Replication and Transcription","Activation of TRKA receptors","Signalling to ERKs","Activated NTRK3 signals through PI3K","Cyclin D associated events in G1","Sign
aling downstream of RAS mutants","Anti-inflammatory response favouring Leishmania parasite infection","FGFR1 mutant receptor activation","EPHA-mediated growth cone collapse","IRS-related events trigge
red by IGF1R","Signaling by FGFR3 point mutants in cancer","Visual phototransduction","Regulation of PTEN stability and activity","Calmodulin induced events","Imatinib-resistant PDGFR mutants","Late P
hase of HIV Life Cycle","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","CRMPs in Sema3A signaling","Toll Like Receptor TLR6:TLR2 Cascade","Regulation of IFNA signaling","RUNX1 
regulates transcription of genes involved in BCR signaling","Activation of the pre-replicative complex","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","Nef-med
iates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Regulation of TP53 Expression and Degradation","Trafficking of GluR2-containing AMPA r
eceptors","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","APC/C:Cdc20 mediated d
egradation of mitotic proteins","Loss of proteins required for interphase microtubule organization from the centrosome","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment an
d migration","Replication of the SARS-CoV-1 genome","NGF-independant TRKA activation","Prolonged ERK activation events","Sema4D induced cell migration and growth-cone collapse","Long-term potentiation
","ADORA2B mediated anti-inflammatory cytokines production","Signaling by activated point mutants of FGFR1","Signalling to RAS","FGFR3 mutant receptor activation","The phototransduction cascade","Tran
scription of the HIV genome","FCGR3A-mediated IL10 synthesis","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP k
inases","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Activation of IRF3/IRF7 mediated by 
TBK1/IKK epsilon","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK act
ivation","Frs2-mediated activation","ARMS-mediated activation","p38MAPK events","Signaling by activated point mutants of FGFR3",Inactivation,"recovery and regulation of the phototransduction cascade",
"HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphory
lation","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{AURKA,AURKB}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{ZINC100015731,NCGC00346652-01,NCGC0034665201,S2725,PF-03814735}

> <pdid>
PD012745

> <targets>
{"Aurora Kinase",FAK}

> <classes>
{}

> <pubchem_cids>
{73265213}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    9.0946   -5.2463    0.0000 C   0  0
    9.0967   -3.7463    0.0000 O   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4975    3.7477    0.0000 C   0  0
   -6.5001    5.2477    0.0000 C   0  0
   -7.7954    2.9958    0.0000 O   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
M  END
> <name>
CCI_2022

> <id>
30967

> <plate>
HYCPK24643

> <well>
B21

> <supplier_cmpd_name>
Palomid 529

> <ctcr_id>
6126

> <supplier_cmpd_id>
HY-14581

> <smiles>
COc1ccc(COc2cc3OC(=O)c4cc(ccc4c3cc2OC)C(C)O)cc1

> <pd_targets>
{MTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"AKT inhibitor","mTOR inhibitor"}

> <synonyms>
{"Palomid 529",914913-88-5,914913885,P529,Palomid-529,Palomid529,"Palomid 529 (P529)","SG 00529",SG-00529,SG00529,P-529,UNII-XV9409EWG4,UNIIXV9409EWG4,RES-529,RES529,XV9409EWG4,"Palomid 529,P529",cc-5
13,cc513,MLS006011187,"Palomid 529 - P529","Palomid 529  P529",SCHEMBL290034,C22H26Cl2N2O8,CHEMBL2141712,EX-,EX,T2706,S2238}

> <pdid>
PD012744

> <targets>
{mTOR,Apoptosis}

> <classes>
{PI3K/Akt/mTOR,Apoptosis}

> <pubchem_cids>
{11998575}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    7.2286   -3.8518    0.0000 N   0  0
    8.1659   -2.6807    0.0000 S   0  0
    9.6487   -2.9073    0.0000 O   0  0
    8.7112   -4.0781    0.0000 O   0  0
    7.6196   -1.2829    0.0000 O   0  0
    6.1360   -1.0561    0.0000 C   0  0
    5.5879    0.3402    0.0000 C   0  0
    4.1047    0.5638    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.3640   -4.1274    0.0000 O   0  0
    2.7822   -3.1780    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    5.2007   -2.2289    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
 21  6  1  0
M  END
> <name>
CCI_2022

> <id>
30968

> <plate>
HYCPK24635

> <well>
N8

> <supplier_cmpd_name>
Irosustat

> <ctcr_id>
13286

> <supplier_cmpd_id>
HY-14586

> <smiles>
NS(=O)(=O)Oc2ccc3C=1CCCCCC=1C(=O)Oc3c2

> <pd_targets>
{STS,CA4,CA6,CA2,CA1,CA13,CA5A,CA9,CA14,CA7,CA5B,CA12,CYP19A1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Lyase,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 19A","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cellular responses to external stimuli","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","C
ytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations","Sphingolipid metabolism","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins
","Cellular response to hypoxia","Phase I - Functionalization of compounds","Glycosphingolipid metabolism","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor"
,"Cytochrome P450 - arranged by substrate type","Interleukin-12 signaling","Endogenous sterols","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA2,STS}

> <broad_moa>
{"steroid sulfatase inhibitor"}

> <synonyms>
{Irosustat,288628-05-7,288628057,STX64,667-Coumate,667Coumate,"667 coumate",BN83495,STX-64,"STX 64","6-oxo-6,7,8,9,10,11-hexahydrocyclohepta(c)chromen-3-yl sulfamate","6oxo6,7,8,9,10,11hexahydrocycloh
epta(c)chromen3yl sulfamate",BN-83495,UNII-366037O6O7,UNII366037O6O7,"6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA(C)(1)BENZOPYRAN-3-O-SULFAMATE","6OXO8,9,10,11TETRAHYDRO7HCYCLOHEPTA(C)(1)BENZOPYRAN3OSULF
AMATE",B,T4464}

> <pdid>
PD008073

> <targets>
{steroid sulfatase,Others}

> <classes>
{Others}

> <pubchem_cids>
{5287541}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
 19  8  1  0
 19 20  2  0
M  END
> <name>
CCI_2022

> <id>
30969

> <plate>
HYCPK24645

> <well>
K16

> <supplier_cmpd_name>
Genistein

> <ctcr_id>
2985

> <supplier_cmpd_id>
HY-14596

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <pd_targets>
{ALDH1A1,TSHR,SMN1,PMP22,MAPT,CYP2C19,ALOX15,AKR1B1,SLC2A1,MAOA,ESR2,XDH,PYK,MAPK1,NPC1,ESR1,MAL32,EGFR,ABL1,MGAM,ADORA2A,ADORA1,ESRRA,PTGS1,HPGD,TP53,CYP1A2,HSD17B3,HSD17B2,POL,MAOB,MAPK14,DPP3,SRC,N
A,ESRRB,LMNA,SYK,CYP3A4,AOX1,PFMRK,AR,CFTR,ABCB1,KMT2A,MEN1,RAB9A,HIF1A,LEF,THPO,PSMB5,ODC1,DAPK1,NANH,FABZ,TDP1,SHBG,DPP4,FTL,PKM,PRKCA,POLB,RORC,SLCO1B1,DNMT1,CACNA1C,NR1H2,CYP19A1,ABCG2,SLC2A4,NR1H
3,HTR2A,SLC6A3,SLCO1B3,BMX,HSD17B1,HTR2C,TBXAS1,STAT3,FYN,TRPC5,ESRRG}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Unclassified protein","Other cytosolic protein",Transporter,"Transcription factor","Other nuclear protein","Ion channel","Secreted protein",Oxidored
uctase,"Family A G protein-coupled receptor",Reader,"Cytochrome P450",Protease,"Electrochemical transporter","Nuclear receptor",Transferase,Kinase,Hydrolase,"Other ion channel","Primary active transpo
rter",Lyase,Writer,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","Cysteine protease","SLC superfamily of solute car
riers","Nuclear hormone receptor subfamily 3","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 3","Chloride channel","AT
P-binding cassette",Bromodomain,"Threonine protease","Serine protease","Nuclear hormone receptor subfamily 1","DNA methyltransferase","Voltage-gated calcium channel","Cytochrome P450 family 19","Cytoc
hrome P450 family 5","Transient receptor potential channel","Glycohormone receptor","Tudor domain","Cytochrome P450 family 2C","Cysteine protease CA clan","SLC02 family of hexose and sugar alcohol tra
nsporters","Nuclear hormone receptor subfamily 3 group A","CMGC protein kinase group","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group B
","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cystic fibrosis transmembrane conductance regulator","ABCB subfami
ly","Threonine protease PBT clan","CAMK protein kinase group","Serine protease SC clan","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion tr
ansporting polypeptides","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 family 19A","ABCG subfamily","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 
family 5A","Cytochrome P450 2C19","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group A
 member 1","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Abl family","Adenosine receptor","Nuclear hormone receptor subfamily 3 group B member 1","Cytochrome P450 1A1","Metallo protea
se M49 family","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group B member 2","Tyrosine protein kinase Syk family","Cytochrome P450 3A4","CMGC protein kinase CDK family",
"Nuclear hormone receptor subfamily 3 group C member 4","Metallo protease M34 family","Threonine protease T1A subfamily","CAMK protein kinase DAPK family","Serine protease S9B subfamily","AGC protein 
kinase PKC family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group H member 3","Cytochrome P450 19A1","Serotonin receptor","Tyrosine protein kinase 
Tec family","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 3 group B member 3","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","AGC protein kinase PKC alpha subfamily","Tyros
ine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Other protein targets","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","1.-.-.- Oxidoreductases","SLC superfamily of solute carrie
rs","Catecholamine turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Catalytic receptors","3.2.1.- Glycosidases","Peptidases and proteinases","Other ion channels","ATP-binding cassette tra
nsporter family","Carboxylases and decarboxylases","2.7.1.40 Pyruvate kinases","2.1.1.- Methyltransferases","Voltage-gated ion channels","Transcription factors","Glycoprotein hormone receptors","CYP2 
family: drug metabolising subset",Lipoxygenases,"SLC2 family of hexose and sugar alcohol transporters","Steroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type chole
sterol transporters","Receptor kinases","Adenosine receptors","3B. Estrogen-related receptors",Cyclooxygenase,"Prostaglandin synthases","CYP1 family","MA: Metallo (M) Peptidases","CYP3 family","Chlori
de channels","ABCB subfamily","PB: Threonine (T) Peptidases",Decarboxylases,"CAMK: Calcium/calmodulin-dependent protein kinases","SC: Serine (S) Peptidases","AGC: Containing PKA",PKG,"PKC families","1
F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","Voltage-gated calcium channels","1H. Liver X receptor-like receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 fam
ilies","ABCG subfamily","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",CYP5,"CYP7 and CYP8 families","STAT transcription factors","Transient Receptor Potential channels","C
lass I transporters","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","M49: Dipeptidyl-peptidase III","3C. 3-Ketosteroid receptors",CFTR,"T1: Proteasome
","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase C (PKC) family","Monoamine transporter subfamily","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor
 tyrosine kinases (nRTKs)","p38 subfamily","Delta subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Src family","Syk family","Tec family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Developmental Biology","Neuronal System","Signal Transduction","Immune System","Transport of small molecules","Gene expression (Transcription)","Digestion and 
absorption","Cell Cycle",Autophagy,"Cellular responses to external stimuli",Hemostasis,"Programmed Cell Death","DNA Repair","Metabolism of proteins","Vesicle-mediated transport","Biological oxidations
","Infectious disease","Metabolism of non-coding RNA","Nervous system development","Transmission across Chemical Synapses","Metabolism of lipids","Disorders of transmembrane transporters","Intracellul
ar signaling by second messengers","Metabolism of nucleotides","Innate Immune System","Plasma lipoprotein assembly",remodeling,"and clearance","RNA Polymerase II Transcription","Signaling by GPCR",Dig
estion,"Cell Cycle Checkpoints","Signaling by Receptor Tyrosine Kinases",Mitotic,"Metabolism of vitamins and cofactors",Macroautophagy,"Abacavir transport and metabolism","Signaling by Rho GTPases","C
ellular responses to stress","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives",Apoptosis,"DNA Double-Strand Break Repair","Peptide hormone metabolism","Memb
rane Trafficking","Metabolism of carbohydrates","Base Excision Repair","Post-translational protein modification","SLC-mediated transmembrane transport","Diseases of signal transduction by growth facto
r receptors and second messengers","Phase I - Functionalization of compounds","Leishmania infection","snRNP Assembly","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter
 receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SLC transporter disorders","PIP3 activates AKT signaling","Nucleo
base catabolism","Toll-like Receptor Cascades","Plasma lipoprotein clearance","Generic Transcription Pathway","GPCR downstream signalling","Digestion of dietary carbohydrate","GPCR ligand binding","Fa
tty acid metabolism","G1/S DNA Damage Checkpoints","Signaling by NTRKs","Influenza Infection","M Phase","Metabolism of water-soluble vitamins and cofactors","Selective autophagy","Abacavir transmembra
ne transport","Rho GTPase cycle","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Regulation of mitotic cell cycle","Metabolism of polya
mines","Caspase activation via extrinsic apoptotic signalling pathway","Nonhomologous End-Joining (NHEJ)","Incretin synthesis",secretion,"and inactivation","trans-Golgi Network Vesicle Budding","Gluco
se metabolism","Resolution of Abasic Sites (AP sites)",SUMOylation,"Axon guidance","Cellular hexose transport","Phospholipid metabolism","Signaling by FGFR in disease","HIV Infection","Ethanol oxidati
on","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Metabolism of st
eroid hormones","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Amine Oxidase reactions","Negative regulation of the PI3K/AKT network","Purine catabolism","Toll Like Receptor 5 (TLR5
) Cascade","LDL clearance","Transcriptional regulation by RUNX1","G alpha (q) signalling events","Parasite infection","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","Arac
hidonic acid metabolism","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Fatty acyl-CoA biosynthesis","Signaling by NTRK1 (TRKA)","Virus Assembly and Release","Nuclear R
eceptor transcription pathway","Mitotic Metaphase and Anaphase","Vitamins B6 activation to pyridoxal phosphate",Aggrephagy,"RHOBTB GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-indu
cible Factor Alpha","Uptake and function of anthrax toxins","APC/C-mediated degradation of cell cycle proteins","Regulation of ornithine decarboxylase (ODC)","Caspase activation via Dependence Recepto
rs in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Golgi Associated Vesicle Biogenesis",Glycolysis,"G alpha (i) signalling events","Resolution of AP sites vi
a the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","NCAM signaling for neurite 
out-growth","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","PI Metabolism","Signaling by FGFR1 in disease","Host Interactions of HIV factors","Netrin-1 signaling","Anti-inflammatory
 response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Pregnenolone biosynthesis","Biogenic amines are oxidatively deamina
ted to aldehydes by MAOA and MAOB",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","RUNX1 regulates estrogen receptor mediated transcription","Gastrin-CRE
B signalling pathway via PKC and MAPK","Leishmania phagocytosis","Nucleotide-like (purinergic) receptors","Regulation of RUNX2 expression and activity","Synthesis of Prostaglandins (PG) and Thromboxan
es (TX)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Synthesis of very long-chain fatty acyl-CoAs","Estrogen biosynthesis","Signalling to ERKs","Assembly of Viral Comp
onents at the Budding Site","Mitotic Anaphase","Biosynthesis of maresins","RUNX2 regulates bone development","RHOBTB3 ATPase cycle","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic
 proteins","Visual phototransduction","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","SUMOylation of DNA meth
ylation proteins","NCAM1 interactions","SUMOylation of intracellular receptors","Endogenous sterols","Amine ligand-binding receptors","Synthesis of PIPs at the plasma membrane",Eicosanoids,"FGFR1 muta
nt receptor activation","The role of Nef in HIV-1 replication and disease pathogenesis","Role of second messengers in netrin-1 signaling","ADORA2B mediated anti-inflammatory cytokines production","Act
ivation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytos
is","Adenosine P1 receptors","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Signalling to RAS","Transport of HA trimer","NA tetramer and M2 tetramer from th
e endoplasmic reticulum to the Golgi Apparatus","Nuclear Envelope (NE) Reassembly","FCGR3A-mediated IL10 synthesis","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","AP
C/C:Cdc20 mediated degradation of mitotic proteins","The phototransduction cascade","Serotonin receptors","The canonical retinoid cycle in rods (twilight vision)","Signaling by cytosolic FGFR1 fusion 
mutants","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Initiation of Nuclear Envelope (NE) Re
formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","ERK/MAPK t
argets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CFTR,ESR1,ESR2,ESRRA,ESRRB,ESRRG,NCOA1,NCOA2,PPARG,PTK2B,TOP2A,TRPC5}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{genistein,446-72-0,446720,Prunetol,"4',5,7-Trihydroxyisoflavone","4',5,7Trihydroxyisoflavone",Genisterin,Genisteol,Sophoricol,"5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one","5,7dihydroxy3(4hydr
oxyphenyl)4Hchromen4one","5,7,4'-Trihydroxyisoflavone","5,7,4'Trihydroxyisoflavone",Bonistein,"Differenol A",5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one,7dihydroxy3(4hydroxyphenyl)chromen4one,T1737
,NSC36586,1110,210296,EI-147,"NSC 36586",Genistein,GENISTEIN}

> <pdid>
PD002146

> <targets>
{EGFR,"Tyrosine Kinases",Apoptosis,Autophagy,"Endogenous Metabolite"}

> <classes>
{Apoptosis,Autophagy,JAK/STAT Signaling,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280961}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
CCI_2022

> <id>
30970

> <plate>
HYCPK24635

> <well>
M9

> <supplier_cmpd_name>
Diethylstilbestrol

> <ctcr_id>
1555

> <supplier_cmpd_id>
HY-14598

> <smiles>
CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2

> <pd_targets>
{KMT2A,HSD17B10,ESRRA,ESRRG,ESR1,ESR2,LMNA,TSHR,USP2,GALE,ESRRB,MAPT,NPSR1,MAPK14,ATP2A1,CA1,AOX1,ADRA1A,RORC,LEF,ALOX15,PGR,AR,HIF1A,FTL,CA2,ALDH1A1,MAPK1,CYP3A4,SLC6A2,HTR6,SLC6A4,TBXAS1,ACHE,ADORA1
,ADORA2A,CHRM1,OPRD1,OPRK1,OPRM1,FYN,NR1I2,ADRA2B,ADRA2C,SLC6A3,NR3C1,HTR2A,HTR2C,ADRA1D,ADRA2A,ADRB1,DRD3,AVPR1A,ADORA3,CYSLTR1,HTR2B,DRD2,CHRM3,TACR2,ABCG2,PTGS1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor","Other cytosolic protein",Transporter,"Unclassified protein",Reader,Oxidoreductase,"Nuclear receptor",
"Family A G protein-coupled receptor",Protease,Isomerase,Kinase,"Primary active transporter",Lyase,"Cytochrome P450","Electrochemical transporter",Hydrolase,Bromodomain,"Nuclear hormone receptor subfa
mily 3","Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","P-type ATPase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease","Cyt
ochrome P450 family 3","SLC superfamily of solute carriers","Cytochrome P450 family 5","ATP-binding cassette","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 3 group
 A","Glycohormone receptor","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Calcium ATPase","Monoamine receptor","Nuclear hormone receptor subfamily 1
 group F","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Cytochrome P450 family 5A","Nucleotide-lik
e receptor (family A GPCR)","TK protein kinase group","Nuclear hormone receptor subfamily 1 group I","Lipid-like ligand receptor (family A GPCR)","ABCG subfamily","Nuclear hormone receptor subfamily 3
 group B member 1","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Cysteine pro
tease C19 family","Nuclear hormone receptor subfamily 3 group B member 2","Neuropeptide receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group F 
member 3","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Serotonin receptor","Cyto
chrome P450 5A1","Adenosine receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 3 group C member 1","Dopamine receptor","Vasopressin and oxytocin receptor","Leukotriene receptor","Neurokinin receptor","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1","Tyros
ine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","P-type ATPases","Carbonic a
nhydrases","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","Acetylcholine turnover","Catalytic receptors","ATP-binding cassette transporter family","2.1.1.43 Histone methy
ltransferases (HMTs)","3B. Estrogen-related receptors","Steroid hormone receptors","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,
GSK3,"CLK families","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases",Adrenoceptors,"1F. Retinoic acid-related orphans",Lipoxygenases,"CYP3 family","SLC6 neurotransmitter transporter family","5-Hydroxytry
ptamine receptors",CYP5,"CYP7 and CYP8 families","Adenosine receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","Receptor kinases","1I. Vitamin D receptor-like receptors","Dopamine re
ceptors","Vasopressin and oxytocin receptors","Leukotriene receptors","Tachykinin receptors","ABCG subfamily",Cyclooxygenase,"3A. Estrogen receptors","C19: Ubiquitin-specific protease","Mitogen-activa
ted protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","TK: Tyrosine kinase","p38 subfamily","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src fa
mily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Cell Cycle",Disease,"Neuronal System","Immune System",Hemostasis,"Cellular responses to external stimuli","Vesicle-mediated transpo
rt","Transport of small molecules","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Intracellular signaling by second messengers",Mitotic,"Infect
ious disease","Diseases of metabolism","Transmission across Chemical Synapses","Innate Immune System","Platelet homeostasis","Cytokine Signaling in Immune system","Metabolism of vitamins and cofactors
","Signaling by GPCR","Metabolism of lipids","Cellular responses to stress","Membrane Trafficking","O2/CO2 exchange in erythrocytes","Biological oxidations","Disorders of transmembrane transporters","
Post-translational protein modification","Abacavir transport and metabolism","Generic Transcription Pathway","Branched-chain amino acid catabolism","PIP3 activates AKT signaling","M Phase","Leishmania
 infection","Diseases of glycosylation","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Platelet calcium homeostasis","Signaling by Interleukins","Meta
bolism of water-soluble vitamins and cofactors","GPCR ligand binding","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia
","trans-Golgi Network Vesicle Budding","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","SLC transporter disorders","Neurotransmitter clearance","Ph
ospholipid metabolism","GPCR downstream signalling","HIV Infection",SUMOylation,"Abacavir transmembrane transport","Fatty acid metabolism","Transcriptional regulation by RUNX1","Transcriptional regula
tion by RUNX2","Nuclear Receptor transcription pathway","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Transcriptional Regula
tion by TP53","Diseases associated with glycosylation precursor biosynthesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Reduction of cytosolic Ca++ 
levels","Interleukin-12 family signaling","Vitamins B6 activation to pyridoxal phosphate","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Uptake and function of anthrax t
oxins","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","Biosynthesis of DHA-deri
ved SPMs","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Transc
riptional Regulation by MECP2","G alpha (i) signalling events","Host Interactions of HIV factors","SUMO E3 ligases SUMOylate target proteins","Defective SLC6A3 causes Parkinsonism-dystonia infantile (
PKDYS)","FOXO-mediated transcription","Arachidonic acid metabolism","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Regulation of RUNX2 expression and activity
",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","R
egulation of TP53 Activity","Defective GALE can cause Epimerase-deficiency galactosemia (EDG)","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Interleukin-12 signa
ling","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","RUNX2 regulates bone development","Biosynthesis of maresins",Eicosanoids,"Syn
thesis of PC","Nucleotide-like (purinergic) receptors","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Opioid Signalling","The role of Nef in HIV-1 replication an
d disease pathogenesis","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase ac
tivation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation",Adrenoceptors,"Biosynthesis of DPAn-3-derived protectins and resolvins","RUNX2 regulates osteoblast diffe
rentiation","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","Muscarinic acetylcholine receptors","G-protein activation","Nef and signal transduction","Serotonin receptors","Dopamine recep
tors","Vasopressin-like receptors","LTC4-CYSLTR mediated IL4 production","Tachykinin receptors bind tachykinins","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAP
K targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ESR1,ESR2,ESRRB,ESRRG}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Palestrol,Stilbetin,diethylstilbestrol,56-53-1,56531,Stilbestrol,Stilboestrol,Distilbene,Agostilben,Estrobene,Estromenin,Stilboestroform,Antigestil,Synestrin,Vagestrol,Fonatol,Diethylstilbesterol,Men
ostilbeen,Oestrogenine,Oestromensyl,Oestromienin,St,T1216,1500244,Prestw-756,Diethylstilbestrol,DIETHYLSTILBESTROL}

> <pdid>
PD002375

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{estrogen,Others}

> <pubchem_cids>
{448537}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    5.0973   -2.5078    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.1607   -3.8779    0.0000 S   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5151    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
M  END
> <name>
CCI_2022

> <id>
30971

> <plate>
HYCPK24638

> <well>
J17

> <supplier_cmpd_name>
Pioglitazone (hydrochloride)

> <ctcr_id>
1468

> <supplier_cmpd_id>
HY-14601

> <smiles>
Cl.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

> <pd_targets>
{FABI,ABCB11,PPARA,CISD2,PPARG,CISD1,MAOB,ALDH1A1,AKR1B1,CYP3A4,ABCC4,MAOA,CA2,RXRA,TRPM3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Unclassified protein",Oxidoreductase,"Primary active transporter","Nuclear receptor","Cytochrome P450",Lyase,"ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","ATP-binding cassette transporter family","Nuclear hormone receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Cytochrome P450","Carbonic anhy
drases","Voltage-gated ion channels","ABCB subfamily","1C. Peroxisome proliferator-activated receptors","CYP3 family","ABCC subfamily","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Platelet activation","signalin
g and aggregation","O2/CO2 exchange in erythrocytes","Ion channel transport","Metabolism of steroids","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Bile acid and bile salt metabol
ism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Amine Oxidase reactions","Ethanol oxidation","Metabolism of steroid hormones","Biosynthesis of DHA
-derived SPMs","Platelet degranulation","TRP channels","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Biogenic amine
s are oxidatively deaminated to aldehydes by MAOA and MAOB","Pregnenolone biosynthesis","Biosynthesis of maresins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis 
of maresin-like SPMs"}

> <broad_targets>
{PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{"pioglitazone hydrochloride",112529-15-4,112529154,"Pioglitazone HCl","Pioglitazone (hydrochloride)",U-72107A,U72107A,MFCD04975446,C19H21ClN2O3S,"112529-15-4 (HCl)","112529154 (HCl)",Glustin,Zactos,N
CGC00095131-01,NCGC0009513101,"Pioditazone hydrochloride","Actos (TN)",DSSTox_,DSSTox,DSSTox-,T0214L,SAM001246600,1504401,"Pioglitazone hydrochloride",CPD000469167,"PIOGLITAZONE HYDROCHLORIDE"}

> <pdid>
PD009788

> <targets>
{Ferroptosis,PPAR}

> <classes>
{antidiabetic,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{60560,23137834,91810984}

$$$$
CCI_2022
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 S   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
    6.4989   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
M  END
> <name>
CCI_2022

> <id>
30972

> <plate>
HYCPK24640

> <well>
N16

> <supplier_cmpd_name>
Tramiprosate

> <ctcr_id>
3226

> <supplier_cmpd_id>
HY-14602

> <smiles>
NCCC[S](O)(=O)=O

> <pd_targets>
{HBB,GMNN,LMNA,TP53,ALDH1A1,MAPK1,TSHR,THPO,PMP22,IMPA1,APP,GABBR1,GABBR2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein","Other nuclear protein","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase
,"Family C G protein-coupled receptor","Ligand-gated ion channel","Protein Kinase","Peptide receptor (family A GPCR)","Small molecule receptor (family C GPCR)","GABA-A receptor","CMGC protein kinase g
roup","Glycohormone receptor","Neurotransmitter receptor (family C GPCR)","CMGC protein kinase MAPK family","GABA-B receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Inositol phosphate turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Inositol monopho
sphatase","GABA<sub>B</sub> receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,Disease,Hemostasis,"Developmental Biology","Neuronal System","Innate Immune System",Mitotic,"Cell Cycle Checkpoints","Biological oxidations","Infectious diseas
e","Platelet activation","signaling and aggregation","Nervous system development","Inositol phosphate metabolism","Transmission across Chemical Synapses","Neutrophil degranulation","Mitotic G1 phase a
nd G1/S transition","M Phase","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Leishmania infection","Platelet Aggregation (Plug Formation)","EGR
2 and SOX10-mediated initiation of Schwann cell myelination","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitter receptors and postsynaptic signal transmission","G1/S Transition","Mitotic
 Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","GABA receptor activation","Acti
vation of the pre-replicative complex","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite 
infection","GABA B receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","TAK1 activates NFkB
 by phosphorylation and activation of IKKs complex","Activation of GABAB receptors","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ N
uclear events mediated by MAP kinases","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{APP}

> <broad_moa>
{"beta amyloid protein neurotoxicity inhibitor"}

> <synonyms>
{Homotaurine,Tramiprosate,"3-Amino-1-propanesulfonic acid","3Amino1propanesulfonic acid",3687-18-1,3687181,"3-aminopropane-1-sulfonic acid","3aminopropane1sulfonic acid","3-aminopropanesulphonic acid"
,"3aminopropanesulphonic acid",Alzhemed,3APS,"1-Propanesulfonic acid, 3-amino-","1Propanesulfonic acid, 3amino",Cerebril,NC-758,NC758,C3H9NO3S,3-Aminopropanesulf,3Aminopropanesulf,T0883,1501125,"3-AMI
NOPROPANESULPHONIC ACID"}

> <pdid>
PD001887

> <targets>
{Amyloid-²}

> <classes>
{antibacterial,GABA agonist,Neuronal Signaling}

> <pubchem_cids>
{1646,6991996}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 I   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
30973

> <plate>
HYCPK24641

> <well>
B13

> <supplier_cmpd_name>
Clioquinol

> <ctcr_id>
3434

> <supplier_cmpd_id>
HY-14603

> <smiles>
Oc1c(I)cc(Cl)c2cccnc12

> <pd_targets>
{CYP1A2,LMNA,HIF1A,RORC,ALOX15,COMT,HDAC8,HDAC7,MAPT,KMT2A,MEN1,HPGD,TP53,OPRK1,BOTA,HDAC2,HDAC5,CA15,KDM4E,HTT,HSP90AA1,APE1,HDAC9,ALDH1A1,CYP3A4,APP,TGR,FFP,ALOX12,MAPK1,HDAC4,ALOX5,ALOX15B,ALD,SKA,
NR1I2,STAT6,MAPK14,ACE,AMPC,HSD17B10,MAPK3,ERBB2,PAX8,ADORA3,EGFR,LCK,FYN}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450",Protease,"Nuclear receptor",Oxidore
ductase,Transferase,Eraser,Reader,"Family A G protein-coupled receptor",Lyase,Kinase,"Cytochrome P450 family 1","Cysteine protease","Nuclear hormone receptor subfamily 1","Histone deacetylase",Bromodo
main,"Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1A","Cysteine protease CA clan","Nuclear hormone rec
eptor subfamily 1 group F","HDAC class I","HDAC class IIa","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Metallo protease MH clan","Cytochrome P450 
family 3A","CMGC protein kinase group","Cytochrome P450 1A1","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Opioid receptor","Metallo protease M27 family","Met
allo protease M18 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group 
I member 2",Hydrolase,"Small molecule receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Metallo protease M2 family","Tyrosine protein kinase EGFR family",
"Adenosine receptor","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Catecholamine turnover","Chromatin modifying enzymes","G protein-coupled receptors","Hea
t shock proteins","Kinases (EC 2.7.x.x)","CYP1 family","1F. Retinoic acid-related orphans",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","Prostaglandin synthases","Opioid receptors","1.14.11.- 
Histone demethylases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","1I. Vitamin D receptor-like receptors","Transcrip
tion factors","Peptidases and proteinases","Catalytic receptors","STAT transcription factors","MA: Metallo (M) Peptidases","Receptor kinases","Adenosine receptors","M2: Angiotensin-converting  (ACE an
d ACE2)","TK: Tyrosine kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System",Disease,"Immune System","Biological oxidations",Mitotic,"Cellular responses to str
ess","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Cell Cycle Che
ckpoints","Infectious disease","Innate Immune System","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Generic Transcription Pathway","Biosynthesis of specialized p
roresolving mediators (SPMs)","Neurotransmitter clearance","Signaling by NOTCH1 in Cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and a
ctions of bacterial toxins","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Dopamine clearance from the synaptic cleft","Signaling by NOTCH1 HD+PEST Domain Mutants 
in Cancer","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Neurotoxicity of 
clostridium toxins","Transcriptional Regulation by TP53","G2/M Transition","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2",Xenobiotics,"Mitotic Anaphase
","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Enzymatic degradation of dopamine by COMT","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Post NMDA re
ceptor activation events","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MECP2 regulates neuronal receptors and channels","Toxicity of botulinum toxin type A (botA)","Reg
ulation of TP53 Activity","Regulation of MECP2 expression and activity","Centrosome maturation","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","RUNX2 regulates bone developmen
t","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Separation of Sister Chromatids","Ac
tivation of AMPK downstream of NMDARs","Stabilization of p53","Regulation of TP53 Activity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome",
"Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","RUNX2 regulates chondrocy
te maturation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP 
kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification","Fatty acid metabolism",SUMOylation,"Arachidonic acid metabolism","SUMO E3 ligases
 SUMOylate target proteins","Synthesis of 15-eicosatetraenoic acid derivatives","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Developmental Biology","S
ignal Transduction","Peptide hormone metabolism","Metabolism of amino acids and derivatives","Nervous system development","Signaling by GPCR","Cytosolic sensors of pathogen-associated DNA","Metabolism
 of Angiotensinogen to Angiotensins","Branched-chain amino acid catabolism","Axon guidance","GPCR ligand binding","GPCR downstream signalling","HIV Infection","STING mediated induction of host immune 
responses","Semaphorin interactions","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Host Interactions of HIV factors","STAT6-mediated induction of chemokines","Sema4D in semap
horin signaling","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D induced cell migrat
ion and growth-cone collapse","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signa
l transduction","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{antiseptic}

> <synonyms>
{130-26-7,130267,5-Chloro-7-iodoquinolin-8-ol,5Chloro7iodoquinolin8ol,Iodochlorhydroxyquin,Chinoform,5-Chloro-8-hydroxy-7-iodoquinoline,5Chloro8hydroxy7iodoquinoline,Chloroiodoquin,Chloroiodoquine,Vio
form,Iodochloroxyquinoline,Cliquinol,5-Chloro-7-iodo-8-quinolinol,5Chloro7iodo8quinolinol,Iodochlorohydroxyquinoline,Ch,T0500,T0876,T0701,T0513,1505114,Prestw-886,Capitrol,Clioquinol,Broxyquinoline,Io
doquinol,CLIOQUINOL}

> <pdid>
PD000622

> <targets>
{Antibiotic,Autophagy,Fungal,Mitophagy}

> <classes>
{antiseptic,antiamebic,Anti-infection,Autophagy}

> <pubchem_cids>
{2788}

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <name>
CCI_2022

> <id>
30974

> <plate>
HYCPK24641

> <well>
G17

> <supplier_cmpd_name>
L-Glutamic acid

> <ctcr_id>
16117

> <supplier_cmpd_id>
HY-14608

> <smiles>
N[C@@H](CCC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14608,"L-Glutamic acid","L-Glutamic acid"}

> <pdid>
PD007903

> <targets>
{Apoptosis,Endogenous Metabolite,Ferroptosis,iGluR}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -1.2827   -8.2489    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
30975

> <plate>
HYCPK24643

> <well>
B15

> <supplier_cmpd_name>
Apilimod

> <ctcr_id>
12725

> <supplier_cmpd_id>
HY-14644

> <smiles>
c1(nc(cc(n1)N/N=C/c1cccc(c1)C)N1CCOCC1)OCCc1ncccc1

> <pd_targets>
{PIKFYVE,FES,FER,FRK,TYK2,IRAK4,SYK,CAMK1D}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Fer family","Tyrosine protein kinase Src family","
Tyrosine protein kinase JakA family","TKL protein kinase IRAK family","Tyrosine protein kinase Syk family","CAMK protein kinase CAMK1 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","1-phosphatidylinositol-3-phosphate 5-
kinase family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","CAMK1 family","Non-receptor tyrosine kinases (nRTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","Fer family","Src famil
y","Janus kinase (JakA) family","Syk family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction","Immune System",Disease,"Metabolism of lipids","Nervous system development","Signaling by Receptor Tyrosine Kinases","Intracellular signaling 
by second messengers","Cytokine Signaling in Immune system","Innate Immune System","Infectious disease","Phospholipid metabolism","Axon guidance","Signaling by SCF-KIT","PIP3 activates AKT signaling",
"Interferon Signaling","Toll-like Receptor Cascades","Leishmania infection","PI Metabolism","Semaphorin interactions","PTEN Regulation","Interferon alpha/beta signaling","Toll Like Receptor 2 (TLR2) C
ascade","Leishmania parasite growth and survival","Synthesis of PIPs at the early endosome membrane","CRMPs in Sema3A signaling","Regulation of PTEN stability and activity","Regulation of IFNA signali
ng","Toll Like Receptor TLR6:TLR2 Cascade","Anti-inflammatory response favouring Leishmania parasite infection","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","FCGR3A-mediated IL10 synthesis"
}

> <broad_targets>
{IL12A}

> <broad_moa>
{"interleukin synthesis inhibitor"}

> <synonyms>
{Apilimod,"Apilimod free base",541550-19-0,541550190,STA-5326,STA5326,"541550-19-0 (free base)","541550190 (free base)","STA 5326",LAM002A,MLS006010315,GTPL9859,AOB5010,"LAM-002A (apilimod dimesylate)
","LAM002A (apilimod dimesylate)",BCP27874,ZINC11726230,SMR004128844,Q27279086,T2018}

> <pdid>
PD016725

> <targets>
{IL-12,IL-23,Interleukin Related,PIKfyve}

> <classes>
{Immunology/Inflammation,PI3K/Akt/mTOR}

> <pubchem_cids>
{66682520}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.2963    2.2453    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  5  4  1  6
  5  3  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
30976

> <plate>
HYCPK24643

> <well>
M16

> <supplier_cmpd_name>
(+)-DHMEQ

> <ctcr_id>
15589

> <supplier_cmpd_id>
HY-14645A

> <smiles>
O[C@H]1[C@H]2O[C@H]2C(=O)C=C1NC(=O)c3ccccc3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(1R,2R,6R)-Dehydroxymethylepoxyquinomicin","(1R,2R,6R)-DHMEQ",HY-14645A,(+)-DHMEQ,(+)-DHMEQ}

> <pdid>
PD101608

> <targets>
{Keap1-Nrf2}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
30977

> <plate>
HYCPK24637

> <well>
J6

> <supplier_cmpd_name>
Dexamethasone

> <ctcr_id>
7054

> <supplier_cmpd_id>
HY-14648

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dexamethasone,50-02-2,50022,Decadron,Maxidex,Dexamethazone,Dexasone,Hexadrol,Oradexon,"Prednisolone F",Cortisumman,Decaspray,Desametasone,Hexadecadrol,Millicorten,Auxiron,Calonat,Dexacort,Dexason,Azi
um,Fluormethylprednisolone,Aeroseb-Dex,AerosebDex,Deltafluor,T1076,T1652,11015,S1322,SAM002548948,"Dexamethasone (DHAP)",Betamethasone,CPD001227192}

> <pdid>
PD002388

> <targets>
{"IL Receptor"}

> <classes>
{}

> <pubchem_cids>
{5743}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   13.0028    2.9797    0.0000 O   0  0
   14.2982    0.7279    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
CCI_2022

> <id>
30978

> <plate>
HYCPK24644

> <well>
J4

> <supplier_cmpd_name>
Retinoic acid

> <ctcr_id>
4916

> <supplier_cmpd_id>
HY-14649

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{"Retinoic acid",tretinoin,302-79-4,302794,"Vitamin A acid","all-trans-Retinoic acid","alltransRetinoic acid","trans-Retinoic acid","transRetinoic acid",ATRA,Airol,Retin-A,RetinA,Vesanoid,Renova,"All-
trans Retinoic Acid","Alltrans Retinoic Acid","all-trans-Vitamin A acid","alltransVitamin A acid",Dermairol,Aknoten,Aberel,Eudyna,Aknefug,"Cordes vas",Epi-a,Epia,122758,R2625,SAM002264647,1502016,Pres
tw-257,"NSC 122758",Tretinoin,CPD000058245,TRETINON}

> <pdid>
PD001430

> <targets>
{Autophagy,Endogenous Metabolite,PPAR,RAR/RXR}

> <classes>
{Retinoid,keratolytic,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{444795}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
CCI_2022

> <id>
30979

> <plate>
HYCPK24637

> <well>
J8

> <supplier_cmpd_name>
Aspirin

> <ctcr_id>
6711

> <supplier_cmpd_id>
HY-14654

> <smiles>
CC(=O)Oc1ccccc1C(O)=O

> <pd_targets>
{GGT1,PTGS2,PTGS1,TSHR,HPGD,HSD17B10,CDC42,RAB7A,ASIC3,NAPRT,KDM4E,LEF,CHRM1,RAB2A,BLM,ALDH1A1,RAC1,ITGA2B,ITGB3,AKR1C1,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,EDNRA,TP53,HSPA5,RPS6KA3,NFKBIA
,TNFAIP6,CASP1,CASP3,CCND1,MYC,PCNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator","Transcription factor","Unclassified protein","Other cytosolic protein","Other nuclear protein",Oxidoreductase,"Family A G protein-coup
led receptor",Hydrolase,"Ligand-gated ion channel",Ligase,Eraser,Protease,Kinase,"Peptide receptor (family A GPCR)","Acid-sensing ion channel","Lysine demethylase","Metallo protease","Small molecule r
eceptor (family A GPCR)","Protein Kinase","Cysteine protease","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAE clan","Monoamine receptor","CAMK protein kinase group","Short pe
ptide receptor (family A GPCR)","AGC protein kinase group","Cysteine protease CD clan","Metallo protease M34 family","Acetylcholine receptor","CAMK protein kinase CAMK1 family","Endothelin receptor","
AGC protein kinase RSK family","Cysteine protease C14 family","CAMK protein kinase AMPK subfamily","AGC protein kinase RSK subfamily","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","G protein-coupled receptors","Ligand-gated ion channels","Chromatin modifying enzymes","Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases
 and proteinases",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","Acid-sensing (proton-gated) ion channels (ASICs)","1.14.11.- Histone demethylases","Acetylcholine receptors
 (muscarinic)",Integrins,"Endothelin receptors","AGC: Containing PKA",PKG,"PKC families","CD: Cysteine (C) Peptidases","RSK family","C14: Caspase","RSK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Transport of small molecules","Signal Transduction","Cell Cycle","DNA Repair","Developmental Biology","Cellular responses to external stimuli","Immune System","Gene expression (Tr
anscription)","Programmed Cell Death","Infectious disease","Metabolism of lipids","Metabolism of amino acids and derivatives","Ion channel transport","Metabolism of vitamins and cofactors","Signaling 
by GPCR",Mitotic,"DNA Double-Strand Break Repair","Biological oxidations","Nervous system development","Cell Cycle Checkpoints","Cellular responses to stress","Innate Immune System","RNA Polymerase II
 Transcription",Apoptosis,"Chromosome Maintenance","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Branched-chain amino acid catabolism","In
fection with Mycobacterium tuberculosis","Stimuli-sensing channels","Metabolism of water-soluble vitamins and cofactors","Uptake and actions of bacterial toxins","GPCR ligand binding","M Phase","Homol
ogy Directed Repair","Phase I - Functionalization of compounds","Axon guidance","Metabolism of steroids","G1/S DNA Damage Checkpoints","Cellular response to heat stress","Toll-like Receptor Cascades",
"Neutrophil degranulation","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","Mitotic G1 phase and G1/S transition","Telomere Maintenance","Leishmania parasite growth and survival","Bi
osynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Parasite infection","Response of Mtb to phagocytosis","Nicotinate metabolism","Uptake and function of 
anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Semaphorin interactions","B
ile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Regulation of HSF1-mediated heat shock response","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP5
3","Apoptotic factor-mediated response","G1 Phase","G0 and Early G1","Extension of Telomeres","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Synthe
sis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of D-series resolvins","Leishmania phagocytosis","Suppression of phagosomal maturation","Nicotinamide salvaging","Amine ligand-binding r
eceptors","Golgi Cisternae Pericentriolar Stack Reorganization","HDR through Homologous Recombination (HRR)","Sema4D in semaphorin signaling","Synthesis of bile acids and bile salts","Peptide ligand-b
inding receptors","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","TP53 Regulates Transcription of Cell Death Genes","Cytochrome c-mediated apoptotic response","Cyc
lin D associated events in G1","Transcription of E2F targets under negative control by DREAM complex","Telomere C-strand (Lagging Strand) Synthesis","LTC4-CYSLTR mediated IL4 production","ADORA2B medi
ated anti-inflammatory cytokines production","FCGR3A-mediated phagocytosis","Prevention of phagosomal-lysosomal fusion","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange
","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Stabilization of p53","MAP kinase activation","TAK1 activates NFkB b
y phosphorylation and activation of IKKs complex","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apoptosome-mediated cleavage","Processive synthesis 
on the C-strand of the telomere","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinas
es","Removal of the Flap Intermediate from the C-strand","CREB phosphorylation"}

> <broad_targets>
{AKR1C1,ASIC3,EDNRA,HSPA5,IKBKB,NFKB1,NFKB2,NFKBIA,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,PTGS1,PTGS2,RPS6KA3,TP53}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Aspergum,Aspirdrops,Benaspir,Micristin,aspirin,"ACETYLSALICYLIC ACID",50-78-2,50782,"2-Acetoxybenzoic acid","2Acetoxybenzoic acid","2-(Acetyloxy)benzoic acid","2(Acetyloxy)benzoic acid","O-Acetylsali
cylic acid","OAcetylsalicylic acid","o-Acetoxybenzoic acid","oAcetoxybenzoic acid",Acylpyrin,Easprin,Ecotrin,Acenterine,Acetophen,Polopiryna,A,T0005,1500130,Prestw-1207,Aspirin,ASPIRIN,"Acetylsalicyli
c acid"}

> <pdid>
PD002467

> <targets>
{Autophagy,COX,Mitophagy,Virus Protease}

> <classes>
{analgesic,antiinflammatory,antipyretic,Anti-infection,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{2244}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3071    9.7511    0.0000 S   0  0
   -0.0079   10.5008    0.0000 O   0  0
   -1.3065   11.2511    0.0000 O   0  0
   -2.6064   10.5023    0.0000 N   0  0
   -2.6065   12.0032    0.0000 C   0  0
   -3.9040   12.7559    0.0000 C   0  0
   -3.9010   14.2558    0.0000 C   0  0
   -2.6004   15.0032    0.0000 C   0  0
   -1.3029   14.2506    0.0000 C   0  0
   -1.3059   12.7506    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
30980

> <plate>
HYCPK24643

> <well>
O16

> <supplier_cmpd_name>
Sulfasalazine

> <ctcr_id>
6347

> <supplier_cmpd_id>
HY-14655

> <smiles>
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3

> <pd_targets>
{CASP1,CA1,CA2,LMNA,AKR1B1,MAPK1,AR,HPGD,ALDH1A1,HIF1A,TSHR,MAPT,SLC7A11,MMP1,KMT2A,MEN1,SLC46A1,TNF,SLCO1B3,ABCC3,SLCO2B1,SLCO1B1,TBXAS1,ABCC4,SLC10A1,PTGS1,PTGS2,ALOX5,PPARG,CHUK,IKBKB,ACAT1,PLA2G1B
}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Membrane receptor","Other cytosolic protein",Transporter,"Epigenetic regulator","Secreted protein",Protease,Lyase,Oxidoreductase,Kinase,"Nuclear
 receptor","Family A G protein-coupled receptor","Electrochemical transporter",Reader,"Primary active transporter","Cytochrome P450",Transferase,Hydrolase,"Cysteine protease","Protein Kinase","Nuclear
 hormone receptor subfamily 3","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Metallo protease",Bromodomain,"ATP-binding cassette","Cytochrome P450 family 5","Nuclear hormone
 receptor subfamily 1","Cysteine protease CD clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group C","Glycohormone receptor","SLC03 and SLC07 families of heteromeric amino aci
d transporters (HATs)","Metallo protease MAM clan","SLC46 family of folate transporters","SLC21/SLCO family of organic anion transporting polypeptides","ABCC subfamily","Cytochrome P450 family 5A","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptor subfamily 1 group C","Other protein kinase group","Cysteine protease C14 family","CMGC protein kinase MAPK family","Nuclear ho
rmone receptor subfamily 3 group C member 4","SLC07 Cationic amino acid transporter/glycoprotein-associated family","Metallo protease M10A subfamily","Cytochrome P450 5A1","Nuclear hormone receptor su
bfamily 1 group C member 3","Other protein kinase IKK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","Carbonic anhydrases","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled
 receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Cytochrome P450","Catalytic receptors","Lanosterol biosynthesis pathway","Glycerophospholipid turnover","CD:
 Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Steroid hormone receptors","Prostaglandin synthases","Glycoprotein hormone receptors","SLC3 and SLC7 families of heteromeric 
amino acid transporters (HATs)","MA: Metallo (M) Peptidases","SLC46 family of folate transporters","SLCO family of organic anion transporting polypeptides","ABCC subfamily",CYP5,"CYP7 and CYP8 familie
s","SLC10 family of sodium-bile acid co-transporters",Lipoxygenases,Cyclooxygenase,"1C. Peroxisome proliferator-activated receptors","Receptor kinases","Phospholipase A<sub>2</sub>","C14: Caspase","Mi
togen-activated protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","SLC7 family","M10: Matrix metallopeptidase","Other protein kinases","ERK subfamily","IKK family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Transport of small molecules","Cell Cycle",Metabolism,"Cellular responses to external stimuli",Disease,"Neuronal System",Hemostasis,"RNA Polymerase 
II Transcription","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes",Mitotic,"Metabolism of lipids","Innate Immune System","Biological oxidations","Cellular responses to stress","
Infectious disease","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Metabolism of vitamins and cofactors","Platelet activation","signaling and aggregation","Generic Tra
nscription Pathway","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Metabolism of steroids","Toll-like Receptor Cascades","Biosynthesis of specialized p
roresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Transp
ort of inorganic cations/anions and amino acids/oligopeptides","Metabolism of water-soluble vitamins and cofactors","Transport of vitamins",nucleosides,"and related molecules","Response to elevated pl
atelet cytosolic Ca2+","Fatty acid metabolism","Ketone body metabolism","Phospholipid metabolism","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Mitotic Metaphase and Anaphase
","Metabolism of steroid hormones","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Amino acid transport across the plasma membrane","Interleukin
-4 and Interleukin-13 signaling","Metabolism of folate and pterines","Interleukin-10 signaling","Bile acid and bile salt metabolism","Transport of organic anions","Cytochrome P450 - arranged by substr
ate type","Platelet degranulation","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Transcriptional Regulation by MECP2","Toll Like Receptor 4 (TLR4) Cascade","Synthesis of Ketone Bod
ies","Glycerophospholipid biosynthesis","TP53 Regulates Transcription of Cell Death Genes","Interleukin-12 signaling","Mitotic Anaphase","Pregnenolone biosynthesis","MyD88 cascade initiated on plasma 
membrane","RUNX2 regulates bone development","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Recycling
 of bile acids and salts",Eicosanoids,"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MECP2 regulates transcription factors","MyD88-independent TLR4 cascade","A
cyl chain remodelling of PC","TP53 Regulates Transcription of Caspase Activators and Caspases","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (N
E) Reassembly","MAP kinase activation","RUNX2 regulates osteoblast differentiation","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of
 DPAn-3-derived 13-series resolvins","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","IKK complex recrui
tment mediated by RIP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ACAT1,ALOX5,CHUK,IKBKB,PLA2G1B,PPARG,PTGS1,PTGS2,SLC46A1,SLC7A11,TBXAS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{sulfasalazine,599-79-1,599791,Azulfidine,Salicylazosulfapyridine,Salazosulfapyridine,Sulphasalazine,Salazopyrin,Asulfidine,Salazopyridin,Accucol,Azopyrin,Sulcolon,Colo-Pleon,ColoPleon,Salazopiridazin
,Azopyrine,Benzosulfa,Reupirin,Salisulf,Salazosulfapyridin,SAM001246530,CPD000059146}

> <pdid>
PD001744

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5339}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.8897   -3.2954    0.0000 O   0  0
    4.6946   -5.8864    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19  2  1  0
M  END
> <name>
CCI_2022

> <id>
30981

> <plate>
HYCPK24646

> <well>
D4

> <supplier_cmpd_name>
Thalidomide

> <ctcr_id>
857

> <supplier_cmpd_id>
HY-14658

> <smiles>
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1

> <pd_targets>
{CRBN,PTGS1,PTGS2,ALDH1A1,CUL4A,DDB1,RBX1,TNF,NFKB1,FGFR2,ORM1,ORM2,TSHR,TDP1,CYP1A2,AMPC}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Secreted protein","Other cytosolic protein","Membrane receptor",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Protein Kinase"
,"Peptide receptor (family A GPCR)","Cytochrome P450 family 1","TK protein kinase group","Glycohormone receptor","Cytochrome P450 family 1A","Tyrosine protein kinase FGFR family","Cytochrome P450 1A1"
}

> <pathway_chembl>
{Enzymes,Receptors,"E3 ubiquitin ligase components","Eicosanoid turnover","Catalytic receptors","G protein-coupled receptors","Cytochrome P450",Cyclooxygenase,"Receptor kinases","Glycoprotein hormone 
receptors","CYP1 family","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","DNA Repair","Infectious disease","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Diseases of signal transduction by growth fa
ctor receptors and second messengers","DNA Double-Strand Break Repair","SARS-CoV Infections","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionaliz
ation of compounds","Signaling by Interleukins","Signaling by FGFR in disease","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Potential therapeutics for SARS","Arachidonic acid metabolism"
,"Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Interleukin-10 signaling","Interleukin-1 family signaling","Signaling by FGFR2 in disease","Leishmania parasite growth and survival","Cytochrom
e P450 - arranged by substrate type","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","FGFR2 mutant receptor activation","Anti-inflammat
ory response favouring Leishmania parasite infection",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activated point mutants of FGFR2","ADORA2B mediated anti-inflammatory cytokines producti
on","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor production inhibitor"}

> <synonyms>
{thalidomide,50-35-1,50351,Thalomid,"2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione","2(2,6dioxopiperidin3yl)isoindoline1,3dione",Sedoval,(+/-)-THALIDOMIDE,(+/)THALIDOMIDE,Corronarobetin,Psycholiqui
d,Psychotablets,Theophilcholine,Algosediv,Asmadion,Bonbrain,Calmorex,Contergan,Distaval,Ectiluran,Enterosediv,T0213,66847,S1193,SAM002564245,1503607,Prestw-192,"NSC 66847",Thalidomide,CPD000058524,THA
LIDOMIDE}

> <pdid>
PD000977

> <targets>
{Apoptosis,Autophagy,Ligand for E3 Ligase}

> <classes>
{hypnotic,immunomodulatory agent,Apoptosis,Autophagy,PROTAC}

> <pubchem_cids>
{5426}

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -7.8061   -5.9891    0.0000 O   0  0
   -7.8091   -7.4899    0.0000 C   0  0
   -9.1082   -8.2400    0.0000 C   0  0
   -9.1082   -9.7400    0.0000 C   0  0
   -7.8091  -10.4900    0.0000 C   0  0
   -7.8091  -11.9900    0.0000 C   0  0
   -6.5101   -9.7400    0.0000 N   0  0
   -6.5101   -8.2400    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -7.7966   -2.9860    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 22 31  1  0
 31 32  1  0
 31 33  2  0
 33 19  1  0
 17 34  1  0
 34 13  1  0
 34 35  2  0
 35 10  1  0
M  END
> <name>
CCI_2022

> <id>
30982

> <plate>
HYCPK24645

> <well>
K18

> <supplier_cmpd_name>
CP-724714

> <ctcr_id>
7098

> <supplier_cmpd_id>
HY-14674

> <smiles>
COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1

> <pd_targets>
{ERBB2,EGFR,MKNK2,CDK8,TUBA1A,CDK19}

> <pathway_gtopdb>
{Enzyme,"Structural protein",Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase EGFR family","CAMK protein kinase MAPKAP
K family","CMGC protein kinase CDK family","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK
3,"CLK families","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) family","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kinases (RTKs)","MKN subfamily","CDK8 subfamily","Type
 I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Cell Cycle",Metabolism,"Nervous system development","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second m
essengers",Mitotic,"Metabolism of lipids","Axon guidance","GPCR downstream signalling","Signaling by NOTCH1 in Cancer","Mitotic G2-G2/M phases","Regulation of lipid metabolism by PPARalpha","Semaphori
n interactions","G alpha (q) signalling events","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","G2/M Transition","PPARA activates gene expression","Sema4D in semaphorin signaling","Gastrin-CRE
B signalling pathway via PKC and MAPK","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Centrosome maturation","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation 
by Gastrin","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{ERBB2}

> <broad_moa>
{"EGFR inhibitor","protein tyrosine kinase inhibitor"}

> <synonyms>
{CP-724714,CP724714,383432-38-0,383432380,"CP 724714","CP-724,714","CP724,714",UNII-I05QZ0S4V3,UNIII05QZ0S4V3,CHEMBL483321,I05QZ0S4V3,845680-17-3,845680173,C27H27N5O3,SCHEMBL95109,cc-593,cc593,MLS0060
11185,GTPL7883,SCHEMBL4617807,BDBM31340,CHEBI:91331,cid_9874913,cid9874913,cid-9874913,"cid 9874913",SYN1033,CHEBI:167658,BCPP000275,BCP0184,T4014,S1167}

> <pdid>
PD003239

> <targets>
{HER2,EGFR}

> <classes>
{}

> <pubchem_cids>
{9874913}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 I   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1932   -3.0130    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 S   0  0
    1.3015   -2.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2506    0.0000 C   0  0
    2.6081   -5.9988    0.0000 C   0  0
    2.6116   -7.4996    0.0000 C   0  0
    1.3141   -8.2523    0.0000 O   0  0
    3.9127   -8.2477    0.0000 C   0  0
    3.9162   -9.7477    0.0000 O   0  0
   -0.0778   -5.1866    0.0000 C   0  0
    0.6747   -6.4843    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  9 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 24  1  0
M  END
> <name>
CCI_2022

> <id>
30983

> <plate>
HYCPK24644

> <well>
F17

> <supplier_cmpd_name>
Refametinib

> <ctcr_id>
1882

> <supplier_cmpd_id>
HY-14691

> <smiles>
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C3(CC(O)CO)CC3

> <pd_targets>
{MAP2K2,MAP2K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP2K1,MAP2K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Refametinib,923032-37-5,923032375,RDEA119,"RDEA 119","BAY 869766",UNII-JPX07AFM0N,UNIIJPX07AFM0N,JPX07AFM0N,BAY-869766,BAY869766,"BAY 8697661","Refametinib (RDEA119, Bay 86-9766)","Refametinib (RDEA1
19, Bay 869766)","BAY 86-9766","Refametinib (INN)",RDEA-119,3e8n,"Refametinib; RDEA119","Refametinib (RDEA119)",SCHEMBL,T6636}

> <pdid>
PD011148

> <targets>
{MEK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{44182295}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.2096    5.9863    0.0000 N   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -7.8153    7.4732    0.0000 O   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26  8  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <name>
CCI_2022

> <id>
30984

> <plate>
HYCPK24642

> <well>
C12

> <supplier_cmpd_name>
Reversine

> <ctcr_id>
11426

> <supplier_cmpd_id>
HY-14711

> <smiles>
C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1[nH]cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKB,INCENP,MAP2K1}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Reversine,656820-32-5,656820325,2-(4-Morpholinoanilino)-6-cyclohexylaminopurine,2(4Morpholinoanilino)6cyclohexylaminopurine,UNII-Z499CLJ023,UNIIZ499CLJ023,CHEMBL188343,"N6-cyclohexyl-N2-(4-morpholino
phenyl)-7H-purine-2,6-diamine","N6cyclohexylN2(4morpholinophenyl)7Hpurine2,6diamine",CHEBI:70723,Z499CLJ023,MFCD07784513,N~6~-Cyclohexyl-N~2~-(4-Morpholin-4-Ylphenyl)-9,N~6~CyclohexylN~2~(4Morpholin4Y
lphenyl)9,T1825}

> <pdid>

> <targets>
{A3,"Aurora A","Aurora B","Aurora C"}

> <classes>
{"Cell Cycle/Checkpoint","GPCR/G Protein",Chromatin/Epigenetic}

> <pubchem_cids>
{210332}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    6.3990    2.2507    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0  2  0  0  0
   -5.3308    2.9858    0.0000 C   0  0
   -6.7969    3.3028    0.0000 N   0  0
   -7.5514    2.0064    0.0000 C   0  0
   -6.5516    0.8882    0.0000 C   0  0  1  0  0  0
   -6.8569   -0.5786    0.0000 C   0  0
   -5.7376   -1.5772    0.0000 C   0  0
   -7.1619   -2.0472    0.0000 C   0  0
   -8.2812   -1.0490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -3.9019    8.2467    0.0000 F   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
    1.2990    5.2550    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  6
 17 18  1  0
 17 19  1  0
 17 20  1  0
 10 21  2  0
 21  6  1  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 23 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
30985

> <plate>
HYCPK24638

> <well>
J21

> <supplier_cmpd_name>
CCT241533 (hydrochloride)

> <ctcr_id>
14867

> <supplier_cmpd_id>
HY-14715B

> <smiles>
Cl.COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14715B,"CCT241533 (hydrochloride)","CCT241533 (hydrochloride)"}

> <pdid>
PD015659

> <targets>
{Checkpoint Kinase (Chk)}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    6.3933    2.5842    0.0000 Cl  0  0
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8138    3.8602    0.0000 C   0  0
   -3.3512    5.2871    0.0000 C   0  0
   -1.8512    5.2880    0.0000 C   0  0
   -0.9688    6.4989    0.0000 C   0  0
    0.5237    6.3408    0.0000 C   0  0
    1.4076    7.5537    0.0000 C   0  0
    0.7990    8.9247    0.0000 O   0  0
    2.9000    7.3956    0.0000 N   0  0
    3.7835    8.6079    0.0000 O   0  0
   -1.3868    3.8617    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 18 25  2  0
 25 15  1  0
M  END
> <name>
CCI_2022

> <id>
30986

> <plate>
HYCPK24642

> <well>
C10

> <supplier_cmpd_name>
Resminostat (hydrochloride)

> <ctcr_id>
16141

> <supplier_cmpd_id>
HY-14718A

> <smiles>
Cl.CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(\C=C\C(=O)NO)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RAS2410 hydrochloride","4SC-201 hydrochloride",HY-14718A,"Resminostat (hydrochloride)","Resminostat (hydrochloride)"}

> <pdid>
PD010883

> <targets>
{HDAC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 Br  0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8090    2.9872    0.0000 O   0  0
   -9.1125    3.7312    0.0000 C   0  0
   -9.1208    5.2320    0.0000 C   0  0  2  0  0  0
  -10.4224    5.9775    0.0000 C   0  0
  -10.4277    7.4775    0.0000 N   0  0
   -9.1313    8.2321    0.0000 C   0  0
   -7.8297    7.4866    0.0000 C   0  0
   -7.8244    5.9866    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
M  END
> <name>
CCI_2022

> <id>
30987

> <plate>
HYCPK24638

> <well>
L5

> <supplier_cmpd_name>
Rabusertib

> <ctcr_id>
7524

> <supplier_cmpd_id>
HY-14720

> <smiles>
Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]3CNCCO3)cn1

> <pd_targets>
{CHEK1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CAMK protein kinase group","Voltage-gated potassium channel","CAMK protein kinase CAMK1 family","CAMK pr
otein kinase CHK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","CAMK-like (CAMKL) family","Voltage-gated potassiu
m channels","CHK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","Muscle contraction","DNA Double-Strand Break Repair","Cardiac conduction","Homology Directed Repair","Phase 3 - rapid repolarisation","HDR through Homologous Recombination (HRR) or Sing
le Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHEK1}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{Rabusertib,LY2603618,911222-45-2,911222452,"LY 2603618",LY-2603618,IC-83,IC83,UNII-3S9L1NU6U7,UNII3S9L1NU6U7,"ly2603618  IC-83","ly2603618  IC83","Rabusertib (LY2603618)",3S9L1NU6U7,"Rabusertib (USAN
:INN)",LY2603618(IC-83),LY2603618(IC83),"LY2603618 (IC-83)","LY2603618 (IC83)","Rabusertib (USAN/INN)",cc-579,cc579,MLS006011026,SCHEMB,S2626}

> <pdid>
PD010913

> <targets>
{Chk}

> <classes>
{}

> <pubchem_cids>
{11955855}

$$$$
CCI_2022
  SciTegic11012413012D

 41 43  0  0  1  0            999 V2000
    9.0525   -6.6831    0.0000 Cl  0  0
    0.0723  -14.8656    0.0000 C   0  0
    1.0718  -13.7472    0.0000 N   0  0
    2.5401  -14.0541    0.0000 C   0  0
    0.6037  -12.3212    0.0000 N   0  0
   -0.8646  -12.0143    0.0000 C   0  0
    1.6038  -11.2022    0.0000 C   0  0
    3.0720  -11.5091    0.0000 O   0  0
    1.1765   -9.7848    0.0000 C   0  0  1  0  0  0
    2.1363   -8.6572    0.0000 C   0  0
    3.6056   -8.9634    0.0000 C   0  0
    4.5891   -7.8291    0.0000 C   0  0
    6.0620   -8.1130    0.0000 C   0  0
    6.5525   -9.5306    0.0000 C   0  0
    5.5702  -10.6642    0.0000 C   0  0
    4.0973  -10.3802    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
   -1.7600   -9.1707    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 N   0  0
    0.7083   -8.3597    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2229   -5.5102    0.0000 O   0  0
   -2.6938   -6.3147    0.0000 C   0  0  1  0  0  0
   -3.6981   -7.4300    0.0000 C   0  0
   -5.1638   -7.1194    0.0000 C   0  0
   -5.7722   -5.7483    0.0000 C   0  0
   -7.2641   -5.9032    0.0000 N   0  0
   -7.5774   -7.3693    0.0000 C   0  0
   -8.8774   -8.1176    0.0000 C   0  0
   -8.8793   -9.6176    0.0000 C   0  0
   -7.5812  -10.3693    0.0000 C   0  0
   -6.2812   -9.6209    0.0000 C   0  0
   -6.2793   -8.1209    0.0000 C   0  0
   -3.1551   -4.8865    0.0000 N   0  0
   -2.1496   -3.7723    0.0000 C   0  0
   -0.6828   -4.0863    0.0000 O   0  0
   -2.6108   -2.3441    0.0000 C   0  0
   -4.0776   -2.0301    0.0000 C   0  0
   -3.0725   -0.9169    0.0000 C   0  0
   -1.6058   -1.2305    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 26  1  0
 34 29  1  0
 24 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
CCI_2022

> <id>
30988

> <plate>
HYCPK24640

> <well>
M11

> <supplier_cmpd_name>
Anamorelin (hydrochloride)

> <ctcr_id>
15227

> <supplier_cmpd_id>
HY-14734A

> <smiles>
Cl.CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C1)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RC-1291 hydrochloride","ONO-7643 hydrochloride",HY-14734A,"Anamorelin (hydrochloride)","Anamorelin (hydrochloride)"}

> <pdid>
PD052416

> <targets>
{GHSR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  5
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
    7.6950   -2.2546    0.0000 C   0  0
    8.9943   -1.5050    0.0000 N   0  3
    8.9943   -0.0050    0.0000 C   0  0
    7.6954   -0.7548    0.0000 C   0  0
   10.2943   -2.2550    0.0000 C   0  0
   11.5943   -1.5050    0.0000 C   0  0
   12.8936   -2.2546    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2   6  -1  24   1
M  END
> <name>
CCI_2022

> <id>
30989

> <plate>
HYCPK24637

> <well>
F17

> <supplier_cmpd_name>
Choline Fenofibrate

> <ctcr_id>
11254

> <supplier_cmpd_id>
HY-14739

> <smiles>
CC(C)(C(=O)[O-])Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl.C[N+](C)(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline Fenofibrate;ABT-335","Choline Fenofibrate;ABT335",CHEMBL1201745,"Choline fenofibrate",856676-23-8,856676238,Trilipix,UNII-4BMH7IZT98,UNII4BMH7IZT98,ABT-335,ABT335,4BMH7IZT98,"ABT 335","Choli
ne fenofibrate (ABT-335)","Choline fenofibrate (ABT335)","Fenofibrate de choline","Fenofibric acid choline salt","Choline feno",T3941,"Choline Fenofibrate"}

> <pdid>

> <targets>
{P450,PPAR,COX}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Immunology/Inflammation}

> <pubchem_cids>
{11350701}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 Cl  0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 F   0  0
    1.2982    3.7531    0.0000 C   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5935    6.0066    0.0000 O   0  0
    2.6008    3.0076    0.0000 C   0  0
    3.8975    3.7618    0.0000 C   0  0
    2.6060    1.5077    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
CCI_2022

> <id>
30990

> <plate>
HYCPK24646

> <well>
E20

> <supplier_cmpd_name>
Elvitegravir

> <ctcr_id>
6724

> <supplier_cmpd_id>
HY-14740

> <smiles>
COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)C(CO)C(C)C

> <pd_targets>
{POL,"REVERSE TRANSCRIPTASE"}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Elvitegravir-d6(major),Elvitegravird6(major),SCHEMBL726251,HMS3655N07,STR12017,AKOS026750431,AK173013,DB-014769,DB014769,FT-0667840,FT0667840,FT-0667841,FT0667841,T2332,S2001,Elvitegravir,"Elvitegrav
ir (GS-9137, JTK-303)"}

> <pdid>
PD009053

> <targets>
{Integrase}

> <classes>
{Microbiology}

> <pubchem_cids>
{23083982}

$$$$
CCI_2022
  SciTegic11012413012D

 57 58  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 Cl  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5950   -3.0008    0.0000 N   0  0
   -3.8927   -3.7548    0.0000 C   0  0
   -3.8918   -5.2548    0.0000 C   0  0
   -5.1903   -6.0056    0.0000 C   0  0
   -5.1863   -7.5065    0.0000 C   0  0
   -3.8850   -8.2542    0.0000 N   0  0
   -3.7410   -9.7344    0.0000 C   0  0
   -2.2725  -10.0402    0.0000 C   0  0
   -1.5278   -8.7381    0.0000 C   0  0
   -2.5361   -7.6275    0.0000 C   0  0
   -6.4899   -5.2565    0.0000 C   0  0
   -7.7884   -6.0074    0.0000 O   0  0
   -6.4909   -3.7565    0.0000 C   0  0
   -7.7896   -3.0043    0.0000 C   0  0
   -9.0909   -3.7520    0.0000 N   0  0
  -10.4423   -3.1311    0.0000 C   0  0
  -11.4459   -4.2458    0.0000 C   0  0
  -10.6959   -5.5448    0.0000 C   0  0
   -9.2287   -5.2329    0.0000 C   0  0
   -5.1923   -3.0056    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    6.3005   -5.0202    0.0000 O   0  0
    7.5998   -4.2706    0.0000 P   0  0
    8.8990   -5.0202    0.0000 O   0  0
    7.5998   -2.7706    0.0000 O   0  0
    7.5998   -5.7706    0.0000 O   0  0
   11.4005   -5.0202    0.0000 O   0  0
   12.6997   -4.2706    0.0000 P   0  0
   13.9990   -5.0202    0.0000 O   0  0
   12.6997   -2.7706    0.0000 O   0  0
   12.6997   -5.7706    0.0000 O   0  0
   16.5005   -5.0202    0.0000 O   0  0
   17.7997   -4.2706    0.0000 P   0  0
   19.0990   -5.0202    0.0000 O   0  0
   17.7997   -2.7706    0.0000 O   0  0
   17.7997   -5.7706    0.0000 O   0  0
   21.6004   -5.0202    0.0000 O   0  0
   22.8997   -4.2706    0.0000 P   0  0
   24.1990   -5.0202    0.0000 O   0  0
   22.8997   -2.7706    0.0000 O   0  0
   22.8997   -5.7706    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 19 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 28 35  2  0
 35 17  1  0
 15 36  1  0
 36  6  1  0
 36 37  2  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
M  END
> <name>
CCI_2022

> <id>
30991

> <plate>
HYCPK24636

> <well>
K4

> <supplier_cmpd_name>
Pyronaridine tetraphosphate

> <ctcr_id>
14566

> <supplier_cmpd_id>
HY-14749A

> <smiles>
COc1ccc2nc3cc(Cl)ccc3c(Nc4cc(CN5CCCC5)c(O)c(CN6CCCC6)c4)c2n1.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14749A,"Pyronaridine tetraphosphate","Pyronaridine tetraphosphate"}

> <pdid>

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   18.1995   -1.4701    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4015   -2.9850    0.0000 C   0  0
    9.1028   -3.7372    0.0000 C   0  0
    9.1040   -5.2381    0.0000 C   0  0
    7.8053   -5.9903    0.0000 C   0  0
    7.8065   -7.4911    0.0000 C   0  0
    6.5078   -8.2434    0.0000 S   0  0
    6.5090   -9.7442    0.0000 C   0  0
    7.8102  -10.4905    0.0000 C   0  0
    7.8144  -11.9905    0.0000 C   0  0
    6.5175  -12.7442    0.0000 C   0  0
    5.2164  -11.9979    0.0000 C   0  0
    5.2121  -10.4979    0.0000 C   0  0
    3.9087   -9.7539    0.0000 C   0  0
    2.6128  -10.5095    0.0000 O   0  0
    3.9018   -8.2539    0.0000 O   0  0
   10.4038   -5.9866    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   16.8963    0.7772    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
  6 24  1  0
  2 25  1  0
M  END
> <name>
CCI_2022

> <id>
30992

> <plate>
HYCPK24641

> <well>
H21

> <supplier_cmpd_name>
Salirasib

> <ctcr_id>
7609

> <supplier_cmpd_id>
HY-14754

> <smiles>
CC(=CCC\C(=C/CC\C(=C\CSc1ccccc1C(=O)O)\C)\C)C

> <pd_targets>
{NFKB1,ICMT,TSHR,NFO,CHRM1,PYK,MAPT,HIF1A,CYP3A4,POLB,TRPA1,GMNN,BLM,LMNA,RECQL,FTL,CYP2C9,HSD17B10,CYP1A2}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Transcription factor","Ion channel","Unclassified protein","Other nuclear protein",Transferase,"Family A G protein-coupled receptor",Hydrolase,"C
ytochrome P450","Voltage-gated ion channel",Oxidoreductase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Transient receptor potential channel
","Cytochrome P450 family 2","Cytochrome P450 family 1","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Acetylcholine 
receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP3 family","Tr
ansient Receptor Potential channels","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Disease,"Neuronal System","Cellular responses to external stimuli",Metabolism,"DNA Repair","Transport of small molecules","Cell Cycle","Vesicle-mediated transpor
t","Cytokine Signaling in Immune system","MAPK family signaling cascades","Infectious disease","Signaling by GPCR","Transmission across Chemical Synapses","Cellular responses to stress","Metabolism of
 lipids","Base Excision Repair","Ion channel transport",Mitotic,"DNA Double-Strand Break Repair","Membrane Trafficking","Biological oxidations","Metabolism of amino acids and derivatives","Signaling b
y Interleukins","MAPK1/MAPK3 signaling","Leishmania infection","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Stimuli-sensing channels","Mitotic G1 phase and G1/S transition","Homology Directed Repair","M Phase","trans-Golgi Ne
twork Vesicle Budding","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Interleukin-1 family signaling","RAF/MAP kinase cascade","Leishmania parasite growth and survi
val","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-deriv
ed SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","TRP channels","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","
Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","Interleukin-1 signaling","RAS processing","Anti-inflammatory response favouring Le
ishmania parasite infection","Amine ligand-binding receptors","Post NMDA receptor activation events","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-
replicative complex","HDR through Homologous Recombination (HRR)","Mitotic Anaphase",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production",
"Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{T6163,nan,Salirasib,"Farnesyl Thiosalicylic Acid"}

> <pdid>
PD012732

> <targets>
{Autophagy,Ras}

> <classes>
{Autophagy,GPCR/G Protein}

> <pubchem_cids>
{92355512}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.5505   -4.4276    0.0000 N   0  0
    4.0505   -4.4250    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5428   -7.0227    0.0000 N   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5315   -9.6231    0.0000 O   0  0
    1.7747  -10.9191    0.0000 C   0  0
    2.5179  -12.2230    0.0000 C   0  0
    1.7634  -13.5195    0.0000 C   0  0
    2.5089  -14.8211    0.0000 C   0  0
    4.0089  -14.8264    0.0000 C   0  0
    4.7574  -16.1272    0.0000 C   0  0
    6.2582  -16.1303    0.0000 N   0  0
    7.0083  -17.4294    0.0000 C   0  0
    8.5083  -17.4295    0.0000 C   0  0
    9.2583  -16.1305    0.0000 O   0  0
    8.5084  -14.8314    0.0000 C   0  0
    7.0084  -14.8313    0.0000 C   0  0
    4.7634  -13.5300    0.0000 C   0  0
    4.0180  -12.2283    0.0000 C   0  0
    0.2883   -8.3139    0.0000 N   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2973   -5.7159    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 21 29  1  0
 29 30  2  0
 30 18  1  0
 15 31  2  0
 31 32  1  0
 32 33  2  0
 33 13  1  0
M  END
> <name>
CCI_2022

> <id>
30993

> <plate>
HYCPK24644

> <well>
N8

> <supplier_cmpd_name>
Bentamapimod

> <ctcr_id>
11897

> <supplier_cmpd_id>
HY-14761

> <smiles>
N#CC(c1nc2ccccc2s1)c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1

> <pd_targets>
{MAPK10,MAPK8,MAPK9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","JNK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK10,MAPK8,MAPK9}

> <broad_moa>
{"JNK inhibitor"}

> <synonyms>
{Bentamapimod,848344-36-5,848344365,"AS 602801",AS-602801,AS602801,"Bentamapimod (Tautomer)",PGL5001,PGL-5001,541507-14-6,541507146,"Bentamapimod (INN)",CS-0600,CS0600,AS602801(Bentamapimod),cc-464,cc
464,MLS006010270,"AS 602801(Bentamapimod)",GTPL9926,SCHEMBL2878382,CHEMBL3545,T2675}

> <pdid>
PD012731

> <targets>
{JNK1,JNK2,JNK3,JNK}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{10195250}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
    7.6943    2.2492    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 N   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 N   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7912    6.0075    0.0000 C   0  0
   -9.0891    5.2555    0.0000 C   0  0
  -10.3893    6.0034    0.0000 C   0  0
  -10.3917    7.5034    0.0000 C   0  0
   -9.0938    8.2555    0.0000 C   0  0
   -9.0962    9.7555    0.0000 Cl  0  0
   -7.7936    7.5075    0.0000 C   0  0
   -6.4958    8.2596    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
 26 27  1  0
 11 28  1  0
 28 29  1  0
 29  8  1  0
M  END
> <name>
CCI_2022

> <id>
30994

> <plate>
HYCPK24637

> <well>
K22

> <supplier_cmpd_name>
Cariprazine (hydrochloride)

> <ctcr_id>
16042

> <supplier_cmpd_id>
HY-14763A

> <smiles>
Cl.CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3cccc(Cl)c3Cl)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RGH188 hydrochloride",HY-14763A,"Cariprazine (hydrochloride)","Cariprazine (hydrochloride)"}

> <pdid>
PD009328

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    5.0987   -0.0016    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
  3  2  1  1
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <name>
CCI_2022

> <id>
30995

> <plate>
HYCPK24643

> <well>
I22

> <supplier_cmpd_name>
Imeglimin (hydrochloride)

> <ctcr_id>
15557

> <supplier_cmpd_id>
HY-14771A

> <smiles>
Cl.C[C@@H]1N=C(N)NC(=N1)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EMD 387008 hydrochloride",HY-14771A,"Imeglimin (hydrochloride)","Imeglimin (hydrochloride)"}

> <pdid>

> <targets>
{Mitochondrial Metabolism,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    6.4990   -0.7409    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4007   -1.4818    0.0000 C   0  0
   11.6971   -0.7274    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   12.9875    1.5302    0.0000 S   0  0
   12.9802    3.0310    0.0000 C   0  0
   14.2751    3.7882    0.0000 F   0  0
   11.6773    3.7743    0.0000 F   0  0
   12.9721    4.5310    0.0000 F   0  0
   10.3903    1.5181    0.0000 C   0  0
    9.0939    0.7636    0.0000 C   0  0
    3.8763   -2.2599    0.0000 C   0  0
    2.5783   -3.0116    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  7 15  1  0
 15 16  3  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 29  1  0
 29 30  2  0
 30 20  1  0
  2 31  1  0
 31 32  3  0
M  END
> <name>
CCI_2022

> <id>
30996

> <plate>
HYCPK24641

> <well>
O8

> <supplier_cmpd_name>
Monepantel

> <ctcr_id>
15352

> <supplier_cmpd_id>
HY-14774

> <smiles>
C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AAD1566,HY-14774,Monepantel,Monepantel}

> <pdid>
PD101563

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
   13.6818   -6.5448    0.0000 C   0  0
   13.0261   -5.1957    0.0000 C   0  0
   11.5291   -5.0880    0.0000 C   0  0  2  0  0  0
   10.9685   -5.9161    0.0000 C   0  0
   10.8730   -3.7382    0.0000 C   0  0  1  0  0  0
    9.3771   -3.6284    0.0000 N   0  0
    8.5319   -4.8686    0.0000 C   0  0  1  0  0  0
    7.0353   -4.7562    0.0000 C   0  0
    6.1905   -5.9958    0.0000 O   0  0
    6.3834   -3.4044    0.0000 N   0  0
    7.2251   -2.1628    0.0000 C   0  0
    6.5709   -0.8130    0.0000 C   0  0
    5.0748   -0.7047    0.0000 O   0  0
    4.2330   -1.9463    0.0000 C   0  0
    4.8872   -3.2960    0.0000 C   0  0
    9.1838   -6.2204    0.0000 C   0  0
    8.4659   -7.5230    0.0000 C   0  0
    9.5046   -8.6053    0.0000 O   0  0
   10.8548   -7.9519    0.0000 C   0  0
   12.1770   -8.6602    0.0000 C   0  0
   10.6507   -6.4659    0.0000 N   0  0
    8.7241   -2.2780    0.0000 C   0  0
    7.7268   -2.2045    0.0000 O   0  0
    9.5651   -1.0419    0.0000 C   0  0  2  0  0  0
   11.0632   -1.1471    0.0000 N   0  0
   11.7161   -2.4975    0.0000 C   0  0
   13.2121   -2.6073    0.0000 O   0  0
    9.0154    0.3545    0.0000 C   0  0
    7.5632    0.7304    0.0000 C   0  0
    7.4723    2.2268    0.0000 C   0  0
    6.2986    3.1609    0.0000 C   0  0
    6.5206    4.6443    0.0000 C   0  0
    7.9163    5.1938    0.0000 C   0  0
    9.0901    4.2598    0.0000 C   0  0
    8.8680    2.7763    0.0000 C   0  0
    9.8216    1.6194    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 16  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 27  2  0
 24 28  1  1
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 28  1  0
M  END
> <name>
CCI_2022

> <id>
30997

> <plate>
HYCPK24639

> <well>
L16

> <supplier_cmpd_name>
Retosiban

> <ctcr_id>
15058

> <supplier_cmpd_id>
HY-14778

> <smiles>
CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c3coc(C)n3)C(=O)[C@H](NC1=O)C4Cc5ccccc5C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GSK 221149","GSK 221149A",HY-14778,Retosiban,Retosiban}

> <pdid>
PD050128

> <targets>
{Oxytocin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   -0.0389  -10.4720    0.0000 F   0  0
    1.2651   -9.7306    0.0000 C   0  0
    2.5592  -10.4892    0.0000 C   0  0
    3.8631   -9.7479    0.0000 C   0  0
    3.8732   -8.2478    0.0000 C   0  0
    2.5790   -7.4893    0.0000 C   0  0
    1.2751   -8.2307    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
    6.4719   -8.2606    0.0000 C   0  0
    7.7747   -7.5171    0.0000 N   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 20  1  0
 29 24  2  0
 12 30  2  0
 30  8  1  0
M  END
> <name>
CCI_2022

> <id>
30998

> <plate>
HYCPK24636

> <well>
F18

> <supplier_cmpd_name>
Adoprazine

> <ctcr_id>
14515

> <supplier_cmpd_id>
HY-14782

> <smiles>
Fc1ccc(cc1)c2cncc(CN3CCN(CC3)c4cccc5OCCOc45)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SLV313,HY-14782,Adoprazine,Adoprazine}

> <pdid>
PD012730

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    5.0987   -2.6082    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7994    1.4887    0.0000 F   0  0
   -5.1988    0.0347    0.0000 C   0  0
   -5.1965   -1.4653    0.0000 C   0  0
   -6.4943   -2.2174    0.0000 N   0  0
   -7.7945   -1.4694    0.0000 C   0  0
   -7.7969    0.0306    0.0000 C   0  0
   -6.4950   -3.7182    0.0000 C   0  0
   -5.1961   -4.4684    0.0000 O   0  0
   -7.7946   -4.4688    0.0000 C   0  0
   -7.7975   -5.9689    0.0000 C   0  0
   -9.0980   -6.7164    0.0000 C   0  0
  -10.3956   -5.9640    0.0000 C   0  0
  -11.6961   -6.7116    0.0000 F   0  0
  -10.3928   -4.4640    0.0000 C   0  0
  -11.6904   -3.7116    0.0000 Cl  0  0
   -9.0924   -3.7164    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
M  END
> <name>
CCI_2022

> <id>
30999

> <plate>
HYCPK24636

> <well>
F20

> <supplier_cmpd_name>
Befiradol (hydrochloride)

> <ctcr_id>
14517

> <supplier_cmpd_id>
HY-14785A

> <smiles>
Cl.Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NLX-112 (hydrochloride)","F 13640 (hydrochloride)",HY-14785A,"Befiradol (hydrochloride)","Befiradol (hydrochloride)"}

> <pdid>
PD048391

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0031    7.5008    0.0000 N   0  0
   -1.3033    8.2490    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 23 24  1  6
 23 25  1  0
 25 13  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28  9  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
CCI_2022

> <id>
31000

> <plate>
HYCPK24634

> <well>
D13

> <supplier_cmpd_name>
Olesoxime

> <ctcr_id>
14093

> <supplier_cmpd_id>
HY-14796

> <smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C\C(=N\O)\CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TRO 19622","NSC 21311",HY-14796,Olesoxime,Olesoxime}

> <pdid>
PD012729

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 P   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 Cl  0  0
    3.9010   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
M  END
> <name>
CCI_2022

> <id>
31001

> <plate>
HYCPK24638

> <well>
L13

> <supplier_cmpd_name>
Palifosfamide

> <ctcr_id>
11667

> <supplier_cmpd_id>
HY-14798

> <smiles>
C(CCl)NP(=O)(NCCCl)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{Palifosfamide,31645-39-3,31645393,"Isophosphamide mustard","Ifosfamide mustard","Isophosphoramide mustard","Ifosforamide mustard",ZIO-201,ZIO201,"bis(2-chloroethylamino)phosphinic acid","bis(2chloroe
thylamino)phosphinic acid",UNII-6A4U6NN813,UNII6A4U6NN813,"Phosphorodiamidic acid, N,N'-bis(2-chloroethyl)-","Phosphorodiamidic acid, N,N'bis(2chloroethyl)",NSC,T4350}

> <pdid>
PD012728

> <targets>
{DNA alkylator,DNA Alkylator/Crosslinker,Drug Metabolite}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{100427}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    9.0946   -5.2463    0.0000 O   0  0
    9.0967   -3.7463    0.0000 C   0  0
   10.3971   -2.9985    0.0000 O   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5627    0.0004    0.0000 C   0  0
   -3.8792    2.2803    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 15 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 14  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
CCI_2022

> <id>
31002

> <plate>
HYCPK24641

> <well>
N14

> <supplier_cmpd_name>
Palovarotene

> <ctcr_id>
11395

> <supplier_cmpd_id>
HY-14799

> <smiles>
O=C(O)c1ccc(cc1)/C=C/c3cc4c(cc3Cn2cccn2)C(C)(C)CCC4(C)C

> <pd_targets>
{RARG}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group B member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1B. Retinoic acid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Nuclear Receptor transcription pathway"}

> <broad_targets>
{RARG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{"Palovarotene (USAN:INN)",Palovarotene,410528-02-8,410528028,R-667,R667,RO-3300074,RO3300074,UNII-28K6I5M16G,UNII28K6I5M16G,"R 667",RG-667,RG667,28K6I5M16G,"Ro 3300074","Palovarotene(R 667)","Palovar
otene (USAN/INN)",GTPL8276,SCHEMBL4658931,"Clementia (proposed trade name)",CHE,T4538,palovarotene}

> <pdid>
PD051251

> <targets>
{RAR¦Ã,Autophagy,RAR/RXR}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10295295}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    6.0333   -7.4056    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7537    3.5931    0.0000 C   0  0
  -12.7518    2.4733    0.0000 N   0  0
  -11.9952    1.1781    0.0000 N   0  0
  -10.5296    1.4974    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 22 31  1  0
 31 32  2  0
 32 19  1  0
M  END
> <name>
CCI_2022

> <id>
31003

> <plate>
HYCPK24636

> <well>
C8

> <supplier_cmpd_name>
Radezolid

> <ctcr_id>
14488

> <supplier_cmpd_id>
HY-14800

> <smiles>
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)c3ccc(CNCc4cnn[nH]4)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RX-1741,HY-14800,Radezolid,Radezolid}

> <pdid>
PD012727

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    7.9019   -0.6669    0.0000 C   0  0
    7.8843    0.8330    0.0000 O   0  0
    9.2106   -1.4016    0.0000 C   0  0
   10.5010   -0.6368    0.0000 C   0  0
    6.6108   -1.4321    0.0000 N   0  0
    5.3021   -0.6973    0.0000 C   0  0
    4.0197   -1.4569    0.0000 C   0  0  1  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    3.2676   -2.7548    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
M  END
> <name>
CCI_2022

> <id>
31004

> <plate>
HYCPK24636

> <well>
H6

> <supplier_cmpd_name>
Tasimelteon

> <ctcr_id>
11252

> <supplier_cmpd_id>
HY-14803

> <smiles>
C(=O)(CC)NC[C@H]1[C@@H](C1)c1c2CCOc2ccc1

> <pd_targets>
{MTNR1A,MTNR1B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine-derivative receptor (family A GPCR)","Melatonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Melatonin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
{MTNR1A,MTNR1B}

> <broad_moa>
{"melatonin receptor agonist"}

> <synonyms>
{Tasimelteon,609799-22-6,609799226,Hetlioz,VEC-162,VEC162,BMS-214778,BMS214778,"VEC 162","BMS 214778",UNII-SHS4PU80D9,UNIISHS4PU80D9,SHS4PU80D9,CHEBI:79042,"N-(((1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)c
yclopropyl)methyl)propionamide","N(((1R,2R)2(2,3dihydrobenzofuran4yl)cyclopropyl)methyl)propionamide",N-(((1R,N(((1R,2R)-2-(2,2R)2(2,3-dihydro-1-benzofuran-4-y,3dihydro1benzofuran4y,T3495}

> <pdid>
PD009143

> <targets>
{Melatonin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{10220503}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 S   0  0
   -3.8962    2.2570    0.0000 O   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.6765    6.1158    0.0000 S   0  0
   -3.1380    7.5431    0.0000 C   0  0
   -2.2546    8.7553    0.0000 Br  0  0
   -4.6380    7.5452    0.0000 C   0  0
   -5.1035    6.1193    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 15  2  0
M  END
> <name>
CCI_2022

> <id>
31005

> <plate>
HYCPK24640

> <well>
G10

> <supplier_cmpd_name>
Tasisulam

> <ctcr_id>
1211

> <supplier_cmpd_id>
HY-14804

> <smiles>
Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{Tasisulam,519055-62-0,519055620,LY573636,"N-(2,4-Dichlorobenzoyl)-5-bromothiophene-2-sulfonamide","N(2,4Dichlorobenzoyl)5bromothiophene2sulfonamide","LY 573636",UNII-1YC4W9MSLJ,UNII1YC4W9MSLJ,LY-5736
36,"Tasisulam (sodium)",1YC4W9MSLJ,"LY 573636 (sodium)","N-(5-bromothiophen-2-ylsulfonyl)-2,4-dichlorobenzamide","N(5bromothiophen2ylsulfonyl)2,4dichlorobenzamide",N-(5-bromoth,N(5bromoth,T6191,S7326}

> <pdid>
PD010350

> <targets>
{Caspase,Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{10160238}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    8.6382   -0.6024    0.0000 *   0  0
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -3.9492    0.8772    0.0000 C   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.3298    3.0388    0.0000 O   0  0
   -7.0504    0.4553    0.0000 N   0  0
   -8.5072    0.1560    0.0000 C   0  0
   -8.6564   -1.3366    0.0000 C   0  0
   -7.2830   -1.9397    0.0000 S   0  0
   -6.2850   -0.8199    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 12  9  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 15 17  1  1
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  5 24  1  0
 24 25  1  0
 25  3  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
A    1
2.5 HBr
M  END
> <name>
CCI_2022

> <id>
31006

> <plate>
HYCPK24634

> <well>
D15

> <supplier_cmpd_name>
Teneligliptin (hydrobromide)

> <ctcr_id>
14094

> <supplier_cmpd_id>
HY-14806A

> <smiles>
['2.5 HBr'].Cc1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MP-513 (hydrobromide)",HY-14806A,"Teneligliptin (hydrobromide)","Teneligliptin (hydrobromide)"}

> <pdid>
PD012726

> <targets>
{Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
   -0.0100   -5.9957    0.0000 C   0  0
    1.2917   -5.2503    0.0000 C   0  0
    1.2965   -3.7503    0.0000 C   0  0
    2.5893   -6.0044    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0  2  0  0  0
    5.1901   -6.0113    0.0000 C   0  0  2  0  0  0
    6.4902   -5.2631    0.0000 O   0  0
    5.1884   -7.5121    0.0000 C   0  0
    3.8883   -8.2602    0.0000 O   0  0
    6.4868   -8.2648    0.0000 N   0  0
    6.4851   -9.7648    0.0000 O   0  0
    3.8934   -3.7577    0.0000 C   0  0
    5.1935   -3.0096    0.0000 O   0  0
    2.5949   -3.0050    0.0000 N   0  0
    2.5966   -1.5042    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9037    0.7418    0.0000 O   0  0
    5.1966   -1.5123    0.0000 O   0  0
    6.4990   -0.7665    0.0000 C   0  0
    7.8495   -1.3894    0.0000 C   0  0
    8.8548   -0.2761    0.0000 C   0  0
    8.1066    1.0240    0.0000 C   0  0
    6.6390    0.7142    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31007

> <plate>
HYCPK24634

> <well>
D17

> <supplier_cmpd_name>
Tosedostat

> <ctcr_id>
7149

> <supplier_cmpd_id>
HY-14807

> <smiles>
CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)c2ccccc2

> <pd_targets>
{MMP9,ANPEP,NPEPPS,MMP2,AOPEP,DNPEP,ENPEP,ERAP1,ERAP2,LAP3,LNPEP,LVRN,METAP1,METAP1D,METAP2,NPEPL1,RNPEP,RNPEPL1,XPNPEP1,XPNPEP2,XPNPEP3}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease MAE clan","Metallo protease M10A subfamily","Metallo protease M1 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M1: Aminopeptidase N"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Nervous system development","Innate Immune System","Adaptive Immune System","Axon guidance","Neutrophil degranulation","Class I MHC mediated antigen processin
g & presentation","EPH-Ephrin signaling","Antigen processing: Ubiquitination & Proteasome degradation","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{ANPEP,LAP3,NPEPPS}

> <broad_moa>
{"peptidase inhibitor"}

> <synonyms>
{Tosedostat,238750-77-1,238750771,"CHR 2797",CHR-2797,CHR2797,"Tosedostat (CHR2797)",UNII-KZK563J2UW,UNIIKZK563J2UW,KZK563J2UW,"Tosedostat (USAN:INN)",BB-76163,BB76163,"Tosedostat (USAN/INN)","CHR-279
7; Tosedostat","CHR2797; Tosedostat","CHR2797 - Tosedostat","CHR2797  Tosedostat",CHR-2797(Tosedostat)/,CHR2797(Tosedostat)/,MLS006011104,CHEMBL2103,T6301,3595,S1522,tosedostat}

> <pdid>
PD003619

> <targets>
{Aminopeptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{15547703}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.1651   -1.2500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 C   0  0
    2.5977    1.5022    0.0000 N   0  0
    2.5952    3.0030    0.0000 C   0  0
    1.2947    3.7520    0.0000 C   0  0
    0.4293    3.2509    0.0000 O   0  0
    1.2922    5.2529    0.0000 N   0  0
   -0.0084    6.0019    0.0000 C   0  0
   -0.0131    7.5019    0.0000 C   0  0
   -1.3144    8.2479    0.0000 C   0  0
   -2.6111    7.4940    0.0000 C   0  0
   -2.6065    5.9940    0.0000 C   0  0
   -1.3052    5.2480    0.0000 C   0  0
   -3.9131    8.2403    0.0000 C   0  0
   -4.0579    9.7206    0.0000 N   0  0
   -5.5266   10.0256    0.0000 O   0  0
   -6.2705    8.7231    0.0000 C   0  0
   -5.2616    7.6130    0.0000 N   0  0
    3.8982    0.7531    0.0000 C   0  0
    5.1963    1.5048    0.0000 O   0  0
    3.9008   -0.7477    0.0000 C   0  0
    5.1995   -1.4983    0.0000 C   0  0
    5.1990   -2.9983    0.0000 C   0  0
    3.8996   -3.7478    0.0000 S   0  0
    5.2158   -4.4674    0.0000 O   0  0
    2.5831   -4.4666    0.0000 O   0  0
    2.6009   -2.9974    0.0000 C   0  0
    2.6014   -1.4974    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
  9 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 27  1  0
M  END
> <name>
CCI_2022

> <id>
31008

> <plate>
HYCPK24636

> <well>
K20

> <supplier_cmpd_name>
Amenamevir

> <ctcr_id>
11275

> <supplier_cmpd_id>
HY-14809

> <smiles>
Cc1c(c(ccc1)C)N(CC(=O)Nc1ccc(cc1)c1nocn1)C(=O)C1CCS(=O)(=O)CC1

> <pd_targets>
{HELI}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"helicase primase inhibitor"}

> <synonyms>
{Amenamevir,841301-32-4,841301324,"ASP 2151",ASP2151,UNII-94X46KW4AE,UNII94X46KW4AE,ASP-2151,94X46KW4AE,"Amenamevir (INN)","Amenalief (TN)","Amenamevir (JAN/INN)",SCHEMBL2238614,CHEMBL4297592,BCP29135
,EX-A1700,EXA1700,s5552,CCG-269570,CCG269570,CS-8093,CS8093,DB11701,SB19732,AK688795,BS-17608,BS17608,H,T4226}

> <pdid>
PD059017

> <targets>
{helicase-primase,HSV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{11397521}

$$$$
CCI_2022
  SciTegic11012413012D

 43 45  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
   20.6896   -2.3436    0.0000 N   0  0
   20.6920   -0.8436    0.0000 C   0  0
   19.3941   -0.0916    0.0000 N   0  0
   19.3964    1.4085    0.0000 C   0  0
   18.0967    2.1589    0.0000 N   0  0
   18.0967    3.6589    0.0000 C   0  0
   16.7977    4.4089    0.0000 C   0  0
   16.8007    5.9097    0.0000 C   0  0
   18.1008    6.6578    0.0000 O   0  0
   15.5030    6.6619    0.0000 O   0  0
   15.4986    3.6588    0.0000 C   0  0
   14.1996    4.4088    0.0000 O   0  0
   15.4986    2.1588    0.0000 C   0  0
   14.1996    1.4088    0.0000 C   0  0
   14.1996   -0.0912    0.0000 C   0  0
   12.9006   -0.8412    0.0000 F   0  0
   15.4986   -0.8412    0.0000 C   0  0
   15.4987   -2.3419    0.0000 N   0  0
   14.4396   -3.3526    0.0000 C   0  0
   15.5019   -4.4116    0.0000 C   0  0
   15.5043   -5.9116    0.0000 O   0  0
   16.5609   -3.3492    0.0000 C   0  0
   16.7977   -0.0912    0.0000 C   0  0
   18.0967   -0.8411    0.0000 Cl  0  0
   16.7977    1.4088    0.0000 C   0  0
   20.6967    2.1564    0.0000 C   0  0
   20.6991    3.6564    0.0000 F   0  0
   21.9946    1.4043    0.0000 C   0  0
   21.9922   -0.0957    0.0000 C   0  0
   23.2901   -0.8477    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 31  1  0
 30 36  1  0
 36 37  1  0
 36 38  2  0
 38 18  1  0
 38 26  1  0
 17 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 15  1  0
 42 43  1  0
M  END
> <name>
CCI_2022

> <id>
31009

> <plate>
HYCPK24636

> <well>
M6

> <supplier_cmpd_name>
Delafloxacin (meglumine)

> <ctcr_id>
14581

> <supplier_cmpd_id>
HY-14814A

> <smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(N2C=C(C(=O)O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ABT492 meglumine","RX-3341 meglumine","WQ-3034 meglumine",HY-14814A,"Delafloxacin (meglumine)","Delafloxacin (meglumine)"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.6289  -10.0992    0.0000 C   0  0
    1.1615   -9.7882    0.0000 O   0  0
    0.6960   -8.3614    0.0000 C   0  0
   -0.7710   -8.0483    0.0000 C   0  0
   -1.2333   -6.6213    0.0000 C   0  0
   -0.2287   -5.5075    0.0000 C   0  0
    1.2383   -5.8206    0.0000 C   0  0
    1.7006   -7.2475    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 S   0  0
   -2.1584   -3.7671    0.0000 O   0  0
   -1.6957   -5.1937    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3532   -3.3674    0.0000 O   0  0
    6.8167   -0.8256    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 12  1  0
 27 20  1  0
M  END
> <name>
CCI_2022

> <id>
31010

> <plate>
HYCPK24638

> <well>
L17

> <supplier_cmpd_name>
Indeglitazar

> <ctcr_id>
14885

> <supplier_cmpd_id>
HY-14817

> <smiles>
COc1ccc(cc1)S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PPM 204",HY-14817,Indeglitazar,Indeglitazar}

> <pdid>
PD005520

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 O   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -7.8111    5.9701    0.0000 C   0  0
   -7.8189    7.4701    0.0000 O   0  0
   -9.1065    5.2138    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  2  0
 19  8  1  0
 19 20  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31011

> <plate>
HYCPK24635

> <well>
I22

> <supplier_cmpd_name>
Sobetirome

> <ctcr_id>
12777

> <supplier_cmpd_id>
HY-14823

> <smiles>
CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O

> <pd_targets>
{THRA,THRB}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 1","Nuclear hormon
e receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{THRA,THRB}

> <broad_moa>
{"thyroid hormone receptor agonist"}

> <synonyms>
{Sobetirome,211110-63-3,211110633,GC-1,GC1,"QRX 431",QRX-431,QRX431,UNII-XQ31741E9Q,UNIIXQ31741E9Q,CHEMBL107400,"GC 1",CHEBI:79988,"2-(4-(4-hydroxy-3-isopropylbenzyl)-3,5-dimethylphenoxy)acetic acid",
"2(4(4hydroxy3isopropylbenzyl)3,5dimethylphenoxy)acetic acid",XQ31741E9Q,(4-(4-Hydroxy-3-(1-Methylethyl)benzyl)-3,(4(4Hydroxy3(1Methylethyl)benzyl)3,"5-Dimethylphenoxy)acetic Aci","5Dimethylphenoxy)ac
etic Aci",T5313}

> <pdid>
PD005196

> <targets>
{TR¦Â,Thyroid Hormone Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{9862248}

$$$$
CCI_2022
  SciTegic11012413012D

 39 41  0  0  1  0            999 V2000
    3.9000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
   16.0178   -5.0541    0.0000 F   0  0
   15.0986   -3.8688    0.0000 C   0  0
   13.6124   -4.0722    0.0000 C   0  0
   12.6932   -2.8869    0.0000 C   0  0
   13.2601   -1.4981    0.0000 C   0  0
   14.7463   -1.2946    0.0000 C   0  0
   15.6655   -2.4800    0.0000 C   0  0
   15.3153    0.0941    0.0000 N   0  0
   16.8026    0.2951    0.0000 C   0  0
   17.7212   -0.8918    0.0000 C   0  0
   19.2080   -0.6930    0.0000 C   0  0
   20.1236   -1.8811    0.0000 C   0  0
   21.6103   -1.6823    0.0000 F   0  0
   19.5524   -3.2681    0.0000 C   0  0
   20.4680   -4.4563    0.0000 F   0  0
   18.0656   -3.4670    0.0000 C   0  0
   17.4945   -4.8540    0.0000 F   0  0
   17.1500   -2.2789    0.0000 C   0  0
   14.3968    1.2810    0.0000 C   0  0
   14.9656    2.6690    0.0000 O   0  0
   12.9095    1.0800    0.0000 O   0  0
   11.9976    2.2587    0.0000 C   0  0  1  0  0  0
   11.7417    3.6661    0.0000 C   0  0
   10.5536    4.2144    0.0000 N   0  0
    9.0000    3.6661    0.0000 C   0  0
    9.1827    2.2404    0.0000 C   0  0
   10.6633    2.8801    0.0000 C   0  0
   10.9192    4.6897    0.0000 C   0  0
   10.5536    5.8047    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 20  1  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
31012

> <plate>
HYCPK24636

> <well>
H14

> <supplier_cmpd_name>
Tarafenacin (D-tartrate)

> <ctcr_id>
14533

> <supplier_cmpd_id>
HY-14825A

> <smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.Fc1cccc(c1)N(Cc2cc(F)c(F)c(F)c2)C(=O)O[C@H]3CN4CCC3CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SVT-40776 D-tartrate",HY-14825A,"Tarafenacin (D-tartrate)","Tarafenacin (D-tartrate)"}

> <pdid>

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8092   -4.6676    0.0000 C   0  0
   -3.8322   -5.8081    0.0000 C   0  0
   -4.3352   -7.2212    0.0000 C   0  0
   -5.8105   -7.4922    0.0000 C   0  0
   -6.7828   -6.3499    0.0000 C   0  0
   -6.2798   -4.9368    0.0000 C   0  0
   -7.2518   -3.7943    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
31013

> <plate>
HYCPK24644

> <well>
C3

> <supplier_cmpd_name>
Ataluren

> <ctcr_id>
2056

> <supplier_cmpd_id>
HY-14832

> <smiles>
OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F

> <pd_targets>
{RORC,ALD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3",Enzyme,Oxidored
uctase}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{DMD}

> <broad_moa>
{"CFTR channel agonist","dystrophin stimulant"}

> <synonyms>
{STL555957,Ataluren,775304-57-9,775304579,PTC124,"3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoic acid","3(5(2fluorophenyl)1,2,4oxadiazol3yl)benzoic acid",PTC-124,"3-(5-(2-Fluorophenyl)-1,2,4-oxadi
azol-3-yl)benzoic acid","3(5(2Fluorophenyl)1,2,4oxadiazol3yl)benzoic acid","PTC124 (Ataluren)","Ataluren (PTC124)","PTC 124",UNII-K16AME9I3V,UNIIK16AME9I3V,K16AME9I3V,"Benzoic a",T1805,S6003}

> <pdid>
PD009339

> <targets>
{CFTR,Others,Autophagy}

> <classes>
{Transmembrane Transporters,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{11219835}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    8.4752   -0.4898    0.0000 Cl  0  0
    5.9751    2.5349    0.0000 N   0  0
    5.6738    1.0654    0.0000 C   0  0
    4.2501    0.5904    0.0000 C   0  0
    3.9492   -0.8772    0.0000 C   0  0
    4.9546   -1.9903    0.0000 C   0  0
    4.2067   -3.2906    0.0000 N   0  0
    2.7390   -2.9810    0.0000 C   0  0
    1.6199   -3.9799    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 F   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 11  1  0
M  END
> <name>
CCI_2022

> <id>
31014

> <plate>
HYCPK24634

> <well>
D19

> <supplier_cmpd_name>
Etamicastat (hydrochloride)

> <ctcr_id>
14095

> <supplier_cmpd_id>
HY-14838A

> <smiles>
Cl.NCCC1=CNC(=S)N1[C@H]2COc3c(F)cc(F)cc3C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BIA 5-453 (hydrochloride)",HY-14838A,"Etamicastat (hydrochloride)","Etamicastat (hydrochloride)"}

> <pdid>
PD121969

> <targets>
{Dopamine ²-hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
   -2.6205   10.5025    0.0000 C   0  0
   -3.9169    9.7479    0.0000 C   0  0
   -5.2183   10.4938    0.0000 C   0  0
   -3.9219   11.2479    0.0000 C   0  0
   -3.9126    8.2471    0.0000 C   0  0
   -2.6114    7.5008    0.0000 C   0  0
   -2.6071    6.0008    0.0000 C   0  0
   -3.9040    5.2471    0.0000 C   0  0
   -3.9028    3.7463    0.0000 C   0  0
   -5.2015    2.9940    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -3.9005    0.7430    0.0000 C   0  0
   -2.5999    1.4905    0.0000 C   0  0
   -1.3023    0.7381    0.0000 C   0  0
   -1.3051   -0.7619    0.0000 C   0  0
   -2.6056   -1.5095    0.0000 C   0  0
   -2.6115   -3.0103    0.0000 O   0  0
   -3.9137   -3.7565    0.0000 C   0  0
   -3.9196   -5.2573    0.0000 C   0  0
   -5.2211   -6.0030    0.0000 O   0  0
   -2.6233   -6.0120    0.0000 O   0  0
   -3.9032   -0.7571    0.0000 C   0  0
   -6.5036    3.7403    0.0000 S   0  0
   -5.2069    4.4942    0.0000 O   0  0
   -6.5079    5.2403    0.0000 O   0  0
   -7.8015    2.9866    0.0000 C   0  0
   -9.1024    3.7333    0.0000 C   0  0
  -10.3996    2.9800    0.0000 C   0  0
  -10.3958    1.4800    0.0000 C   0  0
   -9.0948    0.7333    0.0000 N   0  0
   -7.7977    1.4866    0.0000 C   0  0
   -5.2052    5.9934    0.0000 C   0  0
   -5.2095    7.4934    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  2  0
 22 12  1  0
 10 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  8 32  1  0
 32 33  2  0
 33  5  1  0
M  END
> <name>
CCI_2022

> <id>
31015

> <plate>
HYCPK24639

> <well>
L6

> <supplier_cmpd_name>
Evatanepag

> <ctcr_id>
15065

> <supplier_cmpd_id>
HY-14839

> <smiles>
CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c3cccnc3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CP-533536 free acid",HY-14839,Evatanepag,Evatanepag}

> <pdid>
PD050952

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 33  0  0  0  0            999 V2000
   11.3933    0.3689    0.0000 H   0  3
    8.8933    0.3689    0.0000 O   0  0
    6.3933    0.3689    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 O   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -7.8010    2.9932    0.0000 O   0  0
   -9.0971    0.7409    0.0000 N   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6975    0.7386    0.0000 C   0  0
  -12.9965    1.4886    0.0000 C   0  0
  -12.9966    2.9886    0.0000 C   0  0
  -11.6976    3.7386    0.0000 C   0  0
  -10.3985    2.9887    0.0000 C   0  0
  -14.2948    3.7417    0.0000 C   0  0
  -15.5951    2.9939    0.0000 O   0  0
  -14.2927    5.2425    0.0000 N   0  0
  -15.5902    5.9951    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 15 31  1  0
 31 32  2  0
 32 33  1  0
 33 13  1  0
 33 34  2  0
 34 10  1  0
M  CHG  2   1   1   3  -1
M  END
> <name>
CCI_2022

> <id>
31016

> <plate>
HYCPK24642

> <well>
C4

> <supplier_cmpd_name>
Givinostat (hydrochloride monohydrate)

> <ctcr_id>
6543

> <supplier_cmpd_id>
HY-14842B

> <smiles>
[H+].O.[Cl-].CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1

> <pd_targets>
{HDAC9,HDAC6,HDAC2,HDAC5,HDAC4,HDAC3,HDAC7,HDAC8,HDAC1,HD1B}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Disorders of Developmental
 Biology",Mitotic,"Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Disorders of Nervous System Development","M Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcript
ional regulation by RUNX2","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 re
gulates bone development","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity throug
h Acetylation","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{732302-99-7,732302997,"Givinostat Hydrochloride Hydrate","ITF2357 (Givinostat)","Givinostat hydrochloride monohydrate","Givinostat HCl hydrate","Givinostat (ITF2357)","732302-99-7 (HCl hydrate)","732
302997 (HCl hydrate)","Givinostat (hydrochloride monohydrate)",C15H14,T6279,S2170}

> <pdid>
PD046520

> <targets>
{HDAC}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9804991,52914048}

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    7.7806  -10.5186    0.0000 C   0  0
    6.4832   -9.7658    0.0000 C   0  0
    6.4855   -8.2650    0.0000 N   0  0
    5.1873   -7.5118    0.0000 C   0  0
    5.1896   -6.0110    0.0000 C   0  0
    3.8914   -5.2578    0.0000 S   0  0
    2.5910   -6.0055    0.0000 O   0  0
    3.8885   -6.7578    0.0000 O   0  0
    3.8937   -3.7570    0.0000 N   0  0
    2.5955   -3.0038    0.0000 C   0  0
    2.5978   -1.5030    0.0000 C   0  0  1  0  0  0
    3.9119   -2.1471    0.0000 S   0  0
    4.9175   -1.0340    0.0000 C   0  0
    4.1696    0.2662    0.0000 N   0  0
    2.7019   -0.0432    0.0000 N   0  0
    1.9740    1.2662    0.0000 C   0  0
    0.4742    1.2898    0.0000 O   0  0
    2.7445    2.5541    0.0000 C   0  0
    2.0155    3.8651    0.0000 C   0  0
    3.5151    3.8411    0.0000 C   0  0
    4.2443    2.5305    0.0000 C   0  0
    6.4076   -1.1900    0.0000 N   0  0
    7.2900    0.0240    0.0000 C   0  0
    6.6798    1.3942    0.0000 O   0  0
    8.7827   -0.1323    0.0000 C   0  0
    9.6646    1.0810    0.0000 C   0  0
   10.2744   -0.2892    0.0000 C   0  0
    9.3929   -1.5025    0.0000 C   0  0
    1.1198   -1.2396    0.0000 C   0  0
    0.6068    0.1699    0.0000 C   0  0
   -0.8704    0.4304    0.0000 C   0  0
   -1.8346   -0.7187    0.0000 C   0  0
   -1.3216   -2.1282    0.0000 C   0  0
    0.1556   -2.3887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 11 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
31017

> <plate>
HYCPK24642

> <well>
N5

> <supplier_cmpd_name>
Litronesib

> <ctcr_id>
15480

> <supplier_cmpd_id>
HY-14846

> <smiles>
CCNCCS(=O)(=O)NC[C@]1(SC(=NN1C(=O)C(C)(C)C)NC(=O)C(C)(C)C)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY2523355,HY-14846,Litronesib,Litronesib}

> <pdid>
PD058904

> <targets>
{Kinesin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
   -2.6121  -10.5030    0.0000 C   0  0
   -1.3124   -9.7541    0.0000 C   0  0
   -1.3102   -8.2533    0.0000 N   0  0
   -0.0098   -7.5040    0.0000 C   0  0
   -0.0075   -6.0032    0.0000 C   0  0
    1.2929   -5.2539    0.0000 S   0  0
    2.5910   -6.0055    0.0000 O   0  0
    1.2913   -6.7539    0.0000 O   0  0
    1.2951   -3.7531    0.0000 N   0  0
    2.5955   -3.0038    0.0000 C   0  0
    2.5978   -1.5030    0.0000 C   0  0
    2.7019   -0.0432    0.0000 S   0  0
    4.1696    0.2662    0.0000 C   0  0
    4.9175   -1.0340    0.0000 N   0  0
    3.9119   -2.1471    0.0000 N   0  0
    4.1911   -3.6189    0.0000 C   0  0
    3.0541   -4.5973    0.0000 O   0  0
    5.6075   -4.1150    0.0000 C   0  0
    5.8869   -5.5888    0.0000 C   0  0
    7.0234   -4.6102    0.0000 C   0  0
    6.7445   -3.1366    0.0000 C   0  0
    4.7841    1.6327    0.0000 N   0  0
    6.2772    1.7849    0.0000 C   0  0
    7.1547    0.5684    0.0000 O   0  0
    6.8928    3.1537    0.0000 C   0  0
    8.3851    3.3058    0.0000 C   0  0
    7.5074    4.5220    0.0000 C   0  0
    6.0153    4.3702    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 11 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
31018

> <plate>
HYCPK24642

> <well>
N11

> <supplier_cmpd_name>
Litronesib (Racemate)

> <ctcr_id>
15477

> <supplier_cmpd_id>
HY-14846A

> <smiles>
CCNCCS(=O)(=O)NCC1(SC(=NN1C(=O)C(C)(C)C)NC(=O)C(C)(C)C)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LY2523355 (Racemate)",HY-14846A,"Litronesib (Racemate)","Litronesib (Racemate)"}

> <pdid>
PD058904

> <targets>
{Kinesin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    5.3086    5.4496    0.0000 C   0  0
    6.7726    5.1229    0.0000 N   0  0
    7.2229    3.6912    0.0000 C   0  0
    8.6864    3.3625    0.0000 C   0  0
    9.1335    1.9306    0.0000 C   0  0
    8.1170    0.8276    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    5.6342    0.0546    0.0000 N   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.3993   -2.9127    0.0000 C   0  0
   -0.5521   -4.1515    0.0000 C   0  0
    0.9435   -4.0368    0.0000 O   0  0
   -1.2005   -5.5051    0.0000 C   0  0
   -0.3537   -6.7432    0.0000 C   0  0
   -1.8492   -6.8575    0.0000 C   0  0
   -2.6961   -5.6197    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
    6.2064    2.5881    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 27 35  1  0
 35 12  1  0
 35 36  2  0
  7 37  2  0
 37  3  1  0
M  END
> <name>
CCI_2022

> <id>
31019

> <plate>
HYCPK24636

> <well>
J6

> <supplier_cmpd_name>
Sograzepide

> <ctcr_id>
14555

> <supplier_cmpd_id>
HY-14850

> <smiles>
CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c4ccccc4N(CC(=O)C(C)(C)C)C2=O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Netazepide,"YF 476",YM-220,HY-14850,Sograzepide,Sograzepide}

> <pdid>
PD051680

> <targets>
{Cholecystokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.2907    2.3613    0.0000 Cl  0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -7.8997   -2.8201    0.0000 Cl  0  0
   -5.7538   -1.3554    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  4  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
M  END
> <name>
CCI_2022

> <id>
31020

> <plate>
HYCPK24635

> <well>
B15

> <supplier_cmpd_name>
Tafamidis

> <ctcr_id>
11383

> <supplier_cmpd_id>
HY-14852

> <smiles>
OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1

> <pd_targets>
{TTR,ALB}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{"Other protein targets",Transthyretin}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR downstream signalling","Metabolism of steroids","G alpha (i) signalling events","Bile acid and bile salt metabolism",
"Visual phototransduction","Recycling of bile acids and salts","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{TTR}

> <broad_moa>
{"transthyretin amyloid inhibitor"}

> <synonyms>
{TAFAMIDIS,594839-88-0,594839880,"2-(3,5-Dichlorophenyl)-1,3-Benzoxazole-6-Carboxylic Acid","2(3,5Dichlorophenyl)1,3Benzoxazole6Carboxylic Acid",FX-1006,FX1006,"2-(3,5-Dichlorophenyl)-6-benzoxazole ca
rboxylic acid","2(3,5Dichlorophenyl)6benzoxazole carboxylic acid",Vyndamax,UNII-8FG9H9D31J,UNII8FG9H9D31J,CHEBI:78538,8FG9H9D31J,"594839-88-0 (free acid)","594839880 (free acid)",C14H7Cl2NO3,2-(3,2(3,
5-dichlor,5dichlor,T4565,Tafamidis}

> <pdid>
PD046659

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11001318}

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
   25.0886   -0.0594    0.0000 O   0  0
   23.7883   -0.8071    0.0000 C   0  0
   23.7861   -2.3071    0.0000 O   0  0
   22.4901   -0.0540    0.0000 C   0  0
   22.4901    1.4460    0.0000 C   0  0
   21.1910    2.1960    0.0000 C   0  0
   19.8920    1.4460    0.0000 C   0  0
   18.4662    1.9095    0.0000 N   0  0
   17.5846    0.6960    0.0000 C   0  0
   18.4662   -0.5176    0.0000 O   0  0
   19.8920   -0.0540    0.0000 C   0  0
   21.1910   -0.8040    0.0000 C   0  0
   16.0838    0.6960    0.0000 C   0  0
   15.2417    1.9313    0.0000 C   0  0
   13.7460    1.8184    0.0000 C   0  0
   12.9003    3.0573    0.0000 Cl  0  0
   13.0959    0.4666    0.0000 C   0  0
   13.9415   -0.7723    0.0000 C   0  0
   13.2914   -2.1241    0.0000 Cl  0  0
   15.4372   -0.6594    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 17  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
M  END
> <name>
CCI_2022

> <id>
31021

> <plate>
HYCPK24635

> <well>
J15

> <supplier_cmpd_name>
Tafamidis meglumine

> <ctcr_id>
14373

> <supplier_cmpd_id>
HY-14852A

> <smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fx-1006A,HY-14852A,"Tafamidis meglumine","Tafamidis meglumine"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
   -0.0386  -10.4921    0.0000 C   0  0
    1.2648   -9.7497    0.0000 C   0  0
    1.2731   -8.2489    0.0000 O   0  0
    2.5765   -7.5048    0.0000 C   0  0
    3.8716   -8.2615    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5599  -10.5080    0.0000 C   0  0
    2.5516  -12.0080    0.0000 F   0  0
    3.8633   -9.7656    0.0000 F   0  0
    3.8547  -11.2654    0.0000 F   0  0
   -0.0568   -8.9788    0.0000 C   0  0
   -1.3596   -9.7223    0.0000 F   0  0
   -1.3522   -8.2225    0.0000 F   0  0
   -0.0497   -7.4788    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 11  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
 24  6  1  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
31022

> <plate>
HYCPK24635

> <well>
D21

> <supplier_cmpd_name>
Tecarfarin

> <ctcr_id>
14300

> <supplier_cmpd_id>
HY-14854

> <smiles>
CC(OC(=O)c1ccc(CC2=C(O)c3ccccc3OC2=O)cc1)(C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ATI-5923,HY-14854,Tecarfarin,Tecarfarin}

> <pdid>
PD058432

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 F   0  0
   -6.5002    3.7446    0.0000 N   0  0
   -6.6381    5.2255    0.0000 C   0  0
   -8.1053    5.5373    0.0000 C   0  0  1  0  0  0
   -8.7118    6.9073    0.0000 C   0  0
   -7.8284    8.1196    0.0000 O   0  0
   -8.8553    4.2383    0.0000 O   0  0
   -7.8516    3.1236    0.0000 C   0  0
   -8.1547    1.6545    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  0
M  END
> <name>
CCI_2022

> <id>
31023

> <plate>
HYCPK24636

> <well>
B10

> <supplier_cmpd_name>
(S)-Tedizolid

> <ctcr_id>
16005

> <supplier_cmpd_id>
HY-14855A

> <smiles>
Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](CO)OC4=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(S)-TR 700","(S)-DA 7157",HY-14855A,(S)-Tedizolid,(S)-Tedizolid}

> <pdid>
PD012720

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 F   0  0
   -6.5002    3.7446    0.0000 N   0  0
   -6.6381    5.2255    0.0000 C   0  0
   -8.1053    5.5373    0.0000 C   0  0  2  0  0  0
   -8.7118    6.9073    0.0000 C   0  0
   -7.8279    8.1202    0.0000 O   0  0
   -8.4355    9.4926    0.0000 P   0  0
   -7.5521   10.7048    0.0000 O   0  0
   -9.9270    9.6520    0.0000 O   0  0
   -9.0434   10.8639    0.0000 O   0  0
   -8.8553    4.2383    0.0000 O   0  0
   -7.8516    3.1236    0.0000 C   0  0
   -8.1547    1.6545    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 20  1  0
 30 31  2  0
M  END
> <name>
CCI_2022

> <id>
31024

> <plate>
HYCPK24636

> <well>
B4

> <supplier_cmpd_name>
Tedizolid (phosphate)

> <ctcr_id>
14473

> <supplier_cmpd_id>
HY-14855B

> <smiles>
Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](COP(=O)(O)O)OC4=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TR-701FA,HY-14855B,"Tedizolid (phosphate)","Tedizolid (phosphate)"}

> <pdid>
PD009393

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    7.7884    1.5181    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  9  1  0
 17 13  2  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
31025

> <plate>
HYCPK24639

> <well>
L4

> <supplier_cmpd_name>
Derenofylline

> <ctcr_id>
15063

> <supplier_cmpd_id>
HY-14858

> <smiles>
O[C@@H]1CC[C@H](CC1)Nc2nc(nc3[nH]ccc23)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SLV 320",HY-14858,Derenofylline,Derenofylline}

> <pdid>
PD021751

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
  -10.3804   -1.5268    0.0000 C   0  0
   -9.0844   -0.7715    0.0000 C   0  0
   -9.0906    0.7285    0.0000 C   0  0
   -7.7947    1.4839    0.0000 C   0  0
   -6.4926    0.7393    0.0000 C   0  0
   -5.1966    1.4946    0.0000 C   0  0
   -5.1997    2.9955    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0  2  0  0  0
   -2.6074    6.0025    0.0000 O   0  0
   -5.2059    5.9987    0.0000 C   0  0
   -5.2090    7.4996    0.0000 C   0  0
   -3.9086    6.7520    0.0000 C   0  0
   -3.9113    8.2518    0.0000 C   0  0
   -6.5099    8.2481    0.0000 C   0  0
   -7.8078    7.4963    0.0000 C   0  0
   -9.1079    8.2444    0.0000 C   0  0
  -10.4059    7.4925    0.0000 F   0  0
   -9.1101    9.7444    0.0000 C   0  0
   -7.8121   10.4963    0.0000 C   0  0
   -7.5028   11.9632    0.0000 C   0  0
   -6.0112   12.1221    0.0000 C   0  0
   -5.3992   10.7527    0.0000 O   0  0
   -6.5120    9.7481    0.0000 C   0  0
   -2.5777    4.4894    0.0000 C   0  0
   -1.2806    5.2427    0.0000 F   0  0
   -1.2766    3.7429    0.0000 F   0  0
   -2.5734    2.9894    0.0000 F   0  0
   -3.8945    0.7500    0.0000 C   0  0
   -3.8883   -0.7500    0.0000 C   0  0
   -5.1843   -1.5054    0.0000 C   0  0
   -6.4864   -0.7607    0.0000 C   0  0
   -7.7823   -1.5161    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 15  1  0
 24 20  2  0
  9 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  6 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  5  1  0
 32 33  2  0
 33  2  1  0
M  END
> <name>
CCI_2022

> <id>
31026

> <plate>
HYCPK24639

> <well>
J22

> <supplier_cmpd_name>
Mapracorat

> <ctcr_id>
15039

> <supplier_cmpd_id>
HY-14864

> <smiles>
Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4CCOc34)C(F)(F)F)cccc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZK-245186,BOL-303242X,HY-14864,Mapracorat,Mapracorat}

> <pdid>
PD058726

> <targets>
{Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    7.7794  -12.0195    0.0000 S   0  0
    9.0769  -12.7722    0.0000 O   0  0
    7.7766  -13.5195    0.0000 O   0  0
    6.4791  -12.7673    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 21 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
31027

> <plate>
HYCPK24639

> <well>
J18

> <supplier_cmpd_name>
Selexipag

> <ctcr_id>
11209

> <supplier_cmpd_id>
HY-14870

> <smiles>
CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)c1cnc(c(n1)c1ccccc1)c1ccccc1

> <pd_targets>
{PTGIR,PTGDR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{PTGIR}

> <broad_moa>
{"IP1 prostacyclin receptor agonist","platelet aggregation inhibitor"}

> <synonyms>
{Selexipag,475086-01-2,475086012,NS-304,NS304,Uptravi,ACT-293987,ACT293987,"NS 304",UNII-5EXC0E384L,UNII5EXC0E384L,"ACT 293987",5EXC0E384L,NS-304;ACT-293987,NS304;ACT293987,"Selexipag (USAN:INN)","Upt
ravi (TN)",NS-304(Selexipag),NS304(Selexipag),Selexipag(NS-304),Selexipag(NS304),"Selexipag (JAN/USAN/INN)",SCHEMBL674122,CHEMB,T3216}

> <pdid>
PD008958

> <targets>
{Prostacyclin receptor,Prostaglandin Receptor}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{9913767}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.3222   -3.0635    0.0000 C   0  0
    8.8147   -2.9143    0.0000 C   0  0
    9.6903   -4.1323    0.0000 C   0  0
    9.0732   -5.4995    0.0000 C   0  0
    7.5807   -5.6488    0.0000 C   0  0
    6.7052   -4.4308    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
31028

> <plate>
HYCPK24643

> <well>
H5

> <supplier_cmpd_name>
Tideglusib

> <ctcr_id>
2398

> <supplier_cmpd_id>
HY-14872

> <smiles>
O=C1SN(C(=O)N1Cc2ccccc2)c3cccc4ccccc34

> <pd_targets>
{GSK3B,REP}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)","Anti-infective targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Glycogen synthase kinase (GSK) family","Corona
virus (CoV) proteins","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-2 Infection","SARS-CoV-1 Genome Replication and Transcription","SARS-CoV-2 Genome Replication and Transcription","R
eplication of the SARS-CoV-1 genome","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{Tideglusib(NP-031112),Tideglusib(NP031112),Tideglusib,865854-05-3,865854053,NP031112,NP-12,NP12,"4-Benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione","4Benzyl2(naphthalen1yl)1,2,4thiadiazoli
dine3,5dione",UNII-Q747Y6TT42,UNIIQ747Y6TT42,"NP 031112",NP-031112,Q747Y6TT42,"1,2,4-Thiadiazolidine-3,5-dione, 2-(1-naphthalenyl)-4-(phenylmethyl)-","1,2,4Thiadiazolidine3,5dione, 2(1naphthalenyl)4(p
henylmethyl)",T3067,S2823}

> <pdid>
PD012719

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{11313622}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -4.5296   -1.3656    0.0000 C   0  0
   -5.9179   -1.0203    0.0000 C   0  0
   -6.3892    0.2004    0.0000 C   0  0
   -4.9727    0.6824    0.0000 C   0  0
   -4.1975    1.9675    0.0000 C   0  0
   -4.9220    3.2819    0.0000 C   0  0
   -4.1472    4.5663    0.0000 O   0  0
   -6.4217    3.3112    0.0000 O   0  0
   -5.7426    1.7159    0.0000 C   0  0
   -4.3315    1.4423    0.0000 C   0  0
   -7.9761    0.3020    0.0000 C   0  0
   -6.8868   -0.1340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16  4  1  0
 16 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 28 18  1  0
 21 29  1  0
 29 30  1  0
 30 18  1  0
M  END
> <name>
CCI_2022

> <id>
31029

> <plate>
HYCPK24639

> <well>
J16

> <supplier_cmpd_name>
Tonapofylline

> <ctcr_id>
15037

> <supplier_cmpd_id>
HY-14873

> <smiles>
CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C34CCC(CCC(=O)O)(CC3)CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BG 9928",HY-14873,Tonapofylline,Tonapofylline}

> <pdid>
PD049725

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8978   -2.2504    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8092   -4.6676    0.0000 C   0  0
   -6.2798   -4.9368    0.0000 C   0  0
   -6.7828   -6.3500    0.0000 C   0  0
   -5.8105   -7.4922    0.0000 N   0  0
   -4.3352   -7.2212    0.0000 C   0  0
   -3.8322   -5.8081    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
31030

> <plate>
HYCPK24634

> <well>
D21

> <supplier_cmpd_name>
Topiroxostat

> <ctcr_id>
11202

> <supplier_cmpd_id>
HY-14874

> <smiles>
N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1

> <pd_targets>
{XDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q15725832,Topiroxostat,577778-58-6,577778586,"FYX 051",FYX-051,FYX051,"4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE","4(5PYRIDIN4YL1H1,2,4TRIAZOL3YL)PYRIDINE2CARBONITRILE",UNII-0J8
77412JV,UNII0J877412JV,"2-Pyridinecarbonitrile, 4-(5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl)-","2Pyridinecarbonitrile, 4(5(4pyridinyl)1H1,2,4triazol3yl)",5-(2-cyano-4-pyridyl)-3-(4-pyridyl)-1,5(2cyano4py
ridyl)3(4pyridyl)1,T2397}

> <pdid>
PD008500

> <targets>
{XO,Cytochrome P450,Xanthine Oxidase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5288320}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5919    1.5012    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.7956   -2.6322    0.0000 C   0  0
   -6.2821   -2.4315    0.0000 C   0  0
   -6.8516   -1.0439    0.0000 C   0  0
   -8.3385   -0.8401    0.0000 O   0  0
   -8.9061    0.5484    0.0000 C   0  0
   -5.9346    0.1432    0.0000 C   0  0
   -4.4481   -0.0574    0.0000 C   0  0
   -3.5307    1.1294    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.5517   -0.8722    0.0000 O   0  0
    7.5554   -1.9869    0.0000 N   0  0
    6.8054   -3.2859    0.0000 C   0  0
    7.4155   -4.6562    0.0000 C   0  0
    5.3382   -2.9741    0.0000 N   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  5  1  0
 15 10  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 16  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 25  2  0
M  END
> <name>
CCI_2022

> <id>
31031

> <plate>
HYCPK24639

> <well>
J12

> <supplier_cmpd_name>
Verucerfont

> <ctcr_id>
15035

> <supplier_cmpd_id>
HY-14875

> <smiles>
CC[C@H](Nc1cc(C)nc2c(c(C)nn12)c3ccc(OC)cc3C)c4onc(C)n4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK561679,HY-14875,Verucerfont,Verucerfont}

> <pdid>
PD058599

> <targets>
{CRFR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 50 54  0  0  1  0            999 V2000
    7.8479  -16.2693    0.0000 C   0  0
    8.4261  -14.8852    0.0000 C   0  0
    7.5168  -13.6912    0.0000 C   0  0
    8.0954  -12.3064    0.0000 C   0  0
    7.1861  -11.1123    0.0000 O   0  0
    7.7646   -9.7275    0.0000 C   0  0
    6.8553   -8.5335    0.0000 C   0  0
    7.4338   -7.1486    0.0000 O   0  0
    6.5245   -5.9546    0.0000 C   0  0
    7.1007   -4.5697    0.0000 C   0  0
    6.1895   -3.3782    0.0000 C   0  0
    4.7019   -3.5716    0.0000 C   0  0
    4.1258   -4.9566    0.0000 C   0  0
    5.0370   -6.1481    0.0000 C   0  0
    3.7883   -2.3810    0.0000 C   0  0
    4.3623   -0.9951    0.0000 C   0  0
    3.4492    0.1949    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 N   0  0
    2.4473    2.4517    0.0000 C   0  0
    2.0569    3.9008    0.0000 C   0  0
    3.1154    4.9636    0.0000 C   0  0
    0.6073    4.2865    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011   -2.5768    0.0000 C   0  0
   -2.4473   -2.4517    0.0000 C   0  0
   -3.8969   -2.0659    0.0000 O   0  0
   -2.0569   -3.9008    0.0000 N   0  0
   -3.1160   -4.9642    0.0000 C   0  0
   -2.7278   -6.4132    0.0000 C   0  0
   -3.7885   -7.4738    0.0000 C   0  0
   -5.2374   -7.0856    0.0000 C   0  0
   -5.6256   -5.6367    0.0000 C   0  0
   -4.5649   -4.5760    0.0000 C   0  0
   -6.3000   -8.1454    0.0000 S   0  0  1  0  0  0
   -7.7483   -7.7548    0.0000 O   0  0
   -5.9145   -9.5959    0.0000 C   0  0
   -6.9771  -10.6557    0.0000 C   0  0
   -8.4424  -10.4006    0.0000 C   0  0
   -9.1279  -11.7348    0.0000 N   0  0
   -8.0709  -12.7990    0.0000 C   0  0
   -6.7320  -12.1226    0.0000 N   0  0
   -5.3957  -12.7998    0.0000 C   0  0
   -5.3128  -14.2984    0.0000 C   0  0
   -3.9748  -14.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 18  1  0
 29 30  2  0
 30 15  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  6
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 43  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <name>
CCI_2022

> <id>
31032

> <plate>
HYCPK24637

> <well>
B4

> <supplier_cmpd_name>
Cenicriviroc

> <ctcr_id>
14640

> <supplier_cmpd_id>
HY-14882

> <smiles>
CCCCOCCOc1ccc(cc1)c2ccc3N(CC(C)C)CCC\C(=C/c3c2)\C(=O)Nc4ccc(cc4)[S@@](=O)Cc5cncn5CCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TAK-652,TBR-652,HY-14882,Cenicriviroc,Cenicriviroc}

> <pdid>
PD050316

> <targets>
{CCR,HIV}

> <classes>
{Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   13.2143    8.9808    0.0000 C   0  0
   13.3572    7.4877    0.0000 N   0  0
   14.7219    6.8652    0.0000 C   0  0
   12.1353    6.6161    0.0000 C   0  0
   10.7706    7.2386    0.0000 O   0  0
   12.2779    5.1247    0.0000 C   0  0  2  0  0  0
   13.5656    4.3553    0.0000 C   0  0
   13.2317    2.8930    0.0000 C   0  0
   11.7378    2.7585    0.0000 C   0  0
   11.1696    4.1330    0.0000 N   0  0
    9.7057    4.4640    0.0000 C   0  0
    9.2612    5.8966    0.0000 O   0  0
    8.6864    3.3624    0.0000 N   0  0
    7.2226    3.6934    0.0000 C   0  0
    6.2033    2.5918    0.0000 C   0  0
    6.6503    1.1600    0.0000 C   0  0
    5.6339    0.0569    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7233    1.8175    0.0000 C   0  0
    4.7397    2.9206    0.0000 C   0  0
    4.2927    4.3524    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  6  4  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 24  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
31033

> <plate>
HYCPK24639

> <well>
J8

> <supplier_cmpd_name>
Fedovapagon

> <ctcr_id>
15043

> <supplier_cmpd_id>
HY-14887

> <smiles>
CN(C)C(=O)[C@@H]1CCCN1C(=O)NCc2ccc(cc2C)C(=O)N3CCCCc4ccccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14887,Fedovapagon,Fedovapagon}

> <pdid>
PD016421

> <targets>
{Vasopressin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -2.5497    4.4223    0.0000 S   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -1.7928    8.3210    0.0000 N   0  0
   -2.5383    9.6227    0.0000 C   0  0
   -1.7838   10.9191    0.0000 C   0  0
   -0.2838   10.9139    0.0000 O   0  0
    0.4617    9.6123    0.0000 C   0  0
   -0.2928    8.3159    0.0000 C   0  0
    6.3933    3.5811    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12  6  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
31034

> <plate>
HYCPK24635

> <well>
L15

> <supplier_cmpd_name>
Fabomotizole (hydrochloride)

> <ctcr_id>
11269

> <supplier_cmpd_id>
HY-14895A

> <smiles>
CCOc1cc2c(cc1)nc([nH]2)SCCN1CCOCC1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{anxiolytic}

> <synonyms>
{"Afobazole hydrochloride",173352-39-1,173352391,"Fabomotizole hydrochloride",UNII-HDO6HX6NZU,UNIIHDO6HX6NZU,"Afobazol HCl","Fabomotizole (hydrochloride)",HDO6HX6NZU,Aphobazole,Afobazol,Fabomotizole?h
ydrochloride,"CM 346 HCl","CM-346 HCl","CM346 HCl",DTXSID50938369,B,T4093}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9862936}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  3
   -2.5981    1.5000    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 N   0  0
   -0.7464   -5.2884    0.0000 O   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.2149   -3.8587    0.0000 N   0  0
    1.6377   -6.4987    0.0000 C   0  0
    1.1355   -7.9069    0.0000 C   0  0
    2.1078   -9.0491    0.0000 C   0  0
    1.6048  -10.4622    0.0000 O   0  0
    3.5831   -8.7781    0.0000 C   0  0
    4.5554   -9.9203    0.0000 O   0  0
    4.0861   -7.3650    0.0000 C   0  0
    3.1138   -6.2228    0.0000 C   0  0
    5.5617   -7.0909    0.0000 N   0  3
    6.0627   -5.6770    0.0000 O   0  0
    6.5360   -8.2314    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 17  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
M  CHG  4   7   1   8  -1  25   1  27  -1
M  END
> <name>
CCI_2022

> <id>
31035

> <plate>
HYCPK24640

> <well>
M20

> <supplier_cmpd_name>
Opicapone

> <ctcr_id>
15231

> <supplier_cmpd_id>
HY-14896

> <smiles>
Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1c2noc(n2)c3cc(O)c(O)c(c3)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BIA 9-1067",HY-14896,Opicapone,Opicapone}

> <pdid>
PD073883

> <targets>
{COMT}

> <classes>
{Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    6.0162   -7.4132    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.6396   -8.4623    0.0000 O   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.2506    0.5865    0.0000 O   0  0
    3.1277    1.5822    0.0000 C   0  0
    1.7049    1.1075    0.0000 C   0  0
    3.4276    3.0520    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4430   -1.8404    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    6.1718    0.7439    0.0000 C   0  0
    8.5454   -0.3119    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14  6  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  1  1
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
31036

> <plate>
HYCPK24635

> <well>
N5

> <supplier_cmpd_name>
Uridine triacetate

> <ctcr_id>
8368

> <supplier_cmpd_id>
HY-14905

> <smiles>
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N2C=CC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Uridine triacetate",4105-38-8,4105388,Triacetyluridine,"2',3',5'-Tri-O-acetyluridine","2',3',5'TriOacetyluridine",Vistonuridine,"2',3',5'-Triacetyluridine","2',3',5'Triacetyluridine","Uridine 2',3',
5'-triacetate","Uridine 2',3',5'triacetate",Tri-O-acetyluridine,TriOacetyluridine,Xuriden,PN401,"Uridine, 2',3',5'-triacetate","Uridine, 2',3',5'triacetate",UNII-2WP61F175M,UNII2WP61F175M,MF,788948}

> <pdid>
PD009031

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{20058}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    7.7802    3.0211    0.0000 C   0  0
    7.7876    1.5211    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
31037

> <plate>
HYCPK24642

> <well>
K22

> <supplier_cmpd_name>
Verubulin

> <ctcr_id>
15451

> <supplier_cmpd_id>
HY-14907

> <smiles>
COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MPC 6827",HY-14907,Verubulin,Verubulin}

> <pdid>
PD069497

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 F   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 N   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1855   -6.0062    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 C   0  0
   -7.9195   -7.4968    0.0000 C   0  0
   -9.3862   -7.8110    0.0000 C   0  0
  -10.1383   -6.5131    0.0000 C   0  0
   -9.1364   -5.3968    0.0000 C   0  0
   -6.7990   -8.4912    0.0000 C   0  0
   -7.0993   -9.9608    0.0000 O   0  0
   -5.3759   -8.0169    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 13 25  1  0
 25 26  2  0
 26  9  1  0
M  END
> <name>
CCI_2022

> <id>
31038

> <plate>
HYCPK24637

> <well>
B6

> <supplier_cmpd_name>
Vidofludimus

> <ctcr_id>
11743

> <supplier_cmpd_id>
HY-14908

> <smiles>
COc1cccc(c1)c1cc(F)c(NC(=O)C2=C(CCC2)C(=O)O)cc1

> <pd_targets>
{DHODH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase biosynthesis","Pyrimidine biosynthesis"}

> <broad_targets>
{IL17A}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor"}

> <synonyms>
{Vidofludimus,717824-30-1,717824301,4SC-101,4SC101,SC12267,UNII-8Y1PJ3VG81,UNII8Y1PJ3VG81,"SC 12267",8Y1PJ3VG81,CHEMBL197194,IMU-838,IMU838,4sc-101;SC12267,4sc101;SC12267,"Vidofludimus(4SC-101; SC1226
7)","Vidofludimus(4SC101; SC12267)",SC-12267,"Vidofludimus (INN)",SCHEMBL247888,GTPL9860,BDBM16111,DTXSID50431325,EX-A546,EXA546,IMU-83,IMU83,T2601}

> <pdid>
PD012716

> <targets>
{Human DHODH,Dihydroorotate Dehydrogenase,DNA/RNA Synthesis,Interleukin Related}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9820008}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.1651   -0.2500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 O   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    3.8971   -5.2500    0.0000 C   0  0
    5.1962   -6.0000    0.0000 C   0  0
    6.4952   -5.2500    0.0000 C   0  0
    7.7942   -6.0000    0.0000 O   0  0
    6.4952   -3.7500    0.0000 C   0  0
    6.4598   -2.2504    0.0000 C   0  0
    7.7763   -4.5303    0.0000 C   0  0
    5.1962   -7.5008    0.0000 C   0  0
    5.1962   -9.0008    0.0000 N   0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5981   -0.5000    0.0000 C   0  0
   -5.1781    0.0304    0.0000 C   0  0
   -3.8619   -2.2496    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4651    0.4990    0.0000 O   0  0
   -2.5985   -1.0004    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 19  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  3  0
 20 30  1  1
 16 31  1  1
  8 32  1  0
  8 33  1  0
  5 34  1  1
 34 35  2  0
 34 36  1  0
M  END
> <name>
CCI_2022

> <id>
31039

> <plate>
HYCPK24643

> <well>
M20

> <supplier_cmpd_name>
Bardoxolone

> <ctcr_id>
13475

> <supplier_cmpd_id>
HY-14909

> <smiles>
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C1[C@]2(CC[C@@H]2[C@@]1(C=C(C(=O)C2(C)C)C#N)C)C)(C)C)C(=O)O

> <pd_targets>
{KEAP1,PPARG,NOS2}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 gro
up C member 3"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Kelch-like proteins","Nuclear hormone receptors","L-Arginine turnover","1C. Peroxisome proliferator-activated receptors","Nitric oxide synthases"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,"Adaptive Immune System","RNA Polymerase II Transcription","Infectious disease","Class I MHC mediated antigen processing & presentation","Gen
eric Transcription Pathway","Infection with Mycobacterium tuberculosis","Antigen processing: Ubiquitination & Proteasome degradation","Transcriptional Regulation by MECP2","Response of Mtb to phagocyt
osis","MECP2 regulates transcription factors","Suppression of phagosomal maturation","Inhibition of nitric oxide production"}

> <broad_targets>
{NOS2,PPARG}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{Bardoxolone,CDDO,218600-44-3,218600443,"RTA 401",RTA-401,RTA401,"2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid","2cyano3,12dioxooleana1,9(11)dien28oic acid",UNII-7HT68L8941,UNII7HT68L8941,7HT68L8
941,C31H41NO4,NSC711193,"bardoxolone RTA 401","Bardoxolone (USAN/INN)","Bardoxolone (USAN:INN)",cc-370,cc370,SCHEMBL954253,GTPL,T2915}

> <pdid>
PD012715

> <targets>
{Nrf2,Keap1-Nrf2}

> <classes>
{Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{400010}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    0.9255    6.6137    0.0000 O   0  0
    2.4129    6.4199    0.0000 C   0  0
    2.9890    5.0368    0.0000 C   0  0
    4.4475    4.6864    0.0000 C   0  0
    4.5650    3.1911    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.2051    3.7579    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
  9 17  1  0
 17 18  2  3
 18  7  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
  6 23  1  0
 23  3  1  0
M  END
> <name>
CCI_2022

> <id>
31040

> <plate>
HYCPK24640

> <well>
C11

> <supplier_cmpd_name>
Lificiguat

> <ctcr_id>
12684

> <supplier_cmpd_id>
HY-14927

> <smiles>
OCC1=CC=C(C2=NN(CC3=CC=CC=C3)C4=C2C=CC=C4)O1

> <pd_targets>
{HIF1A,HSD17B10,NFO,ALOX15,BLM,HPGD,GMNN,KDM4E,CYP2C19,TP53,NFKB1,PMP22,FFP,CHRM1,CYP3A4,CYP2D6,CYP2C9,PDE5A,ALDH1A1,LMNA,MAPT,NS1,GFER,TGR,CYP1A2,EPAS1,CREBBP,EP300,GUCY1A2,GUCY1B1,GUCY1A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Other nuclear protein",Oxidoreductase,Hydrolase,Eraser,"Cytochrome P450",Tra
nsferase,"Family A G protein-coupled receptor",Phosphodiesterase,Writer,Lyase,"Lysine demethylase","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Phos
phodiesterase 5","Cytochrome P450 family 1","Histone acetyltransferase","Guanylate cyclase","Jumonji domain-containing","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 3A","Cy
tochrome P450 family 2D","Phosphodiesterase 5A","Cytochrome P450 family 1A","p300/CBP family","Soluble guanylate cyclase","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 3A4","Cytochr
ome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","Catalytic receptors",Lipoxygenases,"Pros
taglandin synthases","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP3 family",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","
CYP1 family","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"DNA Repair","Cell Cycle","Immune System","Developmental Biology","Signal Transduction",Hemostasis,"Neuronal System","Protein localization","Cellul
ar responses to stress","Metabolism of amino acids and derivatives","Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Biological oxidations","Cell Cycle Checkpoints","Cytokine Signaling
 in Immune system","Nervous system development","Signaling by GPCR","Platelet homeostasis","Transmission across Chemical Synapses","Mitochondrial protein import","Cellular response to hypoxia","Branch
ed-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds"
,"G1/S DNA Damage Checkpoints","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Nitric oxide stimulates guanylate cyclase","M Phase",
"Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","HDR through Homologous 
Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Cytochrome P450 - arranged by substrate type","p53-Dependent G1/S DNA damage checkpoint","In
terleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","cGMP effects","Ethanol oxidation","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Biosynt
hesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex",Xenobiotics,"p53-Dependent G1 DNA Damage Response","
Interleukin-1 signaling","Amine ligand-binding receptors","Biosynthesis of maresins","Mitotic Anaphase","Post NMDA receptor activation events","Biosynthesis of DPAn-3-derived protectins and resolvins"
,"Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like 
SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and s
trand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GUCY1A2,GUCY1A3,GUCY1B3,HIF1A}

> <broad_moa>
{"guanylyl cyclase activator"}

> <synonyms>
{"YC1 compound",yc-1,yc1,Lificiguat,170632-47-0,170632470,"YC 1",3-(5'-Hydroxymethyl-2'-furyl)-1-benzylindazole,3(5'Hydroxymethyl2'furyl)1benzylindazole,(5-(1-benzyl-1H-indazol-3-yl)furan-2-yl)methano
l,(5(1benzyl1Hindazol3yl)furan2yl)methanol,UNII-515CC1WPTE,UNII515CC1WPTE,154453-18-6,154453186,515CC1WPTE,CHEMBL333985,(5-(1-benzylindazol-3-yl)furan-2-yl)methanol,(5(1benzylindazol3yl)furan2yl)metha
nol,T4381}

> <pdid>
PD002590

> <targets>
{sGC,HIF-1¦Á,Guanylate Cyclase}

> <classes>
{Angiogenesis,GPCR/G Protein}

> <pubchem_cids>
{5712}

$$$$
CCI_2022
  SciTegic11012413012D

 39 40  0  0  0  0            999 V2000
   16.6844   -0.8192    0.0000 Cl  0  0
   14.1844   -0.8192    0.0000 Cl  0  0
    6.5135    3.7416    0.0000 C   0  0
    5.2121    2.9956    0.0000 C   0  0
    5.2066    1.4948    0.0000 C   0  0
    3.9046    0.7483    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.2250    6.6252    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8818    2.5601    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8919   -5.2533    0.0000 S   0  0
    2.5915   -6.0008    0.0000 O   0  0
    2.5942   -4.5010    0.0000 O   0  0
    5.1900   -6.0066    0.0000 N   0  0
    5.1867   -7.5066    0.0000 C   0  0
    6.4841   -8.2595    0.0000 C   0  0
    7.7848   -7.5124    0.0000 N   0  0
    9.0844   -8.2630    0.0000 C   0  0
   10.3847   -7.5136    0.0000 C   0  0
   11.6837   -8.2638    0.0000 O   0  0
    7.7881   -6.0124    0.0000 C   0  0
    6.4907   -5.2595    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 15  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 13  1  0
 10 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 39 31  1  0
M  END
> <name>
CCI_2022

> <id>
31041

> <plate>
HYCPK24634

> <well>
F3

> <supplier_cmpd_name>
Mirodenafil (dihydrochloride)

> <ctcr_id>
14123

> <supplier_cmpd_id>
HY-14930A

> <smiles>
Cl.Cl.CCCOc1ccc(cc1C2=Nc3c(CCC)cn(CC)c3C(=O)N2)S(=O)(=O)N4CCN(CCO)CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SK-3530 dihydrochloride",HY-14930A,"Mirodenafil (dihydrochloride)","Mirodenafil (dihydrochloride)"}

> <pdid>
PD058979

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -6.9650    8.6133    0.0000 C   0  0
   -6.1814    9.8924    0.0000 N   0  0
   -8.4653    8.6529    0.0000 N   0  0
   -9.1820    9.9716    0.0000 O   0  0
  -10.6815   10.0111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
31042

> <plate>
HYCPK24636

> <well>
N10

> <supplier_cmpd_name>
Pafuramidine

> <ctcr_id>
14584

> <supplier_cmpd_id>
HY-14932

> <smiles>
CONC(=N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(=N)NOC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DB289,HY-14932,Pafuramidine,Pafuramidine}

> <pdid>
PD062350

> <targets>
{Antibiotic,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -9.5909   -0.3423    0.0000 O   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -7.8997   -2.8201    0.0000 F   0  0
   -5.7538   -1.3554    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  2  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
M  END
> <name>
CCI_2022

> <id>
31043

> <plate>
HYCPK24645

> <well>
L6

> <supplier_cmpd_name>
Prinaberel

> <ctcr_id>
15831

> <supplier_cmpd_id>
HY-14933

> <smiles>
Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ERB-041,HY-14933,Prinaberel,Prinaberel}

> <pdid>
PD006361

> <targets>
{Apoptosis,Estrogen Receptor/ERR,Wnt}

> <classes>
{Apoptosis,Others,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
   -3.8976   -0.7465    0.0000 O   0  0
   -2.6028   -2.9995    0.0000 C   0  0
   -3.9018   -3.7497    0.0000 C   0  0
   -3.9017   -5.2497    0.0000 C   0  0
   -2.6026   -5.9996    0.0000 N   0  0
   -2.5994   -7.5004    0.0000 C   0  0
   -1.2986   -8.2489    0.0000 C   0  0
   -1.2954   -9.7497    0.0000 C   0  0
    0.0037  -10.4997    0.0000 C   0  0
    0.0038  -11.9997    0.0000 C   0  0
   -1.2952  -12.7498    0.0000 C   0  0
   -1.2951  -14.2498    0.0000 F   0  0
   -2.5943  -11.9999    0.0000 C   0  0
   -2.5944  -10.4999    0.0000 C   0  0
   -1.3036   -5.2495    0.0000 C   0  0
   -1.3037   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 13 23  1  0
 23 24  1  0
 24 10  1  0
  7 25  2  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
31044

> <plate>
HYCPK24636

> <well>
J20

> <supplier_cmpd_name>
Volinanserin

> <ctcr_id>
14552

> <supplier_cmpd_id>
HY-14940

> <smiles>
COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MDL100907,"M 100907",HY-14940,Volinanserin,Volinanserin}

> <pdid>
PD016866

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    1.3964  -29.1408    0.0000 C   0  0
    2.2817  -27.9299    0.0000 C   0  0
    1.6763  -26.5566    0.0000 C   0  0
    2.5621  -25.3451    0.0000 C   0  0
    1.9567  -23.9718    0.0000 C   0  0
    2.8425  -22.7603    0.0000 C   0  0
    2.2371  -21.3870    0.0000 C   0  0
    3.1230  -20.1755    0.0000 C   0  0
    2.5175  -18.8022    0.0000 C   0  0
    3.4034  -17.5907    0.0000 C   0  0
    2.7979  -16.2174    0.0000 C   0  0
    3.6838  -15.0058    0.0000 C   0  0
    3.0783  -13.6326    0.0000 C   0  0
    3.9642  -12.4210    0.0000 C   0  0
    3.3587  -11.0477    0.0000 C   0  0
    4.2446   -9.8362    0.0000 C   0  0
    3.6392   -8.4629    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 22  1  0
 27 28  1  6
 24 29  1  1
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 29  1  0
 34 35  2  0
 32 36  1  0
M  END
> <name>
CCI_2022

> <id>
31045

> <plate>
HYCPK24635

> <well>
K14

> <supplier_cmpd_name>
Elacytarabine

> <ctcr_id>
14389

> <supplier_cmpd_id>
HY-14941

> <smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CP 4055",HY-14941,Elacytarabine,Elacytarabine}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    9.2971    4.6579    0.0000 C   0  0
    8.0391    3.8409    0.0000 O   0  0
    8.1168    2.3421    0.0000 C   0  0
    9.4532    1.6608    0.0000 O   0  0
    6.8582    1.5246    0.0000 C   0  0
    6.9359    0.0258    0.0000 C   0  0  2  0  0  0
    5.5999    0.7078    0.0000 O   0  0
    8.2730   -0.6559    0.0000 C   0  0
    9.5324    0.1605    0.0000 C   0  0
   10.8695   -0.5212    0.0000 C   0  0
   12.1289    0.2951    0.0000 C   0  0
   13.3872    1.1116    0.0000 C   0  0
   12.0512    1.7931    0.0000 C   0  0
   13.4653   -0.3862    0.0000 O   0  0
    5.6765   -0.7905    0.0000 C   0  0
    5.7542   -2.2885    0.0000 O   0  0
    4.3394   -0.1088    0.0000 O   0  0
    3.0821   -0.9238    0.0000 C   0  0  1  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    3.5155    4.5031    0.0000 O   0  0
    2.8046    5.8240    0.0000 C   0  0
    1.3287    5.5562    0.0000 O   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.2172   -2.9891    0.0000 C   0  0
   -0.0039   -3.8711    0.0000 C   0  0
    1.2099   -2.9897    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.5613   -2.8152    0.0000 C   0  0
    3.0088   -2.4220    0.0000 C   0  0
    4.1745   -3.3632    0.0000 O   0  0
    3.9429   -4.8452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  1
 35 19  1  0
 35 31  1  0
 35 36  1  0
 36 37  2  3
 37 18  1  0
 37 38  1  0
 38 39  1  0
M  END
> <name>
CCI_2022

> <id>
31046

> <plate>
HYCPK24645

> <well>
E14

> <supplier_cmpd_name>
Homoharringtonine

> <ctcr_id>
4036

> <supplier_cmpd_id>
HY-14944

> <smiles>
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC

> <pd_targets>
{RPL3,HTT,RORC,LEF,CYP3A4}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Cytochrome P450","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 3","Nuclear hormon
e receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Signaling by ROBO receptors","Regulation of expression of SLITs and ROBOs","Gene expression (Transcription)",Disease,Metabolism,"
RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediator
s (SPMs)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Regulation of MECP2 expression and act
ivity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{RPL3}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{homoharringtonine,"Omacetaxine mepesuccinate",Synribo,26833-87-4,26833874,Ceflatonin,Myelostat,CGX-635,CGX635,(-)-homoharringtonine,()homoharringtonine,Omapro,NSC-141633,NSC141633,UNII-6FG8041S5B,UNI
I6FG8041S5B,CHEBI:71019,C29H39NO9,"(2'R,3S,4S,5R)-(-)-homoharringtonine","(2'R,3S,4S,5R)()homoharringtonine",6FG8041S5B,NSC,T3380,758253,1416,SAM001246822,Homoharringtonine,CPD000469230}

> <pdid>
PD003333

> <targets>
{STAT3,STAT}

> <classes>
{Protein synthesis inhibitor,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{285033}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
M  END
> <name>
CCI_2022

> <id>
31047

> <plate>
HYCPK24635

> <well>
K18

> <supplier_cmpd_name>
Amifampridine

> <ctcr_id>
11368

> <supplier_cmpd_id>
HY-14946

> <smiles>
Nc1ccncc1N

> <pd_targets>
{AMPC,KCNA1,KCNA10,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNA7,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNQ1,KCNQ2,K
CNQ3,KCNQ4,KCNQ5,KCNS1,KCNS2,KCNS3,KCNV1,KCNV2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Voltage gated Potassium channels"}

> <broad_targets>
{}

> <broad_moa>
{"potassium channel blocker"}

> <synonyms>
{"3,4-DIAMINOPYRIDINE","3,4DIAMINOPYRIDINE",54-96-6,54966,"pyridine-3,4-diamine","pyridine3,4diamine",Amifampridine,"3,4-Pyridinediamine","3,4Pyridinediamine","3,4-DAP","3,4DAP",Firdapse,"4,5-Diaminop
yridine","4,5Diaminopyridine","Diamino-3,4 pyridine","Diamino3,4 pyridine",SC10,Zenas,"Pyridine, 3,4-diamino-","Pyridine, 3,4diamino",UNII-RU4S6E2G0J,UNIIRU4S6E2G0J,3-amino-4-pyridinylamine,3amino4pyr
idinylamine,MFCD0000640,T4497}

> <pdid>
PD012714

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5918}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    9.0720   -9.7716    0.0000 C   0  0
    9.0765   -8.2716    0.0000 N   0  0
    7.7795   -7.5165    0.0000 C   0  0
    7.7840   -6.0157    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2963   -3.7484    0.0000 F   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0  1  0  0  0
   -2.5954   -3.0078    0.0000 C   0  0
   -1.2915   -5.2556    0.0000 C   0  0
   -2.5886   -6.0091    0.0000 F   0  0
   -1.2877   -6.7556    0.0000 F   0  0
    0.0093   -6.0025    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 23 24  1  0
 24 15  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
31048

> <plate>
HYCPK24642

> <well>
H3

> <supplier_cmpd_name>
Cevipabulin

> <ctcr_id>
15422

> <supplier_cmpd_id>
HY-14949

> <smiles>
CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TTI-237,HY-14949,Cevipabulin,Cevipabulin}

> <pdid>
PD012713

> <targets>
{Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 C   0  0  2  0  0  0
   -9.1017    3.7333    0.0000 N   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -10.3942    1.4790    0.0000 O   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -12.9996    2.9726    0.0000 C   0  0
  -12.9972    1.4726    0.0000 F   0  0
  -14.2999    3.7205    0.0000 C   0  0
  -14.3023    5.2205    0.0000 C   0  0
  -13.0045    5.9726    0.0000 C   0  0
  -11.7042    5.2247    0.0000 C   0  0
  -10.4064    5.9768    0.0000 F   0  0
   -7.7974    1.4868    0.0000 C   0  0
   -9.0950    0.7343    0.0000 O   0  0
   -6.4971    0.7389    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  5  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
 20 32  1  0
 32 33  2  0
 32 34  1  0
 18 35  1  0
 35 36  2  0
 36 15  1  0
M  END
> <name>
CCI_2022

> <id>
31049

> <plate>
HYCPK24642

> <well>
B17

> <supplier_cmpd_name>
Firategrast

> <ctcr_id>
15368

> <supplier_cmpd_id>
HY-14951

> <smiles>
CCOCc1cc(OC)c(c(OC)c1)c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SB 683699",HY-14951,Firategrast,Firategrast}

> <pdid>
PD012712

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    8.9930   -1.4615    0.0000 Cl  0  0
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18  9  1  0
 18 13  2  0
M  END
> <name>
CCI_2022

> <id>
31050

> <plate>
HYCPK24636

> <well>
J22

> <supplier_cmpd_name>
Pardoprunox (hydrochloride)

> <ctcr_id>
16016

> <supplier_cmpd_id>
HY-14958A

> <smiles>
Cl.CN1CCN(CC1)c2cccc3NC(=O)Oc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SLV-308 hydrochloride","DU-126891 hydrochloride",HY-14958A,"Pardoprunox (hydrochloride)","Pardoprunox (hydrochloride)"}

> <pdid>
PD055790

> <targets>
{5-HT Receptor,Adrenergic Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    6.5082   -5.2419    0.0000 C   0  0
    6.5018   -3.7420    0.0000 N   0  0
    7.7978   -2.9868    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.8141    2.0807    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.3947    1.7665    0.0000 C   0  0
   -1.7758    3.1329    0.0000 C   0  0
   -0.2851    2.9666    0.0000 C   0  0  1  0  0  0
    1.1612    2.6174    0.0000 O   0  0
    2.2130    3.6880    0.0000 C   0  0
    1.8114    5.1333    0.0000 C   0  0
    3.6655    3.3136    0.0000 O   0  0
   -0.7499    4.3804    0.0000 C   0  0
   -2.2135    4.7091    0.0000 C   0  0
    0.2662    5.4838    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.0000   -7.5000    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10  7  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 14 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 34 35  2  3
 35 10  1  0
 35 25  1  0
M  END
> <name>
CCI_2022

> <id>
31051

> <plate>
HYCPK24635

> <well>
K20

> <supplier_cmpd_name>
Ulipristal

> <ctcr_id>
7385

> <supplier_cmpd_id>
HY-14959

> <smiles>
CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)=O)[C@@H]4CCC5=CC(=O)CCC5=C24

> <pd_targets>
{PGR,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","FOXO-mediated transcription","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor antagonist"}

> <synonyms>
{"Ulipristal acetate",126784-99-4,126784994,Ella,EllaOne,CDB-2914,CDB2914,"Ulipristal (acetate)","CDB 2914","HRP 2000",UNII-YF7V70N02B,UNIIYF7V70N02B,VA2914,YF7V70N02B,CHEBI:71025,"17-Acetoxy-11-(4-N,
N-dimethylaminophenyl)pregna-4,9-diene-3,20-dione","17Acetoxy11(4N,Ndimethylaminophenyl)pregna4,9diene3,20dione",C30H37NO4,"Ulipristal acetate (U",S3081,Ulipristal}

> <pdid>
PD008619

> <targets>
{Others,Progesterone Receptor}

> <classes>
{Others}

> <pubchem_cids>
{130904}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
    0.0133    5.9950    0.0000 F   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -2.5827    7.5048    0.0000 C   0  0
   -3.8809    8.2579    0.0000 C   0  0
   -3.8788    9.7579    0.0000 O   0  0
   -5.1812    7.5101    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -1.2973   -2.2519    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8902   -5.2570    0.0000 C   0  0
   -5.1877   -6.0097    0.0000 C   0  0
   -6.4883   -5.2624    0.0000 C   0  0
   -6.4914   -3.7624    0.0000 C   0  0
   -5.1939   -3.0097    0.0000 C   0  0
   -5.1970   -1.5097    0.0000 Cl  0  0
   -7.7864   -6.0154    0.0000 C   0  0
   -8.4567   -7.2691    0.0000 C   0  0
   -9.2073   -5.9704    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 23 13  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 37  1  0
 25 40  2  0
 40  8  1  0
M  END
> <name>
CCI_2022

> <id>
31052

> <plate>
HYCPK24640

> <well>
N6

> <supplier_cmpd_name>
Vidupiprant

> <ctcr_id>
15240

> <supplier_cmpd_id>
HY-14973

> <smiles>
CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c3ccc(cc3Cl)C4CC4)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMG 853",HY-14973,Vidupiprant,Vidupiprant}

> <pdid>
PD058829

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    7.6082   -1.1203    0.0000 H   0  3
    5.1082   -1.1203    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 O   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 F   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 F   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21  4  1  0
 21  9  1  0
  7 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
31053

> <plate>
HYCPK24644

> <well>
B21

> <supplier_cmpd_name>
R1487 (Hydrochloride)

> <ctcr_id>
1000

> <supplier_cmpd_id>
HY-14975

> <smiles>
[H+].[Cl-].CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"1487 (SYR1487",449808-64-4,449808644,"R1487 (Hydrochloride)","R1487 HCl",R1487,"R1487 Hydrochloride","R-1487 Hydrochloride",C19H18F2N4O3.HCl,CHEMBL1766582,SCHEMBL20582726,DTXSID60712354,EX-A670,EXA6
70,SYN1101,BCP01963,MFCD18711690,AKOS030622859,CS-5860,CS5860,QC-6149,QC6149,HY-1497,HY1497,SY-R1487,"R1487  (SY-R1487)"}

> <pdid>

> <targets>
{MAPK(p38MAP),"p38 MAPK",Autophagy}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{54580957}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4978   -0.7562    0.0000 N   0  0
    6.4979    0.7438    0.0000 C   0  0
    7.7969    1.4938    0.0000 C   0  0
    9.0959    0.7438    0.0000 C   0  0
    9.0960   -0.7562    0.0000 C   0  0
    7.7969   -1.5062    0.0000 C   0  0
    7.7970   -3.0062    0.0000 C   0  0
    7.8000    2.9947    0.0000 C   0  0
    6.5023    3.7469    0.0000 O   0  0
    9.1008    3.7432    0.0000 N   0  0
    9.1039    5.2441    0.0000 C   0  0
   10.4029    5.9941    0.0000 C   0  0
   10.4030    7.4941    0.0000 C   0  0
    9.1039    8.2442    0.0000 C   0  0
    7.8049    7.4942    0.0000 C   0  0
    7.8049    5.9942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
31054

> <plate>
HYCPK24643

> <well>
F11

> <supplier_cmpd_name>
GSK2334470

> <ctcr_id>
872

> <supplier_cmpd_id>
HY-14981

> <smiles>
CNc1nc(cc(n1)c2ccc3c(N)n[nH]c3c2)N4CC(CCC4C)C(=O)NC5CCCCC5

> <pd_targets>
{AURKA,PDPK1,ROCK1,PIK3CG,AURKB}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Other protein kinase group","AGC protein kinase group","Other protein kinase AUR family","AGC protein kinase PDK1 subfamily","AGC protein kinase DMPK famil
y","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases","Other protein kinases","PDK1 family","DMPK family
",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Aurora kinase (Aur) family","Rho kinase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,"Cell Cycle","RNA Polymerase II Transcription","Nervous system development","Metabolism of lipids",Mitotic,"Generic Transcription 
Pathway","Axon guidance","Phospholipid metabolism","M Phase","Transcriptional Regulation by TP53","Semaphorin interactions","PI Metabolism","Mitotic Metaphase and Anaphase","Regulation of TP53 Activit
y","Sema4D in semaphorin signaling","Synthesis of PIPs at the plasma membrane","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Expression and Degradation",
"Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3652N22,HMS3672E07,HMS3743G15,AKOS026750441,NCGC00387840-02,NCGC0038784002,AK547119,DA-33594,DA33594,FT-0696643,FT0696643,S7087,GSK2334470}

> <pdid>
PD003284

> <targets>
{PDK,PDK-1}

> <classes>
{}

> <pubchem_cids>
{75151153}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.2568   -0.5852    0.0000 C   0  0
    5.6819   -1.0556    0.0000 C   0  0
    5.9881   -2.5249    0.0000 C   0  0
    7.4125   -2.9951    0.0000 O   0  0
    4.8690   -3.5237    0.0000 O   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
    1.6114    3.9772    0.0000 C   0  0
    0.1605    3.6178    0.0000 C   0  0
   -0.8791    4.6991    0.0000 C   0  0
   -0.4626    6.1401    0.0000 C   0  0
    0.9936    6.4999    0.0000 C   0  0
    2.0333    5.4186    0.0000 C   0  0
   -1.5028    7.2219    0.0000 N   0  0
   -2.9738    7.0029    0.0000 C   0  0
   -3.6264    8.3535    0.0000 C   0  0
   -2.5435    9.3915    0.0000 N   0  0
   -1.2217    8.6823    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <name>
CCI_2022

> <id>
31055

> <plate>
HYCPK24633

> <well>
J22

> <supplier_cmpd_name>
N6022

> <ctcr_id>
11825

> <supplier_cmpd_id>
HY-14984

> <smiles>
Cc1c(ccc(c1)C(=O)N)n1c(CCC(=O)O)ccc1c1ccc(cc1)n1ccnc1

> <pd_targets>
{ADH5,CYP2C19}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{ADH5}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{N6022,1208315-24-5,1208315245,N-6022,UNII-80LIU5P95D,UNII80LIU5P95D,"N 6022",80LIU5P95D,CHEMBL1738699,SCHEMBL244480,EX-A343,EXA343,HMS3653J15,HMS3746K09,BCP09367,2573AH,BDBM50354475,s7589,ZINC6615665
4,AKOS030526322,CCG-268815,CCG268815,CS-2034,CS2034,DB12206,SB19680,NCGC00378558-04,NCGC0037855804,AC-33166,AC33166,AK54709,T6901}

> <pdid>
PD010276

> <targets>
{S-nitrosoglutathione reductase (GSNOR),S-nitrosoglutathione reductase (GSNOR),GSNOR}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{44623946}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -9.4568  -15.0896    0.0000 C   0  0
   -9.4986  -13.5902    0.0000 C   0  0
   -8.2208  -12.8030    0.0000 C   0  0
   -8.2627  -11.3027    0.0000 C   0  0
   -6.9849  -10.5155    0.0000 C   0  0
   -7.0268   -9.0153    0.0000 C   0  0
   -5.7490   -8.2281    0.0000 C   0  0
   -5.7908   -6.7279    0.0000 C   0  0
   -4.5130   -5.9407    0.0000 N   0  0
   -4.5549   -4.4404    0.0000 C   0  0
   -3.2771   -3.6532    0.0000 C   0  0
   -3.3190   -2.1530    0.0000 N   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
   -8.3464   -8.3023    0.0000 C   0  0
  -10.8183  -12.8771    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  0
 22 14  1  0
  6 23  1  0
  2 24  1  0
M  END
> <name>
CCI_2022

> <id>
31056

> <plate>
HYCPK24636

> <well>
H21

> <supplier_cmpd_name>
SQ109

> <ctcr_id>
14537

> <supplier_cmpd_id>
HY-14989

> <smiles>
CC(=CCC\C(=C\CNCCNC1C2CC3CC(CC1C3)C2)\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 722041",HY-14989,SQ109,SQ109}

> <pdid>
PD008641

> <targets>
{Antibiotic,Bacterial,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    3.8755    9.7579    0.0000 O   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9493    0.8775    0.0000 C   0  0
   -4.9545    1.9907    0.0000 S   0  0
   -4.2066    3.2900    0.0000 C   0  0
   -4.6722    4.7159    0.0000 C   0  0
   -3.6700    5.8321    0.0000 C   0  0
   -2.2024    5.5223    0.0000 C   0  0
   -1.7368    4.0964    0.0000 C   0  0
   -2.7389    2.9803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  4  1  0
 22  7  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
31057

> <plate>
HYCPK24637

> <well>
B8

> <supplier_cmpd_name>
StemRegenin 1

> <ctcr_id>
818

> <supplier_cmpd_id>
HY-15001

> <smiles>
CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(nc12)c4csc5ccccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor antagonist"}

> <synonyms>
{"StemRegenin 1",1227633-49-9,1227633499,"SetmEegenin 1","StemRegenin 1 (SR1)","Etmregenin 1",4-(2-(2-(benzo(b)thiophen-3-yl)-9-isopropyl-9H-purin-6-ylamino)ethyl)phenol,4(2(2(benzo(b)thiophen3yl)9iso
propyl9Hpurin6ylamino)ethyl)phenol,StemRegenin1,UNII-RNE1V1F9O1,UNIIRNE1V1F9O1,RNE1V1F9O1,SR1,MFCD16987861,4-(2-((2-(1-benzothiophen-3-yl)-9-,4(2((2(1benzothiophen3yl)9,T1831,S2858}

> <pdid>
PD003678

> <targets>
{Others,Aryl Hydrocarbon Receptor}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{46199207}

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9910    2.9386    0.0000 C   0  0
  -14.2948    3.6819    0.0000 N   0  0
  -15.5913    2.9274    0.0000 C   0  0
  -16.8930    3.6729    0.0000 C   0  0
  -16.8982    5.1729    0.0000 N   0  0
  -18.1990    5.9215    0.0000 C   0  0
  -18.2020    7.4215    0.0000 C   0  0
  -15.6017    5.9274    0.0000 C   0  0
  -14.3001    5.1819    0.0000 C   0  0
  -10.3907    2.9543    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -9.0969    3.7133    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 20  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  2  0
 33 15  1  0
 10 34  1  0
 34 35  2  0
 35  7  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38  3  1  0
M  END
> <name>
CCI_2022

> <id>
31058

> <plate>
HYCPK24639

> <well>
B13

> <supplier_cmpd_name>
AST 487

> <ctcr_id>
11980

> <supplier_cmpd_id>
HY-15002

> <smiles>
CNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)cc2)ncn1

> <pd_targets>
{RPS6KA6,STK25,CLK3,BMX,CSK,CSNK1G3,TNIK,TYK2,MAPK9,LIMK1,MAP2K3,MELK,RPS6KA2,MKNK1,ABL1,STK36,PRKCQ,MAPK15,PRKD2,RET,FES,HTR2A,PRKX,CDK4,NEK4,DAPK3,EPHA8,EPHB1,HCK,MAP4K4,LATS1,NEK5,CDK16,PTK2B,RIPK2
,ROS1,SIK1,SRMS,SYK,KIT,MAP2K5,FLT3,AXL,MAP4K5,MKNK2,CDK11A,MYLK2,CLK2,NEK9,PDGFRA,RPS6KA5,SLK,NTRK2,TEK,BRAF,EGFR,JAK1,FGR,LCK,DYRK2,MAP3K6,TAOK3,LATS2,STK38L,CSNK1G1,HIPK2,CDK14,MAP3K20,P2RY14,CSNK1
G2,NTRK3,GSK3A,TYRO3,MAPK14,MAPK11,MAPK12,SRC,TGFBR2,CDK18,CLK1,EPHA3,EPHA4,EIF2AK2,FGFR1,IRAK1,EPHA2,EPHA5,STK4,MAP3K2,GAK,FGFR2,MAPK8,MYO3B,PRKACB,PRKD3,TESK1,STK35,INSR,PRKAA1,DDR2,STK10,ROCK2,MAP3
K1,RIOK2,RIPK4,MAP2K7,LRRK2,ALK,CDK19,MAP4K1,STK3,EPHA6,MAPK10,STK33,FYN,LTK,MAP3K7,CSF1R,FLT1,FLT4,FRK,MAP4K3,RIPK1,FGFR3,ACVR2B,ERN1,PRKACA,CAMK4,CAMKK1,CAMK1,CDK2,CDK3,CSNK1D,MAP3K13,PAK3,ULK2,BLK,
CAMK1D,CAMKK2,CDK8,CIT,CLK4,MYO3A,CDKL2,CDK5,CDK7,NTRK1,KDR,FGFR4,RAF1,ANKK1,ULK1,CDKL5,JAK2,INSRR,CILK1,CSNK1E,NLK,EPHA1,TIE1,MINK1,MAPK13,CDK17,TTK,EPHA7,TNK1,YES1,CDK15,JAK3,TNNI3K,LYN,AURKC,DDR1,M
ERTK,MET,MUSK,MST1R,MATK,CDKL1,ROCK1,MAP3K12,MAP2K4,CDK11B,NEK6,CDK9,STK24,PLK3,MAP4K2,SGK3,TAOK1,PRKD1,EPHB2,FER,RPS6KA4,ITK,HIPK4,STK39,PDGFRB,ABL2,TAOK2,CDK13,HIPK3,MAK,CHEK2,CHUK,IKBKB,MAP3K19,MAP
3K11,DSTYK,HIPK1,ULK3,CDPK1,LIMK2,AURKB,NEK1,RPS6KB1,CDKL3,AURKA,BCR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Family A G protein-coupled receptor",Transferase,"Protein Kinase","Small molecule receptor (family A GPCR)","AGC protein kinase group","STE protein kinase group","C
MGC protein kinase group","TK protein kinase group","CK1 protein kinase group","TKL protein kinase group","CAMK protein kinase group","Other protein kinase group","Monoamine receptor","Nucleotide-like
 receptor (family A GPCR)","Atypical protein kinase group","AGC protein kinase RSK family","STE protein kinase STE20 family","CMGC protein kinase CLK family","Tyrosine protein kinase Tec family","Tyro
sine protein kinase Csk family","CK1 protein kinase CK1 family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","TKL protein kinase LISK family","STE protein kinase STE7 family
","CAMK protein kinase CAMK1 family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Abl family","Other protein kinase ULK family","AGC protein kinase PKC family","CAMK protein kinase PK
D family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Fer family","Serotonin receptor","AGC protein kinase PKA family","Other protein kinase NEK family","CAMK protein kinase DAPK fam
ily","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src family","AGC protein kinase NDR family","CMGC protein kinase CDK family","Tyrosine protein kinase Fak family","TKL protein kinase
 RIPK family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Syk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Axl family","CAMK protein kinase MLCK family","T
yrosine protein kinase Trk family","Tyrosine protein kinase Tie family","TKL protein kinase RAF family","Tyrosine protein kinase EGFR family","CMGC protein kinase DYRK family","STE protein kinase STE1
1 family","TKL protein kinase MLK family","Purine receptor","CMGC protein kinase GSK family","TKL protein kinase STKR family","Other protein kinase PEK family","Tyrosine protein kinase FGFR family","T
KL protein kinase IRAK family","Other protein kinase NAK family","Other protein kinase NKF4 family","Tyrosine protein kinase InsR family","Tyrosine protein kinase DDR family","AGC protein kinase DMPK 
family","Atypical protein kinase RIO family","TKL protein kinase LRRK family","CAMK protein kinase unique family","Tyrosine protein kinase Alk family","Tyrosine protein kinase VEGFR family","Other pro
tein kinase CAMKK family","CMGC protein kinase CDKL family","CMGC protein kinase RCK family","Other protein kinase TTK family","Tyrosine protein kinase Ack family","Other protein kinase AUR family","T
yrosine protein kinase Met family","Tyrosine protein kinase Musk family","Other protein kinase PLK family","AGC protein kinase SGK family","CAMK protein kinase RAD53 family","Other protein kinase IKK 
family","Atypical protein kinase BCR family","AGC protein kinase RSK subfamily","STE protein kinase YSK subfamily","CK1 protein kinase CK1-g","STE protein kinase MSN subfamily","CMGC protein kinase JN
K subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase MELK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase TAIRE subfamily"
,"CAMK protein kinase QIK subfamily","Tyrosine protein kinase Srm","STE protein kinase KHS subfamily","CMGC protein kinase PITSLRE subfamily","AGC protein kinase MSK subfamily","STE protein kinase SLK
 subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase ASK","STE protein kinase TAO subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase PFTAIRE","TKL protein kinase MLK
 subfamily","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase PCTAIRE","Other protein kinase PKR","STE protein kinase MST subfamily","STE protein kina
se MEKK2","STE protein kinase NinaC subfamily","TKL protein kinase TESK subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase ROCK subfamily","Atypical protein kinase RIO2 subfamily","TK
L protein kinase STKR Type 1 subfamily","CMGC protein kinase CDK8 subfamily","Tyrosine protein kinase SrcA","TKL protein kinase TAK1 subfamily","Other protein kinase Meta subfamily","CMGC protein kina
se CDC2 subfamily","TKL protein kinase LZK subfamily","STE protein kinase PAKA subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK7 subfamily",
"CMGC protein kinase MAK","CMGC protein kinase nmo subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase FRAY subfamily","AGC protein kinase p70 subf
amily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinas
es","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","5-Hydroxytryptamine receptors","P2Y receptors",Atypi
cal,"RSK family","STE20 family","CLK family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","STE7 family","CAMK-like
 (CAMKL) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Other protein kinases","Protein kinase C (PKC) family","Protein kinase D (PKD) family","Protein kinase A (PKA) family","Cyclin-depend
ent kinase (CDK) family","Death-associated kinase (DAPK) family","NDR family","Myosin Light Chain Kinase (MLCK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","
STE11 family","Glycogen synthase kinase (GSK) family","DMPK family","RIO family","CAMK-unique family","CAMK1 family","Cyclin-dependent kinase-like (CDKL) family","RCK family","SGK family","RSK subfami
ly","YSK subfamily","Non-receptor tyrosine kinases (nRTKs)","MSN subfamily","JNK subfamily","LIM domain kinase (LISK) family","MELK subfamily","MKN subfamily","Unc-51-like kinase (ULK) family","Delta 
subfamily","Erk7 subfamily","Receptor tyrosine kinases (RTKs)","CDK4 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TAIRE subfamily","Receptor interacting protein kinase (RI
PK) family","QIK subfamily","KHS subfamily","PITSLRE subfamily","MSK subfamily","SLK subfamily","RAF family","Dyrk2 subfamily","TAO subfamily","HIPK subfamily","Mixed Lineage Kinase (MLK) family","GSK
 subfamily","p38 subfamily","Receptor serine/threonine kinase (RSTK) family","PEK family","Interleukin-1 receptor-associated kinase (IRAK) family","MST subfamily","Numb-associated kinase (NAK) family"
,"NinaC subfamily","NKF4 family","AMPK subfamily","Rho kinase","RIO2 subfamily","Leucine-rich repeat kinase (LRRK) family","CDK8 subfamily","IRE family","CAMKK family","CDK1 subfamily","PAKA subfamily
","Other DMPK family kinases","CDK5 subfamily","CDK7 subfamily","nmo subfamily","TTK family","Aurora kinase (Aur) family","CDK9 subfamily","Polo-like kinase (PLK) family","FRAY subfamily","CRK7 subfam
ily","CHK1 subfamily","IKK family","STE20 subfamily","Other-unique family","p70 subfamily","Tec family","Csk family","Janus kinase (JakA) family","LIMK subfamily","Abl family","Type XIV RTKs: RET","Fe
r family","Type XIII RTKs: Ephrin receptor family","Src family","Fak family","Type XVII RTKs: ROS receptors","Syk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYR
O3-","AXL- and MER-TK) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XII RTKs: TIE family of angiopoietin receptors","Type I RTKs: ErbB (epidermal growth factor) receptor fa
mily","MLK subfamily","Type II receptor serine/threonine kinases","Other PEK family kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family","TESK subfamily","Type II RTKs: Insulin recep
tor family","Type XVI RTKs: DDR (collagen receptor) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","TAK1 subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) r
eceptor family","Meta subfamily","LZK subfamily","Ack family","HH498 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IX RTKs: MuSK"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Cellular responses to external stimuli","Immune System","Developmental Biology","Signal Transduction","Cell Cycle","Programmed Cell Death","Circadian Clock","Gen
e expression (Transcription)","Vesicle-mediated transport","Cell-Cell communication","Extracellular matrix organization","Metabolism of RNA","Metabolism of proteins",Autophagy,Hemostasis,"Transport of
 small molecules","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Cyto
kine Signaling in Immune system","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Infectious disease","Signaling by GPCR",Mitotic,Apoptosis,"Signaling by H
ippo","Signaling by Non-Receptor Tyrosine Kinases","MAPK family signaling cascades","RNA Polymerase II Transcription","Membrane Trafficking","Intracellular signaling by second messengers","Cell juncti
on organization","Non-integrin membrane-ECM interactions","rRNA processing","Signaling by NODAL","Unfolded Protein Response (UPR)","Disorders of Developmental Biology","Signaling by Rho GTPases",Macro
autophagy,"Signaling by WNT","Cell surface interactions at the vascular wall","ECM proteoglycans","Ion channel transport","Adaptive Immune System","Signaling by Hedgehog","MTOR signalling","Neurotrans
mitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Oncogenic MAPK signaling","Cellular Senescence","Interferon Signaling","Toll-like Receptor Cascades","Axon guidance","
Signaling by FGFR","Leishmania infection","GPCR downstream signalling","Sphingolipid metabolism","GPCR ligand binding","Mitotic G1 phase and G1/S transition","Caspase activation via extrinsic apoptoti
c signalling pathway","HIV Infection","Signaling by Interleukins","Signaling by PTK6","Signaling by KIT in disease","Signaling by NTRKs","Signaling by Insulin receptor","Signaling by VEGF","Mitotic G2
-G2/M phases","M Phase","Signaling by PDGFR in disease","MAPK1/MAPK3 signaling","Generic Transcription Pathway","SARS-CoV Infections","Signaling by TGF-beta Receptor Complex in Cancer","Influenza Infe
ction","Signaling by FGFR in disease","trans-Golgi Network Vesicle Budding","DAG and IP3 signaling","Cell-extracellular matrix interactions","PIP3 activates AKT signaling","Neutrophil degranulation","
rRNA processing in the nucleus and cytosol","Regulation of lipid metabolism by PPARalpha","Regulation of signaling by NODAL","IRE1alpha activates chaperones","Disorders of Nervous System Development",
"Signaling by NOTCH1 in Cancer","RHO GTPase Effectors","Selective autophagy","Beta-catenin independent WNT signaling","Signaling by MST1","Signaling by ERBB2","Apoptotic execution phase","Stimuli-sens
ing channels","Signaling by SCF-KIT","TCR signaling","Hedgehog 'on' state","mTORC1-mediated signalling","Activation of NMDA receptors and postsynaptic events","PI Metabolism","Signaling by RAS mutants
","Oxidative Stress Induced Senescence","Interferon alpha/beta signaling","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by FGFR4","Parasite infection","G alpha (i) signall
ing events","Sphingolipid de novo biosynthesis","RET signaling","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G1 Phase","Caspase activation via Dependence Receptors
 in the absence of ligand","EPH-Ephrin signaling","Host Interactions of HIV factors","Interleukin-2 family signaling","PTK6 Down-Regulation","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA)
","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","G2/M Transition","Mitotic Prophase","Drug resistance of PDGFR mutants","RAF/MAP kinase cascade","G alpha (q) signalling events","Antivir
al mechanism by IFN-stimulated genes","Transcriptional Regulation by TP53","Signaling by NTRK3 (TRKC)","SARS-CoV-1 Infection","Loss of Function of SMAD2/3 in Cancer","NS1 Mediated Effects on Host Path
ways","Signaling by FGFR1 in disease","Golgi Associated Vesicle Biogenesis","Signaling by FGFR2 in disease","CaM pathway","Regulation of cytoskeletal remodeling and cell spreading by IPP complex compo
nents","Negative regulation of the PI3K/AKT network","Toll Like Receptor 2 (TLR2) Cascade","Major pathway of rRNA processing in the nucleolus and cytosol","PTK6 promotes HIF1A stabilization","PPARA ac
tivates gene expression","Toll Like Receptor 4 (TLR4) Cascade","Transcriptional Regulation by VENTX","VEGF ligand-receptor interactions","PTEN Regulation","Signaling by FGFR3 in disease","Pervasive de
velopmental disorders","Transcriptional regulation by RUNX1","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RHO GTPases activate CIT","HIV Life Cycle",Mitophagy,"Ca2+ pathway","Downregulation
 of ERBB2 signaling","Apoptotic cleavage of cellular proteins","Mitotic Metaphase and Anaphase","L1CAM interactions","Generation of second messenger molecules","Signaling by ROBO receptors","Post NMDA
 receptor activation events","Synthesis of PIPs at the plasma membrane","Signaling downstream of RAS mutants","Regulation of IFNA signaling","MyD88 cascade initiated on plasma membrane","Sema4D in sem
aphorin signaling","Negative regulation of FGFR4 signaling","Leishmania phagocytosis","Visual phototransduction","CRMPs in Sema3A signaling","Amine ligand-binding receptors","Anti-inflammatory respons
e favouring Leishmania parasite infection","Cyclin D associated events in G1","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","The role of Nef in HIV-1 replication and disease p
athogenesis","Interleukin-2 signaling","Dasatinib-resistant KIT mutants","Signalling to ERK5","IRS-mediated signalling","Centrosome maturation","Nuclear Envelope Breakdown","Imatinib-resistant PDGFR m
utants","Activation of TRKA receptors","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","ISG15 antiviral mechanism","Regulation of TP53 Activity","Nucleotide-like (purinergic) r
eceptors","Activated NTRK3 signals through PI3K","SARS-CoV-1 Genome Replication and Transcription","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Inhibition of PKR","FGFR1 mutant receptor activati
on","FGFR2 mutant receptor activation","Calmodulin induced events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Toll Like Receptor TLR6:TLR2 Cascade","MyD88-independent TLR4 cascade","VEGF binds 
to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","Signaling by FGFR3 point mutants in cancer","Loss of function of MECP2 in Rett syndrome","Ephrin signaling","RUN
X1 regulates transcription of genes involved in BCR signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Late Phase of HIV Life Cycle","VEGFR2 mediated cell proliferation","Downstream
 signaling of activated FGFR4","Negative regulation of MAPK pathway","Receptor Mediated Mitophagy","Interleukin-15 signaling","Mitotic Anaphase","Recycling pathway of L1","Role of ABL in ROBO-SLIT sig
naling","TP53 Regulates Transcription of DNA Repair Genes","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Sema4D induced cell migration and
 growth-cone collapse","Spry regulation of FGF signaling","FCGR3A-mediated phagocytosis","The phototransduction cascade","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production"
,"Nef and signal transduction","FCGR3A-mediated IL10 synthesis","PI3K Cascade","Recruitment of mitotic centrosome proteins and complexes","Activation of NIMA Kinases NEK9",NEK6,NEK7,"NGF-independant T
RKA activation","Prolonged ERK activation events","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53
 Activity through Phosphorylation","P2Y receptors","Replication of the SARS-CoV-1 genome","Signalling to RAS","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","PKA-me
diated phosphorylation of CREB","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","TRIF(TICAM1)-mediated TLR4 signaling","FGFR3 mutant receptor activation","Loss of proteins required for interph
ase microtubule organization from the centrosome","Loss of phosphorylation of MECP2 at T308","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Expression and Degradation","Activation of AM
PK downstream of NMDARs","Transcription of the HIV genome","FRS-mediated FGFR4 signaling","Negative feedback regulation of MAPK pathway","Sema4D mediated inhibition of cell attachment and migration","
Separation of Sister Chromatids","RSK activation","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation",Inactivation,"recovery and regulation of the phot
otransduction cascade","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","p38MAPK events","PKA activation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human 
TAK1","TRAF6-mediated induction of TAK1 complex within TLR4 complex","IKK complex recruitment mediated by RIP1","Signaling by activated point mutants of FGFR3","Loss of Nlp from mitotic centrosomes","
Regulation of TP53 Degradation","HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","Format
ion of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AST 487",630124-46-8,630124468,AST-487,AST487,NVP-AST487,NVPAST487,UNII-W34UO2M4T6,UNIIW34UO2M4T6,W34UO2M4T6,C26H30F3N7O2,"NVP-AST 487","NVPAST 487",NVP-AST-487,Kinome_3855,Kinome3855,Kinome-3855,"K
inome 3855",cc-640,cc640,AST-48,AST48,CHEMBL574738,GTPL5661,SCHEMBL1684259,BDBM31085,AST-487/AST487,AST487/AST487,DTXSID70212239,SYN1210,cid_11409972,cid11409972,cid-11409972,"cid 11409972",BCP2158,T4
053}

> <pdid>
PD012708

> <targets>
{c-Kit,RET,FLT4,KDR,Bcr-Abl,FLT3,VEGFR}

> <classes>
{Angiogenesis,Apoptosis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11409972}

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    4.5251   -7.2514    0.0000 P   0  0  1  0  0  0
    5.4122   -6.0418    0.0000 O   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    2.8177    0.1010    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    5.3823   -0.4323    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.6392   -8.4629    0.0000 O   0  0
    2.1469   -8.3023    0.0000 C   0  0
    1.2597   -9.5119    0.0000 C   0  0
   -0.2313   -9.3484    0.0000 C   0  0
   -0.8353   -7.9754    0.0000 C   0  0
    0.0518   -6.7658    0.0000 C   0  0
    1.5429   -6.9293    0.0000 C   0  0
    6.0168   -7.4163    0.0000 N   0  0
    6.6207   -8.7902    0.0000 C   0  0  2  0  0  0
    8.1125   -8.9551    0.0000 C   0  0
    9.0003   -7.7461    0.0000 O   0  0
    8.7164  -10.3291    0.0000 O   0  0
   10.2082  -10.4940    0.0000 C   0  0
   10.8118  -11.8672    0.0000 C   0  0
   11.0960   -9.2849    0.0000 C   0  0
    5.7329   -9.9993    0.0000 C   0  0
  1  2  2  0
  1  3  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  5  1  0
 10 11  1  6
  8 12  1  0
  7 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 29 36  1  6
M  END
> <name>
CCI_2022

> <id>
31059

> <plate>
HYCPK24636

> <well>
L11

> <supplier_cmpd_name>
Sofosbuvir

> <ctcr_id>
11242

> <supplier_cmpd_id>
HY-15005

> <smiles>
[P@@](=O)(OC[C@H]1O[C@H]([C@](F)([C@@H]1O)C)n1ccc(=O)[nH]c1=O)(Oc1ccccc1)N[C@H](C(=O)OC(C)C)C

> <pd_targets>
{NS5B,CYP3A4,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 3A4","Cytoch
rome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Biological oxidations","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization o
f compounds","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SP
Ms","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{antiviral}

> <synonyms>
{SOFOSBUVIR,PSI-7977,PSI7977,SOVALDI,1190307-88-0,1190307880,GS-7977,GS7977,"PSI 7977",UNII-WJ6CA3ZU8B,UNIIWJ6CA3ZU8B,WJ6CA3ZU8B,CHEBI:85083,"Sofosbuvir (USAN:INN)",C22H29FN3O9P,Hepcinat,Hepcvir,Resof
,SoviHep,"HSDB 8226","Sovaldi (TN)","Sofosbuvir (PSI-7977, GS-7977)","Sofosbuvir (PSI7977, GS7977)",S,T6676,Sofosbuvir}

> <pdid>
PD010569

> <targets>
{HCV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{45375808}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 O   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7955    1.4922    0.0000 O   0  0
   -6.4976    2.2438    0.0000 O   0  0
   -6.4940   -0.7570    0.0000 N   0  0
   -7.7924   -1.5082    0.0000 C   0  0
   -7.7909   -3.0082    0.0000 C   0  0
   -6.4912   -3.7570    0.0000 N   0  0
   -6.4897   -5.2570    0.0000 C   0  0
   -5.1929   -3.0058    0.0000 C   0  0
   -5.1943   -1.5058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  4  1  0
 14  8  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
31060

> <plate>
HYCPK24641

> <well>
L5

> <supplier_cmpd_name>
Sildenafil

> <ctcr_id>
6305

> <supplier_cmpd_id>
HY-15025

> <smiles>
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4

> <pd_targets>
{PDE3A,PDE3B,PDE5A,PDE6C,PDE1A,PDE1B,PDE6A,PDE6B,PDE6D,PDE6G,PDE6H,PDE1C,PDE11A,PDE9A,PDE2A,PDE4A,PDE4B,PDE4C,PDE4D,KCNH2,SLCO1B3,PDE10A,ABCB11,CYP3A4,ADRA1B,PDE7A,PDE8A,ABCC5,AMPC,ABCC4,IDO2,ADORA1,A
DORA2A,CACNA1C,SLCO2B1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor",Phosphodiesterase,"Voltage-gated ion channel","Electrochemical transporter","Primary active transporter","Cytochrome P450","Family A G protein-cou
pled receptor",Hydrolase,Oxidoreductase,"Phosphodiesterase 3","Phosphodiesterase 5","Phosphodiesterase 6","Phosphodiesterase 1","Phosphodiesterase 11","Phosphodiesterase 9","Phosphodiesterase 2","Phos
phodiesterase 4","Potassium channels","SLC superfamily of solute carriers","Phosphodiesterase 10","ATP-binding cassette","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Phosphodi
esterase 7","Phosphodiesterase 8","Voltage-gated calcium channel","Phosphodiesterase 3A","Phosphodiesterase 5A","Phosphodiesterase 6C","Phosphodiesterase 1A","Phosphodiesterase 6A","Phosphodiesterase 
11A","Phosphodiesterase 9A","Phosphodiesterase 2A","Phosphodiesterase 4A","Voltage-gated potassium channel","Phosphodiesterase 3B","SLC21/SLCO family of organic anion transporting polypeptides","Phosp
hodiesterase 10A","ABCB subfamily","Phosphodiesterase 4D","Cytochrome P450 family 3A","Monoamine receptor","Phosphodiesterase 7A","Phosphodiesterase 8A","ABCC subfamily","Phosphodiesterase 1B","Phosph
odiesterase 4B","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 3A4","Adrenergic receptor","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Cyclic nucleotide turnover/signalling","Voltage-gated ion channels","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Cyto
chrome P450","G protein-coupled receptors","1.13.11.- Dioxygenases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Potassium channels","SLCO family of organic anion transporting polypeptides","A
BCB subfamily","CYP3 family",Adrenoceptors,"ABCC subfamily","Adenosine receptors","Voltage-gated calcium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Muscle contraction",Metabolism,Disease,"Developmental Biology","Transport of small molecules","Platelet homeostasis","Signaling by GPCR","Cardiac conduction","Metabo
lism of lipids","Intracellular signaling by second messengers","Metabolism of carbohydrates","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Infectious d
isease","Nervous system development","SLC-mediated transmembrane transport","Nitric oxide stimulates guanylate cyclase","GPCR downstream signalling","Phase 3 - rapid repolarisation","Metabolism of ste
roids","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","DAG and IP3 signaling","Glycosaminoglycan metabolism","Response to elevated platelet cytosolic Ca2+","Tryptoph
an catabolism","Leishmania infection","Axon guidance","Transport of vitamins",nucleosides,"and related molecules","cGMP effects","G alpha (s) signalling events","G alpha (i) signalling events","Bile a
cid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","CaM pathway","Hyaluronan metabolism","Platelet degranulation","Leishmania parasite growth and s
urvival","NCAM signaling for neurite out-growth","Transport of organic anions","Visual phototransduction","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","Opioid Signallin
g","Biosynthesis of maresins","Amine ligand-binding receptors","Calmodulin induced events","Hyaluronan biosynthesis and export","Nucleotide-like (purinergic) receptors","Anti-inflammatory response fav
ouring Leishmania parasite infection","NCAM1 interactions","The phototransduction cascade","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","DARPP-32 events","Biosynthesis of mar
esin-like SPMs",Adrenoceptors,"Cam-PDE 1 activation","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of the phototransduction cascade"}

> <broad_targets>
{PDE5A,PDE6G,PDE6H,SLCO1B1,SLCO1B3}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Prestw-1342,Prestw1342,Sildenafil,10008671,1504099,sildenafil,SILDENAFIL}

> <pdid>
PD003443

> <targets>
{Apoptosis,Autophagy,Phosphodiesterase (PDE)}

> <classes>
{erectile dysfunction therapy,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5212}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
CCI_2022

> <id>
31061

> <plate>
HYCPK24642

> <well>
N19

> <supplier_cmpd_name>
5-Aminosalicylic Acid

> <ctcr_id>
16153

> <supplier_cmpd_id>
HY-15027

> <smiles>
Nc1ccc(O)c(c1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mesalamine,5-ASA,Mesalazine,HY-15027,"5-Aminosalicylic Acid","5-Aminosalicylic Acid"}

> <pdid>
PD000235

> <targets>
{Endogenous Metabolite,NF-ºB,PAK,PPAR}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1966    3.0053    0.0000 C   0  0
   -3.8942    5.2539    0.0000 C   0  0
   -2.5938    6.0016    0.0000 O   0  0
   -5.1924    6.0070    0.0000 O   0  0
   -5.1903    7.5078    0.0000 C   0  0
   -6.4867    8.2624    0.0000 C   0  0
   -6.4815    9.7624    0.0000 C   0  0
   -5.1799   10.5079    0.0000 C   0  0
   -3.8834    9.7534    0.0000 C   0  0
   -3.8886    8.2534    0.0000 C   0  0
   -5.1716   12.0087    0.0000 C   0  0
   -3.8689   12.7523    0.0000 S   0  0
   -6.4667   12.7654    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <name>
CCI_2022

> <id>
31062

> <plate>
HYCPK24637

> <well>
B14

> <supplier_cmpd_name>
ATB-346

> <ctcr_id>
12077

> <supplier_cmpd_id>
HY-15028

> <smiles>
COc1cc2c(cc1)cc(cc2)C(C)C(=O)Oc1ccc(cc1)C(=S)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGER2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ATB-346,ATB346,1226895-20-0,1226895200,"ATB 346","4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate","4carbamothioylphenyl 2(6methoxynaphthalen2yl)propanoate",Otenaproxesul,"(4-carbamothio
ylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate","(4carbamothioylphenyl) 2(6methoxynaphthalen2yl)propanoate",(S)-atb-346,(S)atb346,"4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)pr","4carbamothio
ylphenyl 2(6methoxynaphthalen2yl)pr",T1867}

> <pdid>
PD012707

> <targets>
{COX-2,Apoptosis,COX}

> <classes>
{Immunology/Inflammation,Neuroscience,Apoptosis}

> <pubchem_cids>
{25065981}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    5.0973    0.3740    0.0000 Na  0  3
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1979    1.4986    0.0000 C   0  0  2  0  0  0
   -6.4957    0.7465    0.0000 C   0  0
   -5.2009    2.9995    0.0000 C   0  0
   -3.9031    3.7516    0.0000 O   0  5
   -6.5009    3.7477    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
  9 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  2  0
M  CHG  2   1   1  17  -1
M  END
> <name>
CCI_2022

> <id>
31063

> <plate>
HYCPK24637

> <well>
B18

> <supplier_cmpd_name>
Naproxen (sodium)

> <ctcr_id>
6454

> <supplier_cmpd_id>
HY-15030A

> <smiles>
[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"naproxen sodium",26159-34-2,26159342,Anaprox,Naprelan,"Naproxen sodium salt","(-)-Naproxen sodium","()Naproxen sodium","Naproxen (sodium)",Naprium,Naprux,Proxen,Aleve,Apo-Napro-NA,ApoNaproNA,UNII-9T
N87S3A3C,UNII9TN87S3A3C,"sodium naproxen",BAYH6689,"sodium (S)-2-(6-methoxynaphthalen-2-yl)propano","sodium (S)2(6methoxynaphthalen2yl)propano",SAM001246874,CPD000058746}

> <pdid>

> <targets>
{Autophagy,COX}

> <classes>
{Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{23681059}

$$$$
CCI_2022
  SciTegic11012413012D

 55 59  0  0  1  0            999 V2000
    5.0973    5.6149    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1969    1.5004    0.0000 S   0  0
   -6.4957    0.7500    0.0000 O   0  0
   -6.4963    2.2498    0.0000 O   0  0
   -5.1978    3.0012    0.0000 N   0  0
   -6.4976    3.7516    0.0000 C   0  0  2  0  0  0
   -6.4986    5.2524    0.0000 C   0  0
   -7.7983    6.0028    0.0000 C   0  0
   -9.0971    5.2524    0.0000 O   0  0
   -7.7993    7.5037    0.0000 N   0  0
   -9.0990    8.2541    0.0000 C   0  0  2  0  0  0
   -9.1000    9.7549    0.0000 C   0  0
   -7.8012   10.5070    0.0000 C   0  0
   -7.8000   12.0070    0.0000 C   0  0
   -6.5004   12.7560    0.0000 C   0  0
   -5.2019   12.0050    0.0000 C   0  0
   -3.9000   12.7518    0.0000 C   0  0
   -2.6019   11.9985    0.0000 N   0  0
   -1.2997   12.7430    0.0000 C   0  0  1  0  0  0
   -1.2933   14.2430    0.0000 C   0  0
   -0.0038   11.9875    0.0000 C   0  0
   -0.0101   10.4875    0.0000 C   0  0
   -1.3123    9.7430    0.0000 C   0  0
   -2.6082   10.4985    0.0000 C   0  0  1  0  0  0
   -3.9104    9.7539    0.0000 C   0  0
   -5.2030   10.5050    0.0000 C   0  0
   -6.5026    9.7560    0.0000 C   0  0
  -10.4001    7.5059    0.0000 C   0  0
  -10.4022    6.0059    0.0000 O   0  0
  -11.6990    8.2577    0.0000 N   0  0
  -11.6969    9.7577    0.0000 C   0  0
  -13.0001    7.5096    0.0000 C   0  0
  -14.2983    8.2610    0.0000 C   0  0
  -13.0022    6.0096    0.0000 C   0  0
   -7.7970    3.0008    0.0000 C   0  0
   -9.0975    3.7486    0.0000 C   0  0
  -10.3952    2.9964    0.0000 C   0  0
  -10.3927    1.4964    0.0000 C   0  0
  -11.5053    0.4915    0.0000 O   0  0
  -10.8929   -0.8778    0.0000 C   0  0
   -9.4014   -0.7184    0.0000 O   0  0
   -9.0924    0.7486    0.0000 C   0  0
   -7.7946    1.5008    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
  9 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 30  1  0
 36 37  1  1
 28 38  1  0
 38 39  2  0
 39 25  1  0
 23 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 18 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 50  1  0
 54 55  2  0
 55 47  1  0
M  END
> <name>
CCI_2022

> <id>
31064

> <plate>
HYCPK24639

> <well>
P4

> <supplier_cmpd_name>
SSR240612

> <ctcr_id>
13664

> <supplier_cmpd_id>
HY-15039

> <smiles>
Cl.COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc1ccc(CN2[C@@H](C)CCC[C@H]2C)cc1)C(=O)N(C)C(C)C)c1ccc2OCOc2c1

> <pd_targets>
{BDKRB1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Bradykinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bradykinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bradykinin receptor antagonist"}

> <synonyms>
{SSR240612,"SSR 240612",UNII-OY7B59FYJE,UNIIOY7B59FYJE,SSR-240612,464930-42-5,464930425,OY7B59FYJE,DSSTox_CID_27351,DSSToxCID27351,DSSTox-CID-27351,"DSSTox CID 27351",DSSTox_RID_82289,DSSToxRID82289,D
SSTox-RID-82289,"DSSTox RID 82289",DSSTox_GSID_47351,DSSToxGSID47351,DSSTox-GSID-47351,"DSSTox GSID 47351",SCHEMBL2358624,CHEMBL2018875,DTXSID2047351,EX-A1999,EXA1999,Tox21_300235,Tox21300235,Tox21-30
0235,"Tox21 300235",NCGC00253992-01,NCGC0025399201,BS-16846,BS16846,HY-15039,HY15039,CAS-464930-42-5,CAS464930425,CS-00,CS00,T5048}

> <pdid>
PD047925

> <targets>
{B1 Receptor,Bradykinin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{44235958}

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    2.2681   -9.8075    0.0000 Cl  0  0
    0.9728   -9.0510    0.0000 C   0  0
   -0.3300   -9.7944    0.0000 C   0  0
   -1.6252   -9.0379    0.0000 C   0  0
   -1.6177   -7.5379    0.0000 C   0  0
   -0.3149   -6.7945    0.0000 C   0  0
    0.9804   -7.5510    0.0000 C   0  0
    2.0997   -6.5537    0.0000 C   0  0
    3.5672   -6.8644    0.0000 O   0  0
    1.4855   -5.1991    0.0000 N   0  0
    0.0040   -5.3296    0.0000 C   0  0
    2.2404   -3.9021    0.0000 C   0  0
    3.7404   -3.9072    0.0000 C   0  0
    4.4949   -2.6108    0.0000 C   0  0
    3.7494   -1.3092    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.4949   -2.6004    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    2.2530    1.2946    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7526    1.2945    0.0000 C   0  0
   -2.2578    1.2945    0.0000 C   0  0
   -3.0105    0.0000    0.0000 C   0  0
   -2.2578   -1.2945    0.0000 C   0  0
   -0.7526   -1.2945    0.0000 C   0  0
   -3.7631   -1.2945    0.0000 C   0  0
   -5.2683   -1.2945    0.0000 C   0  0
   -6.0209    0.0000    0.0000 N   0  0
   -5.2683    1.2945    0.0000 C   0  0
   -3.7631    1.2945    0.0000 C   0  0
   -7.5217    0.0000    0.0000 C   0  0
   -8.2765    1.2961    0.0000 C   0  0
   -9.7765    1.2906    0.0000 C   0  0
  -10.5217   -0.0113    0.0000 N   0  0
   -9.7668   -1.3075    0.0000 C   0  0
   -8.2668   -1.3019    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 23  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
31065

> <plate>
HYCPK24640

> <well>
E13

> <supplier_cmpd_name>
ELN-441958

> <ctcr_id>
13665

> <supplier_cmpd_id>
HY-15043

> <smiles>
Clc1cccc2c1C(=O)N(C2)c1cccc(c1)C(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1

> <pd_targets>
{BDKRB1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Bradykinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bradykinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{BDKRB1}

> <broad_moa>
{"bradykinin receptor antagonist"}

> <synonyms>
{913064-47-8,913064478,"ELN 441958",ELN-441958,ELN441958,UNII-G62X909Y89,UNIIG62X909Y89,CHEMBL1254945,G62X909Y89,SCHEMBL1712902,BCP23812,EX-A2054,EXA2054,BDBM50326710,ZINC36475212,AKOS025293444,CS-480
7,CS4807,NCGC00485481-01,NCGC0048548101,DA-34782,DA34782,HY-15043,HY15043,B5925,FT-0762514,FT0762514,"ELN441958; ELN-441958","ELN441958; ELN441958",T2086}

> <pdid>
PD062949

> <targets>
{B1 Receptor,Bradykinin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{11848206}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
M  END
> <name>
CCI_2022

> <id>
31066

> <plate>
HYCPK24642

> <well>
G19

> <supplier_cmpd_name>
NU1025

> <ctcr_id>
16146

> <supplier_cmpd_id>
HY-15044

> <smiles>
CC1=Nc2c(O)cccc2C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15044,NU1025,NU1025}

> <pdid>
PD007715

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
M  END
> <name>
CCI_2022

> <id>
31067

> <plate>
HYCPK24642

> <well>
G17

> <supplier_cmpd_name>
INO-1001

> <ctcr_id>
1923

> <supplier_cmpd_id>
HY-15045

> <smiles>
NC(=O)c1cccc(N)c1

> <pd_targets>
{PARP1,CYP2D6,ALDH1A1,CYP2C9,PARP2,LMNA,KDM4E,HSD17B10,HPGD,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transferase,"Cytochrome P450",Oxidoreductase,Eraser,Protease,"Cytochrome P450 family 2","Lysine demethylase","Cysteine protease","Cytochrome P450
 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 2C9","Cyst
eine protease C1A family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases","Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","Prostaglandin syn
thases","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Cell Cycle","Infectious disease","Biological oxidations","Base Excision Repair",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of lipids","Influenza 
Infection","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","M Phase","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs
)","Influenza Viral RNA Transcription and Replication","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway"
,"Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","vRNA Synthesis",Xenobiotics,"POLB-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Biosynthesis of D-series resolvin
s","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{3-aminobenzamide,3aminobenzamide,3544-24-9,3544249,m-Aminobenzamide,mAminobenzamide,"Benzamide, 3-amino-","Benzamide, 3amino",3-Amino-benzamide,3Aminobenzamide,"Benzamide, m-amino-","Benzamide, mamin
o",meta-aminobenzamide,metaaminobenzamide,3-ABA,3ABA,"3-amino benzamide","3amino benzamide",aniline-3-carboxamide,aniline3carboxamide,MFCD00007989,3-AB,3AB,"3-aminobenzoic acid amide","3aminobenzoic a
cid amide",UNII-8J365YF1YH,UNII8J365YF1YH,3-,3,T6329,1503694,INO-1001,3-AMINOBENZAMIDE}

> <pdid>
PD000889

> <targets>
{PARP}

> <classes>
{killer cell blocker,antiproliferative,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{1645}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  6  2  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 15 16  1  0
 16 17  3  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
31068

> <plate>
HYCPK24640

> <well>
B20

> <supplier_cmpd_name>
CNQX

> <ctcr_id>
15118

> <supplier_cmpd_id>
HY-15066

> <smiles>
[O-][N+](=O)c1cc2NC(=O)C(=O)Nc2cc1C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FG9065,HY-15066,CNQX,CNQX}

> <pdid>
PD016792

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    7.7003   -2.6251    0.0000 O   0  0
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 P   0  0
    5.1996   -1.4928    0.0000 O   0  0
    5.1966    0.0070    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 O   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1973   -3.0013    0.0000 F   0  0
   -3.8973   -5.2504    0.0000 F   0  0
   -5.1965   -4.5011    0.0000 F   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
31069

> <plate>
HYCPK24640

> <well>
B12

> <supplier_cmpd_name>
Fanapanel hydrate

> <ctcr_id>
15115

> <supplier_cmpd_id>
HY-15069A

> <smiles>
O.OP(=O)(O)CN1C(=O)C(=O)Nc2cc(c(cc12)N3CCOCC3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZK200775 (hydrate)","MPQX hydrate",HY-15069A,"Fanapanel hydrate","Fanapanel hydrate"}

> <pdid>
PD012705

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -1.3288    5.5561    0.0000 O   0  0
   -2.8047    5.8240    0.0000 C   0  0
   -3.5155    4.5031    0.0000 O   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 N   0  0
    1.3993   -2.9127    0.0000 C   0  0
    0.5526   -4.1508    0.0000 O   0  0
    2.8949   -3.0273    0.0000 C   0  0
   -3.1484   -0.7186    0.0000 C   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 C   0  0
   -7.5844   -1.4921    0.0000 N   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
31070

> <plate>
HYCPK24640

> <well>
B10

> <supplier_cmpd_name>
Talampanel

> <ctcr_id>
15114

> <supplier_cmpd_id>
HY-15079

> <smiles>
C[C@@H]1Cc2cc3OCOc3cc2C(=NN1C(=O)C)c4ccc(N)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GYKI-53773,LY-300164,HY-15079,Talampanel,Talampanel}

> <pdid>
PD008664

> <targets>
{Apoptosis,iGluR}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    3.8983   -0.7566    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -8.9246   -1.2701    0.0000 C   0  0
  -10.3998   -1.5420    0.0000 F   0  0
   -7.9520   -2.4120    0.0000 F   0  0
   -9.4270   -2.6835    0.0000 F   0  0
   -9.8635    3.8419    0.0000 C   0  0
   -9.5287    4.7843    0.0000 F   0  0
  -11.3387    3.5705    0.0000 F   0  0
  -10.5121    4.6031    0.0000 F   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -3.9442    5.8750    0.0000 C   0  0
   -4.5573    7.2440    0.0000 C   0  0
   -3.6784    8.4595    0.0000 C   0  0
   -2.1863    8.3061    0.0000 C   0  0
   -1.5731    6.9372    0.0000 C   0  0
   -2.4520    5.7217    0.0000 C   0  0
   -1.3044    9.5205    0.0000 C   0  0
    0.1876    9.3650    0.0000 O   0  0
   -1.9152   10.8905    0.0000 N   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4824    7.2371    0.0000 O   0  0
    1.0592    8.6761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  9  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 11 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 10 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 44 45  1  0
M  END
> <name>
CCI_2022

> <id>
31071

> <plate>
HYCPK24645

> <well>
H9

> <supplier_cmpd_name>
Apoptozole

> <ctcr_id>
11618

> <supplier_cmpd_id>
HY-15098

> <smiles>
COC1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC4=CC=C(C=C4)C(=O)N)C5=CC=C(C=C5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Apoptozole,1054543-47-3,1054543473,"Apoptosis Activator VII",UNII-WD0EH16QCD,UNIIWD0EH16QCD,WD0EH16QCD,"Apoptosis Activator VII, Apoptozole",SCHEMBL2105872,CHEMBL3416503,BCP18667,EX-A1200,EXA1200,MFC
D19443178,s8365,ZINC68107504,AKOS032944946,CCG-270274,CCG270274,CS-5990,CS5990,NCGC00386734-01,NCGC0038673401,A,T3293}

> <pdid>
PD016413

> <targets>
{HSC70,HSP70,Apoptosis,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24894064}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2999   -2.2084    0.0000 C   0  0
    1.2998   -3.7084    0.0000 O   0  0
    2.6000   -1.4586    0.0000 N   0  0
    3.8999   -2.2087    0.0000 C   0  0
    5.2000   -1.4588    0.0000 C   0  0
    6.4993   -0.7094    0.0000 N   0  0
   -1.3002   -2.2088    0.0000 N   0  0
   -1.3013   -3.7096    0.0000 C   0  0
   -0.0025   -4.4601    0.0000 O   0  0
   -2.6011   -4.4599    0.0000 C   0  0
   -2.6044   -5.9599    0.0000 C   0  0
   -3.9051   -6.7071    0.0000 C   0  0
   -5.2025   -5.9543    0.0000 C   0  0
   -5.1993   -4.4543    0.0000 C   0  0
   -3.8986   -3.7071    0.0000 C   0  0
   -6.5038   -6.7019    0.0000 N   0  0
   -6.5095   -8.2019    0.0000 C   0  0
   -7.8113   -8.9471    0.0000 C   0  0
   -9.1075   -8.1923    0.0000 N   0  0
   -9.1019   -6.6923    0.0000 C   0  0
   -7.8001   -5.9471    0.0000 C   0  0
  -10.4116   -8.9351    0.0000 C   0  0
  -11.7075   -8.1780    0.0000 C   0  0
  -13.0108   -8.9205    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
31072

> <plate>
HYCPK24633

> <well>
L8

> <supplier_cmpd_name>
Balicatib

> <ctcr_id>
11725

> <supplier_cmpd_id>
HY-15100

> <smiles>
C1CCCCC1(C(=O)NCC#N)NC(=O)c1ccc(cc1)N1CCN(CC1)CCC

> <pd_targets>
{CTSK,CTSS,CTSB,CTSL,CTSD}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Aspartic protease","Cysteine protease CA clan","Aspartic protease AA clan","Cysteine protease C1A family","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","AA: Aspartic (A) Peptidases","C1: Papain","A1: Pepsin"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","RNA Polymerase II Transcription","Adaptive Immune System","Innate Immune System","Infectious disease","Signaling by Nu
clear Receptors","Generic Transcription Pathway","Class I MHC mediated antigen processing & presentation","Toll-like Receptor Cascades","SARS-CoV Infections","ESR-mediated signaling","Transcriptional 
regulation by RUNX1","Antigen processing-Cross presentation","Trafficking and processing of endosomal TLR","SARS-CoV-1 Infection","Estrogen-dependent gene expression","RUNX1 regulates transcription of
 genes involved in differentiation of keratinocytes","Endosomal/Vacuolar pathway","Attachment and Entry"}

> <broad_targets>
{CTSK}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{BCP09098,Balicatib,354813-19-7,354813197,AAE581,AAE-581,"AAE 581",UNII-E00MVC7O57,UNIIE00MVC7O57,N-(1-(cyanomethylcarbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide,N(1(cyanomethylcarbamoyl)cy
clohexyl)4(4propylpiperazin1yl)benzamide,CHEMBL371064,E00MVC7O57,"Balicatib (INN)","Balicatib, AAE-581","Balicatib, AAE581",GTPL7861,SCHEMBL1587772,BDBM19855,A,T1850}

> <pdid>
PD012703

> <targets>
{Cathepsin K,Cathepsin}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10201696}

$$$$
CCI_2022
  SciTegic11012413012D

 39 45  0  0  0  0            999 V2000
    2.3114    6.1476    0.0000 C   0  0
    3.7495    6.5741    0.0000 C   0  0
    4.8379    5.5420    0.0000 C   0  0
    4.4886    4.0883    0.0000 C   0  0
    3.0502    3.6568    0.0000 C   0  0
    1.9618    4.6889    0.0000 C   0  0
    5.4967    2.9766    0.0000 N   0  0
    6.9879    3.1386    0.0000 C   0  0
    7.6028    1.7704    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7980   -1.4850    0.0000 N   0  0
    7.8010   -2.9858    0.0000 C   0  0
    9.1000   -3.7359    0.0000 C   0  0
    9.1000   -5.2359    0.0000 C   0  0
    7.8010   -5.9859    0.0000 C   0  0
    6.5020   -5.2359    0.0000 C   0  0
    6.5020   -3.7359    0.0000 C   0  0
    7.8010   -7.4867    0.0000 N   0  0
    9.0988   -8.2389    0.0000 C   0  0
    9.0965   -9.7389    0.0000 C   0  0
    7.7962  -10.4868    0.0000 O   0  0
    6.4984   -9.7347    0.0000 C   0  0
    6.5008   -8.2347    0.0000 C   0  0
    5.2007   -1.4909    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 28  1  0
 37 32  1  0
 26 38  1  0
 38 39  2  0
 39  7  1  0
 39 10  1  0
M  END
> <name>
CCI_2022

> <id>
31073

> <plate>
HYCPK24645

> <well>
F14

> <supplier_cmpd_name>
Purmorphamine

> <ctcr_id>
1205

> <supplier_cmpd_id>
HY-15108

> <smiles>
C1CCC(CC1)n2cnc3c(Nc4ccc(cc4)N5CCOCC5)nc(Oc6cccc7ccccc67)nc23

> <pd_targets>
{SMO,SHH}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{"Organelle biogenesis and maintenance",Disease,"Cilium Assembly","Diseases of signal transduction by growth factor receptors and second messengers","Cargo trafficking to the periciliary membrane","Hh
 mutants abrogate ligand secretion","BBSome-mediated cargo-targeting to cilium","HHAT G278V doesn't palmitoylate Hh-Np"}

> <broad_targets>
{SMO}

> <broad_moa>
{"smoothened receptor agonist"}

> <synonyms>
{Purmorphamine,483367-10-8,483367108,2-(1-Naphthoxy)-6-(4-morpholinoanilino)-9-cyclohexylpurine,2(1Naphthoxy)6(4morpholinoanilino)9cyclohexylpurine,"Shh Signaling Antagonist VI",UNII-PB12M2F8KY,UNIIPB
12M2F8KY,PB12M2F8KY,CHEMBL1221984,CHEBI:63053,9-cyclohexyl-N-(4-morpholinophenyl)-2-(naphthalen-1-yloxy)-9H-purin-6-ami,9cyclohexylN(4morpholinophenyl)2(naphthalen1yloxy)9Hpurin6ami,T1810,10009634,S30
42,purmorphamine}

> <pdid>
PD003344

> <targets>
{Hedgehog/Smoothened,Autophagy,Smo}

> <classes>
{Stem Cells & Wnt,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{5284329}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.8072    3.3475    0.0000 C   0  0
    1.3212    3.5516    0.0000 O   0  0
    0.4000    2.3700    0.0000 C   0  0
   -1.3200    2.3700    0.0000 C   0  0
   -1.8800    1.2700    0.0000 C   0  0  2  0  0  0
   -1.8800   -1.6000    0.0000 C   0  0  2  0  0  0
   -0.4900   -1.3900    0.0000 C   0  0
    0.6400   -1.9000    0.0000 C   0  0
    2.1400   -2.0600    0.0000 C   0  0
    3.0300   -0.8600    0.0000 C   0  0
    2.4400    0.5100    0.0000 C   0  0
    3.3408    1.7104    0.0000 O   0  0
    4.8301    1.5314    0.0000 C   0  0
    0.9400    0.6800    0.0000 C   0  0
    0.5439    1.5982    0.0000 O   0  0
    0.0400   -0.5200    0.0000 C   0  0
   -1.3800    0.0000    0.0000 C   0  0  1  0  0  0
   -2.6800   -0.9700    0.0000 C   0  0
   -3.9200   -1.1100    0.0000 C   0  0
   -2.9700   -2.4500    0.0000 N   0  0
   -3.1881   -3.9341    0.0000 C   0  0
    0.2000    0.0000    0.0000 C   0  0
    0.8600    1.1200    0.0000 C   0  0
    1.8560    1.0302    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
 17 16  1  1
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  6  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23  3  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
31074

> <plate>
HYCPK24643

> <well>
E7

> <supplier_cmpd_name>
Sinomenine hydrochloride

> <ctcr_id>
3742

> <supplier_cmpd_id>
HY-15122A

> <smiles>
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{Sinomenine,115-53-7,115537,Cucoline,Kukoline,Coculine,"Sabianine A","CCRIS 1550",UNII-63LT81K70N,UNII63LT81K70N,CHEBI:9163,CHEMBL248095,63LT81K70N,SNM,SR-05000002170,SR05000002170,"EINECS 204-094-6",
"EINECS 2040946","BRN 0095280","Sinomenine,(S)","Sinomenine (Cucoline)",Spectrum2_001242,Spectrum2001242,Spectrum2-001242,"Spectrum2 001242",Spectrum3,T2726,T2921,NSC785175,1505253,"Sinomenine hydroch
loride",SINOMENINE}

> <pdid>
PD000544

> <targets>
{Apoptosis,Autophagy,NF-ºB,Opioid Receptor}

> <classes>
{antiinflammatory,LD50 (po) 580 mg/kg,(ip) 285 mg/kg(mouse),analgesic,weak abortifacient,immunosuppressant,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{5459308}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7543    0.0000 C   0  0
    3.9015    0.7457    0.0000 O   0  0
    5.1971   -1.5061    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
31075

> <plate>
HYCPK24637

> <well>
B20

> <supplier_cmpd_name>
(S)-Flurbiprofen

> <ctcr_id>
7477

> <supplier_cmpd_id>
HY-15123

> <smiles>
C[C@H](C(O)=O)c1ccc(c(F)c1)c2ccccc2

> <pd_targets>
{PTGS1,PTGS2,FABP2,FABP1,KMT2A,MEN1,TSHR,AKR1C2,AKR1C3,SLC22A6,ASIC1,CYP2C19,MAPT,HPGD,CYP1A2,APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,CYP2C9,HIF1A,LMNA,ALD}

> <pathway_gtopdb>
{Enzyme,"Auxiliary transport protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Oxidoreductase,"Fatty acid binding protein family",Reader,"Family A G protein-coupled recepto
r","Electrochemical transporter","Ligand-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Acid-sensing ion channel","Glycohormone receptor","SLC2
2 family of organic cation and anion transporters","Other cytosolic protein","Transcription factor","Other nuclear protein","Cytochrome P450",Protease,"Cytochrome P450 family 2","Cytochrome P450 famil
y 1","Aspartic protease","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Aspartic protease AD clan","Cytochrome P450 2C19","Cytochrome P450 1A1","Aspartic protease A22A subfamily","Cytochrome
 P450 2C9","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Ion channels","Eicosanoid turnover","Fatty acid-binding proteins","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-ga
ted ion channels",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","SLC22 family of organic cation and anion transporters","Acid-sensing (proton-gated) ion channels (ASICs)","
Organic anion transporters (OATs)","Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport","Ion channel transport","Fatty acid metabolism","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Triglyceride metabolism","Regulation of lipid metabolism by PPARalpha","Leishmania infection","Metabolism of steroids","Transport of bile salts and organic a
cids","metal ions and amine compounds","Stimuli-sensing channels","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Triglyceride catabolism","PPARA activates gene expression","Leishman
ia parasite growth and survival","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"
,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Organic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 24-hydroxycholesterol","Neuronal System","Cellular responses to external stimuli","Cell Cycle","Biological oxidations","Transmission across Chemical Synapses","C
ellular responses to stress",Mitotic,"Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","M Phase","Cytochrome P
450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","
Mitotic Metaphase and Anaphase",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Mitotic Anaphase","CYP2E1 reactions","Activation of AMPK downstream of NMDARs",
"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{APH1B,BACE1,IKBKG,PSEN1,PSEN2,PTGS1,PTGS2}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{esflurbiprofen,51543-39-6,51543396,(S)-flurbiprofen,(S)flurbiprofen,"(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic acid","(S)(+)2Fluoroalphamethyl4biphenylacetic acid",S-Flurbiprofen,SFlurbiprofen,"
(S)-2-(2-Fluoro-(1,1'-biphenyl)-4-yl)propanoic acid","(S)2(2Fluoro(1,1'biphenyl)4yl)propanoic acid",UNII-J5ZZK9P7MX,UNIIJ5ZZK9P7MX,"(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid","(2S)2(2fluorobiphenyl
4yl)propanoic acid",(S)-2-(2-fluorobiph,(S)2(2fluorobiph,T0291,S1679,Flurbiprofen}

> <pdid>
PD002326

> <targets>
{Others,COX,PGE synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{72099}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    5.2210   -0.1301    0.0000 C   0  0
    3.7443    0.1334    0.0000 O   0  0
    2.7765   -1.0137    0.0000 C   0  0
    3.2862   -2.4244    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.5133   -2.9102    0.0000 C   0  0
   -1.9909   -3.1685    0.0000 C   0  0
   -2.5062   -4.5772    0.0000 C   0  0
   -1.5438   -5.7278    0.0000 C   0  0
   -0.0662   -5.4697    0.0000 C   0  0
    0.4490   -4.0609    0.0000 C   0  0
    1.9275   -3.8027    0.0000 C   0  0
    2.8905   -4.9528    0.0000 F   0  0
    2.4424   -2.3939    0.0000 F   0  0
    3.4050   -3.5440    0.0000 F   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
M  CHG  2  22   1  24  -1
M  END
> <name>
CCI_2022

> <id>
31076

> <plate>
HYCPK24640

> <well>
H10

> <supplier_cmpd_name>
(S)-(-)-Bay-K-8644

> <ctcr_id>
15178

> <supplier_cmpd_id>
HY-15124

> <smiles>
COC(=O)C1=C(C)NC(=C([C@H]1c2ccccc2C(F)(F)F)[N+](=O)[O-])C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15124,(S)-(-)-Bay-K-8644,(S)-(-)-Bay-K-8644}

> <pdid>
PD015366

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
   15.4089   -1.4844    0.0000 N   0  0
   14.3320   -2.5285    0.0000 C   0  0
   14.6982   -3.9831    0.0000 O   0  0
   12.8886   -2.1173    0.0000 N   0  0
   12.5203   -0.6632    0.0000 C   0  0
   11.0769   -0.2551    0.0000 C   0  0
   10.0017   -1.3010    0.0000 C   0  0
   10.3700   -2.7551    0.0000 C   0  0
   11.8135   -3.1632    0.0000 C   0  0
    8.5566   -0.8956    0.0000 C   0  0
    7.4824   -1.9437    0.0000 C   0  0
    7.8532   -3.3972    0.0000 O   0  0
    6.0373   -1.5383    0.0000 N   0  0
    4.9622   -2.5843    0.0000 C   0  0
    3.5188   -2.1762    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    4.2257    0.3239    0.0000 C   0  0
    5.6691   -0.0842    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 N   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
    1.0157    5.5663    0.0000 Br  0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -5.4558    0.0000 Cl  0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    3.0000   -2.8580    0.0000 Br  0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 19 16  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 19  1  0
 36 29  1  0
M  END
> <name>
CCI_2022

> <id>
31077

> <plate>
HYCPK24641

> <well>
H18

> <supplier_cmpd_name>
Lonafarnib

> <ctcr_id>
7529

> <supplier_cmpd_id>
HY-15136

> <smiles>
NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35

> <pd_targets>
{KRAS,HRAS,FNTA,FNTB,NRAS,ABCB1}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein",Enzyme,Transporter,Transferase,"Primary active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"3.6.5.2 Small monomeric GTPases","ATP-binding cassette transporter family","2.5.1.58 Protein farnesyltransferase","RAS subfamily","ABCB subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Abacavir transport and metabolism","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal 
transmission","Abacavir transmembrane transport","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","G alpha (i) signalling events","Post NMDA receptor activation even
ts","Visual phototransduction","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","The phototransduction cascade","Ras activation upon Ca2+ influx through NMDA receptor
",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{FNTA,HRAS,KRAS,NRAS}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{cc-590,cc590,MLS006010423,MLS006011106,GTPL8024,"Lonafarnib, >=98 (HPLC)",BDBM14459,CHEBI:47097,DTXSID90172927,BCP07027,EX-A1630,EXA1630,ZINC3950115,NSC719467,s2797,AKOS005145760,CCG-270312,CCG270312
,CS-0792,CS0792,DB06448,NSC-719467,SB16694,NCGC00346707-01,NCGC0034670701,AC-32661,AC32661,AS-56182,AS56182,T6302,S2797,Lonafarnib}

> <pdid>
PD010566

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{148195}

$$$$
CCI_2022
  SciTegic11012413012D

 35 42  0  0  1  0            999 V2000
   -1.7668    6.0997    0.0000 C   0  0
   -2.5381    4.8132    0.0000 N   0  0
   -1.8100    3.5000    0.0000 C   0  0  1  0  0  0
   -0.2400    3.5200    0.0000 C   0  0
    0.5000    2.1800    0.0000 C   0  0  2  0  0  0
   -1.0600    2.1800    0.0000 O   0  0
   -1.8300    0.9300    0.0000 C   0  0  2  0  0  0
   -3.1401    0.1996    0.0000 C   0  0
   -2.6500    2.2500    0.0000 C   0  0  1  0  0  0
   -4.1488    2.2849    0.0000 O   0  0
   -4.9300    1.0044    0.0000 C   0  0
   -0.9800   -0.7800    0.0000 N   0  0
   -2.1300   -1.4600    0.0000 C   0  0
   -3.3200   -0.7600    0.0000 C   0  0
   -4.5500   -1.4800    0.0000 C   0  0
   -4.5800   -2.7700    0.0000 C   0  0
   -3.3400   -3.4700    0.0000 C   0  0
   -2.1300   -2.7900    0.0000 C   0  0
    0.2400   -2.7700    0.0000 C   0  0
    1.4300   -3.4700    0.0000 C   0  0
    1.7600   -4.9700    0.0000 C   0  0
    3.2600   -5.0800    0.0000 N   0  0
    3.8500   -3.6300    0.0000 C   0  0
    5.2941   -3.2244    0.0000 O   0  0
    2.6600   -2.7500    0.0000 C   0  0
    2.6800   -1.4600    0.0000 C   0  0
    3.7900    0.5600    0.0000 C   0  0
    4.9600    1.2800    0.0000 C   0  0
    4.9600    2.6300    0.0000 C   0  0
    3.8100    3.2900    0.0000 C   0  0
    2.6400    2.5900    0.0000 C   0  0
    2.6400    1.2400    0.0000 C   0  0
    1.4900    0.5400    0.0000 N   0  0
    1.4500   -0.7600    0.0000 C   0  0
    0.2400   -1.4400    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  3  1  0
  9 10  1  1
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 20  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33  5  1  0
 33 34  1  0
 34 26  1  0
 34 35  2  0
 35 12  1  0
 35 19  1  0
M  END
> <name>
CCI_2022

> <id>
31078

> <plate>
HYCPK24642

> <well>
F10

> <supplier_cmpd_name>
Staurosporine

> <ctcr_id>
7672

> <supplier_cmpd_id>
HY-15141

> <smiles>
CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

> <pd_targets>
{HUNK,MAP2K1,RAF1,TNIK,GSK3B,EGFR,MAPK1,MYLK,LCK,CCND1,CDK4,KDR,CDK2,RPS6KA2,MARK2,RPS6KA5,CAMK1D,CDK6,PIM2,NEK2,MAP3K5,PTK2,PIM1,STK3,PIP5K1A,RPS6KA6,MAP3K13,STK25,PRKACB,PRKX,CSNK1A1L,CSNK1D,TLK1,TL
K2,RIPK4,MAP3K19,DYRK1A,NEK11,SBK3,CDPK1,CCNE1,CDK3,CCNA2,CSNK1A1,CSNK1E,CSNK1G1,CSNK1G2,IGF1R,PRKACA,PRKCG,ABL1,MYO3B,FRK,AURKC,MAPK10,STK36,YES1,PLK4,FLT3,KIT,FLT4,PDGFRB,FGFR3,AURKA,MET,JAK3,TYRO3,
PDGFRA,CCNB1,CDK1,CCNT1,CDK9,CHUK,ZAP70,CHEK2,DAPK1,FLT1,NUAK1,PIM3,MAP4K3,AURKB,BLK,MAP4K4,MAP3K10,MAP3K11,MUSK,DCLK1,DCLK3,MYO3A,ULK3,STK32A,ERN1,MST1R,NEK4,RPS6KB1,ULK1,DYRK2,CDK13,ROCK2,MAP3K1,STK
38,CILK1,CCNO,DYRK3,KSR2,PRKCA,PRKCB,PRKCD,PRKCE,PRKCH,PRKCQ,PRKCZ,SRC,FGR,MAPK9,LYN,BTK,EPHA3,CDK7,SLK,RIPK2,EPHA4,EPHA5,PRKAA1,PHKG2,FYN,FGFR2,PAK5,CAMK2B,PAK3,CAMK2G,CAMKK1,AKT1,AKT3,TGFBR1,CHEK1,M
APKAPK2,MAPK3,LIMK2,MARK3,MAP2K2,STK26,INSRR,ITK,JAK1,RIOK3,SRPK1,ACVR1B,SRPK2,TNK1,ALK,DDR2,DMPK,LATS1,EPHA1,PKN1,PKN2,PLK1,MAPK7,MAPK15,PRKD2,HIPK4,PRKG2,PTK6,PDK1,PRKACG,CCNE2,MAP2K4,MAP2K6,IKBKB,G
RK4,HCK,STK17A,MAP3K4,CLK1,CLK4,MAPK8,CAMKK2,CAMK1G,TEC,NIM1K,CDK5,CDK5R1,ERBB4,HIPK1,AXL,BRAF,MARK1,MARK4,MERTK,CDK8,MAP3K9,CDC42BPA,STK24,CIT,MAP2K5,MAPT,GRK1,HIPK3,MAP3K12,SRPK3,GRK6,SGK1,MAPKAPK3,
PRKCI,MAPK12,STK4,DAPK2,STK16,DAPK3,CLK2,NTRK1,NEK9,CLK3,DSTYK,LIMK1,MYLK2,TNK2,PAK2,PLK2,RET,CCNH,CHRM1,ROCK1,RPS6KA1,TAB1,ROS1,CDK18,CDK14,STK32C,NTRK2,NTRK3,GSK3A,CDK15,STK38L,CDK16,FER,MAP3K7,CDK1
7,PTK2B,TIE1,TYK2,TAOK3,TAOK1,HIPK2,LRRK2,CCNK,CCNA1,EPHA7,EPHB1,DDR1,MKNK2,STK10,EPHA6,FGFR1,TEK,EPHA2,JAK2,PAK4,SYK,PAK1,CAMK2D,PAK6,IKBKE,NEK7,EIF2AK4,STK32B,PFMRK,LATS2,CDC42BPG,NEK1,SIK1,TESK1,PL
K3,EPHB2,ERBB2,PRKD1,PRKG1,MAK,FGFR4,RPS6KA4,PKN3,TSSK6,CAMK2A,PRKD3,AKT2,TBK1,STK11,MAP2K3,MAPK14,SIK2,STK33,TNNI3K,LTK,ANKK1,OSR1,CSNK2A1,CSNK2A2,CSNK2B,CCNB2,CCNB3,INSR,STK17B,CAMK1,IRAK4,BMPR1A,BR
SK1,CAMK4,CDK19,CSF1R,DCLK2,SIK3,CCNC,CCND3,CCNT2,GRK5,CSK,AAK1,BMPR2,CDC42BPB,RECQL,KMT2A,MEN1,MAP3K15,SBK1,BMPR1B,PI4KB,MAPK13,CDKL5,PRPF4B,CDKL1,MAP3K2,SGK3,BCR,CDC7,DBF4,CCNY,HASPIN,KSR1,TTK,RPS6K
A3,MINK1,MYLK4,PIP4K2B,DYRK1B,MAP2K7,MYLK3,PDPK1,STK35,BMP2K,MAP4K5,ABL2,EPHA8,MELK,MKNK1,IRAK3,ACVR1,ACVR2A,NEK5,BRSK2,NUAK2,FES,RPS6KB2,WNK2,MAPKAPK5,MAP3K3,PIK3CG,MAP3K6,STK39,TAOK2,ABCB11,MNAT1,NL
K,ACVR2B,TSSK1B,PRKAA2,ACVRL1,SRMS,TUBA1A,MAPK6,EIF2AK2,SGK2,TSSK2,WNK1,CHRM2,KARS1,CSNK1G3,TXK,SNRK,GRK7,EPHB4,MAP4K1,IRAK1,EPHB6,PIP5K1C,ULK2,MAST1,ERBB3,PNCK,BMX,GAK,PHKG1,EPHB3,NEK8,PBK,PEAK1,CHRM
4,RIOK2,PKNB,CRK2,PHKA1,PHKA2,PHKB,ALDH1A1,MATK,CASK,CDKL2,PIK3C2G,ERN2,GRK2,GRK3,MAP3K21,WEE1,RIOK1,PASK,TSSK3,PIK3CA,CDKL3,NEK3,MAP4K2,OXSR1,GCK,CYP11B2,TERT,MAP3K14,CDK12,RB1,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Unclassified protein","Epigenetic regulator",Transporter,"Structural protein",Kinase,Transferase,"Family A G protein-coupled receptor",Reader,"Pr
imary active transporter",Oxidoreductase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"ATP-binding cassette","Cytochrome P450 family 11","CAMK protein kinas
e group","STE protein kinase group","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","Other protein kinase group","TKL protein kinase group","CK1 protein kinase group",
"Atypical protein kinase group","Monoamine receptor","ABCB subfamily","Cytochrome P450 family 11B","ABCC subfamily","STE protein kinase STE7 family","STE protein kinase STE20 family","CMGC protein kin
ase GSK family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","CAMK protein kinase MLCK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","C
MGC protein kinase CDK family","AGC protein kinase RSK family","CAMK protein kinase CAMK1 family","CAMK protein kinase PIM family","Other protein kinase NEK family","STE protein kinase STE11 family","
Tyrosine protein kinase Fak family","TKL protein kinase MLK family","AGC protein kinase PKA family","CK1 protein kinase CK1 family","Other protein kinase TLK family","TKL protein kinase RIPK family","
CMGC protein kinase DYRK family","Other protein kinase NKF1 family","Tyrosine protein kinase InsR family","AGC protein kinase PKC family","Tyrosine protein kinase Abl family","Other protein kinase AUR
 family","Other protein kinase ULK family","Other protein kinase PLK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Met family","Tyrosine
 protein kinase JakA family","Tyrosine protein kinase Axl family","Other protein kinase IKK family","Tyrosine protein kinase Syk family","CAMK protein kinase RAD53 family","CAMK protein kinase DAPK fa
mily","Tyrosine protein kinase Musk family","CAMK protein kinase DCAMK1 family","AGC protein kinase YANK family","AGC protein kinase DMPK family","AGC protein kinase NDR family","CMGC protein kinase R
CK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","CAMK protein kinase PHk family","CAMK protein kinase CAMK2 family","Other protein kinase CAMKK family","AGC protei
n kinase AKT family","TKL protein kinase STKR family","CAMK protein kinase MAPKAPK family","TKL protein kinase RAF family","TKL protein kinase LISK family","Atypical protein kinase RIO family","CMGC p
rotein kinase SRPK family","Tyrosine protein kinase Ack family","Tyrosine protein kinase DDR family","AGC protein kinase PKN family","CAMK protein kinase PKD family","AGC protein kinase PKG family","A
typical protein kinase PDHK subfamily","AGC protein kinase GRK family","CMGC protein kinase CLK family","AGC protein kinase SGK family","Other protein kinase NAK family","Tyrosine protein kinase Trk f
amily","Tyrosine protein kinase Ret family","Acetylcholine receptor","Tyrosine protein kinase Sev family","Tyrosine protein kinase Fer family","Tyrosine protein kinase Tie family","TKL protein kinase 
LRRK family","Other protein kinase PEK family","CAMK protein kinase TSSK family","CAMK protein kinase unique family","Tyrosine protein kinase Alk family","Other protein kinase CK2 family","TKL protein
 kinase IRAK family","Tyrosine protein kinase Csk family","CMGC protein kinase CDKL family","Atypical protein kinase BCR family","Other protein kinase CDC7 family","Other protein kinase Haspin family"
,"Other protein kinase TTK family","AGC protein kinase PDK1 subfamily","Other protein kinase NKF4 family","Other protein kinase Wnk family","AGC protein kinase MAST family","Other protein kinase TOPK 
family","Other protein kinase WEE family","Cytochrome P450 11B2","STE protein kinase unique family","STE protein kinase MSN subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDC2 subfamily","
AGC protein kinase RSK subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MST subfamily","TKL protein kinase LZK subfamily","STE protein kinase YSK 
subfamily","CK1 protein kinase CK1-a","CMGC protein kinase Dyrk1 subfamily","Other protein kinase Nek11","AGC protein kinase PKC alpha subfamily","STE protein kinase NinaC subfamily","CMGC protein kin
ase JNK subfamily","CMGC protein kinase CDK9 subfamily","CAMK protein kinase NuaK subfamily","STE protein kinase KHS subfamily","TKL protein kinase MLK subfamily","AGC protein kinase p70 subfamily","C
MGC protein kinase Dyrk2 subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase MAK","AGC protein kinase PKC delta subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK 
subfamily","CAMK protein kinase AMPK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKB subfamily","STE protein kinase PAKA subfamily","Other protein kinase Meta subfamily","TKL protei
n kinase STKR Type 1 subfamily","CAMK protein kinase CHK1 subfamily","CAMK protein kinase MAPKAPK subfamily","TKL protein kinase LIMK subfamily","Atypical protein kinase RIO3 subfamily","AGC protein k
inase GEK subfamily","CMGC protein kinase ERK5","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","CAMK protein kinase NIM1 subfamily","CMGC protein kinase CDK8 subfamily","AGC p
rotein kinase CRIK subfamily","AGC protein kinase PKC iota subfamily","CMGC protein kinase p38 subfamily","Other protein kinase PLK2","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC 
protein kinase TAIRE subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase TAK1 subfamily","STE protein kinase TAO subfamily","AGC protein kinase PKC eta subfamily","CAMK protein kinase 
MNK subfamily","Other protein kinase GCN2 subfamily","CAMK protein kinase QIK subfamily","TKL protein kinase TESK subfamily","CAMK protein kinase LKB subfamily","TKL protein kinase HH498 subfamily","C
AMK protein kinase BRSK subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase ASK","STE protein kinase MEKK2","CAMK protein kinase MELK subfamily","TKL protein kinase STKR1","STE p
rotein kinase FRAY subfamily","CMGC protein kinase nmo subfamily","Tyrosine protein kinase Srm","CMGC protein kinase ERK3","Other protein kinase PKR","CK1 protein kinase CK1-g","Atypical protein kinas
e RIO2 subfamily","AGC protein kinase BARK subfamily","Atypical protein kinase RIO1 subfamily","CAMK protein kinase PASK subfamily","Other protein kinase Nek1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporter family",Tubulins,"Cytochrome P450",
"CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Conta
ining PKA",PKG,"PKC families","Lipid modifying kinases","CK1: Casein kinase 1",Atypical,"Acetylcholine receptors (muscarinic)","ABCB subfamily","Miscellaneous protein kinases",CYP11,CYP17,CYP19,"CYP20
 and CYP21 families","ABCC subfamily","CAMK-like (CAMKL) family","STE20 family","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","STE7 family","Mitogen-activated protein kinases (MAP kina
ses)","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent kinase (CDK) family","RSK family","CAMK1 family","PIM family","Other protein kinases","STE11 family","Type I PIP kinases (1-phosphatid
ylinositol-4-phosphate 5-kinase family)","TKL: Tyrosine kinase-like","Protein kinase A (PKA) family","Casein kinase 1 (CK1) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","Protein kinase C (PKC) family","Death-associated kinase (DAPK) family","DCAMKL family","YANK family","DMPK family","NDR family","RCK family","Phosphorylase kinase (PHK) family","CAMK2 fami
ly","Akt (Protein kinase B","PKB) family","MAPK-Activated Protein Kinase (MAPKAPK) family","RIO family","SRPK family","Protein kinase N (PKN) family","Protein kinase D (PKD) family","Protein kinase G 
(PKG) family","PDHK family","G protein-coupled receptor kinases (GRKs)","CLK family","SGK family","Testis specific kinase (TSSK) family","CAMK-unique family","1-phosphatidylinositol 4-kinase family","
Cyclin-dependent kinase-like (CDKL) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","PDK1 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","MAST famil
y","CASK family","Phosphatidylinositol-4-phosphate 3-kinase family",Hexokinases,"STE-unique family","HUNK subfamily","MSN subfamily","GSK subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily",
"Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","RSK subfamily","MARK subfamily","MSK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","MST subfamily","Mixed Lineage K
inase (MLK) family","YSK subfamily","Tousled-like kinase (TLK) family","Receptor interacting protein kinase (RIPK) family","STE20 subfamily","Dyrk1 subfamily","NKF1 family","Alpha subfamily","NinaC su
bfamily","Aurora kinase (Aur) family","JNK subfamily","Unc-51-like kinase (ULK) family","Polo-like kinase (PLK) family","IKK family","CHK1 subfamily","NuaK subfamily","KHS subfamily","IRE family","p70
 subfamily","Dyrk2 subfamily","CRK7 subfamily","Rho kinase","RAF family","Delta subfamily","CDK7 subfamily","SLK subfamily","AMPK subfamily","PAKB subfamily","PAKA subfamily","CAMKK family","Receptor 
serine/threonine kinase (RSTK) family","MAPKAPK subfamily","LIM domain kinase (LISK) family","RIO3 subfamily","GEK subfamily","Erk7 subfamily","HIPK subfamily","GRK4 subfamily","NIM1 subfamily","CDK8 
subfamily","Other DMPK family kinases","Opsin/rhodopsin kinases","Iota subfamily","p38 subfamily","NAK family","Other-unique family","TAIRE subfamily","CDK5 subfamily","TAO subfamily","Leucine-rich re
peat kinase (LRRK) family","Eta subfamily","MKN subfamily","PEK family","QIK subfamily","LKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","BRSK subfamily","CDK4 subfamily","PRP4
 subfamily","Haspin family","TTK family","Casein kinase 2 (CK2) family","NKF4 family","Numb-associated kinase (NAK) family","MELK subfamily","Wnk family","FRAY subfamily","nmo subfamily","CDK9 subfami
ly","SNRK subfamily","TOPK family","RIO2 subfamily","Beta-adrenergic receptor kinases (&beta;ARKs)","WEE family","RIO1 subfamily","PASK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor
 family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Fak family","LZK subfamily","Type II RTKs: Insulin receptor family","Abl family","Type III RTKs: PDGFR"
,CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Janus kinase (JakA) family","Type XI RTKs:
 TAM (TYRO3-","AXL- and MER-TK) receptor family","Syk family","MLK subfamily","Type IX RTKs: MuSK","Tec family","Type XIII RTKs: Ephrin receptor family","Meta subfamily","Type I receptor serine/threon
ine kinases","LIMK subfamily","Ack family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type VII RTKs: Neurotrophin receptor/Trk fa
mily","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fer family","TAK1 subfamily","Type XII RTKs: TIE family of angiopoietin receptors","GCN2 subfamily","TESK subfamily","HH498 subfamily","Csk 
family","Type II receptor serine/threonine kinases","Other PEK family kinases"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Disease,"Signal Transduction","Immune System","Gene expression (Transcription)","Cell Cycle",Metabolism,"Neuronal System","Developmental Biology","Programmed 
Cell Death","Extracellular matrix organization","Metabolism of proteins",Autophagy,"DNA Repair","Metabolism of RNA","Muscle contraction","Organelle biogenesis and maintenance",Hemostasis,"Circadian Cl
ock","Cell-Cell communication","Vesicle-mediated transport","Transport of small molecules","Cellular responses to stress","Infectious disease","Signaling by GPCR","Signaling by Receptor Tyrosine Kinas
es","Innate Immune System","Signaling by Rho GTPases","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Hippo",
"Metabolism of lipids","Transmission across Chemical Synapses","Intracellular signaling by second messengers","Nervous system development","Cytokine Signaling in Immune system","Adaptive Immune System
",Apoptosis,"ECM proteoglycans","Signaling by Hedgehog","Unfolded Protein Response (UPR)","MTOR signalling",Macroautophagy,"Metabolism of carbohydrates","DNA Double-Strand Break Repair","MAPK family s
ignaling cascades","rRNA processing","Signaling by NODAL","Non-integrin membrane-ECM interactions","Cardiac conduction","The citric acid (TCA) cycle and respiratory electron transport","Cilium Assembl
y","Cell surface interactions at the vascular wall","Death Receptor Signalling","Signaling by Non-Receptor Tyrosine Kinases","Cell junction organization","Platelet homeostasis","Signaling by TGFB fami
ly members","Disorders of Developmental Biology","Membrane Trafficking","Ion channel transport","Signaling by WNT",Translation,"Biological oxidations","Cell Cycle Checkpoints","Signaling by Nuclear Re
ceptors","Chromosome Maintenance","Platelet activation","signaling and aggregation","Cellular Senescence","SARS-CoV Infections","GPCR downstream signalling","Signaling by NTRKs","Toll-like Receptor Ca
scades","RHO GTPase Effectors","HIV Infection","Signaling by VEGF","Generic Transcription Pathway","Regulation of mitotic cell cycle","Leishmania infection","FLT3 signaling in disease","Phospholipid m
etabolism","Neurotransmitter receptors and postsynaptic signal transmission","DAG and IP3 signaling","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","Signaling by Type 1 Insulin-like G
rowth Factor 1 Receptor (IGF1R)","PIP3 activates AKT signaling","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by FGFR in disease","Axon guidance","Signaling by Interleukins"
,"Signaling by PDGFR in disease","TCR signaling","Caspase activation via extrinsic apoptotic signalling pathway","M Phase","Oncogenic MAPK signaling","Hedgehog 'on' state","IRE1alpha activates chapero
nes","Signaling by MST1","mTORC1-mediated signalling","Selective autophagy","Glycogen metabolism","Signaling by TGF-beta Receptor Complex in Cancer","Homology Directed Repair","MAPK1/MAPK3 signaling",
"Apoptotic execution phase","Interferon Signaling","rRNA processing in the nucleus and cytosol","Regulation of signaling by NODAL","Ion homeostasis","Sphingolipid metabolism","Signaling by WNT in canc
er","Pyruvate metabolism and Citric Acid (TCA) cycle","Anchoring of the basal body to the plasma membrane","Signaling by NOTCH1 in Cancer","p75 NTR receptor-mediated signalling","GPCR ligand binding",
"Signaling by SCF-KIT","Signaling by PTK6","Fcgamma receptor (FCGR) dependent phagocytosis","Neutrophil degranulation","Response of EIF2AK4 (GCN2) to amino acid deficiency","Cell-extracellular matrix 
interactions","Nitric oxide stimulates guanylate cyclase","Signaling by FGFR","Signaling by BMP","Disorders of Nervous System Development","Regulation of lipid metabolism by PPARalpha","Clathrin-media
ted endocytosis","Stimuli-sensing channels","PI3K/AKT Signaling in Cancer","Metabolism of steroids","Beta-catenin independent WNT signaling","MAPK6/MAPK4 signaling","Influenza Infection","tRNA Aminoac
ylation","Fc epsilon receptor (FCERI) signaling","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","Signaling by ERBB2","G2/M Checkpoints","ESR-mediated signaling","Telo
mere Maintenance","Costimulation by the CD28 family","Response to elevated platelet cytosolic Ca2+","Oxidative Stress Induced Senescence","SARS-CoV-1 Infection","G alpha (q) signalling events","Signal
ing by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","RHO GTPases activate PAKs","Host Interactions of HIV factors","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","APC/C-mediated de
gradation of cell cycle proteins","Parasite infection","Signaling by FLT3 ITD and TKD mutants","PI Metabolism","Activation of NMDA receptors and postsynaptic events","CaM pathway","Leishmania parasite
 growth and survival","G2/M Transition","G0 and Early G1","IGF1R signaling cascade","Glutamate binding","activation of AMPA receptors and synaptic plasticity","PTEN Regulation","Insulin receptor signa
lling cascade","Drug resistance of KIT mutants","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","Signaling by FGFR3 in disease","Semaphorin interactions","Interleukin
-2 family signaling","Drug resistance of PDGFR mutants","Toll Like Receptor 4 (TLR4) Cascade","Generation of second messenger molecules","Caspase activation via Dependence Receptors in the absence of 
ligand","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by RAS mutants",Mitophagy,"Toll Like Receptor 2 (TLR2) Cascade","G alpha (i) signalling events","EPH-Ephrin si
gnaling","HIV Life Cycle","Glycogen breakdown (glycogenolysis)","Signaling by FGFR2 in disease","Signaling by ROBO receptors","Loss of Function of SMAD2/3 in Cancer","HDR through Homologous Recombinat
ion (HRR) or Single Strand Annealing (SSA)","RAF/MAP kinase cascade","Apoptotic cleavage of cellular proteins","Antiviral mechanism by IFN-stimulated genes","Major pathway of rRNA processing in the nu
cleolus and cytosol","RHO GTPases activate PKNs","Sphingolipid de novo biosynthesis","G1 Phase","Signaling by AMER1 mutants","Pyruvate metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","S
ignaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RHO GTPases activate CIT","G alpha (s) signalling events","p75NTR signals via NF-kB","Mitotic Prophase","RET signaling","Class A/1 (Rhodopsin-like
 receptors)","Signaling by NTRK3 (TRKC)","Interferon alpha/beta signaling","PTK6 promotes HIF1A stabilization","Role of phospholipids in phagocytosis","G alpha (z) signalling events","Signaling by FGF
R1 in disease","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","cGMP effects","Signaling by FGFR4","L1CAM interactions","Pervasive developmental disorders","PPARA 
activates gene expression","Transcriptional Regulation by VENTX","Cargo recognition for clathrin-mediated endocytosis","Constitutive Signaling by AKT1 E17K in Cancer","Interleukin-1 family signaling",
"Bile acid and bile salt metabolism","Ca2+ pathway","PTK6 Down-Regulation","NS1 Mediated Effects on Host Pathways","Cytosolic tRNA aminoacylation","FCERI mediated Ca+2 mobilization","Golgi Associated 
Vesicle Biogenesis","Ethanol oxidation","Downregulation of ERBB2 signaling","G2/M DNA damage checkpoint","Extra-nuclear estrogen signaling","FOXO-mediated transcription","Cytochrome P450 - arranged by
 substrate type","Extension of Telomeres","CD28 co-stimulation","G1/S Transition","Platelet degranulation","SARS-CoV-1 Genome Replication and Transcription","Gastrin-CREB signalling pathway via PKC an
d MAPK","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","Regulation of TP53 Activ
ity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Leishmania phagocytosis","STAT5 activation downstream of FLT3 ITD mutants","Synthesis of PIPs at the plasma membran
e","Post NMDA receptor activation events","Calmodulin induced events","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","IRS-related events triggered by IGF1
R","Trafficking of AMPA receptors","Regulation of PTEN stability and activity","IRS-mediated signalling","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"
PP2A and IER3 Regulate PI3K/AKT Signaling","Signaling by FGFR3 point mutants in cancer","Sema4D in semaphorin signaling","Interleukin-15 signaling","Imatinib-resistant PDGFR mutants","MyD88-independen
t TLR4 cascade","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Signaling downstream of RAS mutants","Receptor Mediated Mitophagy","TP53 Regulates Transcription 
of DNA Repair Genes","Toll Like Receptor TLR6:TLR2 Cascade","Visual phototransduction","EPHA-mediated growth cone collapse","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","Activatio
n of RAC1","Ephrin signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","HDR through Homologous Recombination (HRR)","Negative regulation of MAPK pathway","ISG15 antiviral mechanism","Activate
d PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","RAS processing","Cyclin D associated events in G1","Truncations of AMER1 destabilize the destruction complex",
"Regulation of pyruvate dehydrogenase (PDH) complex","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Signalling to ERK5","p75NTR recruits signalling complexes","Nuclear Envelope Breakdown",
"Amine ligand-binding receptors","Activation of TRKA receptors","Activated NTRK3 signals through PI3K","Interleukin-2 signaling","Regulation of IFNA signaling","EPHB-mediated forward signaling","FGFR1
 mutant receptor activation","Downstream signaling of activated FGFR4","Recycling pathway of L1","Loss of function of MECP2 in Rett syndrome","Synthesis of PIPs at the Golgi membrane","Role of ABL in 
ROBO-SLIT signaling","Negative regulation of FGFR4 signaling","CRMPs in Sema3A signaling","Interleukin-1 signaling","Synthesis of bile acids and bile salts","Inhibition of PKR","SEMA3A-Plexin repulsio
n signaling by inhibiting Integrin adhesion","Assembly and cell surface presentation of NMDA receptors","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Estrogen-stimulated signaling 
through PRKCZ","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Endogenous sterols","Telomere Extension By Telomerase","CD28 dependent PI3K/Akt signaling","Cyclin E as
sociated events during G1/S transition","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","Prolonged ERK activation events","MAP kinase activation","Nef-mediates down modulation
 of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic proteins","FCGR3A-mediated phagocytosis
","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","PKA-mediated phosphorylation of CREB","ADORA2B mediated anti-inflammatory cytokines production","Loss of proteins 
required for interphase microtubule organization from the centrosome","Trafficking of GluR2-containing AMPA receptors","FCGR3A-mediated IL10 synthesis","PI3K Cascade","FGFR3 mutant receptor activation
","Regulation of TP53 Activity through Phosphorylation","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","Separation of Sister Chromatids","Sema4D i
nduced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","The phototransduction cascade","Signalling to RAS","Transcription of the HIV genome","Nef and s
ignal transduction","Activated point mutants of FGFR2","Activation of RAC1 downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Negative feedback regulation of MAPK pathway","Regulation
 of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","Long-term potentiation","Activation of NIMA Kinases NEK9",NEK6,NEK7,"CD163 mediating an anti-inflammatory response","M
uscarinic acetylcholine receptors","NGF-independant TRKA activation","Depolymerisation of the Nuclear Lamina","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","Loss of ph
osphorylation of MECP2 at T308","Spry regulation of FGF signaling","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Signaling by cytosolic FGFR1 fusion mutants","Phosphorylation
 of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Regula
tion of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","RSK activation","PKA activation","Loss of Nlp from mitotic centroso
mes","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1",Inactivation,"recovery and regulation of the phototransduction cascade","p38MAPK events","HIV Transcript
ion Elongation","activated TAK1 mediates p38 MAPK activation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","JNK (c-Jun kina
ses) phosphorylation and  activation mediated by activated human TAK1","PI5P Regulates TP53 Acetylation","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Acti
vation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKB-mediated events","ERK/MAPK targets","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","Activation of the AP-1 family of transcript
ion factors","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","PDE3B signalling","ERKs are inactivated","Formation of HIV-1 elongation complex c
ontaining HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{staurosporine,160335-45-5,160335455,62996-74-1,62996741,methoxy-methyl-(methylamino)(?)one,methoxymethyl(methylamino)(?)one,(-)-Staurosporine,()Staurosporine,(?)-Staurosporine,(?)Staurosporine,cc-708
,cc708,CHEMBL290084,cid_451705,cid451705,cid-451705,"cid 451705",BDBM31096,DTXSID30911019,ZINC5615681,"3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-1-one","3',2',1'lm)pyrrolo(3,4j)(1,7)benzodiazonin1o
ne",EI-156,Staurosporine}

> <pdid>
PD003511

> <targets>
{NULL,Antibiotic,Apoptosis,Bacterial,Fungal,PKA,PKC}

> <classes>
{Anti-infection,Apoptosis,Epigenetics,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{451705}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0  1  0  0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0  2  0  0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0  2  0  0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0  2  0  0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  END
> <name>
CCI_2022

> <id>
31079

> <plate>
HYCPK24642

> <well>
F18

> <supplier_cmpd_name>
Doxorubicin (hydrochloride)

> <ctcr_id>
4056

> <supplier_cmpd_id>
HY-15142

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{HSP90AA1,HSP90AB1,HIF1A,MAPT,RORC,MAPK1,POLB,SKA,FTL,KEAP1,NFE2L2,S100A4,THRB,STX1,ALDH1A1,FFP,NS1,ALD,GLF,KMT2A,MEN1,RECQL,KDM4E,STAT6,APAF1,BLM,USP2,TGR,NPSR1,CYP3A4,TIM23,BRCA1,POL,"REVERSE TRANSC
RIPTASE",HINDIIIR,NR5A1,TOP1,TOP2A,TOP2B,RAD51,HTR1B,HTR4,CISD1,LANA1,TERT,RNASE1,ALOX15,CASP9,CASP1,MMP2,ABCB1,PAX8,DHCR7,EBP,ABCC1,CHRM1,ERBB2,LCK,EPAS1,SLCO1B3,AURKA,FYN,ABCC4,NS3,HTT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Kinase,Oxidoreductase,Transferase,Isomerase,Re
ader,Eraser,Protease,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase
",Bromodomain,"Lysine demethylase","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","M
etallo protease","ATP-binding cassette","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","
Jumonji domain-containing","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 5 group A","Monoamine receptor","Cystein
e protease CD clan","Metallo protease MAM clan","ABCB subfamily","ABCC subfamily","TK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Other protein kinase group",
"Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C19 
family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 5 group A member 1","Serotonin receptor","Cysteine protease C14 family","Metallo protease M10A subfamily","Ace
tylcholine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Other protein kinase AUR family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Serine prot
ease","Serine protease PA clan","Serine protease S29 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Transcription factors","Peptidases and proteinases","G protein
-coupled receptors","Cytochrome P450","Heat shock proteins","DNA topoisomerases","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","SLC superfamily of solute carrie
rs","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","STAT transcription factors","CA: Cysteine (C) 
Peptidases","Neuropeptide S receptor","CYP3 family","5A. Fushi tarazu F1-like receptors","5-Hydroxytryptamine receptors",Lipoxygenases,"CD: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","ABCB 
subfamily","ABCC subfamily","Acetylcholine receptors (muscarinic)","Receptor kinases","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","C19: U
biquitin-specific protease","C14: Caspase","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Other protein kinases","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Immune System","DNA Repair","Vesicle-mediated transport","Metabolism of proteins",Metabolism,"Programmed 
Cell Death",Disease,"Cell Cycle","Signal Transduction",Autophagy,"Developmental Biology",Hemostasis,"Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Innate Immune System","Base Excision Repair","Membrane Trafficking","Post-translational protein modification","Biological oxidations",Apoptosis,"DNA Double-Strand Break Repair","Infectious disea
se","Metabolism of lipids",Mitotic,"Signaling by GPCR","Chromosome Maintenance","Chaperone Mediated Autophagy","Nervous system development","Abacavir transport and metabolism","Platelet activation","s
ignaling and aggregation","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Resolution of 
Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding",SUMOylation,"Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis","
Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Telo
mere Maintenance","Axon guidance","Abacavir transmembrane transport","Fatty acid metabolism","HIV Infection","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Resolution o
f AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","STING mediated induction of hos
t immune responses","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","G2/M Transition","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","Extension of Telomeres","Biosynthesis of DPA-derived SPMs","EPH-Ephrin sign
aling","Arachidonic acid metabolism","Semaphorin interactions","Host Interactions of HIV factors","Bile acid and bile salt metabolism","Platelet degranulation","Post NMDA receptor activation events","
RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","STAT6-mediat
ed induction of chemokines","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Centrosome maturation","SUMOylation of DNA replication proteins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding
 receptors","Telomere Extension By Telomerase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","EPH-ephrin mediated repulsion of cells","Synthesis of Leukotrienes (LT)
 and Eoxins (EX)","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Recycling of bile acids and salts","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Formation of apoptosome","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","T
P53 Regulates Transcription of Caspase Activators and Caspases","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Regul
ation of the apoptosome activity","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regul
ation","ERK/MAPK targets","ERKs are inactivated","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX1","Regulation of MECP2 expression and activity","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{CHD1,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"Doxorubicin Hydrochloride",25316-40-9,25316409,"Doxorubicin HCl","ADRIAMYCIN HYDROCHLORIDE",Adriacin,Adriblastina,Rubex,"Doxorubicin (Adriamycin) HCl","Doxorubicin (hydrochloride)","ADRIAMYCIN, HYDR
OCHLORIDE","Hydroxydaunorubicin hydrochloride",UNII-,UNII,SAM001246768,Prestw-438,CPD000058570,"Doxorubicin hydrochloride"}

> <pdid>
PD000383

> <targets>
{ADC Cytotoxin,AMPK,Antibiotic,Apoptosis,Autophagy,Bacterial,HBV,HIV,Mitophagy,Topoisomerase}

> <classes>
{Antibody-drug Conjugate/ADC Related,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{11387649,443939,657367}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 N   0  0
    7.7808  -10.5183    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
31080

> <plate>
HYCPK24642

> <well>
G15

> <supplier_cmpd_name>
Trichostatin A

> <ctcr_id>
7099

> <supplier_cmpd_id>
HY-15144

> <smiles>
C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C

> <pd_targets>
{MAPT,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,HDA106,F3,HDAH,FTL,SIRT6,NCOR2,SMN1,HD1B,ALDH1A1,SF3B3,NCOR1}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein",Eraser,Hydrolase,Reader,Oxidoreductase,"Histone deacetylase","Methyl-lysine/
arginine binding protein","HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV","HDAC class III","Tudor domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Gene expression (Transcription)","Vesicle-mediated transport","Cell Cycle","DNA Repair","Metabolism of RNA",Metabolism,"Transmission across Chemical S
ynapses","Disorders of Developmental Biology","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcripti
on","Membrane Trafficking",Mitotic,"DNA Double-Strand Break Repair","Metabolism of non-coding RNA","Biological oxidations","Processing of Capped Intron-Containing Pre-mRNA","Neurotransmitter receptors
 and postsynaptic signal transmission","Disorders of Nervous System Development","Signaling by NTRKs","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","trans-Golgi Network Vesicle Buddi
ng","M Phase","Homology Directed Repair","snRNP Assembly","Phase I - Functionalization of compounds","mRNA Splicing","Activation of NMDA receptors and postsynaptic events","Pervasive developmental dis
orders","Signaling by NTRK1 (TRKA)","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase",
"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","mRNA Splicing - Major Pathway","Post NMDA receptor activation ev
ents","Loss of function of MECP2 in Rett syndrome","Nuclear Events (kinase and transcription factor activation)","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone develop
ment","Mitotic Anaphase","Regulation of TP53 Activity","Processing of DNA double-strand break ends","Activation of AMPK downstream of NMDARs","Loss of MECP2 binding ability to 5mC-DNA","NGF-stimulated
 transcription","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","Regula
tion of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"trichostatin A",58880-19-6,58880196,"58880 19 6",Trichostatin,"Trichostatin A (TSA)",TSA,"Tricostatin A",UNII-3X2S926L3Z,UNII3X2S926L3Z,"UNII 3X2S926L3Z","Antibiotic A-300","Antibiotic A300","Antibi
otic A 300",CHEBI:46024,C17H22N2O3,Trichostatin-A,TrichostatinA,S1045}

> <pdid>
PD006326

> <targets>
{HDAC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{444732}

$$$$
CCI_2022
  SciTegic11012413012D

 38 44  0  0  0  0            999 V2000
    5.9821    0.3199    0.0000 N   0  0
    6.2343   -1.1588    0.0000 C   0  0
    7.5748   -1.8319    0.0000 N   0  0
    7.3489   -3.3148    0.0000 C   0  0
    8.4123   -4.3702    0.0000 N   0  0
    8.0303   -5.8216    0.0000 C   0  0
    9.0935   -6.8797    0.0000 C   0  0
    8.7088   -8.3296    0.0000 C   0  0
    7.2599   -8.7222    0.0000 C   0  0
    7.0956  -10.2131    0.0000 C   0  0
    5.8274  -11.0143    0.0000 C   0  0
    4.4104  -10.5223    0.0000 C   0  0
    3.9116   -9.1076    0.0000 C   0  0
    4.7066   -7.8356    0.0000 C   0  0
    6.1967   -7.6641    0.0000 C   0  0
    6.5823   -6.2134    0.0000 C   0  0
    3.3518  -11.5860    0.0000 N   0  0
    3.6830  -13.0397    0.0000 C   0  0
    2.3865  -13.7940    0.0000 C   0  0
    1.2684  -12.7940    0.0000 C   0  0
    1.8740  -11.4217    0.0000 C   0  0
    5.8687   -3.5582    0.0000 N   0  0
    5.2015   -2.2290    0.0000 N   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
    2.7822   -3.1780    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  4 22  2  0
 22 23  1  0
 23  2  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 26  2  0
 36 37  1  0
 37 38  2  0
 38 24  1  0
M  END
> <name>
CCI_2022

> <id>
31081

> <plate>
HYCPK24639

> <well>
G8

> <supplier_cmpd_name>
Bemcentinib

> <ctcr_id>
7661

> <supplier_cmpd_id>
HY-15150

> <smiles>
Nc1nc(Nc2ccc3CCC(CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5

> <pd_targets>
{AXL,FLT3,EGFR,ALK,SRC,RET,KIT,TYRO3,MERTK,AURKA,MET,AURKB,DDR1,KDR,PDGFRA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Other protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase PDGFR family","Tyrosine 
protein kinase EGFR family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Ret family","Other protein kinase AUR family","Tyrosine protein kinase Met fa
mily","Tyrosine protein kinase DDR family","Tyrosine protein kinase VEGFR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIX RTKs: Le
ukocyte tyrosine kinase (LTK) receptor family","Src family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type IV 
RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,Hemostasis,"Gene expression (Transcription)","Cell Cycle","Extracellular matrix organization","Signaling by Receptor Tyrosine Kinases","Signaling
 by GPCR","Nervous system development","Diseases of signal transduction by growth factor receptors and second messengers","Cell surface interactions at the vascular wall","RNA Polymerase II Transcript
ion",Mitotic,"Non-integrin membrane-ECM interactions","Signaling by VEGF","Signaling by Insulin receptor","GPCR downstream signalling","Signaling by NTRKs","Axon guidance","Signaling by KIT in disease
","Generic Transcription Pathway","M Phase","Signaling by PDGFR in disease","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","RE
T signaling","Drug resistance of KIT mutants","Transcriptional Regulation by TP53","Semaphorin interactions","Mitotic Metaphase and Anaphase","Drug resistance of PDGFR mutants","IRS-mediated signallin
g","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","Dasatinib-resistant KIT mutants","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Mitotic Anaphase","VEGFR2 m
ediated cell proliferation","Imatinib-resistant PDGFR mutants","PI3K Cascade","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","Sema4D mediat
ed inhibition of cell attachment and migration","Separation of Sister Chromatids","p38MAPK events"}

> <broad_targets>
{AXL}

> <broad_moa>
{"AXL kinase inhibitor"}

> <synonyms>
{BCP21180,C30H34N8,Bemcentinib,R428,1037624-75-1,1037624751,BGB324,R-428,BGB-324,UNII-0ICW2LX8AS,UNII0ICW2LX8AS,0ICW2LX8AS,CHEMBL3809489,SYN1131,CS-1046,CS1046,HY-15150,HY15150,QC-11751,QC11751,"R 428
",W-5845,W5845,"Bemcentinib (USAN)","R428 (BGB324)","Bemcentinib (USAN/INN)",BemcentinibR428BGB,T6269,S2841,SY-R428}

> <pdid>
PD003525

> <targets>
{Axl,"TAM Receptor"}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46215462}

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 O   0  0
   -7.8026   -1.5057    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3929    6.0001    0.0000 C   0  0
  -10.3908    7.5009    0.0000 C   0  0
  -11.6890    8.2540    0.0000 C   0  0
  -11.6891    9.7540    0.0000 C   0  0
  -12.9881   10.5040    0.0000 C   0  0
  -12.9851   12.0048    0.0000 O   0  0
  -11.6850   12.7530    0.0000 C   0  0
  -14.2872    9.7540    0.0000 C   0  0
  -15.5885   10.5017    0.0000 O   0  0
  -16.8865    9.7499    0.0000 C   0  0
  -14.2872    8.2540    0.0000 C   0  0
  -12.9881    7.5040    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987    5.6236    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 18  1  0
 13 28  1  0
 28 29  2  0
 29  8  1  0
  5 30  1  0
 30 31  2  0
 31  2  1  0
M  END
> <name>
CCI_2022

> <id>
31082

> <plate>
HYCPK24638

> <well>
H7

> <supplier_cmpd_name>
SBE13 (Hydrochloride)

> <ctcr_id>
11415

> <supplier_cmpd_id>
HY-15158

> <smiles>
Clc1ncc(COc2c(OC)cc(CNCCc3cc(OC)c(OC)cc3)cc2)cc1.Cl

> <pd_targets>
{FTL}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{1052532-15-6,1052532156,"SBE13 hydrochloride","SBE 13 hydrochloride","SBE 13 HCl","SBE13 (Hydrochloride)","SBE-13 HCl","SBE13 HCl",MLS000538104,C24H27ClN2O4.ClH,"SBE-13 HCl;SBE13 HCl","SBE13 HCl;SBE1
3 HCl",CHEMBL1584055,SCHEMBL18797681,AOB6814,DTXSID10474576,EX-A81,EXA81,T2271}

> <pdid>
PD070066

> <targets>
{"Polo-like Kinase",PLK1,PLK2,PLK3,Apoptosis,Autophagy,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11948807}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -1.2989    0.7502    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0
    7.7989   -4.5002    0.0000 C   0  0
    9.0981   -3.7506    0.0000 C   0  0
    9.0985   -2.2506    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7988    3.0002    0.0000 N   0  0
    9.0981    2.2506    0.0000 C   0  0
    9.0985    0.7506    0.0000 C   0  0
    5.2000    3.0000    0.0000 N   0  0
    3.9000    2.2500    0.0000 C   0  0
    3.8990    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3010    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
31083

> <plate>
HYCPK24645

> <well>
E20

> <supplier_cmpd_name>
Zotiraciclib

> <ctcr_id>
11554

> <supplier_cmpd_id>
HY-15166

> <smiles>
CN1C/C=C/CCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1

> <pd_targets>
{CSF1R,JAK1,CDK1,JAK2,CDK5,TYK2,FLT3,CDK3,CYP2D6,CDK9,CCNK,CCNE1,CDK2,CDK5R1,CCNA1,CCNA2,CCNB1,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","TK protein kinase group","CMGC protein kinase group","Cytochrome P450 family 2D","Tyrosine protein kinase PDGFR family","T
yrosine protein kinase JakA family","CMGC protein kinase CDK family","Cytochrome P450 2D6","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily
","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","TK: Tyrosi
ne kinase","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","CDK5 subfamily","CDK9 subfamily","CDK7 subfamily","Type I
II RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cell Cycle","Signal Transduction",Metabolism,Disease,"RNA Polymerase II Transcription","Cytokine Signaling in Immune system",Mitotic,"Signaling by R
eceptor Tyrosine Kinases","Biological oxidations","Infectious disease","Generic Transcription Pathway","Interferon Signaling","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition",
"Signaling by Insulin receptor","Phase I - Functionalization of compounds","HIV Infection","Transcriptional Regulation by VENTX","Antiviral mechanism by IFN-stimulated genes","APC/C-mediated degradati
on of cell cycle proteins","G1 Phase","Transcriptional Regulation by TP53","Interferon alpha/beta signaling","Insulin receptor signalling cascade","Cytochrome P450 - arranged by substrate type","HIV L
ife Cycle","ISG15 antiviral mechanism","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","Regulation of TP53 Activity","Regulation of IF
NA signaling","IRS-mediated signalling",Xenobiotics,"Late Phase of HIV Life Cycle","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Phosphorylation","PI3K Ca
scade","CYP2E1 reactions","Transcription of the HIV genome","Regulation of TP53 Expression and Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycl
e checkpoint","HIV Transcription Elongation","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV
-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK1,CDK2,CDK7,CDK9,FLT3,JAK2}

> <broad_moa>
{"CDK inhibitor","FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{SB1317,TG02,937270-47-8,937270478,Zotiraciclib,TG-02,SB-1317,EX45,CHEMBL1944698,UNII-40D08182TT,UNII40D08182TT,1204918-72-8,1204918728,40D08182TT,"TG02 (SB1317)","Zotiraciclib (USAN)",C23H24N4O,Tube0
11,"SB-1317 free base","SB1317 free base",SCHEMBL823947,"TG02 (WHO-DD)","TG02 (WHODD)",GTPL9095,SCHEMBL2298965,SCHEMBL1,T4227,T2653,"SB1317 hydrochloride (937270-47-8(free base))"}

> <pdid>
PD012633

> <targets>
{CDK2,FLT3,JAK2,CDK,JAK}

> <classes>
{Angiogenesis,Cell Cycle/Checkpoint,Chromatin/Epigenetic,Tyrosine Kinase/Adaptors,JAK/STAT signaling,Stem Cells,Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Ce
ll/Wnt}

> <pubchem_cids>
{16739650}

$$$$
CCI_2022
  SciTegic11012413012D

 47 52  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.2482   -7.0118    0.0000 C   0  0
    3.1630   -8.0473    0.0000 C   0  0
    4.6022   -8.4694    0.0000 C   0  0
    5.6883   -7.4345    0.0000 C   0  0
    7.1276   -7.8569    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 N   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0084  -10.4988    0.0000 C   0  0
    1.3062   -9.7467    0.0000 C   0  0
    1.3038   -8.2467    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
   16.1253   -6.1794    0.0000 C   0  0
   14.8262   -5.4294    0.0000 C   0  0
   14.8262   -3.9294    0.0000 C   0  0
   13.5272   -3.1794    0.0000 C   0  0
   12.2282   -3.9294    0.0000 C   0  0
   12.2282   -5.4294    0.0000 C   0  0
   13.5272   -6.1794    0.0000 C   0  0
   10.9284   -3.1790    0.0000 S   0  0
   10.9275   -1.6790    0.0000 O   0  0
    9.6296   -3.9294    0.0000 O   0  0
    9.6290   -2.4296    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  3  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 36 27  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 41 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
M  END
> <name>
CCI_2022

> <id>
31084

> <plate>
HYCPK24643

> <well>
D19

> <supplier_cmpd_name>
Dactolisib (Tosylate)

> <ctcr_id>
16164

> <supplier_cmpd_id>
HY-15174

> <smiles>
CN1C(=O)N(c2ccc(cc2)C(C)(C)C#N)c3c1cnc4ccc(cc34)c5cnc6ccccc6c5.Cc7ccc(cc7)S(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BEZ235 (Tosylate)","NVP-BEZ 235 (Tosylate)",HY-15174,"Dactolisib (Tosylate)","Dactolisib (Tosylate)"}

> <pdid>
PD003533

> <targets>
{mTOR,Autophagy,PI3K}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.9814    1.0567    0.0000 O   0  0
   -7.4739    0.8982    0.0000 C   0  0
   -8.3575    2.1103    0.0000 F   0  0
   -8.0821   -0.4729    0.0000 F   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.4537   -3.7988    0.0000 C   0  0
   -0.9617   -3.6439    0.0000 O   0  0
   -3.0655   -5.1692    0.0000 N   0  0
   -2.1853   -6.3849    0.0000 C   0  0
   -2.7948   -7.7555    0.0000 C   0  0
   -4.2865   -7.9129    0.0000 Cl  0  0
   -1.9127   -8.9687    0.0000 C   0  0
   -0.4209   -8.8113    0.0000 N   0  0
    0.1886   -7.4407    0.0000 C   0  0
   -0.6935   -6.2275    0.0000 C   0  0
   -0.0839   -4.8570    0.0000 Cl  0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
 19 31  2  0
 31 11  1  0
 31 32  1  0
 32  9  1  0
 32 33  2  0
 33  6  1  0
M  END
> <name>
CCI_2022

> <id>
31085

> <plate>
HYCPK24633

> <well>
O4

> <supplier_cmpd_name>
Oglemilast

> <ctcr_id>
14038

> <supplier_cmpd_id>
HY-15178

> <smiles>
CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GRC 3886",HY-15178,Oglemilast,Oglemilast}

> <pdid>
PD012630

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.0987    3.3694    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -6.4954    0.7438    0.0000 N   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 O   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
   -3.9038    5.2491    0.0000 N   0  0
   -2.6072    6.0033    0.0000 C   0  0
   -2.6120    7.5033    0.0000 C   0  0
   -3.9134    8.2492    0.0000 O   0  0
   -5.2100    7.4951    0.0000 C   0  0
   -5.2053    5.9951    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
31086

> <plate>
HYCPK24644

> <well>
E19

> <supplier_cmpd_name>
Buparlisib (Hydrochloride)

> <ctcr_id>
16184

> <supplier_cmpd_id>
HY-15180

> <smiles>
Cl.Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BKM120 (Hydrochloride)","NVP-BKM120 (Hydrochloride)",HY-15180,"Buparlisib (Hydrochloride)","Buparlisib (Hydrochloride)"}

> <pdid>
PD010807

> <targets>
{PI3K,Apoptosis}

> <classes>
{Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2547    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -6.4944    3.7530    0.0000 N   0  3
   -6.4923    5.2530    0.0000 O   0  0
   -7.7947    3.0053    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 13  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 12  1  0
 22 23  2  0
 23  9  1  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  2  24   1  26  -1
M  END
> <name>
CCI_2022

> <id>
31087

> <plate>
HYCPK24635

> <well>
O4

> <supplier_cmpd_name>
Collagen proline hydroxylase inhibitor

> <ctcr_id>
14443

> <supplier_cmpd_id>
HY-15183

> <smiles>
CCCN(CC)C(=O)c1cnc2c3NC=C(C(=O)c3ccc2c1)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15183,"Collagen proline hydroxylase inhibitor","Collagen proline hydroxylase inhibitor"}

> <pdid>
PD101532

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
   -1.3067   -3.7399    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 N   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 N   0  0
    7.4039   -9.1723    0.0000 C   0  0
    8.8957   -9.3287    0.0000 C   0  0
    8.0146  -10.5424    0.0000 C   0  0
    6.5225  -10.3871    0.0000 C   0  0
    7.1329  -11.7581    0.0000 N   0  0
    6.2515  -12.9729    0.0000 C   0  0
    6.8620  -14.3440    0.0000 C   0  0
    5.9810  -15.5581    0.0000 C   0  0
    8.3538  -14.5003    0.0000 C   0  0
    7.4727  -15.7140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 16 17  1  0
 17  6  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
CCI_2022

> <id>
31088

> <plate>
HYCPK24645

> <well>
B20

> <supplier_cmpd_name>
Nirogacestat

> <ctcr_id>
11919

> <supplier_cmpd_id>
HY-15185

> <smiles>
CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C

> <pd_targets>
{PSEN1,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other ion channel",Protease,"Miscellaneous ion channel","Aspartic protease","Presenilin ER Ca2+ leak channel family","Aspartic protease AD clan","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{F0308401,Nirogacestat,PF-03084014,PF03084014,1290543-63-3,1290543633,PF-3084014,PF3084014,865773-15-5,865773155,"PF 3084014",UNII-QZ62892OFJ,UNIIQZ62892OFJ,"PF 03084014",QZ62892OFJ,Z-3181,Z3181,"PF-0
3084014 (PF-3084014)","PF03084014 (PF3084014)","Nirogacestat (USAN)","Nirogacestat (USAN/INN)",GTPL7746,CHEMBL1770916,SC,T6935}

> <pdid>
PD012628

> <targets>
{¦Ã secretase,Apoptosis,³-secretase}

> <classes>
{Neuroscience,Proteases/Proteasome,Stem Cells,Apoptosis,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{46224413}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    1.2879   -5.2349    0.0000 C   0  0
    2.5834   -5.9910    0.0000 C   0  0
    2.5758   -7.4910    0.0000 C   0  0
    3.8871   -5.2475    0.0000 N   0  0
    5.1833   -6.0040    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0  1  0  0  0
    6.4916   -3.7596    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6924   -4.0811    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7841   -6.0156    0.0000 C   0  0
    9.0880   -5.2740    0.0000 C   0  0
   10.3822   -6.0322    0.0000 C   0  0
   10.3726   -7.5322    0.0000 C   0  0
   11.6668   -8.2905    0.0000 Cl  0  0
    9.0688   -8.2739    0.0000 C   0  0
    7.7746   -7.5156    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 15  1  0
 25 19  2  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <name>
CCI_2022

> <id>
31089

> <plate>
HYCPK24644

> <well>
I11

> <supplier_cmpd_name>
Ipatasertib

> <ctcr_id>
7528

> <supplier_cmpd_id>
HY-15186

> <smiles>
CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4

> <pd_targets>
{AKT2,AKT3,AKT1,PRKG1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family","AGC protein kinase PKG family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family","Protein kinase G (PKG) family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Hemostasis,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Platelet homeostasis","Signaling by Insulin receptor","G
eneric Transcription Pathway","Nitric oxide stimulates guanylate cyclase","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","cGMP effects","IRS-mediated signalling","Regulatio
n of TP53 Activity","PI3K Cascade","Regulation of TP53 Expression and Degradation","PKB-mediated events","Regulation of TP53 Degradation","PDE3B signalling"}

> <broad_targets>
{AKT1,AKT2,AKT3,PRKG1}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Ipatasertib,GDC-0068,GDC0068,1001264-89-6,1001264896,"Ipatasertib (GDC-0068)","Ipatasertib (GDC0068)","GDC 0068",UNII-524Y3IB4HQ,UNII524Y3IB4HQ,RG7440,RG-7440,"GDC-0068 (RG7440)","GDC0068 (RG7440)",5
24Y3IB4HQ,CHEMBL2177390,"1001264-89-6 (free base)","1001264896 (free base)",C24H32ClN5O2,"Ipatasertib (USAN:INN)",MFCD22124514,"RG 7440",Ipatas,S2808}

> <pdid>
PD017093

> <targets>
{Akt}

> <classes>
{}

> <pubchem_cids>
{24788740}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    7.3027   -6.0855    0.0000 C   0  0
    5.8870   -5.5896    0.0000 O   0  0
    5.6075   -4.1150    0.0000 N   0  0
    6.7445   -3.1366    0.0000 C   0  0
    4.1911   -3.6189    0.0000 C   0  0
    3.0541   -4.5973    0.0000 O   0  0
    3.9119   -2.1471    0.0000 N   0  0
    4.9175   -1.0340    0.0000 N   0  0
    4.1696    0.2662    0.0000 C   0  0
    2.7019   -0.0432    0.0000 S   0  0
    2.5978   -1.5030    0.0000 C   0  0  2  0  0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7531    0.0000 C   0  0
    1.2929   -5.2539    0.0000 C   0  0
   -0.0068   -6.0028    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.7823    1.6362    0.0000 C   0  0
    3.8090    2.7798    0.0000 C   0  0
    4.3166    4.1913    0.0000 C   0  0
    3.3480    5.3367    0.0000 F   0  0
    5.7928    4.4575    0.0000 C   0  0
    6.7614    3.3121    0.0000 C   0  0
    6.2538    1.9006    0.0000 C   0  0
    7.2220    0.7550    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31090

> <plate>
HYCPK24642

> <well>
B16

> <supplier_cmpd_name>
Filanesib

> <ctcr_id>
15367

> <supplier_cmpd_id>
HY-15187

> <smiles>
CON(C)C(=O)N1N=C(S[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ARRY-520,HY-15187,Filanesib,Filanesib}

> <pdid>
PD012626

> <targets>
{Apoptosis,Kinesin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    7.3027   -6.0855    0.0000 C   0  0
    5.8870   -5.5896    0.0000 O   0  0
    5.6075   -4.1150    0.0000 N   0  0
    6.7445   -3.1366    0.0000 C   0  0
    4.1911   -3.6189    0.0000 C   0  0
    3.0541   -4.5973    0.0000 O   0  0
    3.9119   -2.1471    0.0000 N   0  0
    4.9175   -1.0340    0.0000 N   0  0
    4.1696    0.2662    0.0000 C   0  0
    2.7019   -0.0432    0.0000 S   0  0
    2.5978   -1.5030    0.0000 C   0  0  1  0  0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7531    0.0000 C   0  0
    1.2929   -5.2539    0.0000 C   0  0
   -0.0068   -6.0028    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.7823    1.6362    0.0000 C   0  0
    3.8090    2.7798    0.0000 C   0  0
    4.3166    4.1913    0.0000 C   0  0
    3.3480    5.3367    0.0000 F   0  0
    5.7928    4.4575    0.0000 C   0  0
    6.7614    3.3121    0.0000 C   0  0
    6.2538    1.9006    0.0000 C   0  0
    7.2220    0.7550    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31091

> <plate>
HYCPK24642

> <well>
J9

> <supplier_cmpd_name>
(R)-Filanesib

> <ctcr_id>
15443

> <supplier_cmpd_id>
HY-15187A

> <smiles>
CON(C)C(=O)N1N=C(S[C@]1(CCCN)c2ccccc2)c3cc(F)ccc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(R)-ARRY-520,HY-15187A,(R)-Filanesib,(R)-Filanesib}

> <pdid>
PD012626

> <targets>
{Kinesin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3038    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3062    9.7509    0.0000 F   0  0
    1.2997    5.2547    0.0000 C   0  0
    1.3046    3.7546    0.0000 C   0  0
    2.6060    3.0088    0.0000 C   0  0
    3.9026    3.7629    0.0000 C   0  0
    3.8979    5.2629    0.0000 C   0  0
    2.5964    6.0088    0.0000 N   0  0
    5.1937    6.0201    0.0000 O   0  0
    5.1867    7.5201    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
  1 28  1  0
M  END
> <name>
CCI_2022

> <id>
31092

> <plate>
HYCPK24645

> <well>
H5

> <supplier_cmpd_name>
NVP-HSP990

> <ctcr_id>
11649

> <supplier_cmpd_id>
HY-15190

> <smiles>
c1(nc2c(c(n1)C)C(=O)N[C@H](C2)c1c(cc(cc1)F)c1cccc(n1)OC)N

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","an
d heat production by uncoupling proteins.","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic c
entrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{NVP-HSP990,NVPHSP990,934343-74-5,934343745,HSP-990,HSP990,"HSP990 (NVP-HSP990)","HSP990 (NVPHSP990)",NVP-HSP990(HSP990),NVPHSP990(HSP990),UNII-E0WBA7B62L,UNIIE0WBA7B62L,E0WBA7B62L,CHEMBL3360305,SCHEM
BL1351184,NVP-HSP-990,"NVP-HSP990,HSP990","NVPHSP990,HSP990",DTXSID50239429,4u93,"HSP990, NVP-HSP990","HSP990, NVPHSP990",AOB87737,EX-A1560,EXA1560,"NVP-HSP990 (HSP990)","NVPHSP990 (HSP990)",2608AH,T6
118}

> <pdid>
PD010624

> <targets>
{HSP90¦Á,HSP90¦Â,Apoptosis,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46216556}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
   -5.3864   -6.7681    0.0000 O   0  0
   -3.9462   -7.1872    0.0000 C   0  0
   -3.5894   -8.6441    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -4.6578   -4.2692    0.0000 C   0  0
   -5.1442   -2.8637    0.0000 C   0  0
   -6.6435   -2.9101    0.0000 C   0  0
   -7.0627   -4.3503    0.0000 C   0  0
   -5.8226   -5.1941    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31093

> <plate>
HYCPK24646

> <well>
C22

> <supplier_cmpd_name>
GSK 650394

> <ctcr_id>
1169

> <supplier_cmpd_id>
HY-15192

> <smiles>
OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5

> <pd_targets>
{CAMKK2,SGK2,SGK1,AURKA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","AGC protein kinase group","Other protein kinase CAMKK family","AGC protein kinase SGK family","Other protein kinase AUR family","Other pro
tein kinase Meta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Other protein kinases","SGK family","CAMKK family","Aurora kinase (Aur) fam
ily","Meta subfamily"}

> <pathway_reactome>
{"Neuronal System","Transport of small molecules","Gene expression (Transcription)","Transmission across Chemical Synapses","Ion channel transport","RNA Polymerase II Transcription","Neurotransmitter 
receptors and postsynaptic signal transmission","Stimuli-sensing channels","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","
Post NMDA receptor activation events","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosp
horylation","Regulation of TP53 Degradation"}

> <broad_targets>
{SGK1,SGK2}

> <broad_moa>
{"serum/glucocorticoid regulated kinase inhibitor"}

> <synonyms>
{"GSK 650394",890842-28-1,890842281,GSK650394,GSK-650394,"2-cyclopentyl-4-(5-phenyl-1H-pyrrolo(2,3-b)pyridin-3-yl)benzoic acid","2cyclopentyl4(5phenyl1Hpyrrolo(2,3b)pyridin3yl)benzoic acid",UNII-56887
611DJ,UNII56887611DJ,CHEMBL558642,56887611DJ,"2-cyclopentyl-4-(5-phenyl-1H-pyrrolo(2,3-b)pyridin-3-yl)benzoic acid.","2cyclopentyl4(5phenyl1Hpyrrolo(2,3b)pyridin3yl)benzoic acid.",2-Cyclopenty,2Cyclop
enty,T2622,3572,nan}

> <pdid>
PD003278

> <targets>
{"Other Kinases","Glucocorticoid Regulated Kinsase (SGK) Inhibitor",SGK,"Influenza Virus"}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{25022668}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -15.5906   -1.5295    0.0000 O   0  0
  -16.8912   -0.7821    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -12.9820   -3.0235    0.0000 O   0  0
  -11.6793   -3.7672    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 15  1  0
  9 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31094

> <plate>
HYCPK24635

> <well>
K12

> <supplier_cmpd_name>
Dimethylcurcumin

> <ctcr_id>
14387

> <supplier_cmpd_id>
HY-15194

> <smiles>
COc1ccc(\C=C\C(=C\C(=O)\C=C\c2ccc(OC)c(OC)c2)\O)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ASC-J9,GO-Y025,HY-15194,Dimethylcurcumin,Dimethylcurcumin}

> <pdid>
PD012624

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4930    3.7570    0.0000 C   0  0  2  0  0  0
    7.7945    3.0112    0.0000 C   0  0
    9.0912    3.7653    0.0000 C   0  0
    9.0864    5.2653    0.0000 C   0  0  1  0  0  0
   10.3853    6.0172    0.0000 C   0  0
   11.6864    5.2691    0.0000 C   0  0
   12.9846    6.0205    0.0000 O   0  0
   11.6885    3.7691    0.0000 O   0  0
    7.7850    6.0112    0.0000 C   0  0
    6.4883    5.2571    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 14  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 17  1  0
M  END
> <name>
CCI_2022

> <id>
31095

> <plate>
HYCPK24633

> <well>
J18

> <supplier_cmpd_name>
ABT-046

> <ctcr_id>
13986

> <supplier_cmpd_id>
HY-15197

> <smiles>
Nc1c(cnc2ccnn12)c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15197,ABT-046,ABT-046}

> <pdid>
PD101528

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4811    5.2598    0.0000 N   0  0
   -5.1777    6.0039    0.0000 C   0  0
   -3.8826    5.2472    0.0000 O   0  0
   -5.1695    7.5047    0.0000 N   0  0
   -3.8661    8.2488    0.0000 C   0  0
   -3.7179    9.7286    0.0000 C   0  0
   -2.2486   10.0303    0.0000 C   0  0
   -1.5076    8.7261    0.0000 O   0  0
   -2.5190    7.6184    0.0000 N   0  0
   -1.6297   11.3948    0.0000 C   0  0
   -0.1369   11.5408    0.0000 C   0  0
   -0.7567   10.1750    0.0000 C   0  0
   -2.5027   12.6156    0.0000 C   0  0
   -1.8831   13.9817    0.0000 F   0  0
   -3.9956   12.4696    0.0000 F   0  0
   -3.3758   13.8354    0.0000 F   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 15 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
CCI_2022

> <id>
31096

> <plate>
HYCPK24644

> <well>
D10

> <supplier_cmpd_name>
Agerafenib

> <ctcr_id>
6980

> <supplier_cmpd_id>
HY-15200

> <smiles>
COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC

> <pd_targets>
{BRAF,CYP2C19,SMO,RAF1,ABL1,MAP2K1,EGFR,JAK2,KDR,PDGFRB,EPHA2,MET,CSF1R,KIT,MAP2K2,LCK,RET}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Cytochrome P450","Frizzled family G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Smoothened receptor (frizzled family GPCR)","TKL protein 
kinase group","Cytochrome P450 family 2C","TK protein kinase group","STE protein kinase group","TKL protein kinase RAF family","Cytochrome P450 2C19","Tyrosine protein kinase Abl family","STE protein 
kinase STE7 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase E
ph family","Tyrosine protein kinase Met family","Tyrosine protein kinase Src family","Tyrosine protein kinase Ret family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CYP2 family: drug metabolising subset","Class Frizzled GPCRs","STE: 
Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE7 family","RAF family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine k
inases (RTKs)","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I
II RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Src family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Organelle biogenesis and maintenance",Disease,"Cell Cycle","Developmental Biology","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Biolog
ical oxidations","Cilium Assembly","MAPK family signaling cascades","Infectious disease","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers","Nervous system development","RNA Po
lymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by NTRKs","Phase I - Functionalization of compounds","Cargo trafficking to the 
periciliary membrane","MAPK1/MAPK3 signaling","Leishmania infection","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","Signaling by VEGF","PIP3 activates AKT signaling","Axon guidan
ce","Generic Transcription Pathway","Signaling by KIT in disease","HIV Infection","Signaling by NTRK1 (TRKA)","Cytochrome P450 - arranged by substrate type","BBSome-mediated cargo-targeting to cilium"
,"RAF/MAP kinase cascade","Parasite infection","G alpha (q) signalling events","G1 Phase","VEGFA-VEGFR2 Pathway","Negative regulation of the PI3K/AKT network","EPH-Ephrin signaling","Semaphorin intera
ctions","Transcriptional Regulation by VENTX","Drug resistance of KIT mutants","Host Interactions of HIV factors","RET signaling","Signalling to ERKs",Xenobiotics,"Negative regulation of MAPK pathway"
,"Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","
EPHA-mediated growth cone collapse","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","The role of Nef in HIV-1 replication and disease pathogenesis","Prolonged ERK activation events"
,"CYP2E1 reactions","Negative feedback regulation of MAPK pathway","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D mediated inhibition of cell attachment and migration","Nef-m
ediates down modulation of cell surface receptors by recruiting them to clathrin adapters","ARMS-mediated activation","Frs2-mediated activation","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{EP3249,CEP-32496,CEP32496,1188910-76-0,1188910760,Agerafenib,"CEP 32496",RXDX-105,RXDX105,UNII-78I4VEX88N,UNII78I4VEX88N,"1188910-76-0 (free base)","1188910760 (free base)",78I4VEX88N,CHEMBL2029988,"
RXDX-105 (CEP-32496)","RXDX105 (CEP32496)","Rxdx 105","CEP-32496 free base","CEP32496 free base","CEP-32496 (free base)","CEP32496 (free base)",GTPL7880,SCHEMBL1015932,HMS3653J1,T2070,S8015}

> <pdid>
PD010266

> <targets>
{Raf,CSF-1R}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{56846693}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -5.1997   -2.9972    0.0000 O   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.2041   -6.0003    0.0000 C   0  0
   -5.2041   -7.5003    0.0000 C   0  0
   -3.9051   -8.2503    0.0000 C   0  0
   -3.9051   -9.7503    0.0000 F   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2504    0.0000 Cl  0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
 14 26  1  0
 26  7  1  0
 26 27  2  0
 27  4  1  0
M  END
> <name>
CCI_2022

> <id>
31097

> <plate>
HYCPK24642

> <well>
L18

> <supplier_cmpd_name>
Tonabersat

> <ctcr_id>
15460

> <supplier_cmpd_id>
HY-15204

> <smiles>
CC(=O)c1ccc2OC(C)(C)[C@@H](O)[C@@H](NC(=O)c3ccc(F)c(Cl)c3)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SB-220453,HY-15204,Tonabersat,Tonabersat}

> <pdid>
PD012622

> <targets>
{Gap Junction Protein}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.8702   -8.2985    0.0000 C   0  0
    1.4134   -7.9408    0.0000 C   0  0
    0.3757   -9.0238    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
    2.0333   -5.4186    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
   -0.2555   -2.1767    0.0000 O   0  0
   -0.8791   -4.6991    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
   -1.5022   -7.2213    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 27 18  1  0
M  END
> <name>
CCI_2022

> <id>
31098

> <plate>
HYCPK24645

> <well>
F13

> <supplier_cmpd_name>
Ganetespib

> <ctcr_id>
6335

> <supplier_cmpd_id>
HY-15205

> <smiles>
CC(C)c1cc(c(O)cc1O)c2nnc(O)n2c3ccc4n(C)ccc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANETESPIB (STA9090",Ganetespib,888216-25-9,888216259,"Ganetespib (STA-9090)","Ganetespib (STA9090)",STA-9090,STA9090,"STA 9090",UNII-2E8412Y946,UNII2E8412Y946,CHEMBL2103879,2E8412Y946,"Ganetespib (U
SAN:INN)",Genetespib,"Ganetespib (USAN)",STA9090/Ganetespib,Tube727,"Ganetespib,STA-9090","Ganetespib,STA9090",T2309,S1159}

> <pdid>

> <targets>
{HSP,HSP (e.g. HSP90),Apoptosis}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135564985}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.6110  -12.0005    0.0000 S   0  0
   -1.3117  -12.7501    0.0000 O   0  0
   -2.6103  -13.5005    0.0000 O   0  0
   -3.9102  -12.7517    0.0000 N   0  0
   -3.9103  -14.2526    0.0000 C   0  0
   -2.6110  -15.0022    0.0000 O   0  0
   -5.2096  -15.0038    0.0000 N   0  0
   -5.2096  -16.5046    0.0000 C   0  0
   -6.5071  -17.2573    0.0000 C   0  0
   -6.5041  -18.7573    0.0000 C   0  0
   -5.2035  -19.5047    0.0000 C   0  0
   -3.9060  -18.7521    0.0000 C   0  0
   -3.9090  -17.2521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
31099

> <plate>
HYCPK24644

> <well>
I12

> <supplier_cmpd_name>
Glibenclamide

> <ctcr_id>
6831

> <supplier_cmpd_id>
HY-15206

> <smiles>
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3

> <pd_targets>
{CYP2C19,BLM,RORC,CYP2C9,ABCB11,CISD1,KCNH2,LMNA,TSHR,HIF1A,PMP22,NS1,ALD,CYP3A4,PPARG,KCNK2,MAPT,KCNJ11,ABCC9,ALDH1A1,CYP2D6,NLRP3,CHRM1,CFTR,CYP1A2,SLC22A7,SLCO1B1,SLC22A6,ABCC3,ABCC8,SLC15A1,SLC15A
2,ABCC4,SLCO2B1,KCNJ8,ABCA1,CPT1A,TRPM4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Unclassified protein","Ion channel","Other nuclear protein","Membrane receptor","Other cytosolic protein","Cytochrome P450","Nuclear receptor","Primary acti
ve transporter","Voltage-gated ion channel","Family A G protein-coupled receptor",Oxidoreductase,"Other ion channel","Electrochemical transporter",Transferase,"Cytochrome P450 family 2","Nuclear hormo
ne receptor subfamily 1","ATP-binding cassette","Potassium channels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Chloride channel","Cytochr
ome P450 family 1","SLC superfamily of solute carriers","Transient receptor potential channel","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Voltage-gate
d potassium channel","Glycohormone receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","Two-pore domain potassium channel","Inwardly rectifying potassium channel","Cyt
ochrome P450 family 2D","Monoamine receptor","Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 1A","SLC22 family of organic cation and anion transporters","SLC21/SLCO famil
y of organic anion transporting polypeptides","ABCC subfamily","SLC15 family of peptide transporters","ABCA subfamily","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","C
ytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","G protein-coupled receptors","Catal
ytic receptors","Other ion channels","SLC superfamily of solute carriers","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","ABCB subfamily","Potassium channels","Glycoprotei
n hormone receptors","CYP3 family","1C. Peroxisome proliferator-activated receptors","Pattern recognition receptors","Acetylcholine receptors (muscarinic)","Chloride channels","CYP1 family","SLC22 fam
ily of organic cation and anion transporters","SLCO family of organic anion transporting polypeptides","ABCC subfamily","SLC15 family of peptide transporters","ABCA subfamily","Transient Receptor Pote
ntial channels","Voltage-gated potassium channels","Two P domain potassium channels","Inwardly rectifying potassium channels","NOD-like receptor family",CFTR,"Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Gene expression (Transcription)","Muscle contraction","Cell Cycle",Disease,"Cellular responses to external stimuli","Developmental Biology","Neuronal System","Signal Transduc
tion",Autophagy,"Transport of small molecules",Hemostasis,"Biological oxidations","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Metabolism of lipids","Cardiac conduction",Mitotic
,"Infectious disease","Cellular responses to stress","Nervous system development","Potassium Channels","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Signaling by G
PCR",Macroautophagy,"SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Ion channel transport","Phase I - Functionalization of compounds","Homology Directed Repai
r","Generic Transcription Pathway","Metabolism of steroids","Phase 3 - rapid repolarisation","M Phase","Leishmania infection","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","Tandem pore domain potassium channels","Neurotransmitter receptors and postsynaptic signal transmission","ABC transpo
rter disorders","GPCR ligand binding","Selective autophagy","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of inorganic cations/anions and amino acids/oligopep
tides","Response to elevated platelet cytosolic Ca2+","Transport of vitamins",nucleosides,"and related molecules","Inwardly rectifying K+ channels","Fatty acid metabolism","Stimuli-sensing channels","
Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","
Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Transcriptional
 Regulation by MECP2","TWIK related potassium channel (TREK)","Activation of NMDA receptors and postsynaptic events","Defective ABCC8 can cause hypo- and hyper-glycemias","Ethanol oxidation","Cell rec
ruitment (pro-inflammatory response)","Class A/1 (Rhodopsin-like receptors)",Aggrephagy,"Organic cation/anion/zwitterion transport","Proton/oligopeptide cotransporters","Platelet degranulation","Trans
port of organic anions","ATP sensitive Potassium channels","Defective ABCC9 causes CMD10","ATFB12 and Cantu syndrome","Defective ABCA1 causes TGD","Carnitine metabolism","TRP channels",Xenobiotics,"HD
R through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Mitotic Anaphase","Anti-inflammatory response favouring Leishma
nia parasite infection","Biosynthesis of maresins","MECP2 regulates transcription factors","Post NMDA receptor activation events","Purinergic signaling in leishmaniasis infection","Amine ligand-bindin
g receptors","Organic anion transport","Recycling of bile acids and salts","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Muscarinic acetylc
holine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"
}

> <broad_targets>
{ABCA1,ABCB11,ABCC8,ABCC9,CFTR,CPT1A,KCNJ1,KCNJ11,KCNJ5,KCNJ8,SLCO2B1}

> <broad_moa>
{"ATP channel blocker","insulin secretagogue",sulfonylurea}

> <synonyms>
{glyburide,Glibenclamide,10238-21-8,10238218,Glybenclamide,Glynase,Micronase,Diabeta,Daonil,Euglucon,Maninil,Semi-daonil,Semidaonil,Apo-Glibenclamide,ApoGlibenclamide,"Euglucon 5",Azuglucon,Bastiverit
,Benclamin,Betanase,Duraglucon,Euglucan,Euglykon,Glibenil,Glucolon,Orabetic,Prodiab,T1634,SAM002564212,2300229,Prestw-316,Glyburide,CPD000058229,GLYBURIDE}

> <pdid>
PD000061

> <targets>
{Autophagy,CFTR,P-glycoprotein,Potassium Channel}

> <classes>
{antihyperglycemic,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3488}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -3.9374   -7.0521    0.0000 N   0  0
   -2.5250   -7.5572    0.0000 N   0  0
   -1.6082   -6.3700    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 20 12  1  0
 11 21  1  0
 21  8  1  0
 21 22  1  0
 22  5  2  0
M  END
> <name>
CCI_2022

> <id>
31100

> <plate>
HYCPK24638

> <well>
B9

> <supplier_cmpd_name>
CHR-6494

> <ctcr_id>
14807

> <supplier_cmpd_id>
HY-15217

> <smiles>
CCCNc1ccc2ncc(c3ccc4[nH]ncc4c3)n2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15217,CHR-6494,CHR-6494}

> <pdid>
PD012621

> <targets>
{Haspin,"Haspin Kinase"}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.2036    8.3653    0.0000 N   0  0
    0.7355    9.7904    0.0000 C   0  0
   -0.7644    9.7856    0.0000 C   0  0
   -0.1382   11.1487    0.0000 C   0  0
   -2.2532    9.6020    0.0000 C   0  0
   -1.2234    8.3576    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 13  1  0
  6 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25  4  1  0
M  END
> <name>
CCI_2022

> <id>
31101

> <plate>
HYCPK24642

> <well>
G11

> <supplier_cmpd_name>
MI-3

> <ctcr_id>
11950

> <supplier_cmpd_id>
HY-15223

> <smiles>
CC(C)c1nc(N2CCN(CC2)C2=NCC(C)(C)S2)c2ccsc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I,"Menin-MLL inhibitor 3","MeninMLL inhibitor 3",3846AH,ZINC95080576,AKOS026750578,DA-46476,DA46476,FT-0756844,FT0756844,W-6013,W6013,T2643,MI-3}

> <pdid>
PD056145

> <targets>
{Menin-MLL,Apoptosis,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Epigenetics}

> <pubchem_cids>
{71651135}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.6531  -10.0886    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
M  END
> <name>
CCI_2022

> <id>
31102

> <plate>
HYCPK24642

> <well>
G9

> <supplier_cmpd_name>
PCI-34051

> <ctcr_id>
909

> <supplier_cmpd_id>
HY-15224

> <smiles>
COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1

> <pd_targets>
{HDAC7,HDAC10,HDAC1,HDAC6,HDAC8,HDAC2,HDAC3,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental Biology","RNA Polymerase II Trans
cription",Mitotic,"Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive 
developmental disorders","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of 
function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Mitotic Anaphase","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{CI3405,PCI-34051,PCI34051,950762-95-5,950762955,"PCI 34051",N-hydroxy-1-(4-methoxybenzyl)-1H-indole-6-carboxamide,Nhydroxy1(4methoxybenzyl)1Hindole6carboxamide,UNII-PUI52VXV61,UNIIPUI52VXV61,N-hydrox
y-1-((4-methoxyphenyl)methyl)indole-6-carboxamide,Nhydroxy1((4methoxyphenyl)methyl)indole6carboxamide,PUI52VXV61,CHEMBL2170177,N-Hydroxy-1-((4-methoxyphenyl)methyl)-1H-indole-6,NHydroxy1((4methoxyphen
yl)methyl)1Hindole6,T6325,S2012}

> <pdid>
PD003631

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24753719}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
   -0.3526    8.5353    0.0000 C   0  0
    1.1153    8.8440    0.0000 C   0  0
    1.5814   10.2697    0.0000 C   0  0
    2.1178    7.7271    0.0000 O   0  0
    3.5865    8.0359    0.0000 C   0  0
    4.0527    9.4616    0.0000 O   0  0
    4.5890    6.9190    0.0000 C   0  0  2  0  0  0
    4.1228    5.4933    0.0000 C   0  0
    6.0577    7.2279    0.0000 N   0  0
    7.0602    6.1110    0.0000 P   0  0  2  0  0  0
    7.5257    7.5370    0.0000 O   0  0
    6.5937    4.6845    0.0000 C   0  0
    5.1253    4.3743    0.0000 O   0  0
    4.6588    2.9478    0.0000 C   0  0  2  0  0  0
    5.6608    1.8315    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    8.5286    6.4213    0.0000 O   0  0
    8.9950    7.8478    0.0000 C   0  0
   10.4622    8.1600    0.0000 C   0  0
   10.9255    9.5866    0.0000 C   0  0
    9.9216   10.7012    0.0000 C   0  0
    8.4544   10.3891    0.0000 C   0  0
    7.9912    8.9624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
 10  9  1  1
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 10 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
31103

> <plate>
HYCPK24636

> <well>
L9

> <supplier_cmpd_name>
Tenofovir alafenamide

> <ctcr_id>
11106

> <supplier_cmpd_id>
HY-15232

> <smiles>
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)Oc1ccccc1

> <pd_targets>
{POL,RT}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{"TENOFOVIR ALAFENAMIDE",379270-37-8,379270378,GS-7340,GS7340,UNII-J4414G3BUK,UNIIJ4414G3BUK,J4414G3BUK,"Tenofovir alafenamide (free base)","379270-37-8 (free base)","379270378 (free base)","GS 7340",
383365-04-6,383365046,"Tenofovir Alafenamide (GS-7340)","Tenofovir Alafenamide (GS7340)",SCHEMBL3107149,CHEMBL2107825,C21H29N6O5P,C,T2409,"Tenofovir alafenamide"}

> <pdid>
PD009264

> <targets>
{Reverse Transcriptase,HIV}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{9574768}

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    6.4747   -8.2560    0.0000 C   0  0
    7.7772   -7.5120    0.0000 O   0  0
    7.7850   -6.0111    0.0000 C   0  0
    9.0864   -5.2653    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.4884   -5.2570    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 F   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 O   0  0
   -3.8964    0.7545    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.6004   -3.0073    0.0000 O   0  0
   -3.8971   -3.7613    0.0000 C   0  0
    2.6036   -5.9972    0.0000 C   0  0
    3.9019   -5.2459    0.0000 F   0  0
    2.6055   -7.4972    0.0000 F   0  0
    3.9034   -6.7457    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 15  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
CCI_2022

> <id>
31104

> <plate>
HYCPK24636

> <well>
L19

> <supplier_cmpd_name>
Letermovir

> <ctcr_id>
14573

> <supplier_cmpd_id>
HY-15233

> <smiles>
COc1cccc(c1)N2CCN(CC2)C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c5cc(ccc5OC)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AIC246,HY-15233,Letermovir,Letermovir}

> <pdid>
PD012618

> <targets>
{CMV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    1.9618   -5.3724    0.0000 C   0  0
    1.1425   -5.9458    0.0000 C   0  0  2  0  0  0
    1.1160   -7.4456    0.0000 C   0  0
   -0.3095   -7.8945    0.0000 C   0  0  1  0  0  0
   -0.9524   -9.2498    0.0000 C   0  0  2  0  0  0
   -0.1002  -10.4841    0.0000 C   0  0
   -0.7430  -11.8394    0.0000 C   0  0  2  0  0  0
    0.1092  -13.0738    0.0000 F   0  0
   -2.2382  -11.9603    0.0000 C   0  0
   -2.8810  -13.3155    0.0000 C   0  0
   -4.3762  -13.4364    0.0000 C   0  0
   -5.0190  -14.7917    0.0000 O   0  0
   -5.2284  -12.2020    0.0000 C   0  0
   -4.5855  -10.8468    0.0000 C   0  0
   -3.0904  -10.7259    0.0000 C   0  0  1  0  0  0
   -3.6586   -9.9030    0.0000 C   0  0
   -2.4475   -9.3707    0.0000 C   0  0  2  0  0  0
   -1.8794  -10.1936    0.0000 F   0  0
   -3.2998   -8.1363    0.0000 C   0  0  1  0  0  0
   -4.7949   -8.2572    0.0000 O   0  0
   -2.6569   -6.7810    0.0000 C   0  0
   -1.1618   -6.6601    0.0000 C   0  0  1  0  0  0
   -1.6485   -5.7866    0.0000 C   0  0
   -0.2757   -5.4572    0.0000 C   0  0  2  0  0  0
   -1.7324   -5.1526    0.0000 O   0  0
   -2.1799   -3.7201    0.0000 C   0  0
   -1.1632   -2.6172    0.0000 O   0  0
   -3.6441   -3.3904    0.0000 C   0  0
   -4.7515   -4.3831    0.0000 O   0  0
   -6.0398   -3.6149    0.0000 C   0  0
   -5.7074   -2.1522    0.0000 C   0  0
   -4.2135   -2.0165    0.0000 C   0  0
    0.7501   -4.3795    0.0000 C   0  0
    0.3038   -2.9475    0.0000 O   0  0
    2.2144   -4.7087    0.0000 S   0  0
    3.2323   -3.6059    0.0000 C   0  0
    4.6958   -3.9349    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  1  1
 15 17  1  0
 17  5  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22  4  1  0
 22 23  1  1
 22 24  1  0
 24  2  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  2  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
CCI_2022

> <id>
31105

> <plate>
HYCPK24640

> <well>
I3

> <supplier_cmpd_name>
Fluticasone furoate

> <ctcr_id>
15195

> <supplier_cmpd_id>
HY-15234

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)SCF

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15234,"Fluticasone furoate","Fluticasone furoate"}

> <pdid>
PD009175

> <targets>
{Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1820   -6.0160    0.0000 O   0  0
    5.1746   -7.5168    0.0000 C   0  0
    3.8717   -8.2601    0.0000 C   0  0
    6.4695   -8.2740    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
   -0.0220   -7.4921    0.0000 C   0  0
    1.2648   -9.7488    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33  2  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
CCI_2022

> <id>
31106

> <plate>
HYCPK24644

> <well>
D4

> <supplier_cmpd_name>
SL 0101-1

> <ctcr_id>
2722

> <supplier_cmpd_id>
HY-15237

> <smiles>
CC1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)C(O)C(OC(C)=O)C1OC(C)=O

> <pd_targets>
{RPS6KA3,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","AGC protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 2D","AGC protein 
kinase RSK family","Cytochrome P450 3A4","Cytochrome P450 2D6","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CYP2 family: drug metabolising subset","RSK family","RSK subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Innate Immune System","Metabolism of lipids","Biological oxidations","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - F
unctionalization of compounds","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","MyD88 cascade initiated on plasma membrane","Bio
synthesis of maresins",Xenobiotics,"MAP kinase activation","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SL 0101-1","SL 01011",SL0101,77307-50-7,77307507,"3'',4''-Diacetylafzelin","3'',4''Diacetylafzelin","3'',4''-O-Diacetylafzelin","3'',4''ODiacetylafzelin",CHEMBL3187298,SCHEMBL12693944,HMS3229N19,NSC
703081,AKOS024457006,NSC-703081,NCGC00346893-01,NCGC0034689301,SL-0101-1,SL01011,FT-0674606,FT0674606,"EMD 559285",559285}

> <pdid>
PD015703

> <targets>
{"RSK Inhibitor",SL0101,"Ribosomal S6 Kinase (RSK)"}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{14825856}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0134   -5.9950    0.0000 F   0  0
   -2.5826   -7.5048    0.0000 N   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -5.1811   -7.5101    0.0000 O   0  0
   -3.8787   -9.7587    0.0000 C   0  0
   -3.2421  -10.9902    0.0000 C   0  0
   -2.4942   -9.6900    0.0000 C   0  0
   -5.1775  -10.5116    0.0000 C   0  0
   -6.4776   -9.7634    0.0000 O   0  0
   -5.1759  -12.0124    0.0000 N   0  0
   -6.4743  -12.7650    0.0000 C   0  0
   -6.4749  -14.2651    0.0000 C   0  0
   -7.7742  -15.0147    0.0000 C   0  0
   -9.0730  -14.2643    0.0000 C   0  0
   -9.0725  -12.7643    0.0000 C   0  0
   -7.7732  -12.0147    0.0000 C   0  0
   -5.1932   -3.0131    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 15 36  1  0
M  END
> <name>
CCI_2022

> <id>
31107

> <plate>
HYCPK24639

> <well>
E19

> <supplier_cmpd_name>
c-Kit-IN-1

> <ctcr_id>
12584

> <supplier_cmpd_id>
HY-15240

> <smiles>
Cn1cc(cn1)c1nccc(c1)Oc1c(cc(c(c1)F)NC(=O)C1(CC1)C(=O)Nc1ccccc1)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KIT,PDGFRA}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{KITIN,1225278-16-9,1225278169,c-Kit-IN-1,cKitIN1,SCHEMBL2450218,CHEMBL4303619,BCP05207,EX-A2047,EXA2047,"DCC 2618;DCC2618",s8721,ZINC68206341,BCP9000592,CCG-269606,CCG269606,CS-1408,CS1408,NCGC003789
74-02,NCGC0037897402,AC-30304,AC30304,AK547117,AS-55990,AS55990,HY-15240,HY15240,W-5946,W5946,Q27076996,T4332}

> <pdid>
PD012615

> <targets>
{c-Kit,c-Met,c-Met/HGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46208890}

$$$$
CCI_2022
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
    2.5175   -4.4368    0.0000 C   0  0
    1.7758   -3.1329    0.0000 N   0  0
    2.3947   -1.7666    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0926   -0.0019    0.0000 C   0  0
    1.1594    0.8258    0.0000 C   0  0
    1.0699    2.3232    0.0000 C   0  0
    2.3218    3.1495    0.0000 C   0  0
    3.6633    2.4785    0.0000 C   0  0
    3.7529    0.9811    0.0000 C   0  0
    2.5010    0.1549    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.7318   -4.0693    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1965   -1.5076    0.0000 O   0  0
   -5.1953   -3.0085    0.0000 C   0  0
   -6.4940   -3.7607    0.0000 C   0  0
   -6.4950   -5.2608    0.0000 C   0  0
   -7.7945   -6.0100    0.0000 C   0  0
   -9.0931   -5.2592    0.0000 C   0  0
   -9.0922   -3.7592    0.0000 C   0  0
   -7.7927   -3.0100    0.0000 C   0  0
   -5.1981    1.4971    0.0000 N   0  0
   -5.1976    2.9979    0.0000 C   0  0
   -3.8981    3.7471    0.0000 O   0  0
   -6.4966    3.7496    0.0000 C   0  0
   -7.7962    3.0004    0.0000 C   0  0
   -7.7953    4.5002    0.0000 C   0  0
   -6.4962    5.2496    0.0000 N   0  0
    8.9178    1.1226    0.0000 O   0  0
    8.9178   -0.3774    0.0000 C   0  0  2  0  0  0
    7.6179   -1.1274    0.0000 C   0  0  1  0  0  0
    7.6179   -2.6274    0.0000 O   0  0
    6.3179   -0.3774    0.0000 C   0  0
    5.0186   -1.1270    0.0000 O   0  0
    6.3179    1.1226    0.0000 O   0  0
   10.2178   -1.1274    0.0000 C   0  0
   11.5171   -0.3778    0.0000 O   0  0
   10.2178   -2.6274    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17  2  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 21 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 39 38  1  1
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
M  END
> <name>
CCI_2022

> <id>
31108

> <plate>
HYCPK24640

> <well>
O13

> <supplier_cmpd_name>
Capromorelin (Tartrate)

> <ctcr_id>
15245

> <supplier_cmpd_id>
HY-15243

> <smiles>
CN1N=C2CCN(C[C@@]2(Cc3ccccc3)C1=O)C(=O)[C@@H](COCc4ccccc4)NC(=O)C(C)(C)N.O[C@H]([C@@H](O)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CP 424391-18",HY-15243,"Capromorelin (Tartrate)","Capromorelin (Tartrate)"}

> <pdid>

> <targets>
{GHSR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    2.4283   -5.7163    0.0000 O   0  0
    4.5250   -7.2514    0.0000 N   0  0
    5.9828   -7.5456    0.0000 C   0  0
    6.1372   -9.0377    0.0000 C   0  0
    4.7659   -9.6456    0.0000 C   0  0
    3.7640   -8.5292    0.0000 C   0  0
    2.2730   -8.6751    0.0000 C   0  0
    1.6521  -10.0406    0.0000 O   0  0
    1.4005   -7.4550    0.0000 N   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -1.2996   -2.2502    0.0000 C   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1981   -1.5008    0.0000 F   0  0
   -3.8995    0.7492    0.0000 F   0  0
   -5.1982   -0.0010    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17  2  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
31109

> <plate>
HYCPK24643

> <well>
L16

> <supplier_cmpd_name>
Alpelisib

> <ctcr_id>
7254

> <supplier_cmpd_id>
HY-15244

> <smiles>
Cc1nc(NC(=O)N2CCCC2C(=O)N)sc1c3ccnc(c3)C(C)(C)C(F)(F)F

> <pd_targets>
{PIK3CA,PIK3CG,PIK3CD,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Cytokine Signaling in Immune system
","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Phospholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Signaling by FGFR1 in disease","PI Meta
bolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC
 signaling","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{UNII-08W5N2C97Q,UNII08W5N2C97Q,CHEMBL2396661,08W5N2C97Q,C19H22F3N5O2S,4jps,"Piqray (TN)","Alpelisib (USAN:INN)",QCR-1,QCR1,"Alpelisib (JAN/USAN/INN)",cc-697,cc697,GTPL7955,SCHEMBL1911869,CHEBI:93752,
DTXSID70153355,EX-A405,EXA405,"BYL 719; BYL719",AOB87192,"NVP-BYL719 (BYL719)","NVPBYL719 (BYL719)",229,T1921,16986,S2814,Alpelisib,BYL-719,BYL719}

> <pdid>
PD003252

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{56649450}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5814   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 N   0  0
    3.8888   -5.2533    0.0000 C   0  0
    5.1854   -6.0076    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -6.4924   -3.7525    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 O   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0  2  0  0  0
   -6.4996    0.7475    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -2.6029    6.0009    0.0000 O   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0  2  0  0  0
    0.0000    3.0050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 11  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  6
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  6
M  END
> <name>
CCI_2022

> <id>
31110

> <plate>
HYCPK24643

> <well>
L12

> <supplier_cmpd_name>
Vistusertib

> <ctcr_id>
7239

> <supplier_cmpd_id>
HY-15247

> <smiles>
CNC(=O)c1cccc(c1)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C

> <pd_targets>
{MTOR,PIK3CG,PIK3CB,KCNH2,PIK3CD,PIK3CA,PIK3C3,PIK3R1,MLST8,RPTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels",Atypical,"Lipid modifying kinases","Potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phos
phatidylinositol-4,"5-bisphosphate 3-kinase family","Voltage-gated potassium channels","Phosphatidylinositol 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Muscle contraction","Immune System",Disease,"RNA Polymerase II Transcription","Metabolism of lipids","Signaling by Receptor Tyrosin
e Kinases","Cardiac conduction","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Phospholipid m
etabolism","Signaling by Insulin receptor","Phase 3 - rapid repolarisation","Signaling by Interleukins","Signaling by FGFR in disease","Transcriptional Regulation by TP53","PI Metabolism","Insulin rec
eptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FGFR1 in disease","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","IRS-mediated sign
alling","Interleukin receptor SHC signaling","FGFR1 mutant receptor activation","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation
 of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{AZD2014,Vistusertib,1009298-59-2,1009298592,AZD-2014,"AZD 2014",UNII-0BSC3P4H5X,UNII0BSC3P4H5X,0BSC3P4H5X,"Vistusertib (AZD-2014)","Vistusertib (AZD2014)",cc-551,cc551,CHEMBL2336325,C25H30N6O3,"Vistu
sertib (INN)","vistusertib (AZD2014)","Vistusertib (USAN)","Vistusertib (JAN/INN)","Vistusertib (USAN:IN",T1961,S2783}

> <pdid>
PD003275

> <targets>
{mTOR,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{25262792}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    9.0758   -8.2712    0.0000 C   0  0
    7.7795   -7.5165    0.0000 C   0  0
    7.7840   -6.0157    0.0000 N   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 O   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 O   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9015    0.7475    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.2400    6.2614    0.0000 C   0  0
   -1.3024    7.3204    0.0000 O   0  0
   -2.3613    6.2581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 30  1  0
M  END
> <name>
CCI_2022

> <id>
31111

> <plate>
HYCPK24643

> <well>
L6

> <supplier_cmpd_name>
GDC-0349

> <ctcr_id>
1017

> <supplier_cmpd_id>
HY-15248

> <smiles>
CCNC(=O)Nc1ccc(cc1)c2nc3CN(CCc3c(n2)N4CCOCC4C)C5COC5

> <pd_targets>
{MTOR,PIK3CA}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Signali
ng by FGFR in disease","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Regulation of TP53 Expression and Degradat
ion","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CA}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{DC034,SCHEMBL1831522,HMS3653P04,AKOS032947269,NCGC00389725-01,NCGC0038972501,A11443,S8040,GDC-0349}

> <pdid>
PD010469

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{60154901}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 S   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8883   -6.7578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 18  9  1  0
  8 19  1  1
M  END
> <name>
CCI_2022

> <id>
31112

> <plate>
HYCPK24637

> <well>
L20

> <supplier_cmpd_name>
Reparixin

> <ctcr_id>
11510

> <supplier_cmpd_id>
HY-15251

> <smiles>
CS(=O)(=O)NC(=O)[C@@H](c1ccc(CC(C)C)cc1)C

> <pd_targets>
{CXCR2,CXCR1,FFP}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Transferase,"Peptide receptor (family A GPCR)","Chemokine receptor","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR1,CXCR2}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{reparixin,repertaxin,266359-83-5,266359835,"DF 1681Y",UNII-U604E1NB3K,UNIIU604E1NB3K,(R)-2-(4-isobutylphenyl)-N-(methylsulfonyl)propanamide,(R)2(4isobutylphenyl)N(methylsulfonyl)propanamide,CHEMBL191
413,U604E1NB3K,"266359-83-5 (free base)","266359835 (free base)",(2R)-2-(4-(2-methylpropyl)phenyl)-N-methylsulfonylpropanamide,(2R)2(4(2methylpropyl)phenyl)Nmethylsulfonylpropanamide,"Reparixin (Reper
",T4163,Repertaxin}

> <pdid>
PD012612

> <targets>
{CXCR1,CXCR2,CXCR}

> <classes>
{Autophagy,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{9838712}

$$$$
CCI_2022
  SciTegic11012413012D

 29 28  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4987    0.0000 C   0  0  1  0  0  0
   -3.8976    0.7465    0.0000 C   0  0
   -2.6028    2.9995    0.0000 C   0  0
   -1.3050    3.7516    0.0000 O   0  0
   -3.9036    3.7481    0.0000 N   0  0
   -3.9066    5.2489    0.0000 S   0  0
   -5.2066    5.9972    0.0000 O   0  0
   -2.6088    6.0011    0.0000 O   0  0
   -3.9088    6.7489    0.0000 C   0  0
    6.3940    1.1218    0.0000 N   0  0
    7.6933    1.8714    0.0000 C   0  0
    8.9933    1.1214    0.0000 C   0  0
   10.2933    1.8714    0.0000 C   0  0
   11.5933    1.1214    0.0000 C   0  0
   12.8933    1.8714    0.0000 C   0  0  2  0  0  0
   12.8933    3.3714    0.0000 N   0  0
   14.1933    1.1214    0.0000 C   0  0
   15.4925    1.8709    0.0000 O   0  0
   14.1933   -0.3786    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
CCI_2022

> <id>
31113

> <plate>
HYCPK24637

> <well>
D8

> <supplier_cmpd_name>
Reparixin (L-lysine salt)

> <ctcr_id>
14661

> <supplier_cmpd_id>
HY-15252

> <smiles>
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C.NCCCC[C@H](N)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Repertaxin L-lysine salt",HY-15252,"Reparixin (L-lysine salt)","Reparixin (L-lysine salt)"}

> <pdid>

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.3163   -2.2193    0.0000 O   0  0
    1.2991   -2.2097    0.0000 C   0  0
    2.5981   -2.9613    0.0000 C   0  0
    3.8972   -3.7129    0.0000 C   0  0
    3.8958   -5.2129    0.0000 C   0  0
    5.1941   -5.9642    0.0000 C   0  0
    6.4938   -5.2154    0.0000 C   0  0
    6.4952   -3.7154    0.0000 C   0  0
    7.7950   -2.9666    0.0000 C   0  0
    5.1969   -2.9642    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9  5  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  1
 13 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 17  1  0
M  END
> <name>
CCI_2022

> <id>
31114

> <plate>
HYCPK24637

> <well>
I8

> <supplier_cmpd_name>
Mavoglurant

> <ctcr_id>
14715

> <supplier_cmpd_id>
HY-15257

> <smiles>
COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc3cccc(C)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AFQ056,HY-15257,Mavoglurant,Mavoglurant}

> <pdid>
PD048609

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -0.0297   -8.9086    0.0000 Na  0  0
    1.0922   -7.9130    0.0000 O   0  0
    0.7917   -6.4425    0.0000 C   0  0
   -0.6313   -5.9683    0.0000 O   0  0
    1.9143   -5.4464    0.0000 C   0  0
    1.6137   -3.9759    0.0000 S   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 Br  0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0
   -4.0195    1.4524    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
31115

> <plate>
HYCPK24644

> <well>
G9

> <supplier_cmpd_name>
Lesinurad (sodium)

> <ctcr_id>
15680

> <supplier_cmpd_id>
HY-15258A

> <smiles>
[Na]OC(=O)CSc1nnc(Br)n1c2ccc(C3CC3)c4ccccc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RDEA-594 sodium",HY-15258A,"Lesinurad (sodium)","Lesinurad (sodium)"}

> <pdid>
PD052462

> <targets>
{URAT1}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    1.2692   -9.7483    0.0000 C   0  0
    2.5644  -10.5048    0.0000 C   0  0
    3.8672   -9.7614    0.0000 C   0  0  2  0  0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1647  -10.5157    0.0000 C   0  0
    5.1598  -12.0156    0.0000 O   0  0
    6.4672   -9.7699    0.0000 N   0  0
    7.7651  -10.5219    0.0000 C   0  0
    9.0653   -9.7740    0.0000 C   0  0
    9.0677   -8.2740    0.0000 O   0  0
    7.7699   -7.5219    0.0000 C   0  0
    6.4696   -8.2699    0.0000 C   0  0
   11.5677   -4.1332    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
 28 23  1  0
  3 29  1  6
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
31116

> <plate>
HYCPK24633

> <well>
D11

> <supplier_cmpd_name>
CP-640186 (hydrochloride)

> <ctcr_id>
11747

> <supplier_cmpd_id>
HY-15259A

> <smiles>
C1C[C@H](CN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1.Cl

> <pd_targets>
{ACACA,ACACB}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Ligase}

> <pathway_chembl>
{Enzymes,"Carboxylases and decarboxylases",Carboxylases}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Diseases of metabolism","Metabolism of steroids","Defects in vitamin and cofactor metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Def
ects in biotin (Btn) metabolism","Activation of gene expression by SREBF (SREBP)","Defective HLCS causes multiple carboxylase deficiency"}

> <broad_targets>
{ACACA,ACACB}

> <broad_moa>
{"acetyl-CoA carboxylase inhibitor"}

> <synonyms>
{"P640186 HYDROCHLORID","CP-640186 (hydrochloride)","CP640186 (hydrochloride)",591778-70-0,591778700,"CP-640186 hydrochloride","CP640186 hydrochloride","CP640186 HCl","591778-70-0 (HCl)","591778700 (H
Cl)",SCHEMBL6181697,"CP 640186 HCl",HY-15259A,HY15259A,CS-3135,CS3135,AS-58434,AS58434,"CP-640186 hydrochloride, >=95 (HPLC)","CP640186 hydrochloride, >=95 (HPLC)",T3622}

> <pdid>
PD017727

> <targets>
{ACC1,ACC2,Acetyl-CoA Carboxylase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{23589188}

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    8.5595   -0.4229    0.0000 C   0  0
    7.5286    0.6667    0.0000 C   0  0
    6.0527    0.4836    0.0000 C   0  0
    5.3906    1.8153    0.0000 S   0  0
    6.4740    2.8527    0.0000 C   0  0
    7.7954    2.1428    0.0000 N   0  0
    6.2715    4.3397    0.0000 C   0  0
    4.9339    5.0074    0.0000 C   0  0
    4.8439    6.5047    0.0000 N   0  0
    6.0956    7.3313    0.0000 C   0  0
    7.4373    6.6606    0.0000 C   0  0
    7.5273    5.1633    0.0000 C   0  0
    5.3397   -0.8371    0.0000 C   0  0
    6.1269   -2.1139    0.0000 O   0  0
    3.8395   -0.8809    0.0000 N   0  0
    3.1265   -2.2016    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    0.4164    3.9144    0.0000 C   0  0
   -0.1953    5.2849    0.0000 N   0  0
    0.6827    6.5011    0.0000 C   0  0
    0.0685    7.8696    0.0000 C   0  0
   -1.4238    8.0219    0.0000 O   0  0
   -2.3018    6.8058    0.0000 C   0  0
   -1.6876    5.4373    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  2  0
 29 22  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
31117

> <plate>
HYCPK24642

> <well>
L12

> <supplier_cmpd_name>
SRT 2104

> <ctcr_id>
11628

> <supplier_cmpd_id>
HY-15262

> <smiles>
Cc1c(sc(n1)c1cnccc1)C(=O)Nc1ccccc1c1cn2c(csc2n1)CN1CCOCC1

> <pd_targets>
{SIRT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","Regulation of FOXO transcriptional activity by acetylation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT activator"}

> <synonyms>
{1093403-33-8,1093403338,SRT2104,"sirtuin modulator",SRT-2104,"SRT2104 (GSK2245840)","SRT 2104",GSK2245840,UNII-4521NR0J09,UNII4521NR0J09,4521NR0J09,C26H24N6O2S2,SCHEMBL964014,GTPL9515,CHEMBL4297436,D
TXSID00648729,BCP17468,EX-A1287,EXA1287,4043AH,"compound 4 (Ng et al., 2013)",s779,T6679}

> <pdid>
PD012608

> <targets>
{SIRT1,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{25108829}

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    4.6580    2.9476    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -3.3372    5.2929    0.0000 C   0  0
   -4.2146    6.5095    0.0000 C   0  0
   -1.8372    5.2877    0.0000 N   0  0
   -0.9513    6.4982    0.0000 C   0  0
   -1.3786    3.8595    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.6924   -4.0811    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1047   -0.0031    0.0000 C   0  0
    5.8570    1.2946    0.0000 O   0  0
    5.8532   -1.3039    0.0000 N   0  0
    7.3541   -1.3070    0.0000 C   0  0
    8.5617   -2.0570    0.0000 C   0  0
    8.5617   -0.5570    0.0000 C   0  0
    5.1006   -2.6023    0.0000 C   0  0
    5.1419   -4.0233    0.0000 C   0  0
    3.8452   -3.2693    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23  6  1  0
 23 18  2  0
  4 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
CCI_2022

> <id>
31118

> <plate>
HYCPK24645

> <well>
G6

> <supplier_cmpd_name>
BMS-911543

> <ctcr_id>
4090

> <supplier_cmpd_id>
HY-15270

> <smiles>
CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6

> <pd_targets>
{TYK2,JAK2,JAK1,JAK3,CYP3A4,CYP1A2,PDE4A,PDE4B,PDE4C,PDE4D}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450",Phosphodiesterase,"Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 1","Phosphodiesterase 4","TK protein kinase group","Cytochrome P450 family 3A","C
ytochrome P450 family 1A","Phosphodiesterase 4A","Tyrosine protein kinase JakA family","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP3 family","CYP1 family","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,"Cytokine Signaling in Immune system",Mitotic,"Metabolism of lipids","Biological oxidations","Interferon Signaling","Mitotic G1 phase and G1/S transition","Sig
naling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Interferon alpha/beta signaling","G1 Phase","Antiviral mechanism by IFN-
stimulated genes","Interleukin-2 family signaling","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Regulation of IFNA signaling","Cyclin D associated events in G1","
ISG15 antiviral mechanism","Interleukin-15 signaling","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{MS91154,BMS-911543,BMS911543,1271022-90-2,1271022902,"BMS 911543",UNII-7N03P021J8,UNII7N03P021J8,7N03P021J8,GTPL7954,SCHEMBL1512419,CHEMBL3545215,DTXSID00155403,HMS3747C07,AOB87390,BCP07258,EX-A1551,
EXA1551,BDBM50122318,MFCD22200575,NSC766821,NSC799366,s7144,AKOS027251175,"JAK2 INHIBIT",T6790,S7144}

> <pdid>
PD036139

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{50922691}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 N   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
    1.2773    9.7548    0.0000 C   0  0
   -0.0254   10.4985    0.0000 C   0  0
    2.5724   10.5116    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 C   0  0
   -1.8609   -9.7860    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -6.4984    5.2463    0.0000 C   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -5.1957    2.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
31119

> <plate>
HYCPK24642

> <well>
E21

> <supplier_cmpd_name>
UNC0638

> <ctcr_id>
5340

> <supplier_cmpd_id>
HY-15273

> <smiles>
COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5

> <pd_targets>
{EHMT1,EHMT2,DNMT1,SPIN1}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Writer,"Protein methyltransferase","DNA methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.- Methyltransferases","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional Reg
ulation by TP53","SUMO E3 ligases SUMOylate target proteins","Regulation of TP53 Activity","SUMOylation of DNA methylation proteins","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{EHMT1,EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{UNC0638,1255580-76-7,1255580767,UNC-0638,"UNC 0638",UNII-26A103L2FO,UNII26A103L2FO,1255517-77-1,1255517771,CHEMBL1231795,26A103L2FO,cc-643,cc643,MLS006010242,GTPL7015,SCHEMBL14844528,CHEBI:95074,AOB1
616,DTXSID30154787,C30H47N5O2,HMS3426M09,HMS3743O07,BCP06142,EX-A2205,EXA2205,4142AH,BDBM50353128,N,T3257,4343,S8071}

> <pdid>
PD000003

> <targets>
{Histone Methyltransferase,Autophagy,Influenza Virus}

> <classes>
{Anti-infection,Autophagy,Epigenetics}

> <pubchem_cids>
{46224516}

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
   -1.5523   -0.2272    0.0000 C   0  0
   -0.0857   -0.5419    0.0000 C   0  0  1  0  0  0
    0.5524   -1.8770    0.0000 C   0  0
    1.9651   -1.4644    0.0000 C   0  0
    3.2809   -2.1159    0.0000 C   0  0
    4.1869   -0.9357    0.0000 C   0  0
    5.6530   -1.0222    0.0000 C   0  0
    6.3972   -2.2974    0.0000 C   0  0
    7.8151   -1.8973    0.0000 C   0  0  2  0  0  0
    7.8780   -0.3907    0.0000 O   0  0
    6.5159    0.3084    0.0000 C   0  0
    5.2649   -0.5192    0.0000 O   0  0
    6.4068    1.8152    0.0000 C   0  0
    5.0591    2.5410    0.0000 C   0  0  2  0  0  0
    5.0676    4.0409    0.0000 O   0  0
    3.7096    1.8338    0.0000 C   0  0
    4.9996    1.0683    0.0000 C   0  0
    2.3680    1.1629    0.0000 C   0  0
    2.4088    2.6397    0.0000 C   0  0
    2.4626    4.1387    0.0000 O   0  0
    1.0589    1.9318    0.0000 C   0  0  2  0  0  0
   -0.2287    2.7014    0.0000 C   0  0
    1.0744    0.4395    0.0000 C   0  0  1  0  0  0
    2.4384   -0.1846    0.0000 O   0  0
    8.9882   -2.8295    0.0000 C   0  0
   10.3847   -2.2798    0.0000 C   0  0
   11.5596   -3.2137    0.0000 C   0  0
   12.9886   -2.8017    0.0000 C   0  0
   13.8144   -4.0539    0.0000 S   0  0
   12.8787   -5.2262    0.0000 C   0  0
   13.2771   -6.6724    0.0000 C   0  0
   11.4745   -4.6985    0.0000 N   0  0
    8.7665   -4.3130    0.0000 C   0  0
    3.5635    0.4286    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23  2  1  0
 23 24  1  1
  9 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 27  1  0
 25 33  1  0
  6 34  1  0
M  END
> <name>
CCI_2022

> <id>
31120

> <plate>
HYCPK24642

> <well>
N21

> <supplier_cmpd_name>
Epothilone D

> <ctcr_id>
15479

> <supplier_cmpd_id>
HY-15278

> <smiles>
C[C@H]1CCC\C(=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c2csc(C)n2)\C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"KOS 862",HY-15278,"Epothilone D","Epothilone D"}

> <pdid>
PD012607

> <targets>
{Antibiotic,Bacterial,Fungal,Microtubule/Tubulin}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
   -3.3418   -4.9223    0.0000 C   0  0
   -3.3422   -3.4223    0.0000 C   0  0
   -2.4761   -2.9224    0.0000 C   0  0
   -4.6416   -2.6714    0.0000 C   0  0
   -4.6420   -1.1706    0.0000 C   0  0  1  0  0  0
   -5.9406   -0.4182    0.0000 C   0  0
   -5.9379    1.0818    0.0000 O   0  0
   -7.2420   -1.1658    0.0000 N   0  0
   -8.5406   -0.4135    0.0000 C   0  0
   -9.8420   -1.1611    0.0000 C   0  0
  -11.1406   -0.4088    0.0000 C   0  0
  -12.4419   -1.1564    0.0000 C   0  0
  -13.7406   -0.4040    0.0000 N   0  0
  -15.0419   -1.1517    0.0000 C   0  0
  -16.3398   -0.3997    0.0000 N   0  0
  -15.0446   -2.6517    0.0000 N   0  0
   -3.3407   -0.4229    0.0000 N   0  0
   -2.0420   -1.1753    0.0000 C   0  0
   -2.0438   -2.1753    0.0000 O   0  0
   -0.7500   -0.4330    0.0000 C   0  0  1  0  0  0
    0.7500   -0.4330    0.0000 C   0  0  1  0  0  0
    0.0000    0.8660    0.0000 O   0  0
    2.0388   -1.1808    0.0000 C   0  0
    2.0366   -2.6808    0.0000 O   0  0
    3.3392   -0.4332    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 20 18  1  6
 20 21  1  0
 21 22  1  0
 22 20  1  0
 21 23  1  1
 23 24  2  0
 23 25  1  0
M  END
> <name>
CCI_2022

> <id>
31121

> <plate>
HYCPK24641

> <well>
O15

> <supplier_cmpd_name>
E-64

> <ctcr_id>
11494

> <supplier_cmpd_id>
HY-15282

> <smiles>
CC(C)C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H]1[C@@H](O1)C(=O)O

> <pd_targets>
{CTSC,CTSS,CTSL,CTSB,CTSK,RHODESAIN,CTSH,CAPN1,CAPN9,BLM,LMNA,MAPT,USP2,TSHR,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Membrane receptor",Protease,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Cysteine protease","Peptide receptor (family A
 GPCR)","Cytochrome P450 family 3","Cysteine protease CA clan","Glycohormone receptor","Cytochrome P450 family 3A","Cysteine protease C1A family","Cysteine protease C2 family","Cysteine protease C19 f
amily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","Cytochrome P450","CA: Cysteine (C) Peptidases","Glycoprotein hormone receptors","CYP3 family","C1: Papain","C2: Calpain",
"C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System",Disease,"Gene expression (Transcription)","Extracellular matrix organization","DNA Repair","Cell Cycle","Neuronal System",Metabolism,"Post-translational prote
in modification","Adaptive Immune System","Infectious disease","Innate Immune System","RNA Polymerase II Transcription","Diseases of programmed cell death","Degradation of the extracellular matrix","D
NA Double-Strand Break Repair",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","Asparagine N-linked glycosylation","Class I MHC mediated antigen processing & presentation","SARS
-CoV Infections","Toll-like Receptor Cascades","Generic Transcription Pathway","MHC class II antigen presentation","Neurodegenerative Diseases","Homology Directed Repair","M Phase","Neurotransmitter r
eceptors and postsynaptic signal transmission","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Transport to the Golgi and subsequent modification","Antigen processi
ng-Cross presentation","SARS-CoV-1 Infection","Trafficking and processing of endosomal TLR","Transcriptional regulation by RUNX1","Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzh
eimer's disease models","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Transcrip
tional Regulation by TP53","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","ER to Golgi Anterograde Transport","Endosomal/Vacuolar pathway","Attachment and Entry","RUNX1 r
egulates transcription of genes involved in differentiation of keratinocytes","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Post NMDA receptor activation events","Regulation of TP53
 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Cargo concentration in the ER","Homologous DNA Pairing and Strand Exchange","Nuclear Envelop
e (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPM
s","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CTSS}

> <broad_moa>
{"calpain inhibitor","cysteine protease inhibitor"}

> <synonyms>
{6,e-64,e64,66701-25-5,66701255,trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane,transEpoxysuccinylLleucylamido(4guanidino)butane,MLS000069547,L-trans-3-Carboxyoxiran-2-carbonyl-L-leucylagmatine,L
trans3Carboxyoxiran2carbonylLleucylagmatine,SMR000058838,"E-64 protease inhibitor","E64 protease inhibitor",MFCD00080261,Lopac-E-3132,LopacE3132,"E-64, protease inhibitor","E64, protease inhibitor",ML
S002153455,SCHEMBL8719,T6037,E-64}

> <pdid>
PD012606

> <targets>
{Cysteine protease,Autophagy,Bacterial,Cathepsin}

> <classes>
{Proteases/Proteasome,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{439487}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9014    2.2508    0.0000 C   0  0
    2.6028    3.0016    0.0000 O   0  0
    5.2007    3.0004    0.0000 O   0  0
   23.0529    0.0861    0.0000 O   0  0
   21.7526   -0.6617    0.0000 C   0  0
   21.7505   -2.1625    0.0000 C   0  0
   22.4962   -3.3728    0.0000 C   0  0
   20.9962   -3.3675    0.0000 C   0  0
   20.4544    0.0914    0.0000 C   0  0
   20.4544    1.5914    0.0000 C   0  0
   19.1553    2.3414    0.0000 C   0  0
   17.8563    1.5914    0.0000 C   0  0
   16.5550    2.3391    0.0000 O   0  0
   15.2563    1.5869    0.0000 C   0  0
   13.9550    2.3346    0.0000 C   0  0
   12.6563    1.5823    0.0000 C   0  0
   11.3550    2.3301    0.0000 C   0  0
   10.0037    1.7090    0.0000 C   0  0
    9.0000    2.8237    0.0000 N   0  0
    9.7499    4.1228    0.0000 C   0  0
   11.2172    3.8109    0.0000 N   0  0
   17.8563    0.0914    0.0000 C   0  0
   19.1553   -0.6586    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 27  1  0
 27 28  2  0
 28 14  1  0
M  END
> <name>
CCI_2022

> <id>
31122

> <plate>
HYCPK24640

> <well>
C16

> <supplier_cmpd_name>
Ciproxifan (maleate)

> <ctcr_id>
7250

> <supplier_cmpd_id>
HY-15289

> <smiles>
OC(=O)\C=C/C(O)=O.O=C(C1CC1)c2ccc(OCCCc3c[nH]cn3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ciproxifan maleate",184025-19-2,184025192,"184025 19 2","Ciproxifan (maleate)","FUB 359 maleate salt","(4-(3-(1H-imidazol-5-yl)propoxy)phenyl)(cyclopropyl)methanone maleate","(4(3(1Himidazol5yl)prop
oxy)phenyl)(cyclopropyl)methanone maleate",(,S2813,Ciproxifan}

> <pdid>

> <targets>
{Histamine Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{16219152}

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    4.0312   -5.2378    0.0000 O   0  0
    5.4984   -5.5497    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5536    4.4230    0.0000 C   0  0
    4.0444    4.5346    0.0000 C   0  0
    4.6946    5.8864    0.0000 C   0  0
    3.8489    7.1253    0.0000 C   0  0
    2.3532    7.0124    0.0000 C   0  0
    1.7031    5.6606    0.0000 C   0  0
    3.8813    1.4408    0.0000 C   0  0
    4.4481    0.0574    0.0000 C   0  0
    5.9346   -0.1432    0.0000 C   0  0
    6.8516    1.0439    0.0000 C   0  0
    6.2821    2.4316    0.0000 C   0  0
    4.7955    2.6322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  8  1  0
 11 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 10 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
31123

> <plate>
HYCPK24639

> <well>
K22

> <supplier_cmpd_name>
AIM-100

> <ctcr_id>
13674

> <supplier_cmpd_id>
HY-15290

> <smiles>
C1C[C@H](OC1)CNC2=C3C(=C(OC3=NC=N2)C4=CC=CC=C4)C5=CC=CC=C5

> <pd_targets>
{LCK,TNK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Ack family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family","Ack family"}

> <pathway_reactome>
{Disease,"Infectious disease","HIV Infection","Host Interactions of HIV factors","The role of Nef in HIV-1 replication and disease pathogenesis","Nef-mediates down modulation of cell surface receptors
 by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{TNK2}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{IM10,AIM-100,AIM100,873305-35-2,873305352,"AIM 100",CHEMBL247070,"N-(((2S)-oxolan-2-yl)methyl)-5,6-diphenylfuro(2,3-d)pyrimidin-4-amine","N(((2S)oxolan2yl)methyl)5,6diphenylfuro(2,3d)pyrimidin4amine"
,MLS006010340,SCHEMBL2965872,"AIM 100;AIM100",DTXSID20467671,EX-A3635,EXA3635,3426AH,BDBM50204589,s2212,ZINC28879084,AKOS024458428,CS-0702,CS0702,NC,T5092}

> <pdid>
PD012604

> <targets>
{Ack1,ACK1}

> <classes>
{Neuroscience,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11501591}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.6428    5.2250    0.0000 N   0  0
   -8.1110    5.5322    0.0000 C   0  0
   -8.8568    4.2308    0.0000 C   0  0
   -7.8496    3.1193    0.0000 S   0  0
   -8.7276    6.8977    0.0000 C   0  0
  -10.2209    7.0477    0.0000 O   0  0
  -10.8385    8.4155    0.0000 C   0  0
  -12.3308    8.5676    0.0000 C   0  0
  -12.9453    9.9360    0.0000 C   0  0
  -12.0676   11.1523    0.0000 C   0  0
  -10.5753   11.0003    0.0000 C   0  0
   -9.9608    9.6320    0.0000 C   0  0
  -12.6824   12.5214    0.0000 N   0  0
  -14.1412   12.8109    0.0000 C   0  0
  -14.3004   14.3024    0.0000 N   0  0
  -12.9311   14.9148    0.0000 N   0  0
  -11.9256   13.8017    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
M  END
> <name>
CCI_2022

> <id>
31124

> <plate>
HYCPK24637

> <well>
L14

> <supplier_cmpd_name>
MBX-2982

> <ctcr_id>
11726

> <supplier_cmpd_id>
HY-15291

> <smiles>
CCc1cnc(nc1)N1CCC(CC1)c1nc(cs1)COc1ccc(cc1)n1cnnn1

> <pd_targets>
{GPR119}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{MBX-2982,MBX2982,1037792-44-1,1037792441,"MBX 2982",UNII-B5TRY67L51,UNIIB5TRY67L51,B5TRY67L51,CHEMBL3260505,cc-550,cc550,C22H24N8OS,SCHEMBL1118326,GTPL10166,DTXSID20146055,HMS3747K07,AMY39989,AOB8778
8,BCP04581,EX-A1003,EXA1003,4756AF,BDBM50013909,MFCD22628771,ZINC73069252,AKOS025405273,BCP90000,T1793}

> <pdid>
PD012603

> <targets>
{GPR119}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25025505}

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    6.9144   -6.1912    0.0000 C   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2537    0.5858    0.0000 S   0  0
    5.6776    1.0576    0.0000 O   0  0
    5.3744   -0.4112    0.0000 O   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7088    1.1126    0.0000 C   0  0
    0.5886    2.1101    0.0000 C   0  0
    0.8924    3.5790    0.0000 C   0  0
    2.3165    4.0504    0.0000 N   0  0
    3.4367    3.0528    0.0000 C   0  0
   10.7148    0.8042    0.0000 O   0  0
   10.7148   -0.6958    0.0000 C   0  0
    9.4155   -1.4453    0.0000 O   0  0
   12.0148   -1.4458    0.0000 C   0  0
   13.3148   -0.6958    0.0000 C   0  0
   14.6147   -1.4458    0.0000 C   0  0
   15.9140   -0.6962    0.0000 O   0  0
   14.6147   -2.9458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15  4  2  0
 14 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
31125

> <plate>
HYCPK24644

> <well>
O11

> <supplier_cmpd_name>
Vonoprazan (Fumarate)

> <ctcr_id>
3152

> <supplier_cmpd_id>
HY-15295

> <smiles>
CNCc1cc(c2ccccc2F)n(c1)S(=O)(=O)c3cccnc3.OC(=O)C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AK43,TAK-438,TAK438,1260141-27-2,1260141272,"Vonoprazan (Fumarate)",MFCD18633280,HMS3653L19,AKOS026750467,AK186867,AK341029,SY122312,FT-0701298,FT0701298,T2404,S8016,"Vonoprazan fumarate"}

> <pdid>

> <targets>
{Potassium Channel,Proton Pump}

> <classes>
{Transmembrane Transporters,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{66618705}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.2473   -8.7521    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    0.0000 S   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
    5.5097   -8.7620    0.0000 S   0  0
    4.8957  -10.1305    0.0000 O   0  0
    7.0019   -8.6099    0.0000 O   0  0
    6.3877   -9.9781    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  3 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
31126

> <plate>
HYCPK24636

> <well>
L5

> <supplier_cmpd_name>
Pritelivir

> <ctcr_id>
11584

> <supplier_cmpd_id>
HY-15303

> <smiles>
Cc1c(sc(n1)N(C)C(=O)Cc1ccc(cc1)c1ccccn1)S(=O)(=O)N

> <pd_targets>
{CA5A,CA9,CA2,CA1,CA5B,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Immune System","Reversible hydration of carbon dioxide","Cellular responses to stress","O2/CO2 exchange in erythroc
ytes","Cytokine Signaling in Immune system","Cellular response to hypoxia","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Regulation of gene expression by Hypoxi
a-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"helicase primase inhibitor"}

> <synonyms>
{CCG-268675,CCG268675,Pritelivir,348086-71-5,348086715,"BAY 57-1293","BAY 571293",BAY-57-1293,BAY571293,AIC316,BAY57-1293,UNII-07HQ1TJ4JE,UNII07HQ1TJ4JE,"Pritelivir (BAY 57-1293)","Pritelivir (BAY 571
293)",AIC-316,07HQ1TJ4JE,"348086-71-5 (free base)","348086715 (free base)","BAY 57-1293;AIC316","BAY 571293;AIC316","Pritelivir (INN)",Pritelivir;AIC316,PritelivirBAY-57-129,PritelivirBAY57129,T2504}

> <pdid>
PD010279

> <targets>
{helicase primase,HSV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{491941}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   11.6975   -3.7386    0.0000 O   0  0
   10.3985   -2.9887    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    7.8004   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    9.0995   -5.2387    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31127

> <plate>
HYCPK24642

> <well>
H15

> <supplier_cmpd_name>
Dynasore

> <ctcr_id>
205

> <supplier_cmpd_id>
HY-15304

> <smiles>
Oc1ccc(C=NNC(=O)c2cc3ccccc3cc2O)cc1O

> <pd_targets>
{DNM1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Vesicle-mediated transport","Membrane Trafficking","Gap junction trafficking and regulation","Gap junction trafficking","Gap junction degradation","Formation of annular gap junctions"}

> <broad_targets>
{DNM1,DNM1L,DNM2}

> <broad_moa>
{"dynamin inhibitor"}

> <synonyms>
{Dynasore,304448-55-3,304448553,"Dynamin Inhibitor I, Dynasore","3-Hydroxynaphthalene-2-carboxylic acid (3,4-dihydroxybenzylidene)hydrazide","3Hydroxynaphthalene2carboxylic acid (3,4dihydroxybenzylide
ne)hydrazide",CBDivE_000620,CBDivE000620,CBDivE-000620,"CBDivE 000620",SCHEMBL847982,HMS3653H06,ZINC33849776,AKOS030238852,ZINC100487313,ZINC242677097,MCULE-2484858584,MCULE2484858584,AK499416,T1848,S
8047}

> <pdid>
PD010467

> <targets>
{Dynamin}

> <classes>
{Others}

> <pubchem_cids>
{708101}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -4.8211    4.6570    0.0000 N   0  0
   -6.3142    4.8094    0.0000 N   0  0
   -6.9296    6.1782    0.0000 C   0  0
   -6.0500    7.3933    0.0000 C   0  0
   -6.6623    8.7626    0.0000 C   0  0
   -8.1544    8.9169    0.0000 C   0  0
   -9.0340    7.7020    0.0000 C   0  0
   -8.4217    6.3326    0.0000 C   0  0
   -9.3014    5.1177    0.0000 O   0  0
  -10.5268    7.8564    0.0000 C   0  0
  -11.1415    9.2248    0.0000 C   0  0
  -12.6337    9.3767    0.0000 C   0  0
  -13.5115    8.1604    0.0000 C   0  0
  -12.8970    6.7920    0.0000 C   0  0
  -11.4047    6.6400    0.0000 C   0  0
  -13.2514   10.7446    0.0000 C   0  0
  -14.7439   10.8944    0.0000 O   0  0
  -12.3758   11.9625    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
  3 33  1  0
M  END
> <name>
CCI_2022

> <id>
31128

> <plate>
HYCPK24637

> <well>
D10

> <supplier_cmpd_name>
Eltrombopag

> <ctcr_id>
7490

> <supplier_cmpd_id>
HY-15306

> <smiles>
CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Eltrombopag,496775-61-2,496775612,Promacta,Revolade,SB497115,UNII-S56D65XJ9G,UNIIS56D65XJ9G,"Eltrombopag free base",SB-497115,CHEMBL461101,S56D65XJ9G,CHEMBL3186485,CHEBI:85010,"Eltrombopag (SB-497115
-GR)","Eltrombopag (SB497115GR)","496775-61-2 (free base)","496775612 (free base)",NCGC00274067-01,NCGC0027406701,1807882-48-9,1807882489,Eltrombopa,S2229}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{135449332}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    9.0994   -0.7675    0.0000 C   0  0
    9.1044    0.7325    0.0000 O   0  0
    7.7969   -1.5132    0.0000 C   0  0
    6.4994   -0.7589    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -4.9971   -6.2653    0.0000 C   0  0
   -4.3823   -7.6335    0.0000 N   0  0
   -2.8911   -7.4716    0.0000 N   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   10.3968   -1.5218    0.0000 N   0  0
   11.6993   -0.7762    0.0000 C   0  0
   12.9961   -1.5301    0.0000 C   0  0
   11.7043    0.7238    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
  1 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
31129

> <plate>
HYCPK24642

> <well>
F11

> <supplier_cmpd_name>
Belumosudil

> <ctcr_id>
11625

> <supplier_cmpd_id>
HY-15307

> <smiles>
C(=O)(COc1cc(ccc1)c1nc2c(c(n1)Nc1cc3cn[nH]c3cc1)cccc2)NC(C)C

> <pd_targets>
{STK3,CLK2,CSNK2A1,CLK4,ROCK2,ROCK1,AURKB,STK17A,DYRK1A,BLK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","Other protein kinase group","AGC protein kinase group","CAMK protein kinase group","TK protein kinase group","ST
E protein kinase STE20 family","CMGC protein kinase CLK family","Other protein kinase CK2 family","AGC protein kinase DMPK family","Other protein kinase AUR family","CAMK protein kinase DAPK family","
CMGC protein kinase DYRK family","Tyrosine protein kinase Src family","STE protein kinase MST subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","STE20 family","CLK family","Other protein kinases","DMPK family","Death-associated kinase (DAPK) family",
"Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TK: Tyrosine kinase","MST subfamily","Casein kinase 2 (CK2) family","Rho kinase","Aurora kinase (Aur) family","Dyrk1 sub
family","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Developmental Biology","Cell Cycle","Signaling by Hippo","RNA Polymerase II Transcription","Nervous system development",Mitotic,"Generic Trans
cription Pathway","Axon guidance","M Phase","Mitotic G1 phase and G1/S transition","Transcriptional Regulation by TP53","Semaphorin interactions","Mitotic Metaphase and Anaphase","G0 and Early G1","Tr
anscriptional regulation by RUNX1","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of T
P53 Activity through Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"US10570123, Example 232",CCG-269256,CCG269256,CS-0776,CS0776,SB16915,"SLx-2119; KD-025","SLx2119; KD025",911417-87-3,911417873,SLx-2119,SLx2119,KD-025,KD025,Belumosudil,"ROCK inhibitor 2",UNII-834YJ
F89WO,UNII834YJF89WO,"SLx 2119","KD025 (SLx-2119)","KD025 (SLx2119)",834YJF89WO,C26H24N6O2,2-(3-(4-(1H-indazol-5-ylamino)quinazolin-2-y,2(3(4(1Hindazol5ylamino)quinazolin2y,T6867}

> <pdid>
PD012898

> <targets>
{ROCK,ROCK2}

> <classes>
{Cell Cycle/Checkpoint,Stem Cells,Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{11950170}

$$$$
CCI_2022
  SciTegic11012413012D

 62 68  0  0  1  0            999 V2000
    7.3451    8.5526    0.0000 C   0  0
    7.3433    7.0526    0.0000 C   0  0
    8.6417    6.2999    0.0000 C   0  0  2  0  0  0
    9.9419    7.0479    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0  1  0  0  0
    7.4100    4.0000    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
    7.4100    0.7000    0.0000 C   0  0
    6.1800    0.0000    0.0000 C   0  0  2  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
   -1.2647    3.1854    0.0000 O   0  0
   -1.2351    4.6859    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -2.4864    6.9630    0.0000 C   0  0  2  0  0  0
   -3.7717    7.7380    0.0000 O   0  0
   -5.0852    7.0137    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0  1  0  0  0
   -1.1433    9.1860    0.0000 O   0  0
   -2.4280    9.9618    0.0000 C   0  0  1  0  0  0
   -2.4016   11.4616    0.0000 C   0  0
   -3.6873   12.2344    0.0000 C   0  0  2  0  0  0
   -3.6577   13.7349    0.0000 O   0  0
   -2.3446   14.4600    0.0000 C   0  0
   -4.9993   11.5074    0.0000 C   0  0  1  0  0  0
   -6.2849   12.2802    0.0000 O   0  0
   -5.0258   10.0076    0.0000 C   0  0  2  0  0  0
   -6.3378    9.2807    0.0000 C   0  0
   -3.7402    9.2348    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  2  0  0  0
    1.4256    7.6306    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0  2  0  0  0
    4.9371   -9.0000    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  1
  7 12  1  0
 13 12  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  1  1
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 31 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 29  1  0
 27 39  1  0
 39 40  1  6
 39 41  1  0
 41 22  1  0
 20 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 50 49  1  1
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  2  3
 55 54  1  6
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 13  1  0
 55 59  1  0
 59 47  1  0
 59 50  1  0
 59 60  1  6
 53 61  1  0
 15 62  1  0
 62  7  1  0
M  END
> <name>
CCI_2022

> <id>
31130

> <plate>
HYCPK24641

> <well>
I5

> <supplier_cmpd_name>
Ivermectin

> <ctcr_id>
5529

> <supplier_cmpd_id>
HY-15310

> <smiles>
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C/C=C(C)/[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O
)C)O2

> <pd_targets>
{ATP2A2,ATP2A1,ABCC1,ABCB1,ABCC2,GROES,GROL,ATP1A1,HSPD1,HSPE1,GLRA3,GABRB3,CHRNA7,P2RX4,P2RX7,ATP1A2,ATP1A3,GLRA1,GLRA2,GLRB,NR1H4,ABCB1A,ABCB1B,ADORA3,CHRM3,ADRA2A,SLC6A2,DRD3,SLC6A3,CHRM5,ADRA2C,CH
RM1,GLUCLX}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Other cytosolic protein","Ion channel","Transcription factor","Membrane receptor","Primary active transporter","Ligand-gated ion channel","Nuclear receptor","Famil
y A G protein-coupled receptor","Electrochemical transporter","P-type ATPase","ATP-binding cassette","Glycine receptor","GABA-A receptor","Nicotinic acetylcholine receptor","P2X receptor","Nuclear hor
mone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Calcium ATPase","ABCC subfamily","ABCB subfamily","Sodium potassium ATPase","Nicotinic acetyl
choline receptor alpha subunit","Nuclear hormone receptor subfamily 1 group H","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nuclear horm
one receptor subfamily 1 group H member 4","Adenosine receptor","Acetylcholine receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,"P-type ATPases","ATP-binding cassette transporter family","Ligand-gated ion channels","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily
 of solute carriers","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","ABCC subfamily","ABCB subfamily","P2C P-type ATPases","Glycine receptors","GABA<sub>A</sub> receptors","Nicotinic acetylcholine rece
ptors","P2X receptors","1H. Liver X receptor-like receptors","Adenosine receptors","Acetylcholine receptors (muscarinic)",Adrenoceptors,"SLC6 neurotransmitter transporter family","Dopamine receptors",
Na<sup>+</sup>/K<sup>+</sup>-ATPases,"Monoamine transporter subfamily"}

> <pathway_reactome>
{Hemostasis,Metabolism,Disease,"Neuronal System","Signal Transduction","Platelet homeostasis","Metabolism of lipids","Abacavir transport and metabolism","Disorders of transmembrane transporters","Infe
ctious disease","Transmission across Chemical Synapses","Signaling by GPCR","Platelet calcium homeostasis","Fatty acid metabolism","Abacavir transmembrane transport","ABC transporter disorders","SARS-
CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Metabolism of steroids","GPCR ligand binding","SLC transporter disorders","Reduction of cytoso
lic Ca++ levels","Arachidonic acid metabolism","Defective ABCC2 causes DJS","Potential therapeutics for SARS","GABA receptor activation","Acetylcholine binding and downstream events","Cell recruitment
 (pro-inflammatory response)","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-d
ystonia infantile (PKDYS)","Leishmania parasite growth and survival","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Postsynaptic nicotinic acetylcholine receptors","Purinergic signaling in leishman
iasis infection","Synthesis of bile acids and bile salts","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection"
,"Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Adenosine P1 receptors","Muscarinic acetylcholine recepto
rs",Adrenoceptors,"Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CHRNA7,P2RX7}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{IVERMECTIN,"Ivermectin B1a",70288-86-7,70288867,"Dihydroavermectin B1a","22,23-Dihydroavermectin B1a","22,23Dihydroavermectin B1a","avermectin H2B1a",UNII-91Y2202OUW,UNII91Y2202OUW,71827-03-7,7182703
7,"Ivermectin Component B1a",CHEBI:63941,91Y2202OUW,"5-O-demethyl-22,23-dihydroavermectin A1a","5Odemethyl22,23dihydroavermectin A1a","C48H74O14 (",T1131,Prestw-156,Ivermectin}

> <pdid>
PD129995

> <targets>
{Parasite,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
{6321424}

$$$$
CCI_2022
  SciTegic11012413012D

123135  0  0  1  0            999 V2000
    7.3451    8.5526    0.0000 C   0  0
    7.3433    7.0526    0.0000 C   0  0
    8.6417    6.2999    0.0000 C   0  0  2  0  0  0
    9.9419    7.0479    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0  1  0  0  0
    7.4100    4.0000    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    7.4100    0.7000    0.0000 C   0  0
    6.1800    0.0000    0.0000 C   0  0  2  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
   -1.2647    3.1854    0.0000 O   0  0
   -1.2351    4.6859    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -2.4864    6.9630    0.0000 C   0  0  2  0  0  0
   -3.7717    7.7380    0.0000 O   0  0
   -5.0852    7.0137    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0  1  0  0  0
   -1.1433    9.1860    0.0000 O   0  0
   -2.4280    9.9618    0.0000 C   0  0  1  0  0  0
   -2.4016   11.4616    0.0000 C   0  0
   -3.6873   12.2344    0.0000 C   0  0  2  0  0  0
   -3.6577   13.7349    0.0000 O   0  0
   -2.3446   14.4600    0.0000 C   0  0
   -4.9993   11.5074    0.0000 C   0  0  1  0  0  0
   -6.2849   12.2802    0.0000 O   0  0
   -5.0258   10.0076    0.0000 C   0  0  2  0  0  0
   -6.3378    9.2807    0.0000 C   0  0
   -3.7402    9.2348    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  2  0  0  0
    1.4256    7.6306    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0  2  0  0  0
    4.9371   -9.0000    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
    8.6400    1.6100    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
   13.6805    8.1405    0.0000 C   0  0
   13.7048    9.6403    0.0000 O   0  0
   15.0161   10.3704    0.0000 C   0  0  1  0  0  0
   16.3017    9.5976    0.0000 C   0  0
   17.6139   10.3246    0.0000 C   0  0  2  0  0  0
   18.8986    9.5487    0.0000 O   0  0
   18.8700    8.0482    0.0000 C   0  0  1  0  0  0
   20.1530    7.2709    0.0000 C   0  0  2  0  0  0
   21.4676    7.9933    0.0000 C   0  0
   20.1213    5.7713    0.0000 O   0  0
   18.8068    5.0487    0.0000 C   0  0  2  0  0  0
   17.5238    5.8261    0.0000 C   0  0
   17.5555    7.3257    0.0000 C   0  0  2  0  0  0
   16.2702    8.1008    0.0000 O   0  0
   14.9567    7.3764    0.0000 C   0  0
   18.7772    3.5482    0.0000 O   0  0
   20.0619    2.7728    0.0000 C   0  0  1  0  0  0
   20.0619    1.0628    0.0000 C   0  0  1  0  0  0
   18.7652    0.3087    0.0000 C   0  0
   21.2919    0.3628    0.0000 C   0  0
   21.2919   -1.3172    0.0000 C   0  0
   22.5219   -2.1172    0.0000 C   0  0
   22.5219   -3.8272    0.0000 C   0  0
   21.2919   -4.6272    0.0000 C   0  0
   21.2919   -6.2272    0.0000 O   0  0
   23.7519   -6.2272    0.0000 C   0  0  2  0  0  0
   24.9819   -7.1372    0.0000 C   0  0  2  0  0  0
   24.9790   -8.6372    0.0000 O   0  0
   26.2219   -6.2272    0.0000 C   0  0
   26.2219   -4.6272    0.0000 C   0  0
   24.9819   -3.8272    0.0000 C   0  0  1  0  0  0
   24.9819   -2.1172    0.0000 C   0  0
   23.6648   -1.3995    0.0000 O   0  0
   26.2219   -1.3172    0.0000 O   0  0
   26.2219    0.3628    0.0000 C   0  0  1  0  0  0
   24.9819    1.0628    0.0000 C   0  0
   24.9819    2.7728    0.0000 C   0  0  1  0  0  0
   23.7519    3.5728    0.0000 C   0  0
   22.5219    2.7728    0.0000 C   0  0
   21.2919    3.5728    0.0000 C   0  0
   21.2919    5.0728    0.0000 C   0  0
   26.2219    3.5728    0.0000 O   0  0
   27.4519    2.7728    0.0000 C   0  0  1  0  0  0
   27.4519    1.0628    0.0000 C   0  0
   27.4519    4.3628    0.0000 O   0  0
   28.6819    5.1628    0.0000 C   0  0  2  0  0  0
   28.6836    6.6626    0.0000 C   0  0
   27.3860    7.4150    0.0000 C   0  0
   29.9838    7.4107    0.0000 C   0  0
   29.9019    4.3628    0.0000 C   0  0  1  0  0  0
   31.2217    5.0756    0.0000 C   0  0
   29.9019    2.7728    0.0000 C   0  0
   28.6819    1.9728    0.0000 C   0  0
   23.7519   -4.6272    0.0000 C   0  0  2  0  0  0
   23.7519   -3.1272    0.0000 O   0  0
   27.5600   -6.9050    0.0000 C   0  0
   17.6402   11.8243    0.0000 O   0  0
   16.3546   12.5971    0.0000 C   0  0  1  0  0  0
   16.3811   14.0969    0.0000 C   0  0
   15.0426   11.8702    0.0000 C   0  0  2  0  0  0
   13.7570   12.6430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  1
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 25  1  0
 23 35  1  0
 35 36  1  6
 35 37  1  0
 37 18  1  0
 16 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 46 45  1  1
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  2  3
 51 50  1  6
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54  9  1  0
 51 55  1  0
 55 43  1  0
 55 46  1  0
 55 56  1  6
 49 57  1  0
 11 58  1  0
 58  7  1  0
  7 59  1  0
 59 60  2  3
 60 61  1  0
 61  5  1  0
 61 62  1  1
 63 64  1  0
 65 64  1  6
 65 66  1  0
 66 67  1  0
 67 68  1  1
 69 68  1  1
 69 70  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 69  1  0
 75 76  1  6
 76 77  1  0
 73 78  1  1
 79 78  1  6
 79 80  1  0
 80 81  1  6
 80 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 88 87  1  1
 88 89  1  0
 89 90  1  1
 89 91  1  0
 91 92  2  3
 93 92  1  6
 93 94  1  0
 94 95  2  0
 94 96  1  0
 97 96  1  1
 97 98  1  0
 99 98  1  1
 99100  1  0
100101  1  0
101102  2  0
102 79  1  0
102103  1  0
 99104  1  0
105104  1  1
105106  1  0
106 97  1  0
105107  1  0
107108  1  0
108109  1  6
109110  1  0
109111  1  0
108112  1  0
112113  1  1
112114  1  0
114115  2  3
115105  1  0
 93116  1  0
116 85  1  0
116 88  1  0
116117  1  6
 91118  1  0
 67119  1  0
119120  1  0
120121  1  6
120122  1  0
122 65  1  0
122123  1  1
M  END
> <name>
CCI_2022

> <id>
31131

> <plate>
HYCPK24641

> <well>
B9

> <supplier_cmpd_name>
Avermectin B1

> <ctcr_id>
15277

> <supplier_cmpd_id>
HY-15311

> <smiles>
CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=
C[C@@H]1C.CO[C@H]8C[C@H](O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]%10[C@@H](C)\C=C\C=C\%11/CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C\%10/C)O[C@@]%14(C%13)O[C@H](C(C)C)[C@@H](C)C=C%14)[C@
]%11%12O)C)O[C@@H](C)[C@@H]8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Abamectin,"Avermectin B1a-Avermectin B1b mixt.",HY-15311,"Avermectin B1","Avermectin B1"}

> <pdid>
PD036188

> <targets>
{Antibiotic,Autophagy,Parasite}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2941   -3.7521    0.0000 C   0  0
   -0.0063   -4.4998    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  6 15  1  0
 15 16  3  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
31132

> <plate>
HYCPK24645

> <well>
G8

> <supplier_cmpd_name>
WP1066

> <ctcr_id>
3556

> <supplier_cmpd_id>
HY-15312

> <smiles>
CC(NC(=O)C(=Cc1cccc(Br)n1)C#N)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{STAT3}

> <broad_moa>
{"STAT inhibitor"}

> <synonyms>
{HMS3656L10,AKOS026750371,AK-99218,AK99218,"AK 99218",DA-41141,DA41141,"DA 41141",FT-0700378,FT0700378,"FT 0700378",S2796,WP1066}

> <pdid>
PD010567

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{72752238}

$$$$
CCI_2022
  SciTegic11012413012D

 42 42  0  0  0  0            999 V2000
   11.4354   -2.2430    0.0000 Cl  0  0
    8.9354   -2.2430    0.0000 Cl  0  0
    6.4354   -2.2430    0.0000 Cl  0  0
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.2112    5.9836    0.0000 C   0  0
   -6.5065    5.2273    0.0000 N   0  0
   -5.2190    7.4836    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 C   0  0
   -3.8715   -8.2616    0.0000 O   0  0
   -1.2730   -8.2489    0.0000 C   0  0
   -1.2625   -9.7489    0.0000 C   0  0
    0.0417  -10.4898    0.0000 C   0  0
    1.3355   -9.7309    0.0000 C   0  0
    1.3251   -8.2309    0.0000 C   0  0
    0.0209   -7.4899    0.0000 C   0  0
    2.6419  -10.4696    0.0000 C   0  0
    3.9347   -9.7088    0.0000 N   0  0
    2.6549  -11.9695    0.0000 N   0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
31133

> <plate>
HYCPK24642

> <well>
E17

> <supplier_cmpd_name>
CBB1007 (trihydrochloride)

> <ctcr_id>
15395

> <supplier_cmpd_id>
HY-15313C

> <smiles>
Cl.Cl.Cl.COC(=O)c1cc(CN2CCN(CC2)C(=N)N)cc(c1)C(=O)N3CCN(CC3)C(=O)c4ccc(cc4)C(=N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15313C,"CBB1007 (trihydrochloride)","CBB1007 (trihydrochloride)"}

> <pdid>
PD003303

> <targets>
{Histone Demethylase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    5.1932   -3.0130    0.0000 F   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 Br  0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.2503    0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -4.8904    0.8817    0.0000 O   0  0
   -3.6769   -1.5000    0.0000 N   0  0
   -2.2503   -1.9635    0.0000 C   0  0
   -1.8129   -3.3983    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 18 25  1  0
 25 10  1  0
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
31134

> <plate>
HYCPK24633

> <well>
L22

> <supplier_cmpd_name>
Ranirestat

> <ctcr_id>
14008

> <supplier_cmpd_id>
HY-15314

> <smiles>
Fc1cc(Br)ccc1CN2C(=O)c3cccn3[C@@]4(CC(=O)NC4=O)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS-3201,HY-15314,Ranirestat,Ranirestat}

> <pdid>
PD008624

> <targets>
{Aldose Reductase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4469    1.8311    0.0000 N   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 O   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 O   0  0
   -4.8190    4.6599    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  1  0
 20  9  1  0
 20 21  2  0
 12 22  1  0
M  END
> <name>
CCI_2022

> <id>
31135

> <plate>
HYCPK24638

> <well>
J7

> <supplier_cmpd_name>
RI-1

> <ctcr_id>
7927

> <supplier_cmpd_id>
HY-15317

> <smiles>
Clc1ccc(cc1Cl)N2C(=O)C(=C(N3CCOCC3)C2=O)Cl

> <pd_targets>
{RAD1,REP,BCL2A1,RAD51}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"DNA Repair",Disease,"DNA Double-Strand Break Repair","Infectious disease","Homology Directed Repair","SARS-CoV Infections","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA
)","SARS-CoV-2 Infection","HDR through Homologous Recombination (HRR)","SARS-CoV-2 Genome Replication and Transcription","Homologous DNA Pairing and Strand Exchange","Replication of the SARS-CoV-2 gen
ome","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{RAD51}

> <broad_moa>
{}

> <synonyms>
{I,RI-1,RI1,415713-60-9,415713609,"3-Chloro-1-(3,4-dichlorophenyl)-4-morpholino-1H-pyrrole-2,5-dione","3Chloro1(3,4dichlorophenyl)4morpholino1Hpyrrole2,5dione","3-chloro-1-(3,4-dichlorophenyl)-4-(4-mo
rpholinyl)-1H-pyrrole-2,5-dione","3chloro1(3,4dichlorophenyl)4(4morpholinyl)1Hpyrrole2,5dione","3-chloro-1-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione","3chloro1(3,4dichlorophenyl)4morpholi
n4ylpyrrole2,5dione","RAD51 inhibitor 1",RAD,T2276,S8077}

> <pdid>
PD010459

> <targets>
{RAD51}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{1074953}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    5.0987   -2.1052    0.0000 Cl  0  0
    2.6015   -1.5060    0.0000 N   0  0
    2.5973   -3.0060    0.0000 C   0  0  1  0  0  0
    3.8942   -3.7597    0.0000 C   0  0
    3.8899   -5.2597    0.0000 C   0  0
    2.5887   -6.0060    0.0000 C   0  0
    1.2918   -5.2523    0.0000 C   0  0
    1.2961   -3.7523    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2080   -5.9890    0.0000 C   0  0
   -5.2111   -7.4890    0.0000 O   0  0
   -6.5058   -5.2368    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -2.5709    1.5004    0.0000 N   0  0
   -2.4204    2.9800    0.0000 N   0  0
   -0.9506    3.2794    0.0000 C   0  0
   -0.2117    1.9740    0.0000 C   0  0
   -1.2248    0.8679    0.0000 N   0  0
   -2.6004   -2.9949    0.0000 N   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 17 30  2  0
 30 10  1  0
M  END
> <name>
CCI_2022

> <id>
31136

> <plate>
HYCPK24639

> <well>
M16

> <supplier_cmpd_name>
PRT062607 (Hydrochloride)

> <ctcr_id>
7438

> <supplier_cmpd_id>
HY-15323

> <smiles>
Cl.N[C@H]1CCCC[C@H]1Nc2ncc(C(=O)N)c(Nc3cccc(c3)n4nccn4)n2

> <pd_targets>
{PRKCA,LCK,JAK2,YES1,SYK,FGR,ZAP70,MAP3K9,KCNH2,LYN,PAK5,SRC,FLT3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","AGC protein kinase group","TK protein kinase group","TKL protein kinase group","Voltage-gated potassium 
channel","STE protein kinase group","AGC protein kinase PKC family","Tyrosine protein kinase Src family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Syk family","TKL protein kinase 
MLK family","STE protein kinase STE20 family","Tyrosine protein kinase PDGFR family","AGC protein kinase PKC alpha subfamily","TKL protein kinase MLK subfamily","STE protein kinase PAKB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","Potassium channels","STE: Homol
ogs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Protein kinase C (PKC) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Voltage-gated potassium channels","STE20 family","Delta sub
family","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","PAKB subfamily","Receptor tyrosine kinases (RTKs)","Src family","Janus kinase (JakA) family","Syk family","MLK subf
amily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Immune System","Muscle contraction","Developmental Biology","Signaling by GPCR","Infectious disease",Mitotic,"Adaptive Immune System","Cardiac conduction",
"Nervous system development","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","HIV Infection","Mitotic G1 phase and G1/S transition","Leishmania infection","TCR signaling","Phase 
3 - rapid repolarisation","Axon guidance","Signaling by NTRKs","Signaling by Insulin receptor","G alpha (i) signalling events","Host Interactions of HIV factors","G1 Phase","Leishmania parasite growth
 and survival","Generation of second messenger molecules","Signaling by ROBO receptors","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Visual phototransduction","The role of Nef in
 HIV-1 replication and disease pathogenesis","Cyclin D associated events in G1","Anti-inflammatory response favouring Leishmania parasite infection","Activation of RAC1","Signalling to ERKs","IRS-medi
ated signalling","The phototransduction cascade","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Signalling to RAS","
PI3K Cascade",Inactivation,"recovery and regulation of the phototransduction cascade","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{FGR,MAP3K9,SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{1370261-97-4,1370261974,"PRT062607 HCl","PRT062607 (Hydrochloride)","PRT062607 Hydrochloride","1370261-97-4 (HCl)","1370261974 (HCl)","PRT062607 (P505-15, BIIB057) HCl","PRT062607 (P50515, BIIB057) H
Cl","P505-15 HCl","P50515 HCl",C19H23N9O.ClH,SCHEMBL900878,AOB87122,EX-A1591,EXA1591,2672AH,MFCD25976708,s8032,CCG-269003,CCG269003,CS-1488,CS1488,AS-75,AS75,S8032}

> <pdid>
PD013056

> <targets>
{Syk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{56948527}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
  -15.5883   -1.5317    0.0000 O   0  0
  -15.5987    1.4683    0.0000 O   0  0
   -9.0964   -0.7644    0.0000 C   0  0
   -9.0937   -2.2644    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  3  0
M  END
> <name>
CCI_2022

> <id>
31137

> <plate>
HYCPK24645

> <well>
G10

> <supplier_cmpd_name>
AG 555

> <ctcr_id>
11555

> <supplier_cmpd_id>
HY-15336

> <smiles>
c1ccc(cc1)CCCNC(=O)/C(=C/c1cc(c(cc1)O)O)/C#N

> <pd_targets>
{HIF1A,ALOX12,BLM,THPO,TP53,CYP2D6,ERBB2,KMT2A,MEN1,LMNA,RECQL,NFKB1,EGFR,HSD17B10,KDM4E,CYP2C19,RORC,ALOX15,ALD,CHRM1,POLB,CYP3A4,HSP90AA1,HSP90AB1,MAPT,ALDH1A1,HPGD,GAA,JAK2,FTL,MAPK1,NPSR1,CYP1A2,G
MNN,NR5A1,FFP,PMP22,ALPL,GRIN1,GRIN2B,GRIN2C,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Membrane receptor","Ion channel","Cytochrome P450",Kinase,Reader,Oxidore
ductase,Eraser,"Nuclear receptor","Family A G protein-coupled receptor",Hydrolase,Transferase,Phosphatase,"Ligand-gated ion channel","Cytochrome P450 family 2","Protein Kinase",Bromodomain,"Lysine dem
ethylase","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Nuclear hormone rec
eptor subfamily 5","Ionotropic glutamate receptor","Cytochrome P450 family 2D","TK protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 g
roup F","Monoamine receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 5 group A"
,"NMDA receptor","Atypical protein kinase group","Cytochrome P450 2D6","Tyrosine protein kinase EGFR family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholi
ne receptor","Cytochrome P450 3A4","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 5 group A m
ember 1","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Cytochrome P450","Catalytic receptors","Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","3.2.1.
- Glycosidases","Heat shock proteins","Kinases (EC 2.7.x.x)",Lipoxygenases,"CYP2 family: drug metabolising subset","Receptor kinases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphan
s","Acetylcholine receptors (muscarinic)","CYP3 family","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","CYP1 family","5A. Fushi tarazu F1-like rece
ptors",Atypical,"TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","Non-receptor
 tyrosine kinases (nRTKs)","ERK subfamily","FRAP subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"DNA Repair",Hemostasis,"Cell Cycle","Developmental Biology","Immune System","Signal Transduction","Gene expression (Transcription)","Neuronal Syst
em",Disease,"Vesicle-mediated transport","Metabolism of proteins","Cellular responses to stress","Metabolism of lipids","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregatio
n","Cell Cycle Checkpoints","Biological oxidations","Nervous system development",Mitotic,"Cytokine Signaling in Immune system","Signaling by GPCR","Metabolism of amino acids and derivatives","RNA Poly
merase II Transcription","Base Excision Repair","Transmission across Chemical Synapses","Diseases of metabolism","Membrane Trafficking","Innate Immune System","Infectious disease","Post-translational 
protein modification","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Che
ckpoints","Phase I - Functionalization of compounds","Axon guidance","M Phase","Signaling by Interleukins","GPCR downstream signalling","Branched-chain amino acid catabolism","Generic Transcription Pa
thway","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","Mitotic G2-G2/M phases","M
itotic G1 phase and G1/S transition","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Leishmania infection",SUMOylation,"EGR2 and SOX10-mediated initiation of Schwann cell myelinat
ion","Post-translational modification: synthesis of GPI-anchored proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","HDR through Ho
mologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Semaphorin interactions","Mitotic Metaphase an
d Anaphase","Interleukin-1 family signaling","G alpha (q) signalling events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Glycogen storage diseases","G2/M Transition","G1 Phase",
"Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","G1/S Transition","SUMO E3 ligases SUMOylate target proteins","Transcriptional Reg
ulation by TP53","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Sema4D in semaphorin signaling","Mitotic Anaphase","Inte
rleukin-1 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","PCNA-Dependent Long Patch Base Excision R
epair","Biosynthesis of maresins","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","Centrosome maturation","Cyclin D associated even
ts in G1","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","SUMOylation of intracellular re
ceptors","Regulation of TP53 Activity","Biosynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","CYP2E1 reactions","Sema4D induced cell migration a
nd growth-cone collapse","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived protectins and resolvins","Mu
scarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome",
"MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","Pr
esynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes
","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDK2}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{"AG 555","TYRPHOSTIN AG 555",133550-34-2,133550342,"Tyrphostin B46",AG-555,AG555,ag555,MLS000069704,SMR000058519,CHEMBL53898,"(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-2-propenamide","(E
)2Cyano3(3,4dihydroxyphenyl)N(3phenylpropyl)2propenamide",(E)-2-cyano-3-(3,(E)2cyano3(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enam,4dihydroxyphenyl)N(3phenylpropyl)prop2enam,T4326}

> <pdid>
PD014997

> <targets>
{EGFR,Reverse Transcriptase}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Anti-infection,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5328770}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0002   -3.0008    0.0000 C   0  0
    0.6333   -4.2341    0.0000 C   0  0
    1.3847   -2.9359    0.0000 C   0  0
   -1.3018   -3.7487    0.0000 C   0  0
   -1.3050   -5.2487    0.0000 C   0  0
   -2.6056   -5.9960    0.0000 C   0  0
   -3.9030   -5.2433    0.0000 C   0  0
   -3.8999   -3.7433    0.0000 C   0  0
   -2.5993   -2.9960    0.0000 N   0  0
   -5.2059   -5.9883    0.0000 C   0  0
   -6.5023   -5.2338    0.0000 O   0  0
   -5.2116   -7.4883    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5627    0.0004    0.0000 C   0  0
   -3.8792    2.2803    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25  4  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
31138

> <plate>
HYCPK24641

> <well>
C15

> <supplier_cmpd_name>
LG100268

> <ctcr_id>
15278

> <supplier_cmpd_id>
HY-15340

> <smiles>
Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(C)(C)CCC2(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LG268,HY-15340,LG100268,LG100268}

> <pdid>
PD008282

> <targets>
{Autophagy,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -0.0435   -3.3830    0.0000 C   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8050   -3.8675    0.0000 C   0  0
    5.2733   -3.5605    0.0000 C   0  0
    6.2733   -4.6786    0.0000 C   0  0
    7.7415   -4.3716    0.0000 F   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 C   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    0.9506   -6.4954    0.0000 C   0  0
   -0.5412   -6.3317    0.0000 C   0  0
   -1.1447   -4.9584    0.0000 O   0  0
   -1.4297   -7.5413    0.0000 O   0  0
   -2.9207   -7.3777    0.0000 Na  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 14  5  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
31139

> <plate>
HYCPK24640

> <well>
K9

> <supplier_cmpd_name>
Timapiprant (sodium)

> <ctcr_id>
15215

> <supplier_cmpd_id>
HY-15342A

> <smiles>
Cc1c(Cc2ccc3ccccc3n2)c4cc(F)ccc4n1CC(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OC000459 (sodium)",HY-15342A,"Timapiprant (sodium)","Timapiprant (sodium)"}

> <pdid>
PD157853

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
   12.7875   -1.8700    0.0000 Cl  0  0
   10.2875   -1.8700    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 N   0  0
    5.1894    7.5110    0.0000 C   0  0
    6.4884    8.2610    0.0000 C   0  0
    7.7875    7.5110    0.0000 O   0  0
    7.7875    6.0110    0.0000 C   0  0
    6.4885    5.2610    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -4.0238   -1.0365    0.0000 N   0  0
   -4.9055   -2.2500    0.0000 C   0  0
   -4.0238   -3.4636    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 N   0  0
    0.0081  -10.5003    0.0000 C   0  0
    0.0081  -12.0003    0.0000 N   0  0
   -1.2910   -9.7503    0.0000 N   0  0
   -1.2910   -8.2503    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27  5  1  0
 27 19  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 31  1  0
M  END
> <name>
CCI_2022

> <id>
31140

> <plate>
HYCPK24644

> <well>
N16

> <supplier_cmpd_name>
Copanlisib (dihydrochloride)

> <ctcr_id>
16193

> <supplier_cmpd_id>
HY-15346A

> <smiles>
Cl.Cl.COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BAY 80-6946 (dihydrochloride)",HY-15346A,"Copanlisib (dihydrochloride)","Copanlisib (dihydrochloride)"}

> <pdid>
PD012595

> <targets>
{Apoptosis,PI3K}

> <classes>
{Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    6.8167   -0.8257    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3532   -3.3675    0.0000 O   0  0
    4.8823   -2.5608    0.0000 O   0  0
    3.8794   -1.4442    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4401    0.0000 C   0  0
    4.4671   -5.8785    0.0000 N   0  0
    3.2311   -6.7270    0.0000 C   0  0
    2.0415   -5.8134    0.0000 C   0  0
    0.6554   -6.3869    0.0000 C   0  0
    0.4590   -7.8739    0.0000 C   0  0
    1.6487   -8.7875    0.0000 C   0  0
    3.0348   -8.2141    0.0000 C   0  0
    1.4524  -10.2746    0.0000 Br  0  0
    4.9463   -3.2436    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14  6  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 15  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 22 24  1  0
 16 25  1  0
M  END
> <name>
CCI_2022

> <id>
31141

> <plate>
HYCPK24643

> <well>
D22

> <supplier_cmpd_name>
BIO-acetoxime

> <ctcr_id>
6523

> <supplier_cmpd_id>
HY-15356

> <smiles>
CC(=O)ON=C1C2=CC=CC=C2N=C1C3=C(NC4=C3C=CC(=C4)Br)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SK3 INHIBITOR","GSK-3 Inhibitor X","GSK3 Inhibitor X",BIO-Acetoxime,BIOAcetoxime,667463-85-6,667463856,"indirubin deriv. 8a","(((2Z)-2-(6-bromo-2-oxo-1H-indol-3-ylidene)indol-3-yl)amino) acetate","(
((2Z)2(6bromo2oxo1Hindol3ylidene)indol3yl)amino) acetate",740841-15-0,740841150,"(2Z,3E)-3-(acetoxyimino)-6'-bromo-(2,3'-biindolinylidene)-2'-one","(2Z,3E)3(acetoxyimino)6'bromo(2,3'biindolinylidene)2
'one","GSK3 Inhibitor IX",T6787,"EMD 361551",BIO-acetoxime,361551}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{136218974}

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  1  0            999 V2000
    7.5987    0.1347    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -5.3382    2.9741    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.5517    0.8722    0.0000 N   0  0
   -6.8519   -0.5956    0.0000 S   0  0
   -5.7292   -1.5903    0.0000 O   0  0
   -5.4290   -0.1209    0.0000 O   0  0
   -8.2754   -1.0713    0.0000 C   0  0
   -8.5750   -2.5411    0.0000 C   0  0
   -9.9976   -3.0165    0.0000 C   0  0
  -11.1207   -2.0222    0.0000 C   0  0
  -10.8211   -0.5524    0.0000 C   0  0
  -11.9442    0.4419    0.0000 O   0  0
   -9.3984   -0.0770    0.0000 C   0  0
    5.0987    0.1347    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
M  CHG  2   1  -1  26   1
M  END
> <name>
CCI_2022

> <id>
31142

> <plate>
HYCPK24637

> <well>
O10

> <supplier_cmpd_name>
SB-269970 (hydrochloride)

> <ctcr_id>
7409

> <supplier_cmpd_id>
HY-15370A

> <smiles>
[Cl-].CC1CCN(CC1)CC[C@H]2CCCN2[S](=O)(=O)c3cccc(O)c3.[H+]

> <pd_targets>
{BLM,NPSR1,LEF,CYP2D6,HTR7,CYP1A2,HTR4,HTR5A,HTR1B,HTR1D,HTR2B,HTR6,HTR1A,DRD2,DRD3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2","Small molecule receptor (
family A GPCR)","Cytochrome P450 family 1","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 1A","Neuropepti
de receptor","Metallo protease M34 family","Cytochrome P450 2D6","Serotonin receptor","Cytochrome P450 1A1","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Neuropeptide S receptor","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","CYP1 family","Dopamine receptors"}

> <pathway_reactome>
{"DNA Repair",Disease,Metabolism,"Signal Transduction","DNA Double-Strand Break Repair","Infectious disease","Biological oxidations","Signaling by GPCR","Homology Directed Repair","Leishmania infectio
n","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","GPCR ligand binding","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania p
arasite growth and survival","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)",
"Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytok
ines production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Dopamine receptors","Presynaptic phase of homologous DNA pairing and stran
d exchange"}

> <broad_targets>
{HTR7}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{261901-57-9,261901579,"SB 269970 hydrochloride","SB-269970 hydrochloride","SB269970 hydrochloride","SB269970 HCl","SB-269970 (hydrochloride)","SB269970 (hydrochloride)","SB 269970A",MFCD03788020,"261
901-57-9 (HCl)","261901579 (HCl)",SR-01000076135,SR01000076135,EU-0101059,EU0101059,C18H29ClN2O3S,C18H28N2O3S.HCl,MLS002153418,"SB 269970 hcl",SCHEMBL2719,S2849}

> <pdid>
PD049223

> <targets>
{5-HT Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{11957684}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0180   -4.4679    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
   -2.5990   -4.4584    0.0000 C   0  0
   -3.8983   -3.7090    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16  8  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26  5  1  0
 26 18  1  0
 26 27  1  6
 23 28  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
31143

> <plate>
HYCPK24641

> <well>
A7

> <supplier_cmpd_name>
Forskolin

> <ctcr_id>
7204

> <supplier_cmpd_id>
HY-15371

> <smiles>
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C

> <pd_targets>
{NR1I2,ADCY1,SCN1A,SCN2A,SCN3A,SLC2A1,KMT2A,NR0B1,ABCB1,RXFP1,CFTR,PMP22,BLM,GMNN,MAPK1,NPSR1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Nuclear receptor","Voltage-gated ion channel","Electrochemical transporter",Reader,"Primary active 
transporter","Family A G protein-coupled receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Voltage-gated sodium channel","SLC superfamily of solute carriers",Bromodomain,"Nuclear h
ormone receptor subfamily 0","ATP-binding cassette","Peptide receptor (family A GPCR)","Chloride channel","Nuclear hormone receptor subfamily 1 group I","SLC02 family of hexose and sugar alcohol trans
porters","Nuclear hormone receptor subfamily 0 group B","ABCB subfamily","Relaxin-like peptide receptor (family A GPCR)","Cystic fibrosis transmembrane conductance regulator","Nuclear hormone receptor
 subfamily 1 group I member 2","Nuclear hormone receptor subfamily 0 group B member 1","Relaxin receptor","Unclassified protein",Kinase,"Protein Kinase","CMGC protein kinase group","Short peptide rece
ptor (family A GPCR)","CMGC protein kinase MAPK family","Neuropeptide receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Cyclic nucleotide turnover/signalling","SLC superfamily of solute carriers","Chromatin modifying enzymes","ATP-binding casse
tte transporter family","G protein-coupled receptors","Other ion channels","1I. Vitamin D receptor-like receptors","Adenylyl cyclases (ACs)","SLC2 family of hexose and sugar alcohol transporters","2.1
.1.43 Histone methyltransferases (HMTs)","0B. DAX-like receptors","ABCB subfamily","Relaxin family peptide receptors","Chloride channels","Class I transporters",CFTR,"Kinases (EC 2.7.x.x)","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,Autophagy,"Post-translational protein modification","Transmission across Chemical Synapses","Disorders 
of transmembrane transporters","RNA Polymerase II Transcription","Abacavir transport and metabolism","Infectious disease",Macroautophagy,SUMOylation,"Neurotransmitter receptors and postsynaptic signal
 transmission","SLC transporter disorders","Generic Transcription Pathway","Abacavir transmembrane transport","Leishmania infection","Selective autophagy","SUMO E3 ligases SUMOylate target proteins","
GABA receptor activation","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Leishmania parasite growth an
d survival",Aggrephagy,"SUMOylation of intracellular receptors","GABA B receptor activation","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory 
response favouring Leishmania parasite infection","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenylate cyclase inhibitory pathway","Developmental Biolog
y","DNA Repair","Cell Cycle","Immune System","Nervous system development","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","EGR2 and SOX10-mediated initiation of Schwann cell myelinatio
n","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Toll
 Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","MyD88 cascade initiated on plasma membrane","Homologous DNA Pairing and Stran
d Exchange","MAP kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADCY2,ADCY5,GNAS}

> <broad_moa>
{"adenylyl cyclase activator"}

> <synonyms>
{forskolin,Colforsin,66575-29-9,66575299,Coleonol,colforsina,colforsine,colforsinum,Boforsin,Coleonolk,UNII-1F7A44V6OU,UNII1F7A44V6OU,"HL 362","7beta-Acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxyl
abd-14-en-11-one","7betaAcetoxy8,13epoxy1alpha,6beta,9alphatrihydroxylabd14en11one","L 75 1362B",C22H34O7,66428-89-5,66428895,CHEMBL52606,1F7A44V6,T2939,S2449,Forskolin}

> <pdid>
PD000867

> <targets>
{cAMP}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{47936}

$$$$
CCI_2022
  SciTegic11012413012D

 45 48  0  0  1  0            999 V2000
   -1.3037   -8.2576    0.0000 C   0  0
   -0.0049   -7.5072    0.0000 C   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -1.3034   -5.2564    0.0000 O   0  0
    1.2951   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 N   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -8.8523    0.2390    0.0000 O   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.1608    2.8252    0.0000 C   0  0
   -8.7035   -2.4305    0.0000 C   0  0
   -7.9130   -3.6995    0.0000 C   0  0
   -8.6199   -5.0225    0.0000 C   0  0
  -10.1191   -5.0718    0.0000 C   0  0
  -10.9114   -3.7981    0.0000 C   0  0
  -10.2045   -2.4751    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4912   -5.2640    0.0000 C   0  0
    6.4947   -3.7640    0.0000 O   0  0
    7.7894   -6.0171    0.0000 C   0  0
    9.0915   -5.2725    0.0000 C   0  0
   10.3875   -6.0278    0.0000 C   0  0
   10.3814   -7.5278    0.0000 C   0  0
    9.0793   -8.2724    0.0000 C   0  0
    7.7833   -7.5171    0.0000 C   0  0
   11.6780   -8.2835    0.0000 C   0  0
   12.9806   -7.5396    0.0000 F   0  0
   11.6714   -9.7835    0.0000 F   0  0
   12.9736   -9.0394    0.0000 F   0  0
    2.5909   -6.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 31 45  1  0
M  END
> <name>
CCI_2022

> <id>
31144

> <plate>
HYCPK24638

> <well>
C10

> <supplier_cmpd_name>
GW6471

> <ctcr_id>
14808

> <supplier_cmpd_id>
HY-15372

> <smiles>
CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)N\C(=C/C(=O)c4ccc(cc4)C(F)(F)F)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15372,GW6471,GW6471}

> <pdid>
PD015610

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   13.0028    2.9797    0.0000 O   0  0
   14.2989    0.7275    0.0000 N   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8993    0.7252    0.0000 C   0  0
   18.1984    1.4752    0.0000 C   0  0
   18.1984    2.9752    0.0000 C   0  0
   19.4974    3.7252    0.0000 O   0  0
   16.8994    3.7252    0.0000 C   0  0
   15.6003    2.9753    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  3 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29  2  1  0
M  END
> <name>
CCI_2022

> <id>
31145

> <plate>
HYCPK24641

> <well>
A9

> <supplier_cmpd_name>
Fenretinide

> <ctcr_id>
7641

> <supplier_cmpd_id>
HY-15373

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1

> <pd_targets>
{KDM4E,MAPT,KMT2A,MEN1,LEF,THPO,HSD17B10,RBP4,PMP22,MAPK1,BLM,LMNA,ALDH1A1,FFP,TP53,GMNN,FTL,HTT,RORC,CYP3A4,NFKB1,NS1,HPGD,ALOX15,HIF1A,IDO2,MTOR,IDO1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Unclassified protein","Secreted protein","Other nuclear protein","Transcription factor",Eraser,Reader,Protease,Oxidoreductase,Kinase,Transfera
se,"Nuclear receptor","Cytochrome P450","Lysine demethylase",Bromodomain,"Metallo protease","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cysteine protease","Jumo
nji domain-containing","Metallo protease MAE clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cysteine protease CA clan","Atypical protein 
kinase group","Metallo protease M34 family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","Atypical pro
tein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Fatty acid-binding proteins","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","1.13.
11.- Dioxygenases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","Prostaglandin synthases",Lipoxygenases,Atypical,"
Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,Hemostasis,Metabolism,"Signal Transduction","Developmental Biology","Immune System","DNA Repair","Cell Cycle","Vesicle-mediated transport","Gene expression (Transcription)",
"Cellular responses to external stimuli","Transmission across Chemical Synapses","Infectious disease","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Sig
naling by GPCR","Nervous system development","Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Biological oxidations","Cell Cycle Checkpoints","Membrane Trafficking","RNA Polymerase II 
Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Cellular responses to stress","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bact
erial toxins","Platelet Aggregation (Plug Formation)","Branched-chain amino acid catabolism","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Re
ceptor Cascades","Homology Directed Repair","M Phase","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","trans-Golgi Network Vesicle Buddi
ng","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Cellular response to hypoxia","Tryptophan catabolism","Activation of NMDA r
eceptors and postsynaptic events","Uptake and function of anthrax toxins","G alpha (i) signalling events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single St
rand Annealing (SSA)","Mitotic Metaphase and Anaphase","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Golgi Associated Vesicle Biogenesis","Transcriptional Regulatio
n by MECP2","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypo
xia-inducible Factor Alpha","Transcriptional Regulation by TP53","Post NMDA receptor activation events","Visual phototransduction","MyD88 cascade initiated on plasma membrane","HDR through Homologous 
Recombination (HRR)","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Respons
e and Cell Migration","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Activation of AMPK downstre
am of NMDARs","The canonical retinoid cycle in rods (twilight vision)","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Stabilization of p53","B
iosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","MAPK targets/ 
Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase 
COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RARA}

> <broad_moa>
{"apoptosis stimulant","retinoid receptor agonist"}

> <synonyms>
{FENRETINIDE,65646-68-6,65646686,N-(4-Hydroxyphenyl)retinamide,N(4Hydroxyphenyl)retinamide,4-HPR,4HPR,4-hydroxyphenylretinamide,4hydroxyphenylretinamide,"4-Hydroxyphenyl retinamide","4Hydroxyphenyl re
tinamide","Retinoic acid p-hydroxyanilide","Retinoic acid phydroxyanilide",all-trans-4'-Hydroxyretinanilide,alltrans4'Hydroxyretinanilide,Fenretinida,Fenretinidum,McN-R-1967,McNR1967,4-hydroxy(phenyl)
retinamide,4hydroxy(phenyl)retinamide,T1872,nan,Fenretinide}

> <pdid>
PD002707

> <targets>
{RAR (pan) Agonist,Autophagy,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5288209}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   12.9956   -4.4926    0.0000 C   0  0
   11.6977   -5.2444    0.0000 C   0  0
   10.3964   -4.4967    0.0000 O   0  0
    9.0977   -5.2490    0.0000 C   0  0
    9.1003   -6.7490    0.0000 O   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 N   0  0
    7.7964   -3.0012    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2817   -2.2191    0.0000 C   0  0
   -3.9144   -2.2193    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 17  1  0
 24 25  2  0
 25 14  1  0
M  END
> <name>
CCI_2022

> <id>
31146

> <plate>
HYCPK24641

> <well>
O9

> <supplier_cmpd_name>
Tazarotene

> <ctcr_id>
3067

> <supplier_cmpd_id>
HY-15388

> <smiles>
CCOC(=O)c1ccc(nc1)C#Cc2ccc3SCCC(C)(C)c3c2

> <pd_targets>
{CYP3A4,RARB,KMT2A,RARG,RARA,RXRB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Cytochrome P450","Nuclear receptor",Reader,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone recepto
r subfamily 2","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone receptor subfamily 2 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 gro
up B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","CYP3 family","1B. Retinoic acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","2B. Retinoid X 
receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","Biosynthesis of specialized p
roresolving mediators (SPMs)","Generic Transcription Pathway",SUMOylation,"Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX1","SUMO E3 lig
ases SUMOylate target proteins","Biosynthesis of maresins","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","SUMOylation of intracellular receptors","Biosynthesi
s of maresin-like SPMs"}

> <broad_targets>
{RARA,RARB,RARG,RXRB}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{tazarotene,118292-40-3,118292403,Tazorac,Zorac,"Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate","Ethyl 6((4,4dimethylthiochroman6yl)ethynyl)nicotinate",Avage,AGN-190168,AGN190168,Fabior,"A
GN 190168","Tazarotene (Avage)",UNII-81BDR9Y8PS,UNII81BDR9Y8PS,C21H21NO2S,81BDR9Y8PS,CHEMBL1657,CHEBI:32184,NCGC00167525-01,NCGC0016752501,"ethyl 6-((4","ethyl 6((4",4-,4,T6696,S1569,Tazarotene}

> <pdid>
PD009714

> <targets>
{Others,Autophagy,RAR/RXR}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5381}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -2.5925   -5.9995    0.0000 C   0  0
   -2.5873   -7.4995    0.0000 C   0  0
   -3.8837   -8.2540    0.0000 N   0  0
   -5.1853   -7.5085    0.0000 C   0  0
   -6.4818   -8.2630    0.0000 C   0  0
   -7.7834   -7.5175    0.0000 C   0  0
   -9.0790   -8.2751    0.0000 O   0  0
   -9.0717   -9.7759    0.0000 C   0  0
  -10.3673  -10.5335    0.0000 C   0  0
  -10.3595  -12.0334    0.0000 N   0  0
  -11.0085   -9.3044    0.0000 C   0  0
  -11.7516  -10.6075    0.0000 C   0  0
   -7.7886   -6.0175    0.0000 C   0  0
   -9.0894   -5.2689    0.0000 O   0  0
   -9.0925   -3.7689    0.0000 C   0  0
   -6.4922   -5.2630    0.0000 C   0  0
   -5.1905   -6.0085    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 22  1  0
 19 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 13  1  0
 30 17  1  0
 11 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
 33  9  1  0
M  END
> <name>
CCI_2022

> <id>
31147

> <plate>
HYCPK24639

> <well>
I14

> <supplier_cmpd_name>
Lucitanib

> <ctcr_id>
15028

> <supplier_cmpd_id>
HY-15391

> <smiles>
CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{E-3810,HY-15391,Lucitanib,Lucitanib}

> <pdid>
PD012591

> <targets>
{FGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.9482   -5.1782    0.0000 C   0  0
    2.4633   -3.7694    0.0000 O   0  0
    1.5009   -2.6177    0.0000 C   0  0
    2.0139   -1.2082    0.0000 C   0  0
    1.0497   -0.0591    0.0000 C   0  0
    1.5602    1.3523    0.0000 O   0  0
    0.5943    2.5000    0.0000 C   0  0
   -0.4275   -0.3196    0.0000 N   0  0
   -0.9405   -1.7291    0.0000 C   0  0
   -2.4180   -1.9928    0.0000 O   0  0
   -2.9293   -3.4038    0.0000 C   0  0  2  0  0  0
   -1.9602   -4.5499    0.0000 C   0  0
   -0.4838   -4.2847    0.0000 O   0  0
   -2.4683   -5.9612    0.0000 O   0  0
   -4.4068   -3.6675    0.0000 C   0  0
   -5.3734   -2.5195    0.0000 O   0  0
   -6.8504   -2.7816    0.0000 C   0  0
   -4.9181   -5.0785    0.0000 C   0  0
   -6.3949   -5.3411    0.0000 C   0  0
   -6.9059   -6.7514    0.0000 C   0  0
   -5.9401   -7.8991    0.0000 C   0  0
   -4.4633   -7.6365    0.0000 C   0  0
   -3.9522   -6.2262    0.0000 C   0  0
   -3.8962   -2.2563    0.0000 C   0  0
   -5.1966   -1.5087    0.0000 C   0  0
   -5.1995   -0.0087    0.0000 C   0  0
   -3.9019    0.7437    0.0000 C   0  0
   -2.6014   -0.0038    0.0000 C   0  0
   -2.5986   -1.5038    0.0000 C   0  0
    0.0237   -2.8782    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  9 30  2  0
 30  3  1  0
M  END
> <name>
CCI_2022

> <id>
31148

> <plate>
HYCPK24640

> <well>
G9

> <supplier_cmpd_name>
Darusentan

> <ctcr_id>
15177

> <supplier_cmpd_id>
HY-15404

> <smiles>
COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c3ccccc3)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lu-135252,HY-15404,Darusentan,Darusentan}

> <pdid>
PD008692

> <targets>
{Endothelin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  1  0            999 V2000
   -1.3048   -9.7580    0.0000 C   0  0
   -1.3044   -8.2580    0.0000 C   0  0
   -0.0049   -7.5072    0.0000 O   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -1.3034   -5.2564    0.0000 O   0  0
    1.2951   -5.2556    0.0000 C   0  0  2  0  0  0
    2.1612   -5.7556    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.0243   -5.7563    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7648    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
CCI_2022

> <id>
31149

> <plate>
HYCPK24633

> <well>
H22

> <supplier_cmpd_name>
Sacubitril

> <ctcr_id>
11297

> <supplier_cmpd_id>
HY-15407

> <smiles>
CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(O)=O

> <pd_targets>
{MME}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M13 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M13: Neprilysin"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Neutrophil degranulation"}

> <broad_targets>
{MME}

> <broad_moa>
{"neprilysin inhibitor"}

> <synonyms>
{HU37,Sacubitril,149709-62-6,149709626,AHU-377,AHU377,UNII-17ERJ0MKGI,UNII17ERJ0MKGI,"AHU 377",17ERJ0MKGI,MFCD00920862,AHU-377(Sacubitril),AHU377(Sacubitril),"Sacubitril (USAN:INN)",Neparvis,"Sacubitr
il (JAN/USAN/INN)",AMBZ0404,GTPL7857,SCHEMBL2707112,CHEMBL3137301,AOB2046,DTXSID20164370,CHEBI:13,T4574}

> <pdid>
PD009270

> <targets>
{Neprilysin}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9811834}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    8.2019   -6.6465    0.0000 F   0  0
    8.7075   -5.2343    0.0000 C   0  0
   10.1833   -4.9657    0.0000 C   0  0
   10.6886   -3.5534    0.0000 C   0  0
    9.7181   -2.4097    0.0000 C   0  0
    8.2423   -2.6783    0.0000 C   0  0
    7.7410   -4.0938    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0
   -4.5078    3.0443    0.0000 O   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -1.5273    4.6502    0.0000 C   0  0
   -0.1007    5.1138    0.0000 C   0  0
    1.0140    4.1101    0.0000 N   0  0
    0.7022    2.6429    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 13  1  1
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 18  1  0
 29 24  1  0
 11 30  2  0
 30  8  1  0
M  END
> <name>
CCI_2022

> <id>
31150

> <plate>
HYCPK24637

> <well>
N12

> <supplier_cmpd_name>
MK-0557

> <ctcr_id>
14753

> <supplier_cmpd_id>
HY-15411

> <smiles>
Fc1ccccc1n2ccc(NC(=O)[C@@H]3CC[C@@]4(CC3)OC(=O)c5ccncc45)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15411,MK-0557,MK-0557}

> <pdid>
PD057517

> <targets>
{Neuropeptide Y Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.0987    2.2518    0.0000 Br  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 S   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1938    3.0126    0.0000 N   0  0
   -5.2015    1.5126    0.0000 C   0  0
   -6.5043    0.7691    0.0000 C   0  0
   -7.7996    1.5257    0.0000 N   0  0
   -7.7920    3.0257    0.0000 C   0  0
   -6.4892    3.7691    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 22  3  1  0
M  END
> <name>
CCI_2022

> <id>
31151

> <plate>
HYCPK24637

> <well>
B21

> <supplier_cmpd_name>
Vortioxetine

> <ctcr_id>
883

> <supplier_cmpd_id>
HY-15414

> <smiles>
Br.Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1

> <pd_targets>
{HTR6,ADRB1,SLC6A4,HTR1D,HTR1B,HTR1A,HTR7,HTR2A,HTR3A,ADRB2,HTR5A,HTR2C,SLC6A3,HRH1,CYP2C9,CYP3A4,CYP2D6,HRH2,SLC6A2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel","Cytochrome P450","Small molecule receptor (family 
A GPCR)","SLC superfamily of solute carriers","5HT3 receptor","Cytochrome P450 family 2","Cytochrome P450 family 3","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 fa
mily 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Serotonin receptor","Adrenergic receptor","Histamine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Cytochrome P450","5-Hydroxytryptamine receptors",Adrenoce
ptors,"SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Histamine receptors","CYP2 family: drug metabolising subset","CYP3 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Metabolism,"Infectious disease","Transmission across Chemical Synapses","Signaling by GPCR","Disorders of transmembrane transporters","Biological oxida
tions","Metabolism of lipids","Leishmania infection","Neurotransmitter clearance","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","P
hase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Defective SLC6A2 causes
 orthostatic intolerance (OI)","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of maresins","ADORA2B mediated anti-infla
mmatory cytokines production","Serotonin receptors","Histamine receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HTR1A,HTR1B,HTR2A,HTR2C,HTR3A,HTR5A,HTR6,HTR7,SLC6A4}

> <broad_moa>
{"serotonin receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{"Vortioxetine hydrobromide",960203-27-4,960203274,"Vortioxetine HBr","Vortioxetine (Lu AA21004) HBr","Vortioxetine (hydrobromide)",UNII-TKS641KOAY,UNIITKS641KOAY,Brintellix,Trintellix,TKS641KOAY,"Lu 
AA21004 (HBr)","960203-27-4 (HBr)","960203274 (HBr)",CHEBI:76015,B,T2395L,T2395,S8021,Vortioxetine}

> <pdid>
PD012584

> <targets>
{5-HT Receptor,Serotonin Transporter}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{56843850}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
   10.2969   -1.8764    0.0000 Cl  0  0
    7.7962   -1.5128    0.0000 C   0  0
    6.4994   -0.7589    0.0000 C   0  0
    6.5044    0.7411    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
31152

> <plate>
HYCPK24637

> <well>
G10

> <supplier_cmpd_name>
RS-127445 (hydrochloride)

> <ctcr_id>
16038

> <supplier_cmpd_id>
HY-15419

> <smiles>
Cl.CC(C)c1cc(nc(N)n1)c2ccc(F)c3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15419,"RS-127445 (hydrochloride)","RS-127445 (hydrochloride)"}

> <pdid>
PD010880

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 N   0  0
   -6.5925   -4.6865    0.0000 C   0  0
   -7.0558   -6.1132    0.0000 C   0  0
   -6.0519   -7.2277    0.0000 O   0  0
   -4.5847   -6.9156    0.0000 C   0  0
   -4.1214   -5.4890    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20  6  1  0
 20 21  2  0
 21  3  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
CCI_2022

> <id>
31153

> <plate>
HYCPK24637

> <well>
E20

> <supplier_cmpd_name>
BML-190

> <ctcr_id>
3745

> <supplier_cmpd_id>
HY-15420

> <smiles>
COc1ccc2n(c(C)c(CC(=O)N3CCOCC3)c2c1)C(=O)c4ccc(Cl)cc4

> <pd_targets>
{FTL,CYP2C19,CYP2C9,PMP22,CNR2,CYP3A4,TSHR,KMT2A,MEN1,BLM,CYP1A2,NFKB1,GMNN,PKM,RORC,CHRM1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Epigenetic regulator","Other cytosolic protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Protease,Reader,"Nucl
ear receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"Cytochrome P450 family
 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Cysteine protease CA clan","Cyt
ochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 2C9","Cannabinoid receptor","Cytochrome P450 3A4","Cysteine protease
 C1A family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Cannabinoid receptors","CYP3 family"
,"Glycoprotein hormone receptors","CYP1 family","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Vesicle-mediated transport",Metabolism,"Developmental Biology","Signal Transduction",Disease,"DNA Repair","Immune System","Cell Cycle","Gene expression (Transcription)","Membrane Trafficking","Biolo
gical oxidations","Nervous system development","Signaling by GPCR","Metabolism of lipids","Infectious disease","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system",Mitotic,"Metabolis
m of carbohydrates","RNA Polymerase II Transcription","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination",
"GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Homology Directed Repair","Signaling by Interleukins","Mitotic G1 phase and G1/S transi
tion","Glucose metabolism","Generic Transcription Pathway","GPCR ligand binding","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","B
iosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","G1/S Transiti
on",Glycolysis,"Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection",
"HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Activation of the pre-replicative complex","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors"
,"CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CNR2}

> <broad_moa>
{"cannabinoid receptor inverse agonist"}

> <synonyms>
{ML19,BML-190,BML190,2854-32-2,2854322,"Indomethacin morpholinylamide","BML 190",CHEMBL72631,SR-01000075946,SR01000075946,Bio2_000763,Bio2000763,Bio2-000763,"Bio2 000763",Tocris-1383,Tocris1383,Lopac-
I-151,LopacI151,"Indomethacin morpholinamide",CBiol_001726,CBiol001726,CBiol-001726,"CBiol 001726",Lopac0_000685,Lopac0000685,Lopac0-000685,"Lopac0 000685",BSPBio_001563,BSPBio001563,BSPBio-001563,"BS
PBio 001563",KBioGR_000283,KBioGR000283,KBioGR-000283,"KBioGR 000283",KBioSS_000283,KBioSS000283,KBioSS-000283,"KBioSS 000283","3-AMINO BENZONITRILE?","3AMINO BENZONITRILE?",B,T6417,S2854}

> <pdid>
PD010548

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{2415}

$$$$
CCI_2022
  SciTegic11012413012D

 46 48  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6076    5.9975    0.0000 C   0  0
   -2.6107    7.4975    0.0000 C   0  0
   -1.3132    8.2502    0.0000 C   0  0
   -0.0126    7.5029    0.0000 C   0  0
   -0.0095    6.0029    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7927   -6.0049    0.0000 C   0  0
   -9.0914   -5.2527    0.0000 N   0  0
   -9.2242   -3.7713    0.0000 C   0  0
  -10.6903   -3.4544    0.0000 C   0  0
  -11.4448   -4.7508    0.0000 C   0  0
  -10.4449   -5.8690    0.0000 C   0  0  2  0  0  0
  -10.7533   -7.3351    0.0000 C   0  0
  -12.1786   -7.8027    0.0000 O   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3987    0.9648    0.0000 O   0  0
    6.3987   -0.5352    0.0000 C   0  0
    5.0994   -1.2848    0.0000 O   0  0
    7.6987   -1.2852    0.0000 C   0  0
    8.9987   -0.5352    0.0000 C   0  0
   10.2973   -1.2860    0.0000 O   0  0
    9.0001    0.9656    0.0000 C   0  0
   10.3001    1.7156    0.0000 C   0  0
   10.3015    3.2156    0.0000 O   0  0
   11.5987    0.9648    0.0000 O   0  0
    8.9999   -2.0652    0.0000 C   0  0
   10.2991   -2.8149    0.0000 O   0  0
    7.7012   -2.8158    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  1
 29 30  1  0
 22 31  1  0
 31 32  2  0
 32 19  1  0
 16 33  2  0
 33  2  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 38 44  1  0
 44 45  2  0
 44 46  1  0
M  END
> <name>
CCI_2022

> <id>
31154

> <plate>
HYCPK24637

> <well>
D12

> <supplier_cmpd_name>
PF-543 (Citrate)

> <ctcr_id>
14652

> <supplier_cmpd_id>
HY-15425A

> <smiles>
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sphingosine Kinase 1 Inhibitor II (Citrate)",HY-15425A,"PF-543 (Citrate)","PF-543 (Citrate)"}

> <pdid>

> <targets>
{Apoptosis,Autophagy,LPL Receptor,SphK}

> <classes>
{Apoptosis,Autophagy,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    8.5342  -12.2117    0.0000 C   0  0
    9.2886  -13.5082    0.0000 N   0  0
   10.7886  -13.5031    0.0000 C   0  0
   11.5430  -14.7996    0.0000 C   0  0
   10.7975  -16.1012    0.0000 N   0  0
   11.5519  -17.3977    0.0000 C   0  0
    9.2975  -16.1063    0.0000 C   0  0
    8.5520  -17.4079    0.0000 O   0  0
    8.5429  -14.8098    0.0000 C   0  0
    7.0422  -14.8126    0.0000 C   0  0
    6.2946  -16.1130    0.0000 C   0  0
    4.7946  -16.1157    0.0000 C   0  0
    4.0421  -14.8181    0.0000 C   0  0
    2.5413  -14.8178    0.0000 N   0  0
    1.7903  -13.5183    0.0000 C   0  0
    2.5424  -12.2205    0.0000 N   0  0
    1.7946  -10.9201    0.0000 C   0  0
    0.2946  -10.9178    0.0000 C   0  0
   -0.4576  -12.2156    0.0000 N   0  0
   -1.9576  -12.2132    0.0000 C   0  0
    0.2903  -13.5159    0.0000 C   0  0
   -0.4618  -14.8137    0.0000 O   0  0
    2.5450   -9.6205    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0452   -7.0225    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.7951   -8.3214    0.0000 C   0  0
    0.2951   -8.3214    0.0000 C   0  0
    4.7898  -13.5176    0.0000 C   0  0
    6.2898  -13.5149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 15  1  0
 21 22  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  2  0
 38 39  1  0
 39 31  1  0
 27 40  2  0
 40 23  1  0
 40 41  1  0
 13 42  1  0
 42 43  2  0
 43 10  1  0
M  END
> <name>
CCI_2022

> <id>
31155

> <plate>
HYCPK24639

> <well>
O4

> <supplier_cmpd_name>
GDC-0834

> <ctcr_id>
3345

> <supplier_cmpd_id>
HY-15427

> <smiles>
CN1CCN(C)C(=O)C1c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5cc6CCCCc6s5)c4C)cc2

> <pd_targets>
{BTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Tec family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Tec family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{BTK}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{"GDC-0834 Racemate","GDC0834 Racemate","GDC-0834 (Racemate)","GDC0834 (Racemate)",1133432-46-8,1133432468,CHEMBL4162057,GDC-0837,GDC0837,1133432-49-1,1133432491,1133432-50-4,1133432504,SCHEMBL1204020
,BCP08433,BCP28372,BDBM50369719,HY-15427A,HY15427A,CS-3124,CS3124,"GDC 0834 Racemate;GDC0834 Racemate",NCGC00390563-01,NCGC0039056301,S7022,GDC-0834}

> <pdid>
PD049071

> <targets>
{BTK,Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25235170}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    8.6780    3.7387    0.0000 C   0  0
    9.7770    2.8230    0.0000 C   0  0
    9.6693    1.5189    0.0000 N   0  0
    8.4270    0.4366    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0  1  0  0  0
    8.5619    2.2713    0.0000 C   0  0
   10.2629    1.6031    0.0000 C   0  0
   11.0534    0.7359    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   13.5534    0.3690    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  5  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
31156

> <plate>
HYCPK24640

> <well>
F18

> <supplier_cmpd_name>
Encenicline hydrochloride

> <ctcr_id>
12007

> <supplier_cmpd_id>
HY-15430A

> <smiles>
C1CN2C[C@@H](C1CC2)NC(=O)c1sc2c(c1)cccc2Cl.Cl

> <pd_targets>
{CHRNA7,HTR3A}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","5HT3 receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"VP6124 HYDROCHLORID","Encenicline hydrochloride","EVP-6124 hydrochloride","EVP6124 hydrochloride","Encenicline HCl salt",550999-74-1,550999741,UNII-VYV1YE9W06,UNIIVYV1YE9W06,VYV1YE9W06,"Encenicline 
hydrochloride (USAN)","550999-74-1 (HCl)","550999741 (HCl)","EVP-6124 (hydrochloride)","EVP6124 (hydrochloride)",SCHEMBL744202,CHEMBL3137323,DTXSI,T2285}

> <pdid>
PD047620

> <targets>
{¦Á7 nAChR,nAChR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46208542}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.4760   -2.2250    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1557   -4.4845    0.0000 C   0  0
    6.4537   -5.2364    0.0000 O   0  0
    3.8551   -5.2334    0.0000 N   0  0
    3.8524   -6.7342    0.0000 C   0  0
    5.1526   -7.4839    0.0000 C   0  0
    6.4524   -6.7335    0.0000 C   0  0
    7.7519   -7.4828    0.0000 O   0  0
    2.5518   -7.4831    0.0000 C   0  0
    2.5469   -8.9831    0.0000 C   0  0
    1.2455   -9.7290    0.0000 C   0  0
   -0.0512   -8.9748    0.0000 C   0  0
   -1.3526   -9.7207    0.0000 Cl  0  0
   -0.0464   -7.4748    0.0000 C   0  0
    1.2551   -6.7290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  1  0
 16 12  2  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
CCI_2022

> <id>
31157

> <plate>
HYCPK24643

> <well>
J4

> <supplier_cmpd_name>
Capivasertib

> <ctcr_id>
6712

> <supplier_cmpd_id>
HY-15431

> <smiles>
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCO)c4ccc(Cl)cc4

> <pd_targets>
{ROCK2,AKT1,AKT3,AKT2,ROCK1,CCR5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase DMPK family","AGC protein kinase AKT family","AGC protein kinase ROCK subfamily","Membrane receptor","Family A G protein-
coupled receptor","Peptide receptor (family A GPCR)","Chemokine receptor","CC chemokine receptor"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","DMPK family","Akt (Protein kinase B","PKB) family","Rho kinase",Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Signal Transduction","Nervous system development","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Axon guidance"
,"Generic Transcription Pathway","Signaling by Insulin receptor","Semaphorin interactions","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","Sema4D in semaphorin signaling","
Regulation of TP53 Activity","IRS-mediated signalling","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulation of TP53 Degra
dation","PKB-mediated events","PDE3B signalling",Disease,"Infectious disease","HIV Infection","HIV Life Cycle","Early Phase of HIV Life Cycle","Binding and entry of HIV virion"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{"AZD5363 RACEMATE",SCHEMBL390244,CHEMBL2325738,BDBM256834,HMS3653N19,HMS3673C21,BCP04083,EX-A1624,EXA1624,AKOS026750264,NCGC00389738-01,NCGC0038973801,AK316078,"US9492453, 13",T1920,S8019,Capivaserti
b,AZD5363}

> <pdid>
PD010264

> <targets>
{Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{42602260}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6041    0.0000 N   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
   10.3545   -6.7227    0.0000 C   0  0
   11.8233   -6.4180    0.0000 N   0  0
   12.8215   -7.5376    0.0000 C   0  0
   12.3511   -8.9619    0.0000 C   0  0
   10.8823   -9.2667    0.0000 C   0  0
    9.8841   -8.1471    0.0000 N   0  0
   13.3476  -10.0842    0.0000 C   0  0
   14.8168   -9.7820    0.0000 O   0  0
   12.8748  -11.5086    0.0000 N   0  0
   13.8708  -12.6303    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31158

> <plate>
HYCPK24642

> <well>
E11

> <supplier_cmpd_name>
Quisinostat

> <ctcr_id>
3828

> <supplier_cmpd_id>
HY-15433

> <smiles>
Cn1cc(CNCC2CCN(CC2)c3ncc(cn3)C(=O)NO)c4ccccc14

> <pd_targets>
{HDAC1,HDAC5,HDAC6,HDAC8,HDAC9,HDAC7,HDAC10,HDAC11,HDAC3,HDAC4,HDAC2,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IIb","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Trans
cription",Mitotic,"Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST D
omain Mutants in Cancer","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Constitutive Signalin
g by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Mitotic Anaphase","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates chondrocyte maturation","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,MDM2}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{NJ2648158,QUISINOSTAT,875320-29-9,875320299,JNJ-26481585,JNJ26481585,UNII-9BJ85K1J8S,UNII9BJ85K1J8S,"JNJ 26481585",9BJ85K1J8S,"Quisinostat (JNJ-26481585)","Quisinostat (JNJ26481585)","JNJ 26481585 di
hydrochloride","Quisinostat (USAN:INN)",GOK,"Quisinostat (USAN/INN)",MLS006011096,GTPL7503,SCHEMBL2360460,T6055,S1096,Quisinostat}

> <pdid>
PD011142

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11538455}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -3.7793  -11.3955    0.0000 O   0  0
   -4.2401   -9.9681    0.0000 C   0  0
   -5.7077   -9.6537    0.0000 C   0  0
   -6.7155  -10.7648    0.0000 C   0  0
   -8.1816  -10.4476    0.0000 C   0  0
   -8.6399   -9.0193    0.0000 C   0  0
   -7.6322   -7.9083    0.0000 C   0  0
   -6.1661   -8.2254    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 N   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 N   0  0
    4.2010    3.2957    0.0000 C   0  0
    4.8089    4.6670    0.0000 C   0  0
    2.7342    2.9815    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 19  1  0
 29 22  1  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
31159

> <plate>
HYCPK24636

> <well>
B11

> <supplier_cmpd_name>
Temsavir

> <ctcr_id>
12547

> <supplier_cmpd_id>
HY-15440

> <smiles>
O=C(c1ccccc1)N2CCN(CC2)C(=O)C(=O)c3cnc4c(ncc(OC)c34)n5cnc(C)n5

> <pd_targets>
{ENV}

> <pathway_gtopdb>
{"Surface antigen"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV attachment inhibitor"}

> <synonyms>
{Temsavir,BMS-626529,BMS626529,701213-36-7,701213367,"BMS 626529",UNII-4B6J53W8N3,UNII4B6J53W8N3,"Temsavir (BMS-626529)","Temsavir (BMS626529)",4B6J53W8N3,"Temsavir (USAN:INN)","Temsavir (USAN)",Temsa
virBMS-626529,TemsavirBMS626529,SCHEMBL760768,CHEMBL3301620,DTXSID20462146,C24H23N7O4,BCP09613,EX-A2034,EXA2034,3501AH,B,T4665}

> <pdid>
PD017092

> <targets>
{HIV}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{11317439}

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 O   0  0
   -6.3509   -2.2515    0.0000 P   0  0
   -6.8167   -0.8257    0.0000 O   0  0
   -7.8186   -1.9417    0.0000 O   0  0
   -7.3532   -3.3675    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    2.1567   -3.7722    0.0000 O   0  0
    0.2235   -5.5086    0.0000 C   0  0
   -1.2442   -5.8182    0.0000 O   0  0
    1.2256   -6.6258    0.0000 N   0  0
    0.7624   -8.0525    0.0000 C   0  0
    1.7663   -9.1671    0.0000 C   0  0
    3.2335   -8.8550    0.0000 N   0  0
    3.6967   -7.4283    0.0000 C   0  0
    2.6929   -6.3137    0.0000 C   0  0
    4.2402   -9.9681    0.0000 C   0  0
    3.7794  -11.3955    0.0000 O   0  0
    5.7077   -9.6537    0.0000 C   0  0
    6.7155  -10.7647    0.0000 C   0  0
    8.1816  -10.4475    0.0000 C   0  0
    8.6400   -9.0193    0.0000 C   0  0
    7.6322   -7.9082    0.0000 C   0  0
    6.1662   -8.2254    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 22 41  1  0
 41  3  1  0
 41 13  2  0
M  END
> <name>
CCI_2022

> <id>
31160

> <plate>
HYCPK24636

> <well>
D5

> <supplier_cmpd_name>
Fostemsavir

> <ctcr_id>
12554

> <supplier_cmpd_id>
HY-15440A

> <smiles>
COc1cnc(-n2cnc(C)n2)c2n(COP(O)(O)=O)cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12

> <pd_targets>
{ENV}

> <pathway_gtopdb>
{"Surface antigen"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","HIV Infection","HIV Life Cycle","Late Phase of HIV Life Cycle","Assembly Of The HIV Virion","Synthesis and processing of ENV and VPU"}

> <broad_targets>
{}

> <broad_moa>
{antiviral}

> <synonyms>
{"fostemsavir & PGT128","fostemsavir & 3BNC117","fostemsavir & 35O22",Fostemsavir,864953-29-7,864953297,BMS-663068,BMS663068,"BMS-663068 free acid","BMS663068 free acid","BMS 663068",Fostemsavir(BMS-6
63068),Fostemsavir(BMS663068),UNII-97IQ273H4L,UNII97IQ273H4L,"Fostemsavir (USAN)",97IQ273H4L,"864953-29-7(free base)","864953297(free base)",BMS663,T3523}

> <pdid>
PD058977

> <targets>
{HIV-1,HIV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{11319217}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    7.4134   -6.1642    0.0000 C   0  0
    6.8033   -4.7939    0.0000 C   0  0
    5.3361   -4.4820    0.0000 N   0  0
    5.1983   -3.0012    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.5496   -2.3801    0.0000 C   0  0
    6.8527   -0.9111    0.0000 C   0  0
    7.5533   -3.4949    0.0000 N   0  0
    9.0458   -3.3380    0.0000 C   0  0
    9.7542   -2.0214    0.0000 C   0  0
   11.2535   -1.9773    0.0000 C   0  0
   12.0414   -3.2537    0.0000 C   0  0
   13.5408   -3.2096    0.0000 F   0  0
   11.3299   -4.5743    0.0000 C   0  0
    9.8306   -4.6184    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  END
> <name>
CCI_2022

> <id>
31161

> <plate>
HYCPK24637

> <well>
A14

> <supplier_cmpd_name>
Basimglurant

> <ctcr_id>
14625

> <supplier_cmpd_id>
HY-15446

> <smiles>
Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1c3ccc(F)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RG7090,"CTEP Derivative",HY-15446,Basimglurant,Basimglurant}

> <pdid>
PD046943

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
M  END
> <name>
CCI_2022

> <id>
31162

> <plate>
HYCPK24635

> <well>
D3

> <supplier_cmpd_name>
Kaempferide

> <ctcr_id>
11497

> <supplier_cmpd_id>
HY-15449

> <smiles>
COc1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O

> <pd_targets>
{ABCB1A,CYP1B1,ABCB1,CYP1A1,CYP1A2,MAPK14,MAPK10,MAOA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter","Cytochrome P450",Kinase,Oxidoreductase,"ATP-binding cassette","Cytochrome P450 family 1","Protein Kinase","ABCB subfamily","Cytochrome P450 family 1B"
,"Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 1B1","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subf
amily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","Cytochrome P450","Kinases (EC 2.7.x.x)","Catecholamine turnover","ABCB subfamily","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Biological oxidations","Abacavir transport and metabolism","Innate Immune System","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Toll-like 
Receptor Cascades","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Amine Oxidase reactions","Endogenous sterols",Xenobiotics,"MyD88 cascade initiated on plasma me
mbrane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kaempferide,491-54-3,491543,Kaempferid,4'-Methylkaempferol,4'Methylkaempferol,4'-O-Methylkaempferol,4'OMethylkaempferol,"Kaempferol 4'-methyl ether","Kaempferol 4'methyl ether",Campheride,"3,5,7-Trih
ydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one","3,5,7Trihydroxy2(4methoxyphenyl)4Hchromen4one","Kaempferol 4'-O-methyl ether","Kaempferol 4'Omethyl ether",Kaemperide,Kampheride,Kempferide,5,7-Dihy,7Dihy
,T3806,kaempferide}

> <pdid>
PD012582

> <targets>
{ER,Autophagy,Bacterial,Estrogen Receptor/ERR,Influenza Virus}

> <classes>
{Endocrinology/Hormones,Anti-infection,Autophagy,Others}

> <pubchem_cids>
{5281666}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
   -1.2969  -10.5958    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 N   0  0
    4.8823   -2.5608    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0
    6.8167   -0.8256    0.0000 O   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6041    0.0000 C   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  7  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31163

> <plate>
HYCPK24637

> <well>
C18

> <supplier_cmpd_name>
MDA 19

> <ctcr_id>
14645

> <supplier_cmpd_id>
HY-15451

> <smiles>
CCCCCCN1C(=O)\C(=N/NC(=O)c2ccccc2)\c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15451,"MDA 19","MDA 19"}

> <pdid>
PD012581

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -6.2774   -2.6524    0.0000 Cl  0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  8  1  0
 17 11  1  0
M  END
> <name>
CCI_2022

> <id>
31164

> <plate>
HYCPK24642

> <well>
E9

> <supplier_cmpd_name>
Selisistat

> <ctcr_id>
5955

> <supplier_cmpd_id>
HY-15452

> <smiles>
NC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23

> <pd_targets>
{SIRT1,SIRT2,SIRT3,HST2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III",Enzyme}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","Regulation of FOXO transcriptional activity by acetylation","Cell Cy
cle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{49843-98-3,49843983,Selisistat,"6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide","6chloro2,3,4,9tetrahydro1Hcarbazole1carboxamide",EX-527,EX527,"EX 527",SEN0014196,"SIRT1 Inhibitor III","EX 52
7 (Selisistat)","EX-527 (S-enantiomer)","EX527 (Senantiomer)",CHEMBL420311,CHEBI:90369,"Selisistat S-enantiomer","Selisistat Senantiomer",1H-Carbazole-1-ca,1HCarbazole1ca,T6111,S1541,"EX 527 (Selisist
at)"}

> <pdid>
PD003330

> <targets>
{Sirtuin}

> <classes>
{Epigenetics,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5113032}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   11.6972   -3.7835    0.0000 O   0  0
   11.6919   -5.2835    0.0000 C   0  0
   12.9886   -6.0376    0.0000 O   0  0
   10.3893   -6.0290    0.0000 C   0  0
    9.0920   -5.2745    0.0000 C   0  0
    7.7894   -6.0199    0.0000 C   0  0
    6.4920   -5.2654    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 S   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31165

> <plate>
HYCPK24645

> <well>
B3

> <supplier_cmpd_name>
Devimistat

> <ctcr_id>
721

> <supplier_cmpd_id>
HY-15453

> <smiles>
OC(=O)CCCCC(CCSCc1ccccc1)SCc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PDHA1}

> <broad_moa>
{"pyruvate dehydrogenase inhibitor"}

> <synonyms>
{PI61,CPI-613,CPI613,95809-78-2,95809782,"6,8-bis(benzylthio)octanoic acid","6,8bis(benzylthio)octanoic acid",Devimistat,"CPI 613","6,8-Bis(benzylsulfanyl)octanoic acid","6,8Bis(benzylsulfanyl)octanoi
c acid","Octanoic acid, 6,8-bis((phenylMethyl)thio)-","Octanoic acid, 6,8bis((phenylMethyl)thio)",MFCD22420826,"Octanoic acid, 6,8-bis((phenylmethyl)thio)-","Octanoic acid, 6,8bis((phenylmethyl)thio)"
,MLS006010202,SCHEMBL1062218,T6157,S2776}

> <pdid>
PD010579

> <targets>
{Dehydrogenase,Apoptosis,Mitochondrial Metabolism}

> <classes>
{Metabolism,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24770514}

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    7.9621    2.6108    0.0000 C   0  0
    6.4621    2.6077    0.0000 N   0  0
    5.7135    1.3069    0.0000 C   0  0
    6.4658    0.0092    0.0000 C   0  0
    4.2127    1.3039    0.0000 C   0  0
    3.4605    2.6016    0.0000 O   0  0
    3.4641    0.0031    0.0000 N   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 N   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.3606   -2.5278    0.0000 C   0  0
   -1.5768   -3.8068    0.0000 C   0  0
   -0.1183   -3.4566    0.0000 C   0  0  2  0  0  0
    0.0000   -1.9598    0.0000 N   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.4465   -2.4465    0.0000 O   0  0
    1.0227   -4.4277    0.0000 C   0  0
    0.7514   -5.9029    0.0000 O   0  0
    2.4369   -3.9252    0.0000 N   0  0
    3.5798   -4.8979    0.0000 C   0  0
    4.9940   -4.3954    0.0000 C   0  0
    6.1377   -5.3659    0.0000 C   0  0
    7.5501   -4.8608    0.0000 C   0  0
    7.8189   -3.3851    0.0000 C   0  0
    6.6752   -2.4145    0.0000 C   0  0
    5.2628   -2.9196    0.0000 C   0  0
    3.3084   -6.3739    0.0000 C   0  0
    4.4490   -7.3482    0.0000 C   0  0
    4.1757   -8.8231    0.0000 C   0  0
    2.7618   -9.3238    0.0000 C   0  0
    1.6211   -8.3497    0.0000 C   0  0
    1.8944   -6.8748    0.0000 C   0  0
   -0.0031    3.4641    0.0000 C   0  0
    1.2947    4.2164    0.0000 O   0  0
   -1.3039    4.2127    0.0000 C   0  0
   -1.3069    5.7135    0.0000 C   0  0
   -2.6070    6.4617    0.0000 C   0  0
   -0.0092    6.4658    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
 16 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 10 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
M  END
> <name>
CCI_2022

> <id>
31166

> <plate>
HYCPK24640

> <well>
I10

> <supplier_cmpd_name>
Xevinapant

> <ctcr_id>
7939

> <supplier_cmpd_id>
HY-15454

> <smiles>
CNC(C)C(=O)NC1CN(CCC2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)C(=O)CC(C)C

> <pd_targets>
{XIAP,BIRC2,BIRC3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme}

> <pathway_chembl>
{"Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{"Programmed Cell Death","Immune System",Apoptosis,"Innate Immune System","Intrinsic Pathway for Apoptosis","Toll-like Receptor Cascades","Apoptotic factor-mediated response","Toll Like Receptor 4 (TL
R4) Cascade","Cytochrome c-mediated apoptotic response","MyD88-independent TLR4 cascade","Formation of apoptosome","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of the apoptosome activity","IKK c
omplex recruitment mediated by RIP1"}

> <broad_targets>
{}

> <broad_moa>
{"IAP antagonist"}

> <synonyms>
{T40,AT-406,AT406,1071992-99-8,1071992998,Xevinapant,"AT 406","SM 406",CHEMBL2158051,QCR-136,QCR136,"Debio 1143",Debio-1143,Debio1143,UNII-N65WC8PXDD,UNIIN65WC8PXDD,SM-406,SM406,N65WC8PXDD,AT-406(AT40
6),AT406(AT406),"AT-406 (SM-406)","AT406 (SM406)","DeBio-1143 (AT-406)","DeBio1143 (AT406)","1071992-99-8 (free base)","1071992998 (free base)",1071992-57-8,1071992578,"AT406 (SM-406)",De,S2754,"AT406
 (SM- 406, ARRY- 334543) "}

> <pdid>
PD003570

> <targets>
{IAP}

> <classes>
{Apoptosis}

> <pubchem_cids>
{25022340}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 F   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.0569   -6.4579    0.0000 C   0  0
   -0.5569   -6.4578    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 Cl  0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.9014    3.7433    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
31167

> <plate>
HYCPK24646

> <well>
E10

> <supplier_cmpd_name>
Roflumilast

> <ctcr_id>
1613

> <supplier_cmpd_id>
HY-15455

> <smiles>
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl

> <pd_targets>
{PDE4B,PDE4A,PDE4C,PDE4D,PDEB1}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 4B","Phosphodiesterase 4A","Phosphodiesterase 4D","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Roflumilast,162401-32-3,162401323,DAXAS,Daliresp,BY217,BYK20869,UNII-0P6C6ZOP5U,UNII0P6C6ZOP5U,B9302-107,B9302107,"BY 217",BY-217,"Roflumilast (Daxas)",0P6C6ZOP5U,CHEMBL193240,CHEBI:47657,Roflumilast
-d3,Roflumilastd3,Roflumilast-d4,Roflumilastd4,BYK-20869,"B 9302-107","B 9302107",ROF,Libertek,"Roflumilast (USAN:INN)",rofl,T1024,S2131}

> <pdid>
PD009434

> <targets>
{PDE,Phosphodiesterase (PDE),RSV}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{449193}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
   11.5035   -5.2462    0.0000 C   0  0
   10.1342   -4.6338    0.0000 N   0  0
    8.8339   -5.3815    0.0000 C   0  0
    7.7422   -4.3714    0.0000 C   0  0
    8.3333   -3.0066    0.0000 C   0  0
    9.8249   -3.1660    0.0000 N   0  0
    6.2733   -4.6785    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 C   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8050   -3.8675    0.0000 N   0  0
    5.2733   -3.5605    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  1  0
 25 10  1  0
 25 26  1  0
 26  7  2  0
M  END
> <name>
CCI_2022

> <id>
31168

> <plate>
HYCPK24638

> <well>
J8

> <supplier_cmpd_name>
NVP-BVU972

> <ctcr_id>
4105

> <supplier_cmpd_id>
HY-15456

> <smiles>
Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"MET inhibitor"}

> <synonyms>
{NVP-BVU972,NVPBVU972,1185763-69-2,1185763692,"NVP-BVU 972","NVPBVU 972",NVP-BVU-972,"6-((6-(1-methylpyrazol-4-yl)imidazo(1,2-b)pyridazin-3-yl)methyl)quinoline","6((6(1methylpyrazol4yl)imidazo(1,2b)py
ridazin3yl)methyl)quinoline",CHEMBL1738731,C20H16N6,3qti,"NVP BVU972",cc-601,cc601,MLS006010964,BVU972,SCHEMBL1659100,AOB2279,BVU-972,DTXSID40657890,T2680,S2761}

> <pdid>
PD010585

> <targets>
{c-Met,c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44206063}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.8659   -1.2803    0.0000 O   0  0
   -7.3243   -0.9298    0.0000 C   0  0
   -8.4618   -1.9049    0.0000 C   0  0
   -8.1867   -3.3795    0.0000 O   0  0
   -7.4417    0.5656    0.0000 C   0  0
   -8.7205    1.3496    0.0000 O   0  0
   -6.0557    1.1393    0.0000 C   0  0
   -5.6962    2.5956    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -2.8161   -2.7592    0.0000 N   0  0
   -1.6025   -3.6408    0.0000 C   0  0
   -0.2322   -3.0307    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16  9  1  0
 16 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22  2  1  0
 22 23  2  0
 23  6  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
31169

> <plate>
HYCPK24643

> <well>
H20

> <supplier_cmpd_name>
Triciribine

> <ctcr_id>
1508

> <supplier_cmpd_id>
HY-15457

> <smiles>
CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c4ncnc1c24

> <pd_targets>
{POL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{NSC154020,MLS002702033,"API-2;NSC 154020;TCN","API2;NSC 154020;TCN","Akt/PKB Signaling Inhibitor-2","Akt/PKB Signaling Inhibitor2",NSC-154020,TCN,"Akt Inhibitor V, Triciribine","Akt inhibitor V","tri
cyclic nucleoside (TCN)",SCHEMBL61269,GTPL5920,CHEMBL1892348,CHEBI:91697,HMS3229A09,HMS3268N05,HMS3,T6065,"EMD 124012",EI-332,2151,"NSC 154020",Triciribine,124012,API-2}

> <pdid>
PD011889

> <targets>
{PKB,"Akt signaling pathway",Akt,"DNA/RNA Synthesis",HIV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{290486}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -8.0946   -3.5195    0.0000 C   0  0
   -6.5954   -3.4704    0.0000 C   0  0
   -5.8020   -4.7443    0.0000 O   0  0
   -4.3020   -4.6952    0.0000 C   0  0
   -3.5072   -5.9673    0.0000 C   0  0
   -2.0081   -5.9151    0.0000 C   0  0
   -1.3037   -4.5908    0.0000 C   0  0
    0.1961   -4.5355    0.0000 C   0  0
    0.8990   -3.2094    0.0000 C   0  0
    0.0998   -1.9400    0.0000 C   0  0
    0.7996   -0.6132    0.0000 C   0  0
    2.2985   -0.5558    0.0000 C   0  0
    3.0976   -1.8252    0.0000 C   0  0
    2.3979   -3.1520    0.0000 C   0  0
    3.1970   -4.4213    0.0000 Cl  0  0
    0.4826    0.8537    0.0000 C   0  0  2  0  0  0
   -0.5777   -0.1389    0.0000 O   0  0
   -1.8949   -0.3973    0.0000 C   0  0
   -0.5307    0.5235    0.0000 C   0  0  2  0  0  0
   -1.8486    1.2306    0.0000 C   0  0
   -3.1230    0.4395    0.0000 O   0  0
   -0.2653    1.9996    0.0000 O   0  0
    1.1495   -0.0880    0.0000 C   0  0  1  0  0  0
    2.1160    1.0591    0.0000 O   0  0
    1.7664   -1.1669    0.0000 C   0  0  2  0  0  0
    2.0199   -2.6453    0.0000 O   0  0
    2.0381    0.3264    0.0000 C   0  0  1  0  0  0
    3.3308    1.0872    0.0000 O   0  0
   -2.0985   -3.3186    0.0000 C   0  0
   -3.5976   -3.3708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 16 11  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 16  1  0
 19 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 16  1  0
 27 28  1  6
  7 29  1  0
 29 30  2  0
 30  4  1  0
M  END
> <name>
CCI_2022

> <id>
31170

> <plate>
HYCPK24644

> <well>
O9

> <supplier_cmpd_name>
Ertugliflozin

> <ctcr_id>
12776

> <supplier_cmpd_id>
HY-15461

> <smiles>
CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1

> <pd_targets>
{SLC5A2,SLC5A1,SLC5A4}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Transport of small molecules","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","SLC transporter disorders","Cellular hexose transport","Defective SLC5A2 cause
s renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)"}

> <broad_targets>
{SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Ertugliflozin,1210344-57-2,1210344572,PF-04971729,PF04971729,Steglatro,UNII-6C282481IP,UNII6C282481IP,CHEMBL1770248,"1210344-57-2 (free base)","1210344572 (free base)",6C282481IP,"PF 04971729","Ertug
liflozin (USAN:INN)",MK-8835,MK8835,Tube108,"Ertugliflozin (USAN/INN)","PF 04971729-00","PF 0497172900",PF-04971729-,T4999}

> <pdid>
PD012579

> <targets>
{SGLT2,SGLT}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{44814423}

$$$$
CCI_2022
  SciTegic11012413012D

 43 44  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -5.2005   -1.5025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 C   0  0
   -9.0939   -5.2610    0.0000 C   0  0
  -10.3906   -6.0149    0.0000 C   0  0
   -9.0989   -3.7610    0.0000 C   0  0
   -7.7890   -7.5067    0.0000 C   0  0
   -9.0868   -8.2587    0.0000 O   0  0
   -6.4888   -8.2546    0.0000 C   0  0
   -6.4864   -9.7546    0.0000 O   0  0
   -5.1909   -7.5025    0.0000 C   0  0
   -3.8915   -8.2535    0.0000 C   0  0
   -3.8912   -9.7535    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -2.5953   -5.9984    0.0000 O   0  0
    7.6990   -2.2511    0.0000 C   0  0
    7.6990   -3.7511    0.0000 C   0  0
    6.3997   -4.5007    0.0000 O   0  0
    8.9983   -4.5007    0.0000 O   0  0
   11.4990   -3.3757    0.0000 R   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 24  1  0
 36 37  2  0
 37 20  1  0
 37 38  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
31171

> <plate>
HYCPK24641

> <well>
D20

> <supplier_cmpd_name>
(R)-(-)-Gossypol acetic acid

> <ctcr_id>
16246

> <supplier_cmpd_id>
HY-15464A

> <smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O.CC(=O)O.[RH]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AT-101 (acetic acid)","(-)-Gossypol acetic acid","(R)-Gossypol acetic acid",HY-15464A,"(R)-(-)-Gossypol acetic acid","(R)-(-)-Gossypol acetic acid"}

> <pdid>

> <targets>
{Autophagy,Bcl-2 Family}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   10.2891   -2.6236    0.0000 Cl  0  0
    7.7884    1.5181    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1924   -7.5071    0.0000 C   0  0
   -6.4914   -8.2571    0.0000 C   0  0
   -7.7905   -7.5071    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 C   0  0
   -6.4915   -5.2571    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 26 13  1  0
  7 27  1  0
 27 28  2  0
 28  3  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31172

> <plate>
HYCPK24639

> <well>
A8

> <supplier_cmpd_name>
ZM323881 (hydrochloride)

> <ctcr_id>
6639

> <supplier_cmpd_id>
HY-15467A

> <smiles>
Cl.Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O

> <pd_targets>
{KDR,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,Protease,"Protein Kinase","Cysteine protease","TK protein kinase group","Cysteine protease CA clan","Tyrosine protein kinase VEGFR family","Cysteine protease C
1A family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transm
ission","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Activation of AMPK downstream of NMDA
Rs"}

> <broad_targets>
{KDR}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{193000-39-4,193000394,"193000 39 4","ZM323881 hydrochloride",324077-30-7,324077307,"324077 30 7","ZM323881 (hydrochloride)","ZM 323881 HCl","5-((7-BENZYLOXYQUINAZOLIN-4-YL)AMINO)-4-FLUORO-2-METHYLPHE
NOL HYDROCHLORIDE","5((7BENZYLOXYQUINAZOLIN4YL)AMINO)4FLUORO2METHYLPHENOL HYDROCHLORIDE","5 ((7 BENZYLOXYQUINAZOLIN 4 YL)AMINO) 4 FLUORO 2 METHYLPHENOL HYDROCHLORIDE","ZM323881 HCl","193000-39-4 (HCl)
","193000394 (HCl)","193000 39 4 (HCl)",C22H19Cl,T1991,2475,S2896,"ZM 323881 hydrochloride"}

> <pdid>
PD070764

> <targets>
{VEGFR}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{22624897}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    7.7491    7.5219    0.0000 F   0  0
    7.7595    6.0220    0.0000 C   0  0
    9.0637    5.2810    0.0000 C   0  0
    9.0740    3.7810    0.0000 C   0  0
    7.7802    3.0220    0.0000 C   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 Cl  0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4760    3.7630    0.0000 C   0  0
    6.4656    5.2630    0.0000 C   0  0
    5.1607    6.0044    0.0000 C   0  0
    3.8565    6.7454    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 14  1  0
 23 18  2  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  3  0
M  END
> <name>
CCI_2022

> <id>
31173

> <plate>
HYCPK24637

> <well>
O8

> <supplier_cmpd_name>
PRX-08066

> <ctcr_id>
14773

> <supplier_cmpd_id>
HY-15472

> <smiles>
Fc1ccc(CN2CCC(CC2)Nc3ncnc4sc(Cl)cc34)cc1C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15472,PRX-08066,PRX-08066}

> <pdid>
PD062192

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.0987    0.3791    0.0000 Br  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 C   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -5.1930    3.0046    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -9.0978    0.7680    0.0000 C   0  0
   -9.1030   -0.7320    0.0000 C   0  0
   -7.8065   -1.4865    0.0000 C   0  0
   -6.5049   -0.7409    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
  9 21  1  0
 21  5  2  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31174

> <plate>
HYCPK24643

> <well>
H8

> <supplier_cmpd_name>
YS-49

> <ctcr_id>
15551

> <supplier_cmpd_id>
HY-15477

> <smiles>
Br.Oc1cc2CCNC(Cc3cccc4ccccc34)c2cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15477,YS-49,YS-49}

> <pdid>
PD063015

> <targets>
{Adrenergic Receptor,Akt,Angiotensin Receptor,PI3K}

> <classes>
{GPCR/G Protein,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 S   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -6.4964    0.7590    0.0000 O   0  0
   -7.7996   -1.4883    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 15 22  2  0
 22  8  1  0
 22 11  1  0
M  END
> <name>
CCI_2022

> <id>
31175

> <plate>
HYCPK24645

> <well>
J6

> <supplier_cmpd_name>
TTP 22

> <ctcr_id>
7651

> <supplier_cmpd_id>
HY-15479

> <smiles>
Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase CK2 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CSNK2A1}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{"TTP 22",329907-28-0,329907280,TTP22,"3-(5-(4-methylphenyl)thieno(2,3-d)pyrimidin-4-yl)sulfanylpropanoic acid","3(5(4methylphenyl)thieno(2,3d)pyrimidin4yl)sulfanylpropanoic acid","3-((5-(p-Tolyl)thie
no(2,3-d)pyrimidin-4-yl)thio)propanoic acid","3((5(pTolyl)thieno(2,3d)pyrimidin4yl)thio)propanoic acid",TTP-22,3-((5-(4-methylphenyl)thieno(2,3((5(4methylphenyl)thieno(2,"3-d)pyrimidin-4-yl)sulfanyl)p
ropanoic aci","3d)pyrimidin4yl)sulfanyl)propanoic aci",T1828,nan}

> <pdid>
PD012573

> <targets>
{"Casein Kinase 2","Casein Kinase II Inhibitor","Casein Kinase"}

> <classes>
{Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{1536915}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0888   -8.2588    0.0000 N   0  0
   10.3875   -7.5065    0.0000 C   0  0
   11.6881   -8.2539    0.0000 C   0  0
    9.0945   -9.7596    0.0000 C   0  0
   10.3959  -10.5055    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
31176

> <plate>
HYCPK24645

> <well>
J4

> <supplier_cmpd_name>
DY131

> <ctcr_id>
12283

> <supplier_cmpd_id>
HY-15483

> <smiles>
C(=O)(c1ccc(cc1)O)N/N=C/c1ccc(cc1)N(CC)CC

> <pd_targets>
{ESRRG,MAPT,RORC,KMT2A,MEN1,HSD17B10,TSHR,ALDH1A1,ALOX15,HPGD,CYP3A4,TP53,KDM4E,CASP1,ESRRB}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor","Nuclear receptor",Reader,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Era
ser,Protease,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Lysine demethylase","Cysteine prot
ease","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 3A","Jumonji domain-containing","Cysteine protease C
D clan","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C14 family","Nuclear hormone receptor s
ubfamily 3 group B member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Peptidases and proteinases","3B. Estrogen-related re
ceptors","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors",Lipoxygenases,"Prostaglandin synthases","CYP3 family","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","C14:
 Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,Disease,"Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of amino acids and derivative
s","Infectious disease","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Branc
hed-chain amino acid catabolism","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Nuclear Re
ceptor transcription pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Ethanol oxidation","Biosynthesis o
f DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Post NMDA receptor activation events","RUNX3 Regulates Immune Re
sponse and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","p53-Depen
dent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Genes","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPA
n-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Stabilization of p53","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin 
ligase COP1"}

> <broad_targets>
{ESRRB,ESRRG}

> <broad_moa>
{"estrogen-related receptor agonist"}

> <synonyms>
{Y13,DY-131,DY131,95167-41-2,95167412,GSK-9089,GSK9089,N-((E)-(4-(diethylamino)phenyl)methylideneamino)-4-hydroxybenzamide,N((E)(4(diethylamino)phenyl)methylideneamino)4hydroxybenzamide,(E)-N'-(4-(die
thylamino)benzylidene)-4-hydroxybenzohydrazide,(E)N'(4(diethylamino)benzylidene)4hydroxybenzohydrazide,N-((Z)-(4-(diethylamino)phenyl)methylideneamino)-4-hydroxybenzamide,N((Z)(4(diethylamino)phenyl)m
ethylideneamino)4hydroxybenzamide,Probes2_000175,Probes2000175,Probes2-000175,"Probes2 000175",N,T2250}

> <pdid>
PD012571

> <targets>
{ERR¦Â,ERR¦Ã,Estrogen Receptor/ERR,Smo}

> <classes>
{Endocrinology/Hormones,Others,Stem Cell/Wnt}

> <pubchem_cids>
{5410903}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   12.0558    3.5776    0.0000 H   0  3
    9.5558    3.5776    0.0000 Br  0  5
    6.5152    8.6544    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
31177

> <plate>
HYCPK24637

> <well>
N4

> <supplier_cmpd_name>
Pifithrin-± (hydrobromide)

> <ctcr_id>
4881

> <supplier_cmpd_id>
HY-15484

> <smiles>
[H+].[Br-].Cc1ccc(cc1)C(=O)CN2C(=N)SC3=C2CCCC3

> <pd_targets>
{HSD17B10,SMN1,TSHR,MAPT,TP53,ALOX15,LEF,ALDH1A1,RORC,MAPK1,KMT2A,MEN1,CYP3A4,CYP1B1,CYP1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Transcription factor",Oxidoreductase,Reader,"Family A G protein-coupled receptor",Protease,"Nuclear receptor",Kinase,"Cyto
chrome P450","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"Cytochrome P450 family 
3","Cytochrome P450 family 1","Tudor domain","Glycohormone receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A",
"Cytochrome P450 family 1B","Cytochrome P450 family 1A","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","C
ytochrome P450 1B1","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Glycoprotein hormone receptors",Lipoxygenases,"1F. Retinoic
 acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA",Disease,"Neuronal System","Cell Cycle","Gene expression (Transcription)","Immune System","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA","Inf
ectious disease","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Innate Immune System","Branched-chai
n amino acid catabolism","snRNP Assembly","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolvi
ng mediators (SPMs)","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Generic Transcription Pathway","Toll-like Receptor Cascades","Leishmania parasite growth and s
urvival","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Ethanol oxidation
","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Anti-inflammatory response favouring Le
ishmania parasite infection","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cas
cade initiated on plasma membrane","Biosynthesis of maresins","Endogenous sterols",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Stab
ilization of p53","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/
 Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TP53}

> <broad_moa>
{"TP53 inhibitor"}

> <synonyms>
{"Pifithrin-± (hydrobromide)",Pifithrin-±,Pifithrin-alpha,Pifithrinalpha,63208-82-2,63208822,"Pifithrin-alpha hydrobromide","Pifithrinalpha hydrobromide",PFT-alpha,PFTalpha,UNII-D213B92S1Y,UNIID213B92
S1Y,"Pifithrin-alpha (hydrobromide)","Pifithrinalpha (hydrobromide)","Pifithrin-|A (PFT|A)","Pifithrin|A (PFT|A)",CHEMBL556353,D213B92S1Y,MFCD00417851,"pifithrin alpha",Pifithrin-,Pifithrin,"Pifithrin
-|A (PFT|A) HBr","Pifithrin|A (PFT|A) HBr","Pifithrin hydro",T2707,1267,13326,S2929,Pifithrin-±,"Pifithrin-&alpha; hydrobromide","Pifithrin-? (PFT?)","Pifithrin-alpha (PFTalpha)",Pifithrin-± (hydrobro
mide)}

> <pdid>
PD003370

> <targets>
{Autophagy,p53,Aryl Hydrocarbon Receptor,Ferroptosis,MDM-2/p53}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{9929138,57458948}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 21 24  2  0
 24 13  1  0
 24 17  1  0
M  END
> <name>
CCI_2022

> <id>
31178

> <plate>
HYCPK24642

> <well>
E5

> <supplier_cmpd_name>
Scriptaid

> <ctcr_id>
283

> <supplier_cmpd_id>
HY-15489

> <smiles>
ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23

> <pd_targets>
{KMT2A,MEN1,HDAC1,HDAC9,HDAC4,HDAC7,HDAC3,NCOR2,HDAC5,HDAC6,HDAC2,HDAC8,HDAC10,ALDH1A1,HDAC11,LTA4H,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Reader,Eraser,Oxidoreductase,Protease,"Nuclear receptor",Bromodomain,"Histone deacetylase","Metallo protease","Nuclear hormone receptor subfamily 
1","HDAC class I","HDAC class IIa","HDAC class IIb","HDAC class IV","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Metallo protease M1 family","Nuclear hormone receptor su
bfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","3.5.1.- Histone deacetylases (HDACs)","MA: Metallo (M) Peptidases","1F. Retinoic acid-related
 orphans","M1: Aminopeptidase N"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle",Metabolism,"Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymera
se II Transcription",Mitotic,"Biological oxidations","Metabolism of lipids","Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Phase I
 - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcription
al regulation by RUNX2","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Loss of func
tion of MECP2 in Rett syndrome","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Regulation of TP53 Activity","Mitotic Anaphase","Biosynthesis of aspirin-t
riggered D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to 
the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{scriptaid,287383-59-9,287383599,Scriptide,"6-(1,3-Dioxo-1H-benzo(de)isoquinolin-2(3H)-yl)-N-hydroxyhexanamide","6(1,3Dioxo1Hbenzo(de)isoquinolin2(3H)yl)Nhydroxyhexanamide","GCK 1026",GNF-PF-2024,GNFP
F2024,Scriptide;GCK1026,"6-(1,3-dioxobenzo(de)isoquinolin-2-yl)-N-hydroxyhexanamide","6(1,3dioxobenzo(de)isoquinolin2yl)Nhydroxyhexanamide",EJQ8CD8BSV,UNII-EJQ8CD8BSV,UNIIEJQ8CD8BSV,6-(1,6(1,3-Dioxo-1
,3Dioxo1,T6980,S8043,Scriptaid,Scriptaid}

> <pdid>
PD010468

> <targets>
{HDAC,Apoptosis,Autophagy,Influenza Virus}

> <classes>
{DNA Damage,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5186}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    7.5987   -0.7984    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 C   0  0
   -5.5231    4.9024    0.0000 F   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
    5.0987   -0.7984    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
31179

> <plate>
HYCPK24645

> <well>
A15

> <supplier_cmpd_name>
PF-670462

> <ctcr_id>
11588

> <supplier_cmpd_id>
HY-15490

> <smiles>
Cl.Nc1nccc(n1)c1c(ncn1C1CCCCC1)c1ccc(F)cc1.Cl

> <pd_targets>
{CSNK1D,CSNK1E,EGFR,MAPK14,KCNH2,MAPK11,MAPK12,MAPK13}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CK1 protein kinase group","TK protein kinase group","CMGC protein kinase group","Voltage-gated potassium
 channel","CK1 protein kinase CK1 family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","CK1: Casein kinase 1","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","P
otassium channels","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Receptor tyrosine kinases (RTKs)","p38 sub
family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System","Muscle contraction",Mitotic,"Signaling by GPCR","Innate Immune System","Cardiac conduction","Mitotic G2-G2/M phases","GPCR downstream signalling","
Toll-like Receptor Cascades","Phase 3 - rapid repolarisation","G2/M Transition","G alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Centrosome maturation","Gastrin-CREB signalling p
athway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule organization from the centrosome","EGFR Transactivation by Gastrin","MAP kin
ase activation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CSNK1D,CSNK1E}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{950912-80-8,950912808,PF-670462,PF670462,"PF 670462",UNII-D68ANS5I8B,UNIID68ANS5I8B,D68ANS5I8B,"PF-670462 HCl","PF670462 HCl","950912-80-8 (HCl)","950912808 (HCl)","PF670462 dihydrochloride",cc-367,c
c367,C19H20FN5.2ClH,C19H20FN5.2HCl,SCHEMBL18921552,CHEBI:87236,AOB3526,DTXSID50679609,BCP04305,EX-A2193,EXA2193,3966AH,T3073}

> <pdid>
PD070629

> <targets>
{CK1¦Å,Casein Kinase}

> <classes>
{Metabolism,Stem Cells,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{51049607}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    9.4468   -3.9308    0.0000 C   0  0
    9.1386   -5.3988    0.0000 N   0  0
   10.1384   -6.5170    0.0000 N   0  0
    9.3839   -7.8135    0.0000 C   0  0
    9.9893   -9.1859    0.0000 C   0  0
    7.9178   -7.4965    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    6.4889   -3.7630    0.0000 O   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 19 31  2  0
 31 15  1  0
 13 32  2  0
 32 33  1  0
 33 34  2  0
 34 11  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
31180

> <plate>
HYCPK24639

> <well>
G5

> <supplier_cmpd_name>
AG-13958

> <ctcr_id>
7722

> <supplier_cmpd_id>
HY-15492

> <smiles>
Cn1nc(C)cc1C(=O)Nc2cc(Nc3ccc4c([nH]nc4\C=C\c5ccccn5)c3)ccc2F

> <pd_targets>
{KDR,FGFR1,FLT1,FLT4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF
 (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by VEGF","Signaling by FGFR in dis
ease","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","VEGFR2 mediated cell proliferation","FGFR1 mutant receptor activation","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1946094,319460-94-1,319460941,AG-13958,AG13958,UNII-BK72RP7F7D,UNIIBK72RP7F7D,BK72RP7F7D,"AG 13958",SCHEMBL5247290,SCHEMBL6491425,CHEMBL3545335,BCPP000423,BCP01979,ABP000877,s2211,ZINC34037183,AKOS01
5904194,BCP9000248,NCGC00387023-01,NCGC0038702301,AG013958,HY-15492,HY15492,AG-013958,CS-0006794,CS0006794,J-5,J5,SY-AG13958}

> <pdid>
PD054572

> <targets>
{"VEGFR INHIBITOR",VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9934283}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    6.4990   -5.2473    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 13  5  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 14 18  1  1
 18 19  2  0
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 22  1  0
M  END
> <name>
CCI_2022

> <id>
31181

> <plate>
HYCPK24639

> <well>
G3

> <supplier_cmpd_name>
Picropodophyllin

> <ctcr_id>
742

> <supplier_cmpd_id>
HY-15494

> <smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <pd_targets>
{TUBB2B,TUBA1A,LMNA,HIF1A,CYP3A4,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,E2,LEF,NR3C1,CYP2C19,NR0B1,CYP2C9,TUBB5,TOP2A,IGF1R,GMNN,NFO,NPSR1,MTOR}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Transcription factor",Enzyme,"Cytochrome P450",Protease,"Nuclear receptor",Isomerase,"Cytochrome P450 family 3","Metallo protease","Nuclear hormone recep
tor subfamily 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 0","Cytochrome P450 family 3A","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P4
50 family 2C","Nuclear hormone receptor subfamily 0 group B","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19","Nuclear
 hormone receptor subfamily 0 group B member 1","Cytochrome P450 2C9",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family","Unclassified protein","Membrane receptor"
,Hydrolase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein k
inase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors",Tubulins,"DNA topoisomerases","CYP3 family","Steroid hormone receptors","CYP2 family: drug metabolising subset"
,"0B. DAX-like receptors","3C. 3-Ketosteroid receptors","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family","G pro
tein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Metabolism,Disease,"Gene expression (Transcription)",Mitotic,"Cellular responses to stress","Metabolism of lipids","Infectious disease","RNA Poly
merase II Transcription","Biological oxidations","M Phase","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Generic 
Transcription Pathway","Mitotic G2-G2/M phases","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","FOXO-mediated transcription","G2/M Transition","Cytochrome P450 - arranged by substrat
e type","Nuclear Receptor transcription pathway","G0 and Early G1","Mitotic Anaphase","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Centr
osome maturation",Xenobiotics,"Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Sealing of the nuclear envelope (NE) by ESCRT-III","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from m
itotic centrosomes","Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events tri
ggered by IGF1R","Leishmania infection","G1/S Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Anti-inflammatory 
response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of
 TP53 Degradation"}

> <broad_targets>
{IGF1R,TOP2A,TUBA4A,TUBB}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{Picropodophyllin,Picropodophyllotoxin,477-47-4,477474,AXL1717,"Picropodophyllin (PPP)",(-)PPP,()PPP,"IGF-1R Inhibitor, PPP","IGF1R Inhibitor, PPP",UNII-0F35AOI227,UNII0F35AOI227,"AXL1717 (Picropodoph
yllotoxin)",NSC36407,CHEBI:75251,0F35AOI227,AXL-1717,NSC-36407,"cyclolignan PPP",picro,T6943,T3S0027,T1121,1504410,Podophyllotoxin,PICROPODOPHYLLOTOXIN}

> <pdid>
PD000047

> <targets>
{IGF-1R,Apoptosis}

> <classes>
{antineoplastic,10% cytotoxicity of podophyllotoxin,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72435}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    2.5796   -7.5040    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047    0.0031    0.0000 N   0  0
   -5.8533    1.3039    0.0000 C   0  0
   -7.3533    1.3092    0.0000 C   0  0
   -8.1078    0.0128    0.0000 F   0  0
   -8.0988    2.6108    0.0000 C   0  0
   -7.3443    3.9073    0.0000 C   0  0
   -8.0897    5.2089    0.0000 F   0  0
   -5.8443    3.9021    0.0000 C   0  0
   -5.0988    2.6004    0.0000 C   0  0
   -3.5988    2.5953    0.0000 F   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  1  0  0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -2.9890   -5.0368    0.0000 O   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 16  1  0
 23 24  1  0
 14 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 25 31  1  0
 31 12  1  0
 31 32  2  0
 32  9  1  0
M  END
> <name>
CCI_2022

> <id>
31182

> <plate>
HYCPK24644

> <well>
D16

> <supplier_cmpd_name>
Tanzisertib

> <ctcr_id>
15645

> <supplier_cmpd_id>
HY-15495

> <smiles>
O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]5CCOC5)c3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CC-930,HY-15495,Tanzisertib,Tanzisertib}

> <pdid>
PD039011

> <targets>
{JNK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0  2  0  0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0  1  0  0  0
  -10.4037    5.9853    0.0000 C   0  0
  -10.4063    7.4862    0.0000 C   0  0
  -11.7062    8.2347    0.0000 O   0  0
   -9.1084    8.2380    0.0000 O   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 15  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 18  1  0
M  END
> <name>
CCI_2022

> <id>
31183

> <plate>
HYCPK24633

> <well>
F18

> <supplier_cmpd_name>
AZD7687

> <ctcr_id>
13943

> <supplier_cmpd_id>
HY-15497

> <smiles>
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15497,AZD7687,AZD7687}

> <pdid>
PD050706

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 44  0  0  1  0            999 V2000
    5.3304   -4.0384    0.0000 F   0  0
    4.9622   -2.5843    0.0000 C   0  0
    6.0373   -1.5383    0.0000 C   0  0
    5.6691   -0.0842    0.0000 C   0  0
    4.2257    0.3239    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.5188   -2.1762    0.0000 C   0  0
    2.4440   -3.2226    0.0000 F   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -2.5245    2.0171    0.0000 O   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -0.9014    4.0465    0.0000 O   0  0
   -3.4702    4.4390    0.0000 N   0  0
   -3.2467    5.9223    0.0000 C   0  0
   -4.4194    6.8575    0.0000 C   0  0
   -5.8158    6.3095    0.0000 C   0  0
   -6.0393    4.8263    0.0000 C   0  0
   -4.8666    3.8910    0.0000 C   0  0
   -6.9891    7.2452    0.0000 N   0  0
   -6.9071    8.7295    0.0000 C   0  0
   -5.7499    9.6838    0.0000 C   0  0
   -5.9977   11.1632    0.0000 C   0  0
   -7.4028   11.6882    0.0000 C   0  0
   -8.5601   10.7339    0.0000 N   0  0
   -8.3122    9.2545    0.0000 C   0  0
   -9.2455    8.0812    0.0000 N   0  0
   -8.4174    6.8306    0.0000 C   0  0
   -8.9341    5.4224    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 N   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
    1.4008   -2.9088    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  9  6  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 22  1  0
 30 31  2  0
 12 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38  9  1  0
 38 39  1  6
M  END
> <name>
CCI_2022

> <id>
31184

> <plate>
HYCPK24637

> <well>
G6

> <supplier_cmpd_name>
Rimegepant

> <ctcr_id>
12526

> <supplier_cmpd_id>
HY-15498

> <smiles>
Fc1cccc(c1F)[C@@H]6CC[C@@H](OC(=O)N2CCC(CC2)N3c4cccnc4NC3=O)c5ncccc5[C@H]6N

> <pd_targets>
{CYP3A4,CALCRL,RAMP1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family B G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family B GPCR)","Cytochrome P450 family 3A","Calcitonin-like receptor"
,"Cytochrome P450 3A4","Calcitonin gene-related peptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Calcitonin receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Biosynthesis of DHA-derived SPMs","Leishmania parasi
te growth and survival","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokine
s production"}

> <broad_targets>
{CALCA}

> <broad_moa>
{"calcitonin antagonist"}

> <synonyms>
{MS92771,Rimegepant,BMS-927711,BMS927711,1289023-67-1,1289023671,"BMS 927711",UNII-997WVV895X,UNII997WVV895X,CHEMBL2178422,C28H28F2N6O3,997WVV895X,"1289023-67-1 (free base)","1289023671 (free base)","
Nurtec ODT","Rimegepant (USAN:INN)",BHV-3000,BHV3000,"Rimegepant (USAN/INN)",BMS-927711(Rimegepant),BMS927711(Rimegepant),SCHEMBL1670580,Rimege,T4610}

> <pdid>
PD058039

> <targets>
{CGRP,CGRP Receptor}

> <classes>
{Membrane transporter/Ion channel,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{51049968}

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    5.4645  -11.7081    0.0000 C   0  0
    6.8795  -11.2101    0.0000 O   0  0
    7.1568   -9.7352    0.0000 C   0  0
    8.5725   -9.2369    0.0000 C   0  0
    8.8498   -7.7619    0.0000 N   0  0
   10.2640   -7.2619    0.0000 C   0  0
   10.5381   -5.7872    0.0000 C   0  0
    9.3981   -4.8123    0.0000 N   0  0
    7.9838   -5.3124    0.0000 C   0  0
    7.7097   -6.7872    0.0000 C   0  0
    9.6693   -3.3362    0.0000 C   0  0
    8.5272   -2.3625    0.0000 C   0  0
    8.7962   -0.8869    0.0000 C   0  0
    7.6528    0.0840    0.0000 C   0  0
    6.2453   -0.4201    0.0000 C   0  0
    5.9713   -1.8966    0.0000 C   0  0
    7.1147   -2.8674    0.0000 C   0  0
    5.0313    0.4623    0.0000 C   0  0
    5.0313    1.9623    0.0000 N   0  0
    3.6047    2.4258    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 O   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
M  END
> <name>
CCI_2022

> <id>
31185

> <plate>
HYCPK24645

> <well>
G14

> <supplier_cmpd_name>
RGB-286638

> <ctcr_id>
11923

> <supplier_cmpd_id>
HY-15504

> <smiles>
COCCN1CCN(CC1)Cc1ccc(cc1)c1n[nH]c2c1C(=O)c1c2cccc1NC(=O)NN1CCOCC1

> <pd_targets>
{CCND3,CDK6,CCNE1,CDK3,CDK7,GSK3B,CDK5,CDK5R1,CDK2,CCNB1,CDK1,FLT3,MAP3K7,JAK2,CCNT1,CDK9,CDK4,MAPK9,CCNH,CCND1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase GSK family","Tyrosine protein kin
ase PDGFR family","TKL protein kinase MLK family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMG
C protein kinase CDK5 subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK
) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","CDK1 subfamily","CDK7 subfamily","GSK subfamily","CDK5 subfamily","Receptor tyrosine kina
ses (RTKs)","Mixed Lineage Kinase (MLK) family","Non-receptor tyrosine kinases (nRTKs)","CDK4 subfamily","CDK9 subfamily","JNK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TAK1 s
ubfamily","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","Immune System","Cell Cycle","Infectious disease","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Im
mune System",Mitotic,"HIV Infection","SARS-CoV Infections","Generic Transcription Pathway","Signaling by Insulin receptor","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","Regulat
ion of mitotic cell cycle","HIV Life Cycle","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","Toll Like Receptor 4 (TLR4) Cascade","G1 Phase","APC/C-me
diated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Late Phase of HIV Life Cycle","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","IRS-med
iated signalling","MyD88-independent TLR4 cascade","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma 
membrane","Transcription of the HIV genome","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","APC/C:Cd
c20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Expression and Degradation","HIV Transcription Elongation","TRAF6-mediated induction of TAK1 complex within TL
R4 complex","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degrada
tion","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Formation of HIV-1 elongation c
omplex containing HIV-1 Tat"}

> <broad_targets>
{CDK1,CDK2,CDK3,CDK4,CDK5,CDK6,CDK7,CDK9,FLT3,GSK3B,JAK2,MAP3K7,MAPK9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"GB286638 FREE BAS","RGB-286638 free base","RGB286638 free base",784210-88-4,784210884,RGB-286638,RGB286638,UNII-1GAJ98SC2X,UNII1GAJ98SC2X,"784210-88-4 (free base)","784210884 (free base)",1GAJ98SC2X
,Tube008,"RGB 286638 free base",GTPL7744,CHEMBL3545083,SCHEMBL10087436,DTXSID00229072,EX-A557,EXA557,BCP14399,BDBM50193093,HY-15504,HY15504,T2378}

> <pdid>
PD051200

> <targets>
{CDK1/cyclinB1,CDK2/cyclinE,CDK3/cyclinE,CDK4/cyclinD1,CDK9/cyclinT1,p35-CDK5,CDK,GSK-3,JAK,MEK}

> <classes>
{Cell Cycle/Checkpoint,Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,MAPK/ERK Pathway,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{11285002}

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
   -7.4073  -10.5864    0.0000 C   0  0
   -6.2686  -11.5628    0.0000 O   0  0
   -4.8525  -11.0655    0.0000 C   0  0
   -3.7132  -12.0424    0.0000 C   0  0
   -2.2972  -11.5451    0.0000 N   0  0
   -1.1571  -12.5199    0.0000 C   0  0
    0.2572  -12.0199    0.0000 C   0  0
    0.5314  -10.5451    0.0000 N   0  0
    1.9454  -10.0420    0.0000 C   0  0
    2.2176   -8.5661    0.0000 C   0  0
    3.6301   -8.0612    0.0000 C   0  0
    3.8991   -6.5855    0.0000 C   0  0
    2.7588   -5.6186    0.0000 C   0  0
    1.3431   -6.1196    0.0000 C   0  0
    1.0741   -7.5953    0.0000 C   0  0
    2.9160   -4.1261    0.0000 C   0  0
    4.2151   -3.3761    0.0000 N   0  0
    3.9032   -1.9089    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 N   0  0
   -6.4990   -0.7410    0.0000 N   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 O   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
   -0.6088   -9.5704    0.0000 C   0  0
   -2.0230  -10.0704    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 24 35  2  0
 35 20  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 16  1  0
 38 19  2  0
  8 39  1  0
 39 40  1  0
 40  5  1  0
M  END
> <name>
CCI_2022

> <id>
31186

> <plate>
HYCPK24645

> <well>
O10

> <supplier_cmpd_name>
RGB-286638 (free base)

> <ctcr_id>
16212

> <supplier_cmpd_id>
HY-15504A

> <smiles>
COCCN1CCN(Cc2ccc(cc2)c3n[nH]c4c5cccc(NC(=O)NN6CCOCC6)c5C(=O)c34)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15504A,"RGB-286638 (free base)","RGB-286638 (free base)"}

> <pdid>
PD051200

> <targets>
{CDK,GSK-3,JAK,MEK}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,MAPK/ERK Pathway,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    9.9893   -9.1859    0.0000 C   0  0
    9.3839   -7.8134    0.0000 C   0  0
    7.9178   -7.4965    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    6.4889   -3.7630    0.0000 O   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.5617   -2.0571    0.0000 C   0  0
   -8.5617   -0.5571    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 C   0  0
    9.1386   -5.3988    0.0000 N   0  0
    9.4468   -3.9308    0.0000 C   0  0
   10.1384   -6.5170    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 17 24  2  0
 24 25  1  0
 25 15  1  0
 25 26  1  0
 26 12  2  0
 10 27  2  0
 27 28  1  0
 28 29  2  0
 29  8  1  0
 29 30  1  0
  4 31  1  0
 31 32  1  0
 31 33  1  0
 33  2  2  0
M  END
> <name>
CCI_2022

> <id>
31187

> <plate>
HYCPK24639

> <well>
K13

> <supplier_cmpd_name>
TAK-593

> <ctcr_id>
15046

> <supplier_cmpd_id>
HY-15506

> <smiles>
Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15506,TAK-593,TAK-593}

> <pdid>
PD058251

> <targets>
{PDGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    6.7075   -4.4318    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    8.8145   -2.9122    0.0000 O   0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
31188

> <plate>
HYCPK24637

> <well>
D16

> <supplier_cmpd_name>
VGX-1027

> <ctcr_id>
7873

> <supplier_cmpd_id>
HY-15507

> <smiles>
OC(=O)CC1CC(=NO1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TLR4}

> <broad_moa>
{"tumor necrosis factor receptor antagonist"}

> <synonyms>
{GX102,VGX-1027,VGX1027,6501-72-0,6501720,"GIT 27","4,5-DIHYDRO-3-PHENYL-5-ISOXAZOLEACETIC ACID","4,5DIHYDRO3PHENYL5ISOXAZOLEACETIC ACID",git-27,git27,"2-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic A
cid","2(3phenyl4,5dihydro1,2oxazol5yl)acetic Acid","2-(3-phenyl-4,5-dihydroisoxazol-5-yl)acetic acid","2(3phenyl4,5dihydroisoxazol5yl)acetic acid","4,5-Dihydro-3-phenyl-5-isoxazoleaceticacid","4,5Dihy
dro3phenyl5isoxazoleaceticacid","VGX 1027",MFCD,T1813,S7515}

> <pdid>
PD010288

> <targets>
{Interleukin Related,TNF Receptor}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{10798271}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 O   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  9 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
31189

> <plate>
HYCPK24645

> <well>
G16

> <supplier_cmpd_name>
JANEX-1

> <ctcr_id>
6128

> <supplier_cmpd_id>
HY-15508

> <smiles>
COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC

> <pd_targets>
{RET,LCK,ALK,EGFR,KDR,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","TKL protein kinase STKR family","Tyrosin
e protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIV RTKs: RET","Src family","Type XIX RTKs: L
eukocyte tyrosine kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Janus kinase (J
akA) family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Signal Transduction","Immune System","Nervous system development","Infectious disease","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cytokine Signalin
g in Immune system","Axon guidance","HIV Infection","GPCR downstream signalling","Signaling by VEGF","Signaling by Interleukins","RET signaling","Host Interactions of HIV factors","G alpha (q) signall
ing events","VEGFA-VEGFR2 Pathway","Interleukin-2 family signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated 
cell proliferation","Interleukin-15 signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","EGFR Transactivation by Gastrin","Nef Mediated CD4 Down
-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HIP131 (JAK3 INHIBITOR 1",JANEX-1,JANEX1,202475-60-3,202475603,WHI-P131,WHIP131,"jak3 inhibitor i","4-(6,7-dimethoxyquinazolin-4-ylamino)phenol","4(6,7dimethoxyquinazolin4ylamino)phenol","4-((6,7-di
methoxyquinazolin-4-yl)amino)phenol","4((6,7dimethoxyquinazolin4yl)amino)phenol","Janex 1",CHEMBL405130,"4-((6,7-dimethoxy-4-quinazolinyl)amino)-phenol","4((6,7dimethoxy4quinazolinyl)amino)phenol",Phe
nol,4-,4,T2045,SY-WHI-P131,"WHI-P131 (JAK3 Inhibitor 1)"}

> <pdid>
PD012567

> <targets>
{JAK3,JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{3794}

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6983    3.7390    0.0000 C   0  0
  -12.9978    2.9898    0.0000 C   0  0
  -11.6978    5.2390    0.0000 C   0  0
  -12.9970    4.4896    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
M  END
> <name>
CCI_2022

> <id>
31190

> <plate>
HYCPK24642

> <well>
N20

> <supplier_cmpd_name>
Tenovin-6

> <ctcr_id>
7941

> <supplier_cmpd_id>
HY-15510

> <smiles>
CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1

> <pd_targets>
{SIRT2,SIRT1,SIRT3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mito
tic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1,SIRT2,SIRT3}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{ENOVIN,Tenovin-6,Tenovin6,1011557-82-6,1011557826,"Tenovin 6",CHEMBL595354,CHEBI:77729,MFCD11976906,C25H34N4O2S,"Tnv 6",SCHEMBL907478,"US8501991, Tenovin 6",BDBM99917,AOB3690,DTXSID50647242,EX-A350,E
XA350,HMS3648C14,HMS3652F12,BCP08547,2064AH,ZINC43196009,AKOS026750220,CCG-20869,CCG20869,T1818,S4900}

> <pdid>
PD010667

> <targets>
{Autophagy,Dihydroorotate Dehydrogenase,MDM-2/p53,Sirtuin}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24772043}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 N   0  0
    5.1945   -1.5074    0.0000 C   0  0
    0.9498   -6.4949    0.0000 C   0  0
   -0.5420   -6.3307    0.0000 C   0  0
   -1.4309   -7.5400    0.0000 C   0  0
   -2.9222   -7.3780    0.0000 C   0  0
   -3.8081   -8.5884    0.0000 C   0  0
   -3.2028   -9.9609    0.0000 C   0  0
   -1.7116  -10.1229    0.0000 C   0  0
   -0.8257   -8.9125    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
31191

> <plate>
HYCPK24640

> <well>
C4

> <supplier_cmpd_name>
TC-DAPK 6

> <ctcr_id>
15130

> <supplier_cmpd_id>
HY-15513

> <smiles>
O=C1OC(=N/C/1=C/c2cccnc2)\C=C\c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15513,"TC-DAPK 6","TC-DAPK 6"}

> <pdid>
PD063830

> <targets>
{DAPK}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    9.0707    5.2796    0.0000 C   0  0
    7.7691    6.0251    0.0000 O   0  0
    9.0758    3.7795    0.0000 C   0  0
   10.3776    3.0341    0.0000 C   0  0
   11.6740    3.7886    0.0000 C   0  0
   11.6688    5.2886    0.0000 C   0  0
   10.3671    6.0341    0.0000 N   0  0
   10.3619    7.5348    0.0000 C   0  0
   11.6571    8.2915    0.0000 C   0  0
   11.6495    9.7915    0.0000 C   0  0
   10.3467   10.5349    0.0000 C   0  0
    9.0515    9.7783    0.0000 C   0  0
    9.0591    8.2783    0.0000 C   0  0
   10.3391   12.0349    0.0000 F   0  0
   12.9652    6.0431    0.0000 C   0  0
    7.7802    3.0220    0.0000 C   0  0
    6.4773    3.7652    0.0000 O   0  0
    7.7876    1.5211    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -3.8805    1.4409    0.0000 C   0  0
    5.2059   -2.9909    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  6 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 32 33  1  0
 33 34  2  0
 34 26  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 35  2  0
 31 40  1  0
 21 41  1  0
M  END
> <name>
CCI_2022

> <id>
31192

> <plate>
HYCPK24639

> <well>
I3

> <supplier_cmpd_name>
Merestinib

> <ctcr_id>
12603

> <supplier_cmpd_id>
HY-15514

> <smiles>
c1(=O)c(ccc(n1c1ccc(cc1)F)C)C(=O)Nc1cc(c(cc1)Oc1cc2cnn(c2cc1c1cn[nH]c1)C)F

> <pd_targets>
{DDR1,MST1R,MKNK1,AXL,MET,MERTK,FLT3,TEK,TIE1,MKNK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","CAMK protein kinase MAPKAPK family","Ty
rosine protein kinase Axl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tie family","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) f
amily","Receptor tyrosine kinases (RTKs)","MKN subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL
- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Extracellular matrix organization","Signal Transduction","Developmental Biology",Hemostasis,"Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Nervous system developm
ent","Cell surface interactions at the vascular wall","MAPK family signaling cascades","Signaling by MST1","Signaling by FGFR","Signaling by VEGF","Axon guidance","Signaling by Insulin receptor","MAPK
1/MAPK3 signaling","Signaling by FGFR4","VEGFA-VEGFR2 Pathway","Semaphorin interactions","Insulin receptor signalling cascade","RAF/MAP kinase cascade","Negative regulation of FGFR4 signaling","Sema4D
 in semaphorin signaling","IRS-mediated signalling","Spry regulation of FGF signaling","Sema4D mediated inhibition of cell attachment and migration","PI3K Cascade"}

> <broad_targets>
{MET}

> <broad_moa>
{"MET inhibitor"}

> <synonyms>
{Merestinib,LY2801653,1206799-15-6,1206799156,LY-2801653,UNII-5OGS5K699E,UNII5OGS5K699E,"Merestinib (LY2801653)",5OGS5K699E,"1206799-15-6 (free base)","1206799156 (free base)",C30H22F2N6O3,"Merestinib
 (USAN)",L1X,"Merestinib (USAN/INN)",SCHEMBL679002,"LY2801653 (Merestinib)",GTPL9841,CHEMBL35453,T3455}

> <pdid>
PD071468

> <targets>
{c-Met,Met,c-Met/HGFR,"Discoidin Domain Receptor",FLT3,ROS}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44603533}

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    6.4902   -5.2570    0.0000 C   0  0
    6.4931   -3.7570    0.0000 C   0  0
    7.7906   -4.5097    0.0000 C   0  0
    7.7945   -3.0095    0.0000 C   0  0
    9.0952   -2.2624    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988   -6.0004    0.0000 C   0  0
    3.8991   -5.2525    0.0000 C   0  0
    5.1969   -6.0045    0.0000 N   0  0
    5.1946   -7.5045    0.0000 C   0  0
    6.4924   -8.2566    0.0000 C   0  0
    6.4900   -9.7566    0.0000 C   0  0
    5.1898  -10.5045    0.0000 C   0  0
    3.8920   -9.7525    0.0000 C   0  0
    3.8943   -8.2525    0.0000 C   0  0
    2.5965   -7.5004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 12  1  0
 26 17  1  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 36 27  1  0
M  END
> <name>
CCI_2022

> <id>
31193

> <plate>
HYCPK24643

> <well>
F20

> <supplier_cmpd_name>
ETP-46464

> <ctcr_id>
2302

> <supplier_cmpd_id>
HY-15521

> <smiles>
CC(C)(C#N)c1ccc(cc1)N2C(=O)OCc3cnc4ccc(cc4c23)c5cnc6ccccc6c5

> <pd_targets>
{MTOR,ATR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","ATR subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Generic Transcription Pathway","Homology Directed Repair","Transcriptional Regulatio
n by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Regulation of TP53 Expression and D
egradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"ATR kinase inhibitor"}

> <synonyms>
{ETP-46464,ETP46464,1345675-02-6,1345675026,CHEMBL3334621,SCHEMBL17466882,AOB6257,EX-A338,EXA338,HMS3653L06,BCP08061,2406AH,BDBM50044977,"ETP 46464",MFCD23160051,s8050,ZINC96170445,AKOS026750344,ACN-0
52466,ACN052466,CCG-269452,CCG269452,CS-1683,CS1683,QC-9266,QC9266,NCGC00386292-05,NCGC0038629205,AC-31524,AC31524,AS-16942,AS16942,D,T2084,S8050}

> <pdid>
PD003491

> <targets>
{mTOR,ATM/ATR}

> <classes>
{PI3K/Akt/mTOR,Cell Cycle/DNA Damage}

> <pubchem_cids>
{72199292}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    4.6379    5.2745    0.0000 O   0  0
    4.3481    3.8028    0.0000 C   0  0
    2.9286    3.3180    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 S   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 S   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
    5.1878    1.3442    0.0000 C   0  0
    5.4777    2.8159    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
M  END
> <name>
CCI_2022

> <id>
31194

> <plate>
HYCPK24640

> <well>
M4

> <supplier_cmpd_name>
kb NB 142-70

> <ctcr_id>
11451

> <supplier_cmpd_id>
HY-15528

> <smiles>
Oc1cc2c(sc3c2SCCNC3=O)cc1

> <pd_targets>
{PRKD3,PRKD1,PRKD2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PKD family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","Protein kinase D (PKD) family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Sphingolipid de novo biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"B NB 1427","kb NB 142-70","kb NB 14270",1233533-04-4,1233533044,kb-NB142-70,kbNB14270,"3,4-Dihydro-9-hydroxy-(1)benzothieno(2,3-f)-1,4-thiazepin-5(2H)-one","3,4Dihydro9hydroxy(1)benzothieno(2,3f)1,4
thiazepin5(2H)one",CHEMBL1672571,"3,4-Dihydro-9-hydroxy-(1)benzothieno-(2,3-f)-1,4-thiazepin-5(2H)-one",9-hydroxy-3,9hydroxy3,4-dihydro-2H-(1)benzothiolo(2,4dihydro2H(1)benzothiolo(2,3-,3,T2062}

> <pdid>
PD012564

> <targets>
{PKD1,PKD2,PKD3,PKD}

> <classes>
{Apoptosis}

> <pubchem_cids>
{45258277}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    1.3127   -3.7370    0.0000 C   0  0
    0.0106   -2.9924    0.0000 C   0  0
   -1.2854   -3.7477    0.0000 C   0  0
   -2.5875   -3.0031    0.0000 C   0  0
   -2.5937   -1.5031    0.0000 C   0  0
   -3.8950   -0.7554    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3890   -1.5230    0.0000 C   0  0
  -10.3815   -3.0230    0.0000 C   0  0
  -11.6768   -3.7796    0.0000 C   0  0
  -12.9796   -3.0362    0.0000 C   0  0
  -12.9872   -1.5362    0.0000 C   0  0
  -11.6919   -0.7796    0.0000 C   0  0
  -11.6996    0.7212    0.0000 S   0  0
  -10.4041    1.4774    0.0000 O   0  0
  -11.7065    2.2212    0.0000 O   0  0
  -13.0027    1.4658    0.0000 N   0  0
  -13.0103    2.9666    0.0000 C   0  0
  -13.0179    4.4666    0.0000 N   0  0
   -2.6026    1.5016    0.0000 C   0  0
   -1.3005    0.7570    0.0000 O   0  0
   -2.6083    3.0025    0.0000 C   0  0
   -3.9117    3.7450    0.0000 C   0  0
   -3.9205    5.2449    0.0000 C   0  0
   -2.6258    6.0025    0.0000 C   0  0
   -1.3225    5.2601    0.0000 C   0  0
   -1.3137    3.7601    0.0000 C   0  0
   -0.0103    3.0177    0.0000 Cl  0  0
   -1.2977   -0.7477    0.0000 C   0  0
    0.0044   -1.4924    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  3  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
M  END
> <name>
CCI_2022

> <id>
31195

> <plate>
HYCPK24644

> <well>
O8

> <supplier_cmpd_name>
S0859

> <ctcr_id>
12890

> <supplier_cmpd_id>
HY-15529

> <smiles>
Cc1ccc(CN(Cc2ccc(cc2)c2ccccc2S(=O)(=O)NC#N)C(=O)c2ccccc2Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S0859,1019331-10-2,1019331102,C29H24ClN3O3S,QCR-54,QCR54,CHEMBL3775958,SCHEMBL22189163,AOB1489,DTXSID90742624,SYN5105,BCP06882,EX-A1457,EXA1457,4019AH,MFCD23136018,AKOS025149449,ZINC101773655,CS-1092
,CS1092,AS-16469,AS16469,HY-15529,HY15529,AB0094927,J3.550.564D,"S 0859",S-0589,S0589,W-6002,W6002,T2010}

> <pdid>
PD012563

> <targets>
{NBC,Na+/HCO3- Cotransporter}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{70675849}

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 N   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -1.7929    8.3210    0.0000 C   0  0
   -2.5402    9.6216    0.0000 O   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -4.4166    3.9866    0.0000 O   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3549    3.3660    0.0000 C   0  0
   -8.8221    3.0539    0.0000 C   0  0
   -9.2853    1.6272    0.0000 C   0  0
  -10.7525    1.3151    0.0000 O   0  0
   -8.2815    0.5127    0.0000 C   0  0
   -6.8143    0.8248    0.0000 C   0  0
   -8.7450   -0.9148    0.0000 C   0  0
  -10.2120   -1.2278    0.0000 C   0  0
   -7.7408   -2.0290    0.0000 C   0  0
   -9.2076   -2.3417    0.0000 C   0  0
   -9.8265    4.1690    0.0000 C   0  0
   -9.3641    5.5960    0.0000 C   0  0
  -11.2936    3.8565    0.0000 C   0  0
  -10.8309    5.2831    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 12 31  1  0
 31  4  2  0
 31 32  1  0
 32 33  2  0
 33  2  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
31196

> <plate>
HYCPK24643

> <well>
C15

> <supplier_cmpd_name>
CID-2858522

> <ctcr_id>
8331

> <supplier_cmpd_id>
HY-15530

> <smiles>
Cc1cc2nc(NCCCO)n(CC(=O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2cc1C

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5867997,758679-97-9,758679979,CID-2858522,CID2858522,"CID 2858522",CHEMBL374350,ML029,SMR000855725,CBMicro_026940,CBMicro026940,CBMicro-026940,"CBMicro 026940",MLS001362415,MLS001362416,QCR-10,QCR10,
SCHEMBL1059226,CHEBI:93053,cid_2858523,cid2858523,cid-2858523,"cid 2858523",AOB1438,DTXSID30386304,BCP06877,3547AH,BDBM50308020,STL137695,ZINC33399280,4246}

> <pdid>
PD003404

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
{2858523}

$$$$
CCI_2022
  SciTegic11012413012D

 61 68  0  0  0  0            999 V2000
   -7.7568   -4.4434    0.0000 C   0  0
   -7.8049   -5.9426    0.0000 C   0  0
   -9.0926   -6.7120    0.0000 C   0  0
   -6.4995   -5.2037    0.0000 C   0  0
   -5.2069   -5.9647    0.0000 C   0  0
   -5.2196   -7.4647    0.0000 C   0  0
   -6.5250   -8.2036    0.0000 C   0  0
   -7.8177   -7.4425    0.0000 C   0  0
   -6.5378   -9.7042    0.0000 C   0  0
   -5.2464  -10.4674    0.0000 C   0  0
   -5.2616  -11.9674    0.0000 C   0  0
   -6.5681  -12.7042    0.0000 C   0  0
   -6.5833  -14.2041    0.0000 Cl  0  0
   -7.8595  -11.9411    0.0000 C   0  0
   -7.8444  -10.4412    0.0000 C   0  0
   -3.9247   -8.2235    0.0000 C   0  0
   -2.6197   -7.4823    0.0000 N   0  0
   -1.3244   -8.2389    0.0000 C   0  0
   -0.0216   -7.4954    0.0000 C   0  0
   -0.0140   -5.9954    0.0000 N   0  0
   -1.3093   -5.2389    0.0000 C   0  0
   -2.6121   -5.9823    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1954   -3.0153    0.0000 C   0  0
    5.2033   -1.5153    0.0000 O   0  0
    6.4915   -3.7721    0.0000 N   0  0
    7.7954   -3.0289    0.0000 S   0  0
    6.5004   -2.2719    0.0000 O   0  0
    7.8032   -1.5289    0.0000 O   0  0
    9.0914   -3.7857    0.0000 C   0  0
    9.0841   -5.2857    0.0000 C   0  0
   10.3794   -6.0420    0.0000 C   0  0
   11.6821   -5.2984    0.0000 C   0  0
   12.9766   -6.0579    0.0000 N   0  0
   12.9671   -7.5587    0.0000 C   0  0
   14.2616   -8.3181    0.0000 C   0  0
   14.2543   -9.8181    0.0000 C   0  0
   15.5496  -10.5745    0.0000 C   0  0
   16.8523   -9.8309    0.0000 O   0  0
   16.8597   -8.3310    0.0000 C   0  0
   15.5644   -7.5746    0.0000 C   0  0
   11.6895   -3.7984    0.0000 C   0  0
   10.3941   -3.0421    0.0000 C   0  0
   12.9914   -3.0517    0.0000 N   0  3
   12.9966   -1.5517    0.0000 O   0  0
   14.2880   -3.8058    0.0000 O   0  5
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 36 45  1  0
 45 46  2  0
 46 33  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 26 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 55  1  0
 59 60  2  0
 60 52  1  0
 50 61  2  0
 61 23  1  0
M  CHG  2  47   1  49  -1
M  END
> <name>
CCI_2022

> <id>
31197

> <plate>
HYCPK24641

> <well>
B16

> <supplier_cmpd_name>
Venetoclax

> <ctcr_id>
2664

> <supplier_cmpd_id>
HY-15531

> <smiles>
CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+](=O)[O-])c(Oc7cnc8[nH]ccc8c7)c4

> <pd_targets>
{BCL2,BCL2L1,BCL2L2,MCL1}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Nucleotide-binding domain","le
ucine rich repeat containing receptor (NLR) signaling pathways","FLT3 signaling in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interle
ukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{HY-15531,HY15531,QC-11704,QC11704,Venetoclax,ABT-199,ABT199,1257044-40-8,1257044408,Venclexta,GDC-0199,GDC0199,"ABT 199",UNII-N54AIC43PW,UNIIN54AIC43PW,"GDC 0199",RG7601,"Venetoclax; Abt-199","Veneto
clax; Abt199","Venetoclax (ABT199)",RG-7601,N54AIC43PW,"ABT-199 (GDC-0199)","ABT199 (GDC0199)","Venetoclax (ABT-199)",venclyxto,BDBM189459,T2119,766270,16233,S8048}

> <pdid>
PD003393

> <targets>
{Bcl-2,Autophagy,Bcl-2 Family}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{49846579}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -2.1080   -7.6698    0.0000 C   0  0
   -1.8348   -6.1949    0.0000 N   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  7  2  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
31198

> <plate>
HYCPK24638

> <well>
N16

> <supplier_cmpd_name>
SCH900776

> <ctcr_id>
7728

> <supplier_cmpd_id>
HY-15532

> <smiles>
Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)C4CCCNC4

> <pd_targets>
{CHEK1,CDK2,CCNA1,CCNA2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","CAMK protein kinase CAMK1 family","CMGC protein kinase CDK family","CAMK protein kinase CHK1 subfamily","CMGC p
rotein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","
CHK1 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Homology Directed Repair","Generic Transcription Pathway","HDR through Homologous Re
combination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Homologous DNA Pairing and Strand E
xchange","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{CDK2,CHEK1}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{9149463,891494-63-6,891494636,SCH900776,"SCH 900776",SCH-900776,"MK-8776 (SCH 900776)","MK8776 (SCH 900776)",UNII-K2ZSF0992C,UNIIK2ZSF0992C,K2ZSF0992C,CHEMBL2386889,"MK-8776 (SCH-900776)","MK8776 (SC
H900776)","SCH900776 S-isomer","SCH900776 Sisomer",C15H18BrN7,cc-660,cc660,SCHEMBL2408669,AOB2809,DTXSID00237551,EX-A141,EXA141,SYN1173,ABP000983,BDBM504,T3700,T2517,S2735,MK-8776}

> <pdid>
PD010691

> <targets>
{Chk,CDK,"Checkpoint Kinase (Chk)"}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{46239015}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -2.1080   -7.6698    0.0000 C   0  0
   -1.8348   -6.1949    0.0000 N   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  7  2  0
 17 10  1  0
 18 15  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
31199

> <plate>
HYCPK24634

> <well>
F5

> <supplier_cmpd_name>
SCH900776 (S-isomer)

> <ctcr_id>
15981

> <supplier_cmpd_id>
HY-15532B

> <smiles>
Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[C@H]4CCCNC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MK-8776 S-isomer",HY-15532B,"SCH900776 (S-isomer)","SCH900776 (S-isomer)"}

> <pdid>
PD010691

> <targets>
{Chk,CDK,Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 F   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 N   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -9.0911   -3.7570    0.0000 C   0  0
  -10.4965   -3.3474    0.0000 C   0  0
  -10.8802   -4.7976    0.0000 O   0  0
   -9.4300   -5.1812    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 32  1  0
M  END
> <name>
CCI_2022

> <id>
31200

> <plate>
HYCPK24633

> <well>
B10

> <supplier_cmpd_name>
LY 3000328

> <ctcr_id>
13900

> <supplier_cmpd_id>
HY-15533

> <smiles>
CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15533,"LY 3000328","LY 3000328"}

> <pdid>
PD062548

> <targets>
{Cathepsin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    4.0497   -4.4250    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  6  1  0
 15 16  1  0
 16  4  1  0
M  END
> <name>
CCI_2022

> <id>
31201

> <plate>
HYCPK24646

> <well>
E19

> <supplier_cmpd_name>
DMAT

> <ctcr_id>
15906

> <supplier_cmpd_id>
HY-15535

> <smiles>
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CK2 Inhibitor","Casein kinase II Inhibitor",HY-15535,DMAT,DMAT}

> <pdid>
PD002760

> <targets>
{Casein Kinase}

> <classes>
{Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
   -0.0361   -2.9805    0.0000 C   0  0
    1.2626   -2.2300    0.0000 N   0  0
    2.5617   -2.9798    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8448    0.8292    0.0000 O   0  0
   -3.5948    2.1283    0.0000 C   0  0
   -2.8448    3.4273    0.0000 C   0  0
   -1.3448    3.4273    0.0000 C   0  0
   -0.5948    2.1283    0.0000 C   0  0
    0.8719    2.4394    0.0000 N   0  0
    1.0287    3.9312    0.0000 C   0  0
    2.2417    4.8117    0.0000 C   0  0
    2.0849    6.3035    0.0000 C   0  0
    0.7145    6.9136    0.0000 C   0  0
    0.5577    8.4053    0.0000 F   0  0
   -0.4990    6.0319    0.0000 C   0  0
   -0.3416    4.5412    0.0000 C   0  0
    2.5629    0.0216    0.0000 C   0  0
    3.8799   -0.6963    0.0000 C   0  0
    5.1602    0.0853    0.0000 C   0  0
    5.1235    1.5848    0.0000 C   0  0
    3.8064    2.3028    0.0000 C   0  0
    2.5262    1.5212    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 13  1  0
 22 16  1  0
  4 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
31202

> <plate>
HYCPK24637

> <well>
K7

> <supplier_cmpd_name>
Cebranopadol

> <ctcr_id>
14736

> <supplier_cmpd_id>
HY-15536

> <smiles>
CN(C)[C@@]1(CC[C@]2(CC1)OCCc3c2[nH]c4ccc(F)cc34)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GRT6005,HY-15536,Cebranopadol,Cebranopadol}

> <pdid>
PD050135

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   12.3956  -12.5957    0.0000 N   0  0
   11.5186  -13.8126    0.0000 C   0  0
   12.1344  -15.1804    0.0000 N   0  0
   10.0255  -13.6609    0.0000 N   0  0
    9.4104  -12.2948    0.0000 C   0  0
    7.9425  -11.9859    0.0000 N   0  0
    7.8016  -10.5053    0.0000 C   0  0
    6.5019   -9.7549    0.0000 C   0  0
    6.5009   -8.2541    0.0000 S   0  0
    5.2012   -7.5037    0.0000 C   0  0
    5.2002   -6.0029    0.0000 C   0  0
    3.9005   -5.2525    0.0000 N   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.1518   -9.8815    0.0000 C   0  0
   10.1577  -10.9942    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
  7 25  2  0
 25 26  1  0
 26  5  1  0
M  END
> <name>
CCI_2022

> <id>
31203

> <plate>
HYCPK24640

> <well>
E12

> <supplier_cmpd_name>
Ebrotidine

> <ctcr_id>
15145

> <supplier_cmpd_id>
HY-15538

> <smiles>
NC(=N)Nc1nc(CSCCN\C=N\S(=O)(=O)c2ccc(Br)cc2)cs1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FI3542,HY-15538,Ebrotidine,Ebrotidine}

> <pdid>
PD072413

> <targets>
{Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
   10.2559   -5.2436    0.0000 C   0  0
    8.7644   -5.4025    0.0000 N   0  0
    7.8797   -4.1902    0.0000 C   0  0
    8.4874   -2.8188    0.0000 S   0  0
    6.3873   -4.3492    0.0000 N   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 S   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
31204

> <plate>
HYCPK24640

> <well>
P7

> <supplier_cmpd_name>
Metiamide

> <ctcr_id>
15264

> <supplier_cmpd_id>
HY-15540

> <smiles>
CNC(=S)NCCSCc1[nH]cnc1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SK&F 92058",HY-15540,Metiamide,Metiamide}

> <pdid>

> <targets>
{Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    4.8817   -2.5602    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -3.8874    0.7388    0.0000 O   0  0
   -6.4859    0.7245    0.0000 C   0  0
   -6.4808   -0.7756    0.0000 C   0  0
   -7.7772   -1.5301    0.0000 C   0  0
   -9.0789   -0.7846    0.0000 C   0  0
  -10.3775   -1.5369    0.0000 O   0  0
  -11.6788   -0.7892    0.0000 C   0  0
  -12.9775   -1.5414    0.0000 C   0  0
  -14.2788   -0.7937    0.0000 N   0  0
  -15.5779   -1.5437    0.0000 C   0  0
  -16.8770   -0.7937    0.0000 C   0  0
  -16.8770    0.7063    0.0000 O   0  0
  -15.5780    1.4563    0.0000 C   0  0
  -14.2789    0.7064    0.0000 C   0  0
   -9.0841    0.7154    0.0000 C   0  0
   -7.7877    1.4699    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4399    0.0000 N   0  0
    4.4674   -5.8782    0.0000 O   0  0
    3.2310   -6.7275    0.0000 N   0  0
    2.0412   -5.8141    0.0000 C   0  0
    0.6002   -6.2308    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 19 29  1  0
 29 30  2  0
 30 16  1  0
 12 31  2  0
 31  8  1  0
  6 32  2  0
 32 33  1  0
 33 34  2  0
 34  4  1  0
 34 35  1  0
 35 36  2  0
 36  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 37  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
31205

> <plate>
HYCPK24642

> <well>
M16

> <supplier_cmpd_name>
GSK269962A

> <ctcr_id>
2700

> <supplier_cmpd_id>
HY-15556

> <smiles>
CCn1c2cc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)ncc2nc1c6nonc6N

> <pd_targets>
{STK17A,CDC42BPA,RPS6KA5,PRKD2,SRPK1,MKNK2,TSSK1B,HIPK2,MARK2,PRKCD,AURKA,DAPK3,PKN2,PRKCI,HIPK4,AKT2,GSK3A,ROCK2,ROCK1,PRKG1,MARK3,SGK2,SLK,FLT4,AKT1,AKT3,RPS6KA1,PLK4,PRKX,PRKD3,PRKACA,MAP4K5,CDK2,R
PS6KA3,PIM3,FLT3,CDC7,PRKCG,PIM1,CLK4,PRKCZ,LCK,AURKB,PRKG2,RPS6KB1,CAMK2B,GSK3B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","AGC protein kinase group","CMGC protein kinase group","Other protein kinase group","STE protein kinase group","TK protein kinase group","CA
MK protein kinase DAPK family","AGC protein kinase DMPK family","AGC protein kinase RSK family","CAMK protein kinase PKD family","CMGC protein kinase SRPK family","CAMK protein kinase MAPKAPK family",
"CAMK protein kinase TSSK family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK1 family","AGC protein kinase PKC family","Other protein kinase AUR family","AGC protein kinase PKN family"
,"AGC protein kinase AKT family","CMGC protein kinase GSK family","AGC protein kinase PKG family","AGC protein kinase SGK family","STE protein kinase STE20 family","Tyrosine protein kinase VEGFR famil
y","Other protein kinase PLK family","AGC protein kinase PKA family","CMGC protein kinase CDK family","CAMK protein kinase PIM family","Tyrosine protein kinase PDGFR family","Other protein kinase CDC7
 family","CMGC protein kinase CLK family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK2 family","AGC protein kinase GEK subfamily","AGC protein kinase MSK subfamily","CAMK protein ki
nase MNK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinase ROCK 
subfamily","STE protein kinase SLK subfamily","AGC protein kinase RSK subfamily","STE protein kinase KHS subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase PKC alpha subfamily","AGC p
rotein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK fami
lies","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Death-associated kinase (DAPK) family","DMPK family","RSK family","Protein kinase D (PKD) family","SRPK f
amily","MAPK-Activated Protein Kinase (MAPKAPK) family","Testis specific kinase (TSSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family"
,"Protein kinase C (PKC) family","Other protein kinases","Protein kinase N (PKN) family","Akt (Protein kinase B","PKB) family","Glycogen synthase kinase (GSK) family","Protein kinase G (PKG) family","
SGK family","STE20 family","TK: Tyrosine kinase","Protein kinase A (PKA) family","Cyclin-dependent kinase (CDK) family","PIM family","CLK family","CAMK2 family","GEK subfamily","MSK subfamily","MKN su
bfamily","HIPK subfamily","MARK subfamily","Delta subfamily","Aurora kinase (Aur) family","Iota subfamily","GSK subfamily","Rho kinase","SLK subfamily","Receptor tyrosine kinases (RTKs)","RSK subfamil
y","Polo-like kinase (PLK) family","KHS subfamily","CDK1 subfamily","CDC7 family","Alpha subfamily","Non-receptor tyrosine kinases (nRTKs)","p70 subfamily","Type IV RTKs: VEGF (vascular endothelial gr
owth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Signal Transduction","Programmed Cell Death",Disease,"Developmental Biology",Hemostasis,"Transport of small molecules","Cell Cycle","Neur
onal System","Innate Immune System","Metabolism of lipids","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Apoptosis,"Signaling by Rho GTPases","Death Receptor Signall
ing","Signaling by Receptor Tyrosine Kinases","Infectious disease","Nervous system development","Platelet homeostasis","Diseases of signal transduction by growth factor receptors and second messengers
","Ion channel transport",Mitotic,"Transmission across Chemical Synapses","Signaling by Nuclear Receptors","MAPK family signaling cascades","MTOR signalling","Toll-like Receptor Cascades","Sphingolipi
d metabolism","Generic Transcription Pathway","DAG and IP3 signaling","Caspase activation via extrinsic apoptotic signalling pathway","RHO GTPase Effectors","p75 NTR receptor-mediated signalling","Sig
naling by Insulin receptor","SARS-CoV Infections","Axon guidance","Nitric oxide stimulates guanylate cyclase","Oncogenic MAPK signaling","Stimuli-sensing channels","Signaling by VEGF","Mitotic G2-G2/M
 phases","Leishmania infection","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","FLT3 signaling in disease","ESR-mediated signaling","HIV Infec
tion","M Phase","MAPK1/MAPK3 signaling","mTORC1-mediated signalling","Toll Like Receptor 5 (TLR5) Cascade","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53","CaM pathway","Caspa
se activation via Dependence Receptors in the absence of ligand","RHO GTPases activate PKNs","p75NTR signals via NF-kB","Insulin receptor signalling cascade","SARS-CoV-1 Infection","Semaphorin interac
tions","cGMP effects","Signaling by RAS mutants","VEGF ligand-receptor interactions","G2/M Transition","Leishmania parasite growth and survival","G1/S Transition","Glutamate binding","activation of AM
PA receptors and synaptic plasticity","Signaling by FLT3 ITD and TKD mutants","Extra-nuclear estrogen signaling","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","RAF/MAP kinase cas
cade","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Calmodulin induced events","p75NTR recruits signalling complexe
s","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","Sema4D in semaphorin signaling","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerizat
ion","Centrosome maturation","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Trafficking of AMPA receptors","STAT5 activation downstre
am of FLT3 ITD mutants","Estrogen-stimulated signaling through PRKCZ","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","RAS processing","Post NMDA receptor activation
 events","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade","Replication of the SARS-CoV-1 genome","Sema4D induced cell migration and growth-cone collapse","R
egulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","ADORA2B mediated anti-inflammatory cytokines production","Traffic
king of GluR2-containing AMPA receptors","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","CREB1 phosphorylation throu
gh NMDA receptor-mediated activation of RAS signaling","MAPK targets/ Nuclear events mediated by MAP kinases","PKB-mediated events","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosom
es","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA receptor","CREB phosphorylation","PDE3B signalling"}

> <broad_targets>
{ROCK1,ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{GSK269962A,850664-21-0,850664210,GSK269962,"GSK 269962",GSK-269962A,"GSK 269962A","Aminofurazanyl-azabenzimidazole 6n","Aminofurazanylazabenzimidazole 6n",925213-63-4,925213634,"850664-21-0 (free bas
e)","850664210 (free base)","CID 16095342",Kinome_3843,Kinome3843,Kinome-3843,"Kinome 3843",MLS006010261,"ROCK inhibitor GS269962A",CHEMBL220241,GTPL8037,SCHEM,T3518,nan}

> <pdid>
PD003281

> <targets>
{ROCK,ROCK1,"ROCK-1/-2 Inhibitor"}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{16095342}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    6.4900   -5.2616    0.0000 C   0  0
    5.1886   -6.0075    0.0000 C   0  0
    5.1838   -7.5075    0.0000 C   0  0
    3.8824   -8.2533    0.0000 O   0  0
    2.5858   -7.4992    0.0000 C   0  0
    2.5905   -5.9992    0.0000 C   0  0
    3.8919   -5.2532    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4968   -0.7536    0.0000 C   0  0
    7.8815   -0.6869    0.0000 C   0  0
    7.1316   -1.9860    0.0000 C   0  0
    6.4969    0.7472    0.0000 S   0  0
    7.7956    1.4979    0.0000 O   0  0
    6.4964    2.2472    0.0000 O   0  0
    5.1977    1.4969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  1  0
 22 18  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
 23 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
31206

> <plate>
HYCPK24643

> <well>
H22

> <supplier_cmpd_name>
AZ20

> <ctcr_id>
4772

> <supplier_cmpd_id>
HY-15557

> <smiles>
CC1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C

> <pd_targets>
{PIK3CA,MTOR,KCNH2,ATR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Lipid modifying kinases",Atypical,"Potassium channels",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidy
l inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","FRAP subfamily","ATR subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Muscle contraction","DNA Repair","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cardi
ac conduction","DNA Double-Strand Break Repair","Signaling by FGFR in disease","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Homology Directed Repair","Signaling by FGFR1 in diseas
e","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","FGFR1 mutant receptor activation","Regulation of TP53 Activity","HDR through Homo
logous Recombination (HRR)","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATR,MTOR}

> <broad_moa>
{"ATR kinase inhibitor"}

> <synonyms>
{HMS3652P18,HMS3672M21,HMS3750K17,BCP09895,AKOS026750283,AK175518,DA-35313,DA35313,T1958,S7050,AZ20}

> <pdid>
PD010639

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{75184787}

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    3.6493   -9.7169    0.0000 C   0  0
    4.4967   -8.4792    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2060    3.2901    0.0000 C   0  0
   -4.9580    4.5880    0.0000 C   0  0
   -6.4580    4.5856    0.0000 C   0  0
   -7.2060    3.2853    0.0000 C   0  0
   -6.4539    1.9875    0.0000 C   0  0
   -4.9539    1.9899    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -8.7067    3.2830    0.0000 N   0  0
   -9.4609    4.5796    0.0000 C   0  0
  -10.9609    4.5748    0.0000 C   0  0
  -11.7068    3.2734    0.0000 N   0  0
  -13.2068    3.2686    0.0000 C   0  0
  -10.9527    1.9768    0.0000 C   0  0
   -9.4527    1.9815    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 18  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
31207

> <plate>
HYCPK24634

> <well>
F7

> <supplier_cmpd_name>
HOE 32021

> <ctcr_id>
14124

> <supplier_cmpd_id>
HY-15562

> <smiles>
COc1ccc(cc1)c2nc3ccc(cc3[nH]2)c4nc5ccc(cc5[nH]4)N6CCN(C)CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15562,"HOE 32021","HOE 32021"}

> <pdid>
PD101498

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -6.5043    5.2392    0.0000 C   0  0
   -7.8071    5.9826    0.0000 C   0  0
   -7.8146    7.4826    0.0000 C   0  0
   -6.5194    8.2391    0.0000 C   0  0
   -5.2166    7.4957    0.0000 C   0  0
   -3.9214    8.2523    0.0000 F   0  0
   -9.1181    8.2264    0.0000 S   0  0
  -10.4139    7.4707    0.0000 O   0  0
   -9.1252    9.7264    0.0000 O   0  0
  -10.4206    8.9705    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3011    3.7503    0.0000 N   0  3
   -0.0019    3.0006    0.0000 O   0  0
   -1.3010    5.2503    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 24 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 19 32  2  0
 32 15  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
M  CHG  2  33   1  35  -1
M  END
> <name>
CCI_2022

> <id>
31208

> <plate>
HYCPK24637

> <well>
M11

> <supplier_cmpd_name>
AR 231453

> <ctcr_id>
14746

> <supplier_cmpd_id>
HY-15564

> <smiles>
CC(C)c1noc(n1)C2CCN(CC2)c3ncnc(Nc4ccc(cc4F)S(=O)(=O)C)c3[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15564,"AR 231453","AR 231453"}

> <pdid>
PD012557

> <targets>
{GPR119}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    9.0905    0.7779    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -6.7561   -0.5950    0.0000 C   0  0
   -8.1965   -0.1732    0.0000 S   0  0
   -8.5521    1.2841    0.0000 O   0  0
   -9.2810   -1.2094    0.0000 O   0  0
   -9.6362    0.2477    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -4.6067   -3.9313    0.0000 F   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    7.7802    3.0220    0.0000 O   0  0
    9.0758    3.7795    0.0000 C   0  0
    9.0685    5.2795    0.0000 C   0  0
   10.3787    3.0363    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 20 25  1  0
 25 26  2  0
 26 17  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29  3  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
31209

> <plate>
HYCPK24640

> <well>
F10

> <supplier_cmpd_name>
APD668

> <ctcr_id>
11705

> <supplier_cmpd_id>
HY-15565

> <smiles>
O=C(N1CCC(Oc2ncnc3c2cnn3c2ccc(S(=O)(=O)C)cc2F)CC1)OC(C)C

> <pd_targets>
{GPR119,CYP2C9,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Pota
ssium channels","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Voltage-gated potassium channel","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Orphan and other 7TM receptors","CYP2 family: drug metabolising subset","Potassium chann
els","Class A Orphans","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Muscle contraction","Peptide hormone metabolism","Biological oxidations","Cardiac conduction","Incretin synthesis",secretion,"and inactivation","Phase I - Functio
nalization of compounds","Phase 3 - rapid repolarisation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD668,832714-46-2,832714462,"APD 668",APD-668,CHEMBL1775179,SCHEMBL389323,AOB6271,HMS3740O19,AMY10821,BCP10207,EX-A1795,EXA1795,BDBM50343442,MFCD12032117,s6746,ZINC68266967,AKOS026750346,CS-3252,CS3
252,SB16858,NCGC00386765-03,NCGC0038676503,DA-35323,DA35323,HY-15565,HY15565,"JNJ 28630368",JNJ-286303,JNJ286303,T2088}

> <pdid>
PD012556

> <targets>
{GPR119,Cytochrome P450,Potassium Channel}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{11705608}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
    5.1819    6.0161    0.0000 O   0  0
    5.1746    7.5169    0.0000 C   0  0
    6.4684    8.2760    0.0000 C   0  0
    6.4580    9.7759    0.0000 C   0  0
    5.1538   10.5169    0.0000 N   0  0
    3.8600    9.7579    0.0000 C   0  0
    3.8704    8.2580    0.0000 C   0  0
    5.1403   12.0177    0.0000 C   0  0
    6.4328   12.7789    0.0000 O   0  0
    3.8343   12.7572    0.0000 O   0  0
    3.8209   14.2580    0.0000 C   0  0
    2.5156   14.9971    0.0000 C   0  0
    5.1133   15.0192    0.0000 C   0  0
    5.1954    3.0153    0.0000 O   0  0
    6.4908    3.7717    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31210

> <plate>
HYCPK24637

> <well>
M5

> <supplier_cmpd_name>
APD597

> <ctcr_id>
11756

> <supplier_cmpd_id>
HY-15566

> <smiles>
Cc1c(ccc(n1)S(=O)(=O)C)Nc1c(c(ncn1)OC1CCN(CC1)C(=O)OC(C)C)OC

> <pd_targets>
{KCNH2,CYP2C9,GPR119}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Potassium channels","Cytochrome P450 family 2","Small molecule receptor (
family A GPCR)","Voltage-gated potassium channel","Cytochrome P450 family 2C","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 2C9"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Potassium channels","CYP2 family: drug metabolising subset","Orphan and other 7TM recept
ors","Voltage-gated potassium channels","Class A Orphans"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Metabolism of proteins","Cardiac conduction","Biological oxidations","Peptide hormone metabolism","Phase 3 - rapid repolarisation","Phase I - Functionalization of com
pounds","Incretin synthesis",secretion,"and inactivation","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD597,897732-93-3,897732933,ADP-597,ADP597,JNJ-38431055,JNJ38431055,UNII-345354O7AT,UNII345354O7AT,"APD597 (JNJ-38431055)","APD597 (JNJ38431055)",CHEMBL1951032,345354O7AT,APD597(JNJ-38431055),APD597
(JNJ38431055),"APD 597","JNJ 38431055",SCHEMBL386884,GTPL5727,DTXSID10237885,BCP17733,EX-A1213,EXA1213,BDBM50364559,ZINC38256220,AKO,T3176}

> <pdid>
PD048349

> <targets>
{GPR119}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{11691484}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   14.4671   -3.6675    0.0000 C   0  0
   13.4687   -4.7869    0.0000 C   0  0
   11.9990   -4.4827    0.0000 C   0  0
   11.0000   -5.6028    0.0000 C   0  0
    9.5303   -5.2986    0.0000 N   0  0
    8.5303   -6.4166    0.0000 C   0  0
    7.0621   -6.1095    0.0000 C   0  0
    6.5938   -4.6845    0.0000 C   0  0
    7.5939   -3.5665    0.0000 C   0  0
    9.0621   -3.8735    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.1885   -3.7539    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.3339    2.5831    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
31211

> <plate>
HYCPK24637

> <well>
N6

> <supplier_cmpd_name>
Piboserod

> <ctcr_id>
12053

> <supplier_cmpd_id>
HY-15574

> <smiles>
CCCCN1CCC(CC1)CNC(=O)c1c2n(CCCO2)c2ccccc12

> <pd_targets>
{HTR4,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors"}

> <broad_targets>
{HTR2B,HTR4}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Piboserod,152811-62-6,152811626,SB-207266,SB207266,UNII-4UQ3S81B25,UNII4UQ3S81B25,SB207256,4UQ3S81B25,"152811-62-6 (free base)","152811626 (free base)","SB 207266","Piboserod (INN:BAN)","Serotonin 5-
HT4 Receptor Antagonists","Serotonin 5HT4 Receptor Antagonists",SB207266(Piboserod),"Piboserod, SB-207266","Piboserod, SB207266",GTPL225,SCHEMBL467339,CHEMBL356359,T2278}

> <pdid>
PD008698

> <targets>
{5-HT4,5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{177336}

$$$$
CCI_2022
  SciTegic11012413012D

 41 40  0  0  1  0            999 V2000
    5.2029    1.4978    0.0000 C   0  0
    3.9026    0.7500    0.0000 N   0  0
    3.8990   -0.7508    0.0000 C   0  0  2  0  0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 O   0  0
    6.4990   -0.7516    0.0000 N   0  0
    7.7988   -1.5020    0.0000 C   0  0  2  0  0  0
    9.0990   -0.7525    0.0000 C   0  0
    9.0995    0.7475    0.0000 O   0  0
   10.3987   -1.5029    0.0000 N   0  0
   10.3983   -3.0029    0.0000 C   0  0
   11.6990   -0.7533    0.0000 C   0  0  2  0  0  0
   12.9987   -1.5037    0.0000 C   0  0
   14.2989   -0.7541    0.0000 C   0  0
   14.2994    0.7459    0.0000 C   0  0
   15.5987   -1.5045    0.0000 C   0  0
   16.8982   -0.7553    0.0000 O   0  0
   15.5982   -3.0045    0.0000 O   0  0
   11.7025    0.7476    0.0000 C   0  0
   13.0029    1.4953    0.0000 C   0  0
   10.4050    1.5002    0.0000 C   0  0
    7.8014   -3.0029    0.0000 C   0  0
    9.1012   -3.7514    0.0000 C   0  0
    7.8033   -4.5029    0.0000 C   0  0
    6.5034   -3.7547    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   20.6989    0.3735    0.0000 O   0  0
   20.6989   -1.1265    0.0000 C   0  0
   19.3996   -1.8761    0.0000 O   0  0
   21.9989   -1.8765    0.0000 C   0  0
   23.2982   -1.1269    0.0000 F   0  0
   23.2978   -2.6267    0.0000 F   0  0
   21.9989   -3.3765    0.0000 F   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  1
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  3 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
CCI_2022

> <id>
31212

> <plate>
HYCPK24642

> <well>
F21

> <supplier_cmpd_name>
Taltobulin (trifluoroacetate)

> <ctcr_id>
15401

> <supplier_cmpd_id>
HY-15584A

> <smiles>
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(/C)\C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HTI-286 trifluoroacetate","SPA-110 trifluoroacetate",HY-15584A,"Taltobulin (trifluoroacetate)","Taltobulin (trifluoroacetate)"}

> <pdid>
PD016647

> <targets>
{ADC Cytotoxin,Apoptosis,Microtubule/Tubulin}

> <classes>
{Antibody-drug Conjugate/ADC Related,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 54  0  0  0  0            999 V2000
   19.2995   -3.4848    0.0000 O   0  5
   -6.5147   -2.0004    0.0000 C   0  0
   -5.9534   -3.3914    0.0000 O   0  0
   -4.4674   -3.6019    0.0000 C   0  0
   -3.9042   -4.9921    0.0000 C   0  0
   -2.4186   -5.1995    0.0000 C   0  0
   -1.4951   -4.0161    0.0000 C   0  0
   -2.0583   -2.6258    0.0000 C   0  0
   -1.3226   -1.3187    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 N   0  0
   -0.0570   -4.4425    0.0000 C   0  0
    0.7972   -6.0449    0.0000 C   0  0
    0.0410   -7.3412    0.0000 C   0  0
   -1.4571   -7.3727    0.0000 C   0  0
   -2.1795   -8.6872    0.0000 C   0  0
   -1.4023   -9.9702    0.0000 C   0  0
    0.0974   -9.9385    0.0000 C   0  0
    0.8198   -8.6239    0.0000 C   0  0
    2.6010   -6.0000    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    5.1990   -6.0000    0.0000 C   0  0
    5.2000   -4.5000    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0
    6.5000   -3.7500    0.0000 C   0  0
    7.7989   -4.5002    0.0000 O   0  0
    6.5000   -2.2500    0.0000 N   0  0
    7.8000   -1.5000    0.0000 S   0  0
    9.0811   -0.7198    0.0000 O   0  0
    7.7646   -2.9996    0.0000 O   0  0
    7.8000    0.0000    0.0000 N   0  0
    9.0989    0.7502    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 O   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0011    3.0002    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
   -3.5451   -2.4190    0.0000 C   0  0
   11.6003   -4.6097    0.0000 C   0  0
   12.8996   -3.8602    0.0000 N   0  3
   12.8996   -2.3602    0.0000 C   0  0
   11.6006   -3.1100    0.0000 C   0  0
   14.1995   -4.6102    0.0000 C   0  0
   15.4995   -3.8602    0.0000 C   0  0
   16.7988   -4.6097    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 10  1  0
 42 43  2  0
  8 44  2  0
 44  4  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   1  -1  46   1
M  END
> <name>
CCI_2022

> <id>
31213

> <plate>
HYCPK24636

> <well>
G10

> <supplier_cmpd_name>
TMC647055 (Choline salt)

> <ctcr_id>
14520

> <supplier_cmpd_id>
HY-15591A

> <smiles>
[OH-].COc1ccc2c(C=C3Cn4c2c(C5CCCCC5)c6ccc(cc46)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C3=O)c1.C[N+](C)(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15591A,"TMC647055 (Choline salt)","TMC647055 (Choline salt)"}

> <pdid>
PD058921

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
   -3.1981   -2.5320    0.0000 C   0  0
   -4.6859   -2.7233    0.0000 C   0  0
   -5.5950   -1.5302    0.0000 C   0  0
   -5.2654   -4.1077    0.0000 N   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -6.7537   -4.3007    0.0000 C   0  0
   -7.8926   -3.3810    0.0000 C   0  0
   -8.8056   -4.5711    0.0000 C   0  0
  -10.2871   -4.7696    0.0000 C   0  0
  -10.8593   -6.1571    0.0000 C   0  0
  -12.3468   -6.3563    0.0000 C   0  0
  -13.0407   -7.6718    0.0000 N   0  0
  -14.5147   -7.3985    0.0000 C   0  0
  -15.7046   -8.3119    0.0000 C   0  0
  -17.0905   -7.7381    0.0000 C   0  0
  -17.2866   -6.2510    0.0000 C   0  0
  -16.0967   -5.3376    0.0000 C   0  0
  -14.7108   -5.9114    0.0000 C   0  0
  -13.3579   -5.2655    0.0000 N   0  0
  -18.6733   -5.6769    0.0000 C   0  0
  -19.8637   -6.5895    0.0000 C   0  0
  -18.8688   -4.1897    0.0000 C   0  0
  -20.0589   -5.1024    0.0000 C   0  0
   -7.6155   -5.4841    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 16  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 28  1  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 25 41  1  0
 41 23  1  0
M  END
> <name>
CCI_2022

> <id>
31214

> <plate>
HYCPK24642

> <well>
N14

> <supplier_cmpd_name>
Pinometostat

> <ctcr_id>
2654

> <supplier_cmpd_id>
HY-15593

> <smiles>
CC(C)N(CC1OC(C(O)C1O)n2cnc3c(N)ncnc23)C4CC(CCc5nc6ccc(cc6[nH]5)C(C)(C)C)C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{DOT1L}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{SCHEMBL16099758,SCHEMBL16100246,HMS3652H20,HMS3747C11,BCP07426,AKOS032947276,AK546533,FT-0696827,FT0696827,"EPZ-5676; EPZ 5676;EPZ5676","EPZ5676; EPZ 5676;EPZ5676",T3099,S7062,Pinometostat,EPZ5676}

> <pdid>
PD013052

> <targets>
{"Histone Methyltransferase"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{76518457}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9013   -3.7490    0.0000 C   0  0
   -1.3034   -3.7531    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    6.4971    0.7567    0.0000 C   0  0
    7.7950    1.5087    0.0000 C   0  0
    7.7926    3.0087    0.0000 C   0  0
    6.4923    3.7567    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    1.2962    3.7484    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    6.4930    5.2575    0.0000 C   0  0
    7.7919    6.0077    0.0000 C   0  0
    5.1941    6.0077    0.0000 C   0  0
    9.0904    3.7608    0.0000 O   0  0
    9.0952    0.7608    0.0000 O   0  0
    3.9015   -0.7475    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  6  1  0
 13 14  1  0
 14  2  1  0
 14 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
  3 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 26 27  1  0
 27 28  2  3
 28 19  1  0
 28 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 24 34  1  0
 23 35  1  0
 20 36  1  0
M  END
> <name>
CCI_2022

> <id>
31215

> <plate>
HYCPK24646

> <well>
C13

> <supplier_cmpd_name>
Salinomycin

> <ctcr_id>
7817

> <supplier_cmpd_id>
HY-15597

> <smiles>
CC1=C(C(=O)C2=CC(=O)C(=O)C(=C2C1=O)C(C)C)C3=C(C4=CC(=C(C(=C4C(=C3C)O)C(C)C)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Apogossypolone,886578-07-0,886578070,"Apogossypolone (ApoG2)",CHEMBL1272170,SCHEMBL1890983,DTXSID40469551,BDBM142745,ZINC43130142,"US8937193, 6a",A16314,S2352,Salinomycin}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135513044}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -7.7957   -2.9829    0.0000 C   0  0
   -7.7884   -1.4821    0.0000 N   0  0
   -8.9959   -0.6139    0.0000 C   0  0
   -8.5225    0.8095    0.0000 C   0  0
   -7.0226    0.7991    0.0000 C   0  0
   -6.5689   -0.6307    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 21 28  2  0
 28 17  1  0
 15 29  1  0
 29 10  1  0
 29 30  2  0
 30  6  1  0
M  END
> <name>
CCI_2022

> <id>
31216

> <plate>
HYCPK24637

> <well>
N8

> <supplier_cmpd_name>
Vesatolimod

> <ctcr_id>
4346

> <supplier_cmpd_id>
HY-15601

> <smiles>
CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1

> <pd_targets>
{TLR7,TLR8}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade","MyD88 dependent cascade initiated on endosome","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation"}

> <broad_targets>
{TLR7}

> <broad_moa>
{"toll-like receptor agonist"}

> <synonyms>
{S962,GS-9620,GS9620,Vesatolimod,1228585-88-3,1228585883,UNII-O8M467C50G,UNIIO8M467C50G,"GS 9620",CHEMBL2424780,O8M467C50G,"Vesatolimod (INN)","Vesatolimod (USAN/INN)","Vesatolimod (USAN:INN)",SCHEMBL
10083191,DTXSID40153741,HMS3750I03,AMY41043,AOB87720,BCP08305,EX-A2065,EXA2065,BDBM5044,T6846,S7221}

> <pdid>
PD012550

> <targets>
{Others,Apoptosis,HBV,HCV,HIV,Toll-like Receptor (TLR)}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{46241268}

$$$$
CCI_2022
  SciTegic11012413012D

 75 83  0  0  1  0            999 V2000
   13.9681   -4.0704    0.0000 C   0  0
   12.5828   -3.4951    0.0000 O   0  0
   11.3907   -4.4070    0.0000 C   0  0
   11.5847   -5.8944    0.0000 O   0  0
   10.0047   -3.8314    0.0000 N   0  0
    8.8126   -4.7432    0.0000 C   0  0  1  0  0  0
    9.0036   -6.2318    0.0000 C   0  0
    7.8112   -7.1418    0.0000 C   0  0
   10.3877   -6.8099    0.0000 C   0  0
    7.4265   -4.1676    0.0000 C   0  0
    7.2325   -2.6802    0.0000 O   0  0
    6.2365   -5.0779    0.0000 N   0  0
    6.2662   -6.5598    0.0000 C   0  0
    4.8668   -7.0842    0.0000 C   0  0
    3.7838   -8.1353    0.0000 C   0  0
    5.2274   -8.5362    0.0000 C   0  0
    3.9467   -5.8897    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0  1  0  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.7073    1.5263    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -4.1965   -1.5035    0.0000 F   0  0
   -1.7045   -2.3131    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.1999    1.6832    0.0000 C   0  0
   -7.8123    3.0526    0.0000 C   0  0
   -9.3043    3.2070    0.0000 C   0  0
  -10.1840    1.9920    0.0000 C   0  0
  -11.6748    1.8332    0.0000 N   0  0
  -11.9843    0.3655    0.0000 C   0  0
  -10.6841   -0.3824    0.0000 N   0  0
   -9.5718    0.6227    0.0000 C   0  0
   -8.0797    0.4683    0.0000 C   0  0
  -13.3544   -0.2471    0.0000 C   0  0  2  0  0  0
  -14.6445   -0.3802    0.0000 C   0  0  1  0  0  0
  -15.9096    0.1772    0.0000 C   0  0
  -16.7508   -0.9146    0.0000 C   0  0
  -15.5907   -1.4348    0.0000 C   0  0  2  0  0  0
  -14.9779   -2.6922    0.0000 C   0  0
  -14.1363   -1.2917    0.0000 N   0  0
  -13.3443   -2.5709    0.0000 C   0  0
  -11.8450   -2.5252    0.0000 O   0  0
  -14.0544   -3.8931    0.0000 C   0  0  1  0  0  0
  -13.2652   -5.1697    0.0000 N   0  0
  -13.9753   -6.4919    0.0000 C   0  0
  -15.4746   -6.5375    0.0000 O   0  0
  -13.1861   -7.7684    0.0000 O   0  0
  -13.8958   -9.0899    0.0000 C   0  0
  -15.5544   -3.9418    0.0000 C   0  0
  -16.2627   -5.2641    0.0000 C   0  0
  -16.3458   -2.6676    0.0000 C   0  0
   20.3688   -0.7896    0.0000 O   0  0
   20.3688   -2.2896    0.0000 C   0  0  1  0  0  0
   19.0688   -3.0396    0.0000 C   0  0  2  0  0  0
   19.0688   -4.5396    0.0000 O   0  0
   17.7689   -2.2896    0.0000 C   0  0
   16.4696   -3.0392    0.0000 O   0  0
   17.7689   -0.7896    0.0000 O   0  0
   21.6688   -3.0396    0.0000 C   0  0
   22.9681   -2.2900    0.0000 O   0  0
   21.6688   -4.5396    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 14  1  0
 14 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 27  1  0
 37 38  2  0
 38 24  1  0
 31 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 42  1  0
 46 47  2  0
 47 39  1  0
 48 44  1  1
 48 49  1  0
 49 50  1  6
 50 51  1  0
 52 51  1  1
 52 53  1  0
 53 49  1  0
 52 54  1  0
 54 48  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  1
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 57 63  1  0
 63 64  1  0
 63 65  1  0
 67 66  1  6
 67 68  1  0
 68 69  1  6
 68 70  1  0
 70 71  2  0
 70 72  1  0
 67 73  1  0
 73 74  2  0
 73 75  1  0
M  END
> <name>
CCI_2022

> <id>
31217

> <plate>
HYCPK24636

> <well>
I10

> <supplier_cmpd_name>
Ledipasvir (D-tartrate)

> <ctcr_id>
14540

> <supplier_cmpd_id>
HY-15602B

> <smiles>
COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c3ncc([nH]3)c4ccc5c6ccc(cc6C(F)(F)c5c4)c7ccc8nc([nH]c8c7)[C@@H]9[C@H]%10CC[C@H](C%10)N9C(=O)[C@@H](NC(=O)OC)C(C)C.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GS-5885 D-tartrate",HY-15602B,"Ledipasvir (D-tartrate)","Ledipasvir (D-tartrate)"}

> <pdid>

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 S   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -5.1519   -4.0729    0.0000 O   0  0
   -2.9152   -5.5365    0.0000 N   0  0
   -1.4469   -5.2297    0.0000 C   0  0
   -0.3297   -6.2307    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  2  0  0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8919   -5.2525    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
M  END
> <name>
CCI_2022

> <id>
31218

> <plate>
HYCPK24645

> <well>
N12

> <supplier_cmpd_name>
AZD1208

> <ctcr_id>
11440

> <supplier_cmpd_id>
HY-15604

> <smiles>
c1(c(cccc1/C=C/1\SC(=O)NC1=O)c1ccccc1)N1CCC[C@H](C1)N

> <pd_targets>
{PIM1,PIM3,PIM2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","FLT3 signaling in disease","Signaling by FLT3 ITD and TKD mutants","STAT5 activation downstream of FLT3 ITD
 mutants"}

> <broad_targets>
{PIM1,PIM2,PIM3}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{AZD1208,1204144-28-4,1204144284,AZD-1208,UNII-S98NFM1378,UNIIS98NFM1378,CHEMBL2048872,S98NFM1378,"AZD 1208",GTPL7698,SCHEMBL1580644,AOB87151,EX-A1804,EXA1804,2236AH,BDBM50387298,MFCD25976757,NSC77606
6,NSC799343,s7104,ZINC84670255,AKOS025404917,CCG-268400,CCG268400,CS-1668,CS1668,NSC-776066,NSC-799,NSC799,T2300}

> <pdid>
PD010621

> <targets>
{Pim,Pim1,Pim2,Pim3,Apoptosis,Autophagy}

> <classes>
{Chromatin/Epigenetic,JAK/STAT signaling,Apoptosis,Autophagy,JAK/STAT Signaling}

> <pubchem_cids>
{58423153}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 S   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2817   -2.2191    0.0000 C   0  0
   -3.9144   -2.2193    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4433   -1.8436    0.0000 C   0  0
    7.9354   -1.6891    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 10  1  0
 18 19  2  0
 19  7  1  0
  3 20  1  0
 20 21  3  0
M  END
> <name>
CCI_2022

> <id>
31219

> <plate>
HYCPK24634

> <well>
F9

> <supplier_cmpd_name>
Tanaproget

> <ctcr_id>
14125

> <supplier_cmpd_id>
HY-15606

> <smiles>
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSP-989,HY-15606,Tanaproget,Tanaproget}

> <pdid>
PD008716

> <targets>
{Progesterone Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    3.7990    1.5001    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
31220

> <plate>
HYCPK24637

> <well>
I10

> <supplier_cmpd_name>
MPTP (hydrochloride)

> <ctcr_id>
12142

> <supplier_cmpd_id>
HY-15608

> <smiles>
C1CC(=CCN1C)c1ccccc1.Cl

> <pd_targets>
{SLC18A2,MAOB}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Oxidoreductase,"SLC superfamily of solute carriers","SLC18 family of vesicular amine transporters"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Catecholamine turnover","SLC18 family of vesicular amine transporters"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Biological oxidations","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Dopamine Neurotransmitter Rel
ease Cycle","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PTPHYDROCHLORID,23007-85-4,23007854,"MPTP hydrochloride","1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine Hydrochloride","1Methyl4phenyl1,2,3,6tetrahydropyridine Hydrochloride","MPTP (hydrochloride)","M
PTP HCl","Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride","Pyridine, 1,2,3,6tetrahydro1methyl4phenyl, hydrochloride",UNII-5O1K9K2EZM,UNII5O1K9K2EZM,5O1K9K2EZM,1-Methyl-4-pheny,1Methyl4
pheny,T4081,MPTP-hydrochloride}

> <pdid>
PD033593

> <targets>
{Dopamine,Apoptosis,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Apoptosis,Neuronal Signaling}

> <pubchem_cids>
{161406}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.9095    2.9665    0.0000 C   0  0
   -4.4013    3.1233    0.0000 C   0  0
   -5.0114    1.7529    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 N   0  0
   -6.4914   -3.7570    0.0000 C   0  0
   -7.7917   -3.0093    0.0000 O   0  0
   -6.4892   -5.2579    0.0000 C   0  0
   -7.7856   -6.0124    0.0000 C   0  0
   -7.7804   -7.5124    0.0000 N   0  0
   -6.4788   -8.2579    0.0000 C   0  0
   -5.1824   -7.5034    0.0000 C   0  0
   -5.1876   -6.0034    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 11 22  2  0
 22 23  1  0
 23  5  1  0
 23 24  2  0
 24  2  1  0
M  END
> <name>
CCI_2022

> <id>
31221

> <plate>
HYCPK24637

> <well>
D20

> <supplier_cmpd_name>
SC144

> <ctcr_id>
2527

> <supplier_cmpd_id>
HY-15614

> <smiles>
Fc1ccc2n3cccc3c(NNC(=O)c4cnccn4)nc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{SC144,895158-95-9,895158959,SC-144,"N'-(7-fluoropyrrolo(1,2-a)quinoxalin-4-yl)pyrazine-2-carbohydrazidE","N'(7fluoropyrrolo(1,2a)quinoxalin4yl)pyrazine2carbohydrazidE","SC 144",C16H11FN6O,NSC711679,C
HEMBL225542,SCHEMBL1056733,HMS3653I07,BCP07574,ZINC1864285,2708AH,MFCD25976763,s7124,CCG-267725,CCG267725,CS-4440,CS4440,NSC-711679,SB19792,T6207,S7124}

> <pdid>
PD010612

> <targets>
{Others,Apoptosis,Interleukin Related}

> <classes>
{Others,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{400169}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1984   -1.4978    0.0000 C   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -7.7988   -1.4910    0.0000 C   0  0
   -9.0952   -0.7365    0.0000 C   0  0
   -9.0900    0.7635    0.0000 C   0  0
   -7.7884    1.5090    0.0000 C   0  0
   -6.4920    0.7546    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 18 26  1  0
 26 27  1  0
 27 15  1  0
 16 28  1  0
 28  9  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
31222

> <plate>
HYCPK24640

> <well>
C12

> <supplier_cmpd_name>
TIC10

> <ctcr_id>
12995

> <supplier_cmpd_id>
HY-15615A

> <smiles>
CC1=CC=CC=C1CN1C2=NCCN2C2=C(CN(CC3=CC=CC=C3)CC2)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TNFSF10}

> <broad_moa>
{"AKT inhibitor","MAP kinase inhibitor"}

> <synonyms>
{1616632-77-9,1616632779,"ONC 201",ONC-201,ONC201,UNII-9U35A31JAI,UNII9U35A31JAI,9U35A31JAI,"ONC-201 (TIC-10)","ONC201 (TIC10)",MFCD28118993,"1616632-77-9 (free base)","1616632779 (free base)","Active
 isomer 2","TIC10 compound",GTPL9978,CHEMBL4297310,SCHEMBL16227974,AOB2892,EX-A669,EXA669,HMS3874G13,BCP14991,3388AH,HY-15615,HY15615,T7001,TIC10}

> <pdid>
PD012547

> <targets>
{Akt,Others}

> <classes>
{Others}

> <pubchem_cids>
{73777259}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    5.2007   -2.2289    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3303   -4.5744    0.0000 O   0  0
   -3.1497   -0.7220    0.0000 C   0  0
   -4.1718    0.3758    0.0000 S   0  0
   -3.5900   -2.1568    0.0000 N   0  0
   -5.0525   -2.4938    0.0000 C   0  0
   -5.4929   -3.9285    0.0000 C   0  0
   -6.9554   -4.2655    0.0000 C   0  0
   -7.3976   -5.6989    0.0000 C   0  0
   -8.8600   -6.0327    0.0000 C   0  0
   -9.8802   -4.9331    0.0000 C   0  0
  -11.3426   -5.2669    0.0000 Cl  0  0
   -9.4381   -3.4997    0.0000 C   0  0
   -7.9757   -3.1659    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
31223

> <plate>
HYCPK24640

> <well>
F6

> <supplier_cmpd_name>
Capsazepine

> <ctcr_id>
15161

> <supplier_cmpd_id>
HY-15640

> <smiles>
Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15640,Capsazepine,Capsazepine}

> <pdid>
PD002758

> <targets>
{Apoptosis,TRP Channel}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4988    0.0000 O   0  0
    3.9055    5.2465    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
CCI_2022

> <id>
31224

> <plate>
HYCPK24634

> <well>
F11

> <supplier_cmpd_name>
FG-2216

> <ctcr_id>
11740

> <supplier_cmpd_id>
HY-15641

> <smiles>
Clc1nc(c(O)c2c1cccc2)C(=O)NCC(=O)O

> <pd_targets>
{BBOX1,FTO,EGLN1,A085R}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Cellular responses to external stimuli","Metabolism of amino acids and derivatives","DNA Damage Reversal","Cellular responses to stress","Carnitine synthesis","Reversal of al
kylation damage by DNA dioxygenases","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN1,EGLN2,HIF1A}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{G221,FG-2216,FG2216,223387-75-5,223387755,N-((1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL)GLYCINE,N((1CHLORO4HYDROXYISOQUINOLIN3YL)CARBONYL)GLYCINE,UNII-RU921DS4Z5,UNIIRU921DS4Z5,CHEMBL426560,IOX3;YM
311,N-((1-Chloro-4-hydroxy-3-isoquinolinyl)carbonyl)glycine,N((1Chloro4hydroxy3isoquinolinyl)carbonyl)glycine,RU921DS4Z5,Glycine,N-((1-chloro-4-hydroxy-3-isoquinolinyl)carbonyl,N((1chloro4hydroxy3isoq
uinolinyl)carbonyl,T2445}

> <pdid>
PD004212

> <targets>
{PHD2,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolism,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6914666}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.0987    1.1254    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
31225

> <plate>
HYCPK24644

> <well>
K22

> <supplier_cmpd_name>
LY 303511 (hydrochloride)

> <ctcr_id>
16190

> <supplier_cmpd_id>
HY-15643A

> <smiles>
Cl.O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCNCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15643A,"LY 303511 (hydrochloride)","LY 303511 (hydrochloride)"}

> <pdid>
PD021713

> <targets>
{Potassium Channel,TNF Receptor}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1041   -2.6061    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
   -9.6042   -0.0081    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5937    4.6845    0.0000 C   0  0
   -7.0620    6.1095    0.0000 C   0  0
   -8.5303    6.4166    0.0000 C   0  0
   -9.5303    5.2986    0.0000 C   0  0
   -9.0621    3.8735    0.0000 C   0  0
   -7.5939    3.5665    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 21  1  0
 21  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
31226

> <plate>
HYCPK24642

> <well>
C19

> <supplier_cmpd_name>
BRD9539

> <ctcr_id>
15377

> <supplier_cmpd_id>
HY-15647

> <smiles>
OC(=O)c1ccc2c(c1)nc(NC(=O)c3ccccc3)n2CCCc4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15647,BRD9539,BRD9539}

> <pdid>
PD040273

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   13.8878    3.9882    0.0000 C   0  0
   12.9228    2.8399    0.0000 C   0  0
   11.4448    3.1007    0.0000 O   0  0
   10.4792    1.9517    0.0000 C   0  0
   10.9916    0.5420    0.0000 O   0  0
    9.0012    2.2125    0.0000 C   0  0
    8.0356    1.0636    0.0000 C   0  0
    6.5576    1.3244    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 N   0  0
    5.1442   -2.3838    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.6593   -3.7934    0.0000 C   0  0
    4.6985   -4.9453    0.0000 C   0  0
    5.2156   -6.3534    0.0000 C   0  0
    6.6936   -6.6096    0.0000 C   0  0
    7.6544   -5.4577    0.0000 C   0  0
    7.1373   -4.0497    0.0000 N   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 31 21  1  0
M  END
> <name>
CCI_2022

> <id>
31227

> <plate>
HYCPK24642

> <well>
M13

> <supplier_cmpd_name>
GSK-J4

> <ctcr_id>
8313

> <supplier_cmpd_id>
HY-15648B

> <smiles>
CCOC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3

> <pd_targets>
{KDM5B,KDM5C,KDM6B,KDM6A}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Chromatin organization","Cellular responses to external stimuli","RNA Polymerase II Transcription","Chromatin modifying enzymes","Cellular responses to stress","Gen
eric Transcription Pathway","HDMs demethylate histones","Cellular Senescence","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Oxidative Stress Induced Senescence","TF
AP2 (AP-2) family regulates transcription of cell cycle factors"}

> <broad_targets>
{KDM6A,KDM6B}

> <broad_moa>
{"histone lysine demethylase inhibitor"}

> <synonyms>
{SKJ,GSK-J4,GSKJ4,1373423-53-0,1373423530,"GSK J4","GSK J4 HCl","GSK-J4 free base","GSKJ4 free base","GSK-J4 HCl","GSKJ4 HCl",C24H27N5O2,"1373423-53-0 (free base)","1373423530 (free base)","1797983-09
-5 (HCl)","1797983095 (HCl)","GSK J4 hydrochloride",GTPL8979,CHEMBL3183531,SCHEMBL14931829,CHEBI:95077,BCP08261,3706AH,HY-15648B,HY15648B,MFCD22683,T3100,4594}

> <pdid>
PD003295

> <targets>
{Apoptosis,Histone Demethylase}

> <classes>
{Apoptosis,Epigenetics}

> <pubchem_cids>
{71729975}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -7.7905    6.0071    0.0000 F   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1985   -2.9860    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0121   -6.0043    0.0000 C   0  0
    1.2908   -5.2609    0.0000 N   0  0
    2.5860   -6.0175    0.0000 C   0  0
    2.5785   -7.5175    0.0000 C   0  0
    1.2757   -8.2609    0.0000 C   0  0
   -0.0196   -7.5043    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  5 15  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
31228

> <plate>
HYCPK24637

> <well>
I6

> <supplier_cmpd_name>
Filorexant

> <ctcr_id>
14714

> <supplier_cmpd_id>
HY-15653

> <smiles>
C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MK-6096,HY-15653,Filorexant,Filorexant}

> <pdid>
PD050337

> <targets>
{Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 41  0  0  0  0            999 V2000
   10.2003    0.0030    0.0000 Cl  0  0
    7.7003    0.0030    0.0000 Cl  0  0
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -7.7891   -1.4644    0.0000 S   0  0
   -7.7990   -2.9644    0.0000 O   0  0
   -9.0929   -2.2060    0.0000 O   0  0
   -9.0841   -0.7058    0.0000 C   0  0
  -10.3883   -1.4467    0.0000 C   0  0
   -9.0741    0.7942    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  9 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  7  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 26 40  2  0
 40 21  1  0
M  END
> <name>
CCI_2022

> <id>
31229

> <plate>
HYCPK24639

> <well>
E7

> <supplier_cmpd_name>
Ceritinib dihydrochloride

> <ctcr_id>
16068

> <supplier_cmpd_id>
HY-15656A

> <smiles>
Cl.Cl.CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LDK378 (dihydrochloride)",HY-15656A,"Ceritinib dihydrochloride","Ceritinib dihydrochloride"}

> <pdid>
PD004094

> <targets>
{ALK,IGF-1R,Insulin Receptor}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 S   0  0
    1.3039   -3.7494    0.0000 S   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2911   -5.2504    0.0000 O   0  0
    0.0080   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    3.9052   -8.2502    0.0000 C   0  0
    5.2042   -7.5002    0.0000 C   0  0
    5.2041   -6.0002    0.0000 C   0  0
    3.9051   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
31230

> <plate>
HYCPK24642

> <well>
H21

> <supplier_cmpd_name>
IPA-3

> <ctcr_id>
4921

> <supplier_cmpd_id>
HY-15663

> <smiles>
Oc1ccc2ccccc2c1SSc3c(O)ccc4ccccc34

> <pd_targets>
{USP2,PAK1,REP}

> <pathway_gtopdb>
{Enzyme,Protease,Kinase,Transferase,"Cysteine protease","Protein Kinase","Cysteine protease CA clan","STE protein kinase group","Cysteine protease C19 family","STE protein kinase STE20 family","STE pr
otein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Anti-infective targets","CA: Cysteine (C) Peptidases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 
kinases","Viral protein targets","C19: Ubiquitin-specific protease","STE20 family","Coronavirus (CoV) proteins","PAKA subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Disease,"RNA Polymerase II Transcription","Nervous system development","Infectious disease","Generic Transcription Pathway","Axon guidance","
SARS-CoV Infections","Transcriptional Regulation by TP53","EPH-Ephrin signaling","SARS-CoV-2 Infection","Regulation of TP53 Activity","EPHB-mediated forward signaling","SARS-CoV-2 Genome Replication a
nd Transcription","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-2 genome","Regulation of TP53 Degradation"}

> <broad_targets>
{PAK1}

> <broad_moa>
{"p21 activated kinase inhibitor"}

> <synonyms>
{IPA-3,IPA3,42521-82-4,42521824,"IPA 3","1,1'-Dithiodi-2-naphthol","1,1'Dithiodi2naphthol","Bis(2-hydroxy-1-naphthyl) disulfide","Bis(2hydroxy1naphthyl) disulfide","1,1'-disulfanediylbis(naphthalen-2-
ol)","1,1'disulfanediylbis(naphthalen2ol)",UNII-3XFG6MQ9G2,UNII3XFG6MQ9G2,3XFG6MQ9G2,"1,1'-Dithiodi-2-naphthtol","1,1'Dithiodi2naphthtol",1-((2-hydroxynaphthalen-1-yl)disulfanyl)naphthalen-2-ol,1((2hy
droxynaphthalen1yl)disulfanyl)naphthalen2ol,C,"EMD 506106",506106}

> <pdid>
PD010626

> <targets>
{"p21-Activated Kinase Inhibitor III",IPA-3,PAK}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{521106}

$$$$
CCI_2022
  SciTegic11012413012D

 49 51  0  0  0  0            999 V2000
   14.2691    8.2599    0.0000 C   0  0
   14.2743    6.7599    0.0000 N   0  0
   15.5760    6.0144    0.0000 C   0  0
   15.5812    4.5144    0.0000 C   0  0
   14.2848    3.7598    0.0000 N   0  0
   14.2870    2.2590    0.0000 C   0  0
   12.9888    1.5059    0.0000 C   0  0
   11.6897    2.2559    0.0000 C   0  0
   10.3907    1.5058    0.0000 C   0  0
   10.3906    0.0058    0.0000 C   0  0
    9.0924   -0.7473    0.0000 N   0  0
    9.0946   -2.2481    0.0000 C   0  0
   10.3949   -2.9959    0.0000 O   0  0
    7.7964   -3.0012    0.0000 C   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    3.8993   -5.2512    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.6898   -0.7442    0.0000 C   0  0
   12.9888    0.0059    0.0000 C   0  0
   14.2886   -0.7445    0.0000 C   0  0
   14.2896   -2.2445    0.0000 F   0  0
   15.5874    0.0060    0.0000 F   0  0
   15.5880   -1.4938    0.0000 F   0  0
   12.9831    4.5054    0.0000 C   0  0
   12.9779    6.0054    0.0000 C   0  0
   19.3886    3.0045    0.0000 C   0  0
   19.3886    1.5045    0.0000 S   0  0
   18.0894    0.7549    0.0000 O   0  0
   20.6879    0.7549    0.0000 O   0  0
   19.3886    0.0045    0.0000 O   0  0
   24.4886    3.0045    0.0000 C   0  0
   24.4886    1.5045    0.0000 S   0  0
   23.1893    0.7549    0.0000 O   0  0
   25.7879    0.7549    0.0000 O   0  0
   24.4886    0.0045    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 30 31  2  0
 31 23  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  1  0
 39  2  1  0
 40 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
M  END
> <name>
CCI_2022

> <id>
31231

> <plate>
HYCPK24639

> <well>
E9

> <supplier_cmpd_name>
GZD824

> <ctcr_id>
3894

> <supplier_cmpd_id>
HY-15666

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F)CC1.CS(=O)(=O)O.CS(=O)(=O)O

> <pd_targets>
{ABL1,CYP2C19,CYP2C9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","TK protein kinase group","Cytochrome P450 family 2C","Tyrosine protein kinase Abl family","Cytochrome P450 2C19","Cytochro
me P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP2 family: drug metabolising subset","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Leishmania infection","Phase I - Functionalization of compounds","Parasite infection","Cytochrome P450 - arranged by substrate type","
Leishmania phagocytosis",Xenobiotics,"FCGR3A-mediated phagocytosis","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GZD824 Dimesylate",1421783-64-3,1421783643,"GZD-824 Dimesylate",NPJ9AW8AZR,UNII-NPJ9AW8AZR,UNIINPJ9AW8AZR,"GZD824 (Dimesylate)",HQP1351,HQP-1351,"D-824 dimesylate","D824 dimesylate",SCHEMBL14953403,
"GZD 824",HMS3653C17,BCP11025,C29H27F3N6O.2CH4O3S,EX-A1365,EXA1365,2456AH,HY-15666A,HY15666A,AKOS026750482,CCG-,CCG,T2429,S7194,GZD824}

> <pdid>
PD012641

> <targets>
{Bcr-Abl}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71519689}

$$$$
CCI_2022
  SciTegic11012413012D

 34 40  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 N   0  0
    0.0400   -5.5491    0.0000 N   0  0
   -0.5700   -6.9186    0.0000 N   0  0
    0.5447   -7.9223    0.0000 N   0  0
    1.8438   -7.1723    0.0000 N   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
   11.5608   -1.4410    0.0000 O   0  0
   10.0936   -1.7530    0.0000 C   0  0
    8.9793   -0.7500    0.0000 C   0  0
    8.9793    0.7500    0.0000 C   0  0
    7.6803    1.5000    0.0000 C   0  0
    6.3813    0.7500    0.0000 C   0  0
    6.3813   -0.7500    0.0000 C   0  0
    7.6803   -1.5000    0.0000 C   0  0
    7.9918   -2.9665    0.0000 C   0  0
    7.1102   -4.1788    0.0000 N   0  0
    7.7203   -5.5491    0.0000 C   0  0
    7.1103   -6.9186    0.0000 N   0  0
    8.2250   -7.9223    0.0000 N   0  0
    9.5241   -7.1723    0.0000 N   0  0
    9.2121   -5.7059    0.0000 N   0  0
   10.0938   -4.4923    0.0000 N   0  0
    9.4835   -3.1233    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17  9  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
 32 33  1  0
 33 34  2  0
 34 19  1  0
 34 26  1  0
M  END
> <name>
CCI_2022

> <id>
31232

> <plate>
HYCPK24643

> <well>
J8

> <supplier_cmpd_name>
KP372-1

> <ctcr_id>
15569

> <supplier_cmpd_id>
HY-15673

> <smiles>
O=C1c2ccccc2c3nn4nnnc4nc13.O=C5c6ccccc6c7nc8nnnn8nc57

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15673,KP372-1,KP372-1}

> <pdid>
PD017590

> <targets>
{Akt,PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    4.4559   -9.3785    0.0000 C   0  0
    4.3544   -7.8820    0.0000 C   0  0
    3.0073   -7.2220    0.0000 C   0  0
    3.1092   -8.7184    0.0000 C   0  0
    5.5998   -7.0445    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0  1  0  0  0
    6.2484   -4.2507    0.0000 C   0  0  2  0  0  0
    5.2447   -3.1359    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    4.0312   -5.2378    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5987   -1.5039    0.0000 O   0  0
    1.2934   -3.7508    0.0000 N   0  0
   -0.0049   -2.9977    0.0000 C   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
   -3.8918   -0.7286    0.0000 C   0  0
   -3.8835    0.7714    0.0000 O   0  0
   -5.1953   -1.4710    0.0000 O   0  0
   -1.3162   -5.2432    0.0000 O   0  0
   -2.6194   -5.9860    0.0000 C   0  0
    5.5480   -1.6662    0.0000 C   0  0
    4.5130   -0.5877    0.0000 C   0  0
    4.9319    0.8526    0.0000 C   0  0
    6.3887    1.2101    0.0000 C   0  0
    7.4266    0.1272    0.0000 C   0  0
    7.0078   -1.3131    0.0000 C   0  0
    3.8939    1.9355    0.0000 Cl  0  0
    3.0564   -0.9456    0.0000 F   0  0
    6.8330   -2.8830    0.0000 C   0  0
    7.2405   -1.9698    0.0000 N   0  0
    7.1049   -5.4671    0.0000 C   0  0
    8.5989   -5.3325    0.0000 C   0  0
    9.4624   -6.5589    0.0000 C   0  0
    8.8320   -7.9201    0.0000 C   0  0
    7.3381   -8.0547    0.0000 C   0  0
    6.4745   -6.8282    0.0000 C   0  0
    9.6956   -9.1465    0.0000 Cl  0  0
    9.2292   -3.9714    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  9 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
  8 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 26 32  1  0
  7 33  1  6
 33 34  3  0
  7 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 36 42  1  0
M  END
> <name>
CCI_2022

> <id>
31233

> <plate>
HYCPK24645

> <well>
L21

> <supplier_cmpd_name>
Idasanutlin

> <ctcr_id>
11961

> <supplier_cmpd_id>
HY-15676

> <smiles>
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)Nc1c(cc(cc1)C(=O)O)OC)c1c(c(ccc1)Cl)F)(C#N)c1c(cc(cc1)Cl)F

> <pd_targets>
{MDM2,TP53}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Ligase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MDM2,TP53}

> <broad_moa>
{"MDM inhibitor"}

> <synonyms>
{Idasanutlin,1229705-06-9,1229705069,RG7388,RG-7388,"Idasanutlin (RG-7388)","Idasanutlin (RG7388)",UNII-QSQ883V35U,UNIIQSQ883V35U,RO5503781,QSQ883V35U,CHEMBL2402737,RO-5503781,"Idasanutlin (USAN:INN)"
,RG-7388;Idasanutlin,RG7388;Idasanutlin,"Idasanutlin (USAN/INN)",SCHEMBL442856,C31H29Cl2F,T6254}

> <pdid>
PD021586

> <targets>
{Mdm2,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{53358942}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8926    3.7566    0.0000 O   0  0
   -1.2948    3.7516    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
 15  5  1  0
M  END
> <name>
CCI_2022

> <id>
31234

> <plate>
HYCPK24645

> <well>
N7

> <supplier_cmpd_name>
SMIP004

> <ctcr_id>
15845

> <supplier_cmpd_id>
HY-15694

> <smiles>
CCCCc1ccc(NC(=O)C)c(C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15694,SMIP004,SMIP004}

> <pdid>
PD101405

> <targets>
{Apoptosis,E1/E2/E3 Enzyme}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1904    2.5053    0.0000 O   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 N   0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9973   -3.8571    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  1  6
 18 20  1  0
 20 13  1  0
 20 21  1  6
M  END
> <name>
CCI_2022

> <id>
31235

> <plate>
HYCPK24645

> <well>
K17

> <supplier_cmpd_name>
Puromycin aminonucleoside

> <ctcr_id>
15822

> <supplier_cmpd_id>
HY-15695

> <smiles>
CN(C)c1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 3056",HY-15695,"Puromycin aminonucleoside","Puromycin aminonucleoside"}

> <pdid>
PD018583

> <targets>
{Aminopeptidase,Antibiotic,Apoptosis,Bacterial,Dipeptidyl Peptidase}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -2.5969    6.0029    0.0000 C   0  0
   -2.5945    7.5029    0.0000 C   0  0
   -1.2943    8.2509    0.0000 C   0  0
    0.0035    7.4988    0.0000 C   0  0
    0.0012    5.9988    0.0000 C   0  0
   -1.2889    9.7517    0.0000 C   0  0
    0.0124   10.4978    0.0000 O   0  0
   -2.5854   10.5060    0.0000 O   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1981    2.9955    0.0000 C   0  0
   -6.4994    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0975    3.7432    0.0000 C   0  0
   -9.0976    5.2432    0.0000 C   0  0
   -7.7985    5.9932    0.0000 C   0  0
   -6.4995    5.2433    0.0000 C   0  0
  -10.3988    2.9954    0.0000 N   0  3
  -11.6968    3.7472    0.0000 O   0  0
  -10.4014    1.4954    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  2  31   1  33  -1
M  END
> <name>
CCI_2022

> <id>
31236

> <plate>
HYCPK24640

> <well>
F4

> <supplier_cmpd_name>
QNZ46

> <ctcr_id>
12721

> <supplier_cmpd_id>
HY-15703

> <smiles>
COc1cc2c(cc1)nc(n(c2=O)c1ccc(cc1)C(=O)O)/C=C/c1cc(ccc1)[N+](=O)[O-]

> <pd_targets>
{GRIN2C,GRIN2D,GRIN1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Long-term potentiation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{QNZ46,1237744-13-6,1237744136,QNZ-46,CHEMBL1215292,"(E)-4-(6-Methoxy-2-(3-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid","(E)4(6Methoxy2(3nitrostyryl)4oxoquinazolin3(4H)yl)benzoic acid",C24H17N3
O6,SCHEMBL12043948,AOB1047,"QNZ 46; QNZ 46",SYN5128,BCP23759,EX-A2020,EXA2020,BDBM50324401,ZINC58568533,AKOS024458353,CS-4924,CS4924,SB19537,T2362}

> <pdid>
PD012639

> <targets>
{NR2A,NR2C,NR2D,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46861929}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -5.2011    2.9977    0.0000 Cl  0  0
   -0.0069    6.0027    0.0000 N   0  3
   -0.0096    7.5027    0.0000 O   0  0
    1.2938    5.2555    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END
> <name>
CCI_2022

> <id>
31237

> <plate>
HYCPK24640

> <well>
O15

> <supplier_cmpd_name>
AL 082D06

> <ctcr_id>
16102

> <supplier_cmpd_id>
HY-15709

> <smiles>
CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3cc(ccc3Cl)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D06,D-06,HY-15709,"AL 082D06","AL 082D06"}

> <pdid>
PD055912

> <targets>
{Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 N   0  0
   -0.5570    7.5366    0.0000 N   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -2.9352    8.7505    0.0000 S   0  0
   -2.3228   10.1207    0.0000 C   0  0
   -3.0772   11.4024    0.0000 C   0  0
   -2.0696   12.5137    0.0000 C   0  0
   -0.7014   11.8988    0.0000 C   0  0
   -0.8634   10.4076    0.0000 C   0  0
   -2.5205    6.1100    0.0000 N   0  0
   -3.9451    5.6378    0.0000 C   0  0
   -4.3615    4.2022    0.0000 C   0  0
   -5.8183    3.8447    0.0000 C   0  0
   -6.8563    4.9276    0.0000 C   0  0
   -6.4374    6.3680    0.0000 N   0  0
   -4.9807    6.7254    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0072   -7.5017    0.0000 S   0  0
   -1.2902   -8.2546    0.0000 O   0  0
    1.3076   -8.2492    0.0000 O   0  0
    0.0103   -9.0017    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  1  0
 17  7  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <name>
CCI_2022

> <id>
31238

> <plate>
HYCPK24638

> <well>
I6

> <supplier_cmpd_name>
NMS-873

> <ctcr_id>
7938

> <supplier_cmpd_id>
HY-15713

> <smiles>
Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)S(=O)(=O)C

> <pd_targets>
{VCP}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","Endoplasmic reticular retrotranslocon family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
{VCP}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{MS87,NMS-873,NMS873,1418013-75-8,1418013758,"NMS 873",CHEMBL2311578,"NM S873",C27H28N4O3S2,C27H28N4O4S2,SCHEMBL21981200,AOB4921,EX-A353,EXA353,SYN5208,HMS3653I08,HMS3744C07,BCP08666,2591AH,BDBM504249
17,MFCD28009371,NSC794522,s7285,ZINC95598073,AKOS026750235,CCG-269859,CCG269859,C,T1853,S7285}

> <pdid>
PD010365

> <targets>
{p97}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{71521142}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.6498   -5.6097    0.0000 Cl  0  0
    5.6514   -6.7291    0.0000 C   0  0
    4.1817   -6.4249    0.0000 C   0  0
    3.7111   -5.0007    0.0000 O   0  0
    3.1827   -7.5450    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 S   0  0
    2.8553   -0.3195    0.0000 O   0  0
    3.4005   -2.8824    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 17  1  0
 10 23  2  0
 23  6  1  0
M  END
> <name>
CCI_2022

> <id>
31239

> <plate>
HYCPK24638

> <well>
K8

> <supplier_cmpd_name>
NMS-859

> <ctcr_id>
14881

> <supplier_cmpd_id>
HY-15714

> <smiles>
ClCC(=O)Nc1cccc(NC2=NS(=O)(=O)c3ccccc23)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15714,NMS-859,NMS-859}

> <pdid>
PD013398

> <targets>
{p97}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
   10.2879   -1.9272    0.0000 Cl  0  0
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6044    2.9986    0.0000 O   0  0
   -3.9057    3.7463    0.0000 C   0  0
   -3.9097    5.2471    0.0000 C   0  0
   -5.2103    5.9944    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 O   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7872   -3.6508    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 13 12  1  1
 13  3  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18  3  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 17  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
M  END
> <name>
CCI_2022

> <id>
31240

> <plate>
HYCPK24640

> <well>
D22

> <supplier_cmpd_name>
Istaroxime (hydrochloride)

> <ctcr_id>
15139

> <supplier_cmpd_id>
HY-15718A

> <smiles>
Cl.C[C@]12CC\C(=N/OCCN)\C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PST2744 (hydrochloride)",HY-15718A,"Istaroxime (hydrochloride)","Istaroxime (hydrochloride)"}

> <pdid>
PD062643

> <targets>
{Calcium Channel,Na+/K+ ATPase}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  5
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1939    3.0097    0.0000 C   0  0
    6.4914    3.7624    0.0000 C   0  0
    6.4883    5.2624    0.0000 C   0  0
    5.1877    6.0097    0.0000 C   0  0
    3.8902    5.2570    0.0000 C   0  0
    5.1846    7.5097    0.0000 Cl  0  0
    5.1970    1.5097    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 16 22  1  0
M  CHG  2   8   1  10  -1
M  END
> <name>
CCI_2022

> <id>
31241

> <plate>
HYCPK24645

> <well>
D4

> <supplier_cmpd_name>
FH535

> <ctcr_id>
11580

> <supplier_cmpd_id>
HY-15721

> <smiles>
Cc1c(ccc(c1)[N+](=O)[O-])NS(=O)(=O)c1c(ccc(c1)Cl)Cl

> <pd_targets>
{SLC9A3R1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PPARD,PPARG}

> <broad_moa>
{"PPAR receptor antagonist","WNT signaling inhibitor"}

> <synonyms>
{FH535,108409-83-2,108409832,"2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide","2,5dichloroN(2methyl4nitrophenyl)benzenesulfonamide","beta-Catenin/Tcf Inhibitor, FH535","betaCatenin/Tcf Inhi
bitor, FH535",FH-535,"N-(2-Methyl-4-nitrophenyl)-2,5-dichlorobenzenesulfonamide","N(2Methyl4nitrophenyl)2,5dichlorobenzenesulfonamide","FH 535",C13H10Cl2N2O4S,CHEMBL2363137,2,5-dichloro-N-(2-methyl-4-
ni,5dichloroN(2methyl4ni,T2413}

> <pdid>
PD010299

> <targets>
{PPAR¦Ã,PPAR¦Ä,Wnt/¦Â-catenin,PPAR,Wnt,²-catenin}

> <classes>
{Cytoskeletal Signaling,Metabolism,Stem Cells,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{3463933}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -7.8013    5.9937    0.0000 Cl  0  0
   -5.2032    5.9990    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 C   0  0
   -1.3041    5.2624    0.0000 O   0  0
   -2.6113    7.5082    0.0000 C   0  0
   -1.3164    8.2655    0.0000 C   0  0
   -1.3247    9.7655    0.0000 C   0  0
   -2.6279   10.5083    0.0000 N   0  3
   -2.6362   12.0083    0.0000 O   0  5
   -3.9227    9.7511    0.0000 C   0  0
   -3.9144    8.2511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
CCI_2022

> <id>
31242

> <plate>
HYCPK24637

> <well>
D22

> <supplier_cmpd_name>
Vercirnon

> <ctcr_id>
14657

> <supplier_cmpd_id>
HY-15724

> <smiles>
CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c3cc[n+]([O-])cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK-1605786,CCX282-B,Traficet-EN,HY-15724,Vercirnon,Vercirnon}

> <pdid>
PD051436

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -7.7942   -7.5009    0.0000 C   0  0
   -7.7942   -9.0009    0.0000 N   0  0
   -9.0933   -5.2500    0.0000 C   0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -2.7771    0.4894    0.0000 C   0  0
   -3.1188   -0.4504    0.0000 O   0  0
   -3.7425    1.6385    0.0000 N   0  0
   -5.2250    1.5192    0.0000 C   0  0
   -5.7849    2.9108    0.0000 C   0  0
   -4.6345    3.8733    0.0000 N   0  0
   -3.3635    3.0766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  1  1
 13  2  1  0
 11 14  1  1
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 18  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32  9  1  0
 32 17  1  0
 32 33  1  6
  6 34  1  6
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 36  1  0
M  END
> <name>
CCI_2022

> <id>
31243

> <plate>
HYCPK24643

> <well>
E21

> <supplier_cmpd_name>
CDDO-Im

> <ctcr_id>
2676

> <supplier_cmpd_id>
HY-15725

> <smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C(=O)n6ccnc6

> <pd_targets>
{CCR6,MBOAT4}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Transferase,"Peptide receptor (family A GPCR)","Chemokine receptor","CC chemokine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins","Signaling by GPCR","Peptide hormone metabolism","GPCR ligand binding",Synthesis,secretion,"and deacylation of Ghrelin","Class A/1 (Rhodopsin-like recep
tors)","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CDDO-Im,CDDOIm,"CDDO Im",443104-02-7,443104027,"443104 02 7",MLS002702501,"CDDO Imidazolide",NSC727038,SMR001566062,CCDO-Im,CCDOIm,"CCDO Im","1-(2-Cyano-3,12,28-trioxooleana-1,9(11)-dien-28-yl)-1H-im
idazole","1(2Cyano3,12,28trioxooleana1,9(11)dien28yl)1Himidazole",1(2Cyano3,12,28trioxooleana1,9(11)di,"NSC 727038"}

> <pdid>
PD079752

> <targets>
{Ferroptosis,Keap1-Nrf2,PPAR}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,NF-ºB}

> <pubchem_cids>
{9958995}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    9.6577   -4.9951    0.0000 C   0  0
   11.1448   -5.1913    0.0000 C   0  0
   11.4178   -6.6662    0.0000 N   0  0
   10.0994   -7.3817    0.0000 N   0  0
    9.0370   -6.3477    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    5.3273   -7.4917    0.0000 S   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 N   0  0
    7.4046   -9.1739    0.0000 Cl  0  0
    9.8941   -8.8675    0.0000 C   0  0
    8.9324   -3.6822    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 14 23  1  0
 23 24  1  0
  7 25  1  0
  4 26  1  0
  1 27  1  0
M  END
> <name>
CCI_2022

> <id>
31244

> <plate>
HYCPK24642

> <well>
D5

> <supplier_cmpd_name>
Afuresertib

> <ctcr_id>
11427

> <supplier_cmpd_id>
HY-15727

> <smiles>
c1(cnn(c1c1c(sc(c1)C(=O)N[C@@H](Cc1cc(ccc1)F)CN)Cl)C)Cl

> <pd_targets>
{AKT1,AKT2,AKT3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Insulin receptor","Tra
nscriptional Regulation by TP53","Insulin receptor signalling cascade","Regulation of TP53 Activity","IRS-mediated signalling","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulatio
n of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Afuresertib,1047644-62-1,1047644621,GSK2110183C,"Afuresertib free base","Afuresertib (GSK2110183)",UNII-8739X25QI3,UNII8739X25QI3,"GSK 2110183C",ASB183,ASB-183,GSK-2110183C,"1047644-62-1 (free base)"
,"1047644621 (free base)",8739X25QI3,"Afuresertib HCl",GSK2110183,"Afuresertib (USAN:INN)",Afu,T1911}

> <pdid>
PD012538

> <targets>
{Akt,Akt1,Akt2,Akt3,PKC,ROCK}

> <classes>
{Cytoskeletal Signaling,PI3K/Akt/mTOR signaling,Cell Cycle/DNA Damage,Cytoskeleton,Epigenetics,PI3K/Akt/mTOR,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{46843057}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
   12.4082   -5.0187    0.0000 Cl  0  0
    9.9076   -8.2514    0.0000 C   0  0
    8.8831   -9.3470    0.0000 N   0  0
    9.1561  -10.8219    0.0000 N   0  0
    7.8377  -11.5373    0.0000 C   0  0
    6.7499  -10.5045    0.0000 C   0  0
    5.2733  -10.7684    0.0000 Cl  0  0
    7.4049   -9.1746    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.5408   -5.3899    0.0000 S   0  0
    7.5445   -6.5046    0.0000 C   0  0
    9.0363   -6.3478    0.0000 Cl  0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
M  END
> <name>
CCI_2022

> <id>
31245

> <plate>
HYCPK24642

> <well>
J5

> <supplier_cmpd_name>
Afuresertib (hydrochloride)

> <ctcr_id>
16150

> <supplier_cmpd_id>
HY-15727A

> <smiles>
Cl.Cn1ncc(Cl)c1c2cc(sc2Cl)C(=O)N[C@H](CN)Cc3cccc(F)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GSK2110183 (hydrochloride)",HY-15727A,"Afuresertib (hydrochloride)","Afuresertib (hydrochloride)"}

> <pdid>
PD012538

> <targets>
{Akt,PKC,ROCK}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Epigenetics,PI3K/Akt/mTOR,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    3.9068   -0.7607    0.0000 C   0  0
    2.6046   -1.5052    0.0000 O   0  0
    2.5973   -3.0060    0.0000 C   0  0
    3.8942   -3.7597    0.0000 C   0  0
    3.8899   -5.2597    0.0000 C   0  0
    2.5887   -6.0060    0.0000 C   0  0
    1.2918   -5.2523    0.0000 C   0  0
    1.2961   -3.7523    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -2.5693    1.4977    0.0000 N   0  0
   -1.2759    0.7365    0.0000 C   0  0
   -1.2888   -0.7634    0.0000 O   0  0
    0.0306    1.4752    0.0000 C   0  0
    1.3233    0.7144    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -5.2096   -5.9864    0.0000 C   0  0
   -5.2157   -7.4863    0.0000 F   0  0
   -6.5058   -5.2315    0.0000 F   0  0
   -6.5115   -6.7312    0.0000 F   0  0
    5.1874   -6.0137    0.0000 N   0  0
    6.4899   -5.2696    0.0000 C   0  0
    7.7856   -6.0253    0.0000 C   0  0
    7.7789   -7.5253    0.0000 N   0  0
    6.4766   -8.2695    0.0000 C   0  0
    5.1809   -7.5138    0.0000 C   0  0
    9.0738   -8.2841    0.0000 C   0  0
    9.0650   -9.7841    0.0000 O   0  0
   10.3774   -7.5422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 20 26  2  0
 26 16  1  0
 14 27  2  0
 27 10  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  5 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 35 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
CCI_2022

> <id>
31246

> <plate>
HYCPK24645

> <well>
I10

> <supplier_cmpd_name>
Rociletinib

> <ctcr_id>
5014

> <supplier_cmpd_id>
HY-15729

> <smiles>
COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(=O)C

> <pd_targets>
{EGFR,ALK,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIX RTKs: Leukocyte tyr
osine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Intracellular signaling by second messengers","GPCR downstream signalling","PIP3 activates AKT signaling","G alpha (q) signalling events","Negative regulati
on of the PI3K/AKT network","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{NX41,Rociletinib,1374640-70-6,1374640706,CO-1686,CO1686,AVL-301,AVL301,CNX-419,CNX419,"CO-1686 (AVL-301)","CO1686 (AVL301)",UNII-72AH61702G,UNII72AH61702G,"Rociletinib (CO-1686, AVL-301)","Rociletini
b (CO1686, AVL301)",72AH61702G,CS-1631,CS1631,"Rociletinib (USAN:INN)","CO 1686",Tube721,"Rociletinib (USAN/INN)","Rociletinib; CO-1686","Rociletinib; CO1686",T2369,S7284}

> <pdid>
PD010366

> <targets>
{EGFR}

> <classes>
{Protein Tyrosine Kinase,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{57335384}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9073    5.2494    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -6.5053    5.2404    0.0000 C   0  0
   -6.5002    3.7404    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -7.8070    5.9859    0.0000 Cl  0  0
   -5.2141    7.4949    0.0000 Cl  0  0
   -2.6109    6.0039    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    2.5764    7.5048    0.0000 C   0  0
    3.8715    8.2616    0.0000 O   0  0
    1.2730    8.2489    0.0000 C   0  0
    1.2647    9.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 16 21  1  0
 15 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
M  END
> <name>
CCI_2022

> <id>
31247

> <plate>
HYCPK24645

> <well>
I6

> <supplier_cmpd_name>
Poziotinib

> <ctcr_id>
11529

> <supplier_cmpd_id>
HY-15730

> <smiles>
COc1c(cc2c(c1)ncnc2Nc1c(c(c(cc1)Cl)Cl)F)OC1CCN(CC1)C(=O)C=C

> <pd_targets>
{EGFR,ERBB2,ERBB4,ERBB3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Neuronal System","Signaling by GPCR","Nervous system development","Transmission across Chemical Synapses","GPCR downstream signalling","Axon guidance","
Neurotransmitter receptors and postsynaptic signal transmission","G alpha (q) signalling events","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Gastrin-CREB signalli
ng pathway via PKC and MAPK","Sema4D in semaphorin signaling","Post NMDA receptor activation events","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-te
rm potentiation"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{Poziotinib,1092364-38-9,1092364389,UNII-OEI6OOU6IK,UNIIOEI6OOU6IK,HM781-36B,HM78136B,NOV120101,OEI6OOU6IK,HM-78136B,NOV-120101,MFCD28044290,"1092364-38-9 (free base)","1092364389 (free base)","HM 781
-36B","HM 78136B",HM-781-36B,"Poziotinib (INN)","Poziotinib (HM781-36B)","Poziotinib (HM78136B)",Tube707,C23H21Cl2FN4O3,GTPL7903,SCHEMBL33917,T2630}

> <pdid>
PD012535

> <targets>
{HER2,EGFR,HER1,HER4,Apoptosis}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Apoptosis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25127713}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -6.4899   -5.2666    0.0000 C   0  0
   -6.6352   -3.7864    0.0000 C   0  0
   -8.1040   -3.4820    0.0000 C   0  0
   -8.8474   -4.7848    0.0000 S   0  0
   -7.8381   -5.8944    0.0000 C   0  0
   -1.2820   -8.2493    0.0000 S   0  0
   -1.2773   -9.7493    0.0000 O   0  0
    0.0193   -8.9955    0.0000 O   0  0
    0.0156   -7.4953    0.0000 N   0  0
    1.3180   -8.2412    0.0000 C   0  0
    2.7387   -8.1936    0.0000 C   0  0
    1.9905   -9.4936    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 16 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 29  1  0
  9 32  2  0
 32  5  1  0
M  END
> <name>
CCI_2022

> <id>
31248

> <plate>
HYCPK24634

> <well>
F13

> <supplier_cmpd_name>
AGI-6780

> <ctcr_id>
7917

> <supplier_cmpd_id>
HY-15734

> <smiles>
FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IDH2}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{GI678,AGI-6780,AGI6780,1432660-47-3,1432660473,"AGI 6780",MLS006011046,CHEMBL3392845,SCHEMBL15702521,AOB2268,C21H18F3N3O3S2,DTXSID50744321,EX-A356,EXA356,QCR-283,QCR283,BDBM339679,HMS3653I21,HMS3744K
17,HMS3865L13,BCP07383,2198AH,FD5013,MFCD26097285,NSC781409,s7241,US10202339,T1809,S7241}

> <pdid>
PD010385

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{71299339}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1887   -6.0105    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
    2.5925    6.0081    0.0000 N   0  0
    2.5879    7.5089    0.0000 C   0  0
    3.8831    8.2656    0.0000 C   0  0
    3.8756    9.7655    0.0000 C   0  0
    2.5727   10.5090    0.0000 C   0  0
    1.2775    9.7524    0.0000 C   0  0
    1.2851    8.2524    0.0000 C   0  0
    2.5621   12.0098    0.0000 O   0  0
    1.2575   12.7517    0.0000 C   0  0
    1.2468   14.2517    0.0000 F   0  0
   -0.0364   11.9929    0.0000 F   0  0
   -0.0467   13.4927    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
31249

> <plate>
HYCPK24639

> <well>
G15

> <supplier_cmpd_name>
GNF-5

> <ctcr_id>
11899

> <supplier_cmpd_id>
HY-15738

> <smiles>
c1cc(cc(c1)C(=O)NCCO)c1cc(ncn1)Nc1ccc(cc1)OC(F)(F)F

> <pd_targets>
{ABL1,BCR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Abl family","Atypical protein kinase BCR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ABL1,BCR}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{NF,GNF-5,GNF5,778277-15-9,778277159,"GNF 5",UNII-3ZUA56XMQQ,UNII3ZUA56XMQQ,3ZUA56XMQQ,CHEMBL1257423,MLS003230941,SCHEMBL924071,GTPL8065,AMMD00043,AOB6612,EX-A312,EXA312,HMS3653H13,HMS3744C21,BCP08970
,2436AH,ABP001115,BDBM50328152,MFCD16877246,s7526,ZINC64539753,AKOS022179178,AM85912,T1803}

> <pdid>
PD003245

> <targets>
{Bcr-Abl,SARS-CoV}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Anti-infection,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44129660}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    4.1954   -3.3457    0.0000 C   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 S   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.3882    2.1623    0.0000 C   0  0
    3.8746    1.9610    0.0000 C   0  0
    1.6774    3.4832    0.0000 N   0  0
    0.2015    3.2154    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -3.9246    1.4620    0.0000 C   0  0
   -4.1456   -0.0216    0.0000 O   0  0
   -5.0999    2.3954    0.0000 N   0  0
   -6.4962    1.8451    0.0000 C   0  0
   -7.6722    2.7762    0.0000 C   0  0
   -9.0667    2.2234    0.0000 C   0  0
   -9.2851    0.7394    0.0000 C   0  0
  -10.6795    0.1865    0.0000 O   0  0
   -8.1091   -0.1918    0.0000 C   0  0
   -6.7147    0.3610    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.9046   -2.9463    0.0000 C   0  0
   -3.6237   -4.2627    0.0000 C   0  0
   -2.8432   -5.5436    0.0000 C   0  0
   -3.5623   -6.8600    0.0000 Cl  0  0
   -1.3436   -5.5082    0.0000 C   0  0
   -0.6245   -4.1918    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5767   -2.8095    0.0000 C   0  0
    1.0497   -4.2139    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 11 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 24 32  1  0
 32  4  2  0
 32 33  1  0
 33  2  2  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
31250

> <plate>
HYCPK24642

> <well>
M9

> <supplier_cmpd_name>
Birabresib

> <ctcr_id>
3404

> <supplier_cmpd_id>
HY-15743

> <smiles>
Cc1sc2n3c(C)nnc3C(CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C

> <pd_targets>
{BRD4,BRD2,BRD3,BRDT}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al regulation by RUNX3","RUNX3 regulates p14-ARF"}

> <broad_targets>
{BRD2,BRD3,BRD4}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{CHEMBL4127310,1983196-25-3,1983196253,Y-803,Y803,SCHEMBL16448101,HMS3653O16,HMS3750K13,BCP09079,BDBM50273482,NCGC00387876-03,NCGC0038787603,AK315361,DA-43324,DA43324,FT-0700258,FT0700258,SW220079-1,S
W2200791,"OTX015; OTX-015; OTX 015; MK-8628; MK 8628; MK8628","OTX015; OTX015; OTX 015; MK8628; MK 8628; MK8628",T6032,S7360,Birabresib,OTX015}

> <pdid>
PD012534

> <targets>
{BET}

> <classes>
{Epigenetics}

> <pubchem_cids>
{19704956}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11  5  1  0
 11 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
31251

> <plate>
HYCPK24637

> <well>
K6

> <supplier_cmpd_name>
JNJ-40411813

> <ctcr_id>
14735

> <supplier_cmpd_id>
HY-15748

> <smiles>
CCCCN1C=CC(=C(Cl)C1=O)N2CCC(CC2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ADX-71149,HY-15748,JNJ-40411813,JNJ-40411813}

> <pdid>
PD050938

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    7.6027   -7.0718    0.0000 C   0  0
    6.1107   -6.9172    0.0000 C   0  0
    5.2311   -8.1322    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 N   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -3.5304    6.9054    0.0000 C   0  0
   -3.4682    8.3216    0.0000 C   0  0
   -4.7760    7.5870    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4924   -3.7566    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    5.2447   -3.1359    0.0000 O   0  0
    6.2484   -4.2507    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 11 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 24  1  0
  6 31  1  0
 31 32  1  0
 32  4  2  0
M  END
> <name>
CCI_2022

> <id>
31252

> <plate>
HYCPK24642

> <well>
M7

> <supplier_cmpd_name>
XL228

> <ctcr_id>
15474

> <supplier_cmpd_id>
HY-15749

> <smiles>
CC(C)c1cc(CNc2nc(Nc3cc([nH]n3)C4CC4)cc(n2)N5CCN(C)CC5)on1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15749,XL228,XL228}

> <pdid>
PD012533

> <targets>
{Aurora Kinase,Bcr-Abl,IGF-1R,Src}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.3303   -4.5744    0.0000 Cl  0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 S   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -0.6245   -4.1918    0.0000 C   0  0
   -1.3436   -5.5082    0.0000 C   0  0
   -2.8432   -5.5436    0.0000 C   0  0
   -3.6237   -4.2627    0.0000 C   0  0
   -2.9046   -2.9463    0.0000 C   0  0
   -3.6856   -1.6657    0.0000 Cl  0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 11 19  1  0
 19  5  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
CCI_2022

> <id>
31253

> <plate>
HYCPK24644

> <well>
G12

> <supplier_cmpd_name>
CGP37157

> <ctcr_id>
15670

> <supplier_cmpd_id>
HY-15754

> <smiles>
Clc1ccc2NC(=O)CSC(c3ccccc3Cl)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15754,CGP37157,CGP37157}

> <pdid>
PD018742

> <targets>
{Na+/Ca2+ Exchanger}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.1978   -5.9469    0.0000 C   0  0
    1.2025   -7.4469    0.0000 N   0  0
   -0.2220   -7.9144    0.0000 C   0  0
   -0.8278   -9.2866    0.0000 C   0  0
   -2.3190   -9.4481    0.0000 C   0  0
   -3.2045   -8.2373    0.0000 C   0  0
   -2.5987   -6.8651    0.0000 C   0  0
   -1.1074   -6.7036    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
31254

> <plate>
HYCPK24634

> <well>
F15

> <supplier_cmpd_name>
3,3'-Diindolylmethane

> <ctcr_id>
683

> <supplier_cmpd_id>
HY-15758

> <smiles>
C(c1c[nH]c2ccccc12)c3c[nH]c4ccccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AR,HIF1A,IFNG,PI3}

> <broad_moa>
{"CHK inhibitor","cytochrome P450 activator","indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{3'DIINDOLYLMETHAN,AC-11611,AC11611,"3,3'-Diindolylmethane","3,3'Diindolylmethane",1968-05-4,1968054,diindolylmethane,di(1H-indol-3-yl)methane,di(1Hindol3yl)methane,"3,3'-Methylenebis-1H-indole","3,3'
Methylenebis1Hindole","3,3'-Methylenediindole","3,3'Methylenediindole",DIM,ARUNDINE,"1H-Indole, 3,3'-methylenebis-","1HIndole, 3,3'methylenebis",Di(3-indolyl)methane,Di(3indolyl)methane,"3,3'-Di-indol
ylmethane",3-(,3(,T2991,1505331,"3,3'-DIINDOLYLMETHANE"}

> <pdid>
PD000931

> <targets>
{Androgen Receptor,Autophagy}

> <classes>
{apoptosis inducer,Autophagy,Others}

> <pubchem_cids>
{3071}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
   -0.6810   -9.3430    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 N   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
31255

> <plate>
HYCPK24641

> <well>
D3

> <supplier_cmpd_name>
Necrostatin-1

> <ctcr_id>
2539

> <supplier_cmpd_id>
HY-15760

> <smiles>
CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S

> <pd_targets>
{SMN1,TP53,GLA,FFP,CYP3A4,MAPT,RIPK1,THRB,RORC,IDO1,HSD17B10}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein",Reader,Hydrolase,Transferase,"Cytochrome P450",Kinase,"Nuclear receptor",Oxidoreductase,"Methyl-lysine/arginine binding 
protein","Cytochrome P450 family 3","Protein Kinase","Nuclear hormone receptor subfamily 1","Tudor domain","Cytochrome P450 family 3A","TKL protein kinase group","Nuclear hormone receptor subfamily 1 
group A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","TKL protein kinase RIPK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfami
ly 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","Nuclear hormone receptors","1.13.11.- Dioxygenases","CYP3 family","Receptor kinases","1A. Thyroid hormone receptors","1F. Retinoic acid-rela
ted orphans","TKL: Tyrosine kinase-like","Receptor interacting protein kinase (RIPK) family"}

> <pathway_reactome>
{"Metabolism of RNA","Cell Cycle",Metabolism,"Neuronal System","Immune System","Metabolism of proteins","Gene expression (Transcription)","Metabolism of non-coding RNA","Cell Cycle Checkpoints","Metab
olism of lipids","Transmission across Chemical Synapses","Innate Immune System","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives",
"snRNP Assembly","G1/S DNA Damage Checkpoints","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","
Toll-like Receptor Cascades",SUMOylation,"Generic Transcription Pathway","Tryptophan catabolism","Branched-chain amino acid catabolism","p53-Dependent G1/S DNA damage checkpoint","Glycosphingolipid me
tabolism","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 4 (TLR4) Cascade","SUMO E3 ligases SUMOylate target proteins","Transcriptional r
egulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Post NMDA receptor activation events","MyD88-independent TLR4 cascade","SUMOylation of intracellular receptors","
RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Autodeg
radation of the E3 ubiquitin ligase COP1","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{RIPK1}

> <broad_moa>
{"RIPK inhibitor"}

> <synonyms>
{Necrostatin-1,Necrostatin1,4311-88-0,4311880,MTH-DL-Tryptophan,MTHDLTryptophan,Nec-1,Nec1,"Necrostatin 1",5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone,5(1Hindol3ylmethyl)3methyl2thioxo
4Imidazolidinone,5-((1H-indol-3-yl)methyl)-3-methyl-2-thioxoimidazolidin-4-one,5((1Hindol3yl)methyl)3methyl2thioxoimidazolidin4one,MTH-trp,MTHtrp,methyl-thiohydantoin-tryptophan,methylthiohydantointry
ptophan,"Necrostatin-1 inactive","Necrostatin1 inactive",T1847,N9037,"EMD 480065",S8037,necrostatin-1,480065}

> <pdid>
PD003691

> <targets>
{Necrostatin-1,TNF-alpha,Autophagy,Ferroptosis,"Indoleamine 2,3-Dioxygenase (IDO)","RIP kinase"}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2828334}

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.5617   -2.0571    0.0000 C   0  0
   -8.5617   -0.5571    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 N   0  0
    3.8787    3.7539    0.0000 C   0  0
    2.5835    2.9972    0.0000 O   0  0
    3.8704    5.2547    0.0000 C   0  0
    2.5670    5.9988    0.0000 C   0  0
    2.5565    7.4988    0.0000 C   0  0
    1.2523    8.2398    0.0000 C   0  0
   -0.0415    7.4808    0.0000 C   0  0
   -0.0311    5.9809    0.0000 C   0  0
    1.2731    5.2399    0.0000 C   0  0
   -1.3257    5.2215    0.0000 C   0  0
   -2.6303    5.9616    0.0000 F   0  0
   -1.3148    3.7215    0.0000 F   0  0
   -2.6191    4.4619    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 12 19  1  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 22 23  3  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
CCI_2022

> <id>
31256

> <plate>
HYCPK24644

> <well>
F22

> <supplier_cmpd_name>
TAK-632

> <ctcr_id>
4647

> <supplier_cmpd_id>
HY-15767

> <smiles>
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F

> <pd_targets>
{TEK,PDGFB,AURKB,MAPK14,CCNB1,CDK1,PDGFRB,RIPK1,BRAF,RAF1,CHEK1,IKBKB,FGFR3,RIPK3,PDGFA,CCNA2,CDK2,KDR,GSK3B,MAP2K1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","TKL protein kinase group","CAMK protein kinase group","STE protei
n kinase group","Tyrosine protein kinase Tie family","Other protein kinase AUR family","CMGC protein kinase MAPK family","CMGC protein kinase CDK family","Tyrosine protein kinase PDGFR family","TKL pr
otein kinase RIPK family","TKL protein kinase RAF family","CAMK protein kinase CAMK1 family","Other protein kinase IKK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR fami
ly","CMGC protein kinase GSK family","STE protein kinase STE7 family","CMGC protein kinase p38 subfamily","CMGC protein kinase CDC2 subfamily","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","CAMK-like (CAMKL) fami
ly","Glycogen synthase kinase (GSK) family","STE7 family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","p38 subfamily","Receptor interacting protein kinase (RIPK) family","RAF famil
y","CHK1 subfamily","IKK family","GSK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth facto
r) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","DNA Repair",Disease,"MAPK family signaling cascades","Intracellular signaling by second messengers",Mitotic,"Innate Immune System","Signaling by Re
ceptor Tyrosine Kinases","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","MAPK1/MAPK3 signaling","PIP3 activate
s AKT signaling","M Phase","Toll-like Receptor Cascades","Signaling by NTRKs","Homology Directed Repair","Signaling by FGFR in disease","Signaling by VEGF","SARS-CoV Infections","RAF/MAP kinase cascad
e","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR3 in disease","VEGFA-VEGFR2 Pathway","SARS-CoV-1 Infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic 
Anaphase","MyD88 cascade initiated on plasma membrane","MyD88-independent TLR4 cascade","Signalling to ERKs","Negative regulation of MAPK pathway","HDR through Homologous Recombination (HRR)","Signali
ng by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","SARS-CoV-1 Genome Replication and Transcription","Separation of Sister Chromatids","MAP kinase activation","TRIF(TICAM1)-medi
ated TLR4 signaling","Prolonged ERK activation events","Negative feedback regulation of MAPK pathway","Homologous DNA Pairing and Strand Exchange","FGFR3 mutant receptor activation","Replication of th
e SARS-CoV-1 genome","MAPK targets/ Nuclear events mediated by MAP kinases","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","Presynaptic phase of homologous DNA pairing and stran
d exchange","Signaling by activated point mutants of FGFR3","Frs2-mediated activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{TAK-632,TAK632,1228591-30-7,1228591307,C27H18F4N4O3S,4ksp,1SU,SCHEMBL823682,CHEMBL3125890,BDBM99471,GTPL10387,EX-A242,EXA242,SYN1203,"TAK 632",CHEBI:167673,HMS3653M08,HMS3673M07,AOB87729,BCP08426,"TA
K 632; TAK 632",2742AH,MFCD26960965,NSC778809,s7291,ZINC68208189,AKO,T1886,S7291}

> <pdid>
PD010363

> <targets>
{Raf,Aurora Kinase}

> <classes>
{MAPK,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway}

> <pubchem_cids>
{46209401}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    3.1755   -7.5613    0.0000 C   0  0
    1.7084   -7.2487    0.0000 N   0  0
    1.2445   -5.8214    0.0000 C   0  0
    2.2484   -4.7068    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0  2  0  0  0
   -3.2313   -8.8631    0.0000 C   0  0
   -4.2323   -9.9814    0.0000 C   0  0
   -5.7006   -9.6748    0.0000 C   0  0
   -3.9201  -10.9314    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -3.2772  -11.5074    0.0000 O   0  0
   -1.8332  -13.1406    0.0000 N   0  0
   -2.8348  -14.2572    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
31257

> <plate>
HYCPK24634

> <well>
F17

> <supplier_cmpd_name>
Ilomastat

> <ctcr_id>
7550

> <supplier_cmpd_id>
HY-15768

> <smiles>
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO

> <pd_targets>
{MMP1,MMP2,ADAM12,MMP9,MMP8,MMP12,MMP16,MMP14,MMP13,ADAM17,ADAM9,MMP3,MMP15,MMP26,ADAM10,MMP17,MMP7,ADAMTS5,ADAMTS4}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily","Metallo protease M12B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Extracellular matrix organization","Gene expression (Transcription)",Disease,"Cytokine Signaling in Immune system","Nervous system devel
opment","Signaling by Receptor Tyrosine Kinases","Degradation of the extracellular matrix","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR","Signaling by Nuclear Receptors","
Diseases of metabolism","Signaling by Interleukins","Axon guidance","Signaling by EGFR","Activation of Matrix Metalloproteinases","Collagen degradation","Generic Transcription Pathway","Leishmania inf
ection","GPCR downstream signalling","ESR-mediated signaling","Diseases of glycosylation","Interleukin-4 and Interleukin-13 signaling","EPH-Ephrin signaling","Transcriptional regulation by RUNX2","Lei
shmania parasite growth and survival","G alpha (q) signalling events","Extra-nuclear estrogen signaling","Diseases associated with O-glycosylation of proteins","EPH-ephrin mediated repulsion of cells"
,"RUNX2 regulates genes involved in cell migration","Anti-inflammatory response favouring Leishmania parasite infection","Gastrin-CREB signalling pathway via PKC and MAPK","Defective B3GALTL causes Pe
ters-plus syndrome (PpS)","CD163 mediating an anti-inflammatory response","EGFR Transactivation by Gastrin"}

> <broad_targets>
{ACAN,ADAM28,MMP1,MMP12,MMP13,MMP14,MMP2,MMP3,MMP8,MMP9}

> <broad_moa>
{"matrix metalloprotease inhibitor"}

> <synonyms>
{Ilomastat,142880-36-2,142880362,Galardin,GM6001,"GM 6001",Illomastat,"CS 610",GM-6001,"Ilomastat (GM6001, Galardin)",UNII-I0403ML141,UNIII0403ML141,CHEMBL19611,MFCD03453614,I0403ML141,NCGC00163450-02
,NCGC0016345002,3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE,3(NHYDROXYCARBOXAMIDO)2ISOBUTYLPROPANOYLTRPMETHYLAMIDE,CS-610,CS610,G,T2743,S7157}

> <pdid>
PD008100

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{132519}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 O   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  9 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
31258

> <plate>
HYCPK24645

> <well>
G22

> <supplier_cmpd_name>
WHI-P180

> <ctcr_id>
4471

> <supplier_cmpd_id>
HY-15769

> <smiles>
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC

> <pd_targets>
{FGFR1,KDR,FLT1,EPHB2,CDK2,TTBK1,RET,PIK3R1,KIF5B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","CK1 protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine 
protein kinase Eph family","CMGC protein kinase CDK family","Tyrosine protein kinase Ret family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","Phosphatidylin
ositol kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Tau tubulin kinase (TTBK) family","Receptor tyrosine kinases (RTKs)","CDK1 subfamily","Type V RTKs: FGF (fibroblast growth
 factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Disease,"Signal Transduction","Developmental Biology","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyros
ine Kinases","Nervous system development","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by VEGF","Axon guidance","Generic Transcription Pathway","Signaling by FGFR1 in di
sease","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","EPH-Ephrin signaling","Transcriptional Regulation by TP53","RET signaling","FGFR1 mutant receptor activation","VEGFR2 mediated cell p
roliferation","VEGF binds to VEGFR leading to receptor dimerization","EPHB-mediated forward signaling","Regulation of TP53 Activity","Signaling by activated point mutants of FGFR1","Regulation of TP53
 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{whi-p180,whip180,211555-08-7,211555087,"3-((6,7-dimethoxyquinazolin-4-yl)amino)phenol","3((6,7dimethoxyquinazolin4yl)amino)phenol","4-(3-HYDROXYANILINO)-6,7-DIMETHOXYQUINAZOLINE","4(3HYDROXYANILINO)6
,7DIMETHOXYQUINAZOLINE","JANEX 3","WHI-P180, Hydrochloride","WHIP180, Hydrochloride","3-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol","3((6,7Dimethoxyquinazolin4yl)amino)phenol",CHEMBL127907,3-(6,3(6,7
-dimethoxyquinazolin-4-ylam,7dimethoxyquinazolin4ylam,T2032,"EMD 681500",WHI-P180,681500}

> <pdid>
PD007048

> <targets>
{WHI-P180,Hydrochloride,EGFR,RET,VEGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5687}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
   -7.0890   -1.7246    0.0000 C   0  0
   -6.1774   -2.9158    0.0000 C   0  0
   -5.2654   -4.1077    0.0000 C   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 O   0  0
   -2.8675   -5.1069    0.0000 N   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -2.1519   -3.7886    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    8.1956   -0.1702    0.0000 O   0  0
    8.5484    1.2886    0.0000 C   0  0
    9.9865    1.7152    0.0000 C   0  0
   10.3362    3.1739    0.0000 C   0  0
    9.2477    4.2061    0.0000 C   0  0
    7.8097    3.7795    0.0000 C   0  0
    7.4600    2.3209    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 18 26  1  0
 26 27  2  0
 27 15  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 11  1  0
 34 28  1  0
M  END
> <name>
CCI_2022

> <id>
31259

> <plate>
HYCPK24639

> <well>
A4

> <supplier_cmpd_name>
Tirabrutinib

> <ctcr_id>
14947

> <supplier_cmpd_id>
HY-15771

> <smiles>
CC#CC(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ONO-4059,GS-4059,HY-15771,Tirabrutinib,Tirabrutinib}

> <pdid>
PD052395

> <targets>
{BTK,Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   -8.9814   -2.9992    0.0000 C   0  0
   -7.5416   -3.4196    0.0000 O   0  0
   -7.1846   -4.8774    0.0000 C   0  0
   -8.2701   -5.9126    0.0000 C   0  0
   -7.9164   -7.3703    0.0000 C   0  0
   -9.0046   -8.4038    0.0000 N   0  0
   -8.6534   -9.8621    0.0000 C   0  0
  -10.4441   -7.9791    0.0000 C   0  0
  -11.5323   -9.0126    0.0000 C   0  0
  -12.9718   -8.5878    0.0000 N   0  0
  -14.0594   -9.6208    0.0000 C   0  0
  -13.3230   -7.1295    0.0000 C   0  0
   -6.4771   -7.7928    0.0000 C   0  0
   -6.1201   -9.2506    0.0000 N   0  0
   -4.6795   -9.6712    0.0000 C   0  0
   -3.5958   -8.6341    0.0000 O   0  0
   -4.3225  -11.1290    0.0000 C   0  0
   -2.8827  -11.5494    0.0000 C   0  0
   -5.3916   -6.7576    0.0000 C   0  0
   -5.7452   -5.2998    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 13 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 28  1  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
31260

> <plate>
HYCPK24645

> <well>
G18

> <supplier_cmpd_name>
Osimertinib

> <ctcr_id>
8367

> <supplier_cmpd_id>
HY-15772

> <smiles>
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34

> <pd_targets>
{EGFR,INSR,KCNH2,GSC2,CTSC,ERBB2,ERBB3,ERBB4,REP,ALK,EML4}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel",Transferase,Protease,"Protein Kinase","Potassium channels","Cysteine protease","TK protein kinase group","Voltage-gated potassium channel","Cys
teine protease CA clan","TKL protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase InsR family","Cysteine protease C1A family","TKL protein kinase STKR family","TKL prot
ein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","Voltage-gated ion channels","Peptidases and proteinases","Anti-infective targets","Receptor kinases","Potassium channel
s","CA: Cysteine (C) Peptidases","Viral protein targets","TK: Tyrosine kinase","Voltage-gated potassium channels","C1: Papain","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)","Type I R
TKs: ErbB (epidermal growth factor) receptor family","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Metabolism of proteins",Disease,"Signaling by GPCR","Intracellular signaling by second messengers","Cardiac conduction","Post-translational protein modific
ation","Infectious disease","GPCR downstream signalling","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Asparagine N-linked glycosylation","SARS-CoV Infections","G alpha (q) signalli
ng events","Negative regulation of the PI3K/AKT network","Transport to the Golgi and subsequent modification","SARS-CoV-2 Infection","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and I
ER3 Regulate PI3K/AKT Signaling","ER to Golgi Anterograde Transport","SARS-CoV-2 Genome Replication and Transcription","EGFR Transactivation by Gastrin","Cargo concentration in the ER","Replication of
 the SARS-CoV-2 genome"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{AZD-9291,AZD9291,1421373-65-0,1421373650,Mereletinib,"AZD 9291",Tagrisso,UNII-3C06JJ0Z2O,UNII3C06JJ0Z2O,"Osimertinib free base",3C06JJ0Z2O,"1421373-65-0 (free base)","1421373650 (free base)","Merelet
inib (INN)","Osimertinib (USAN)",osimertinibum,Tube720,"Osimertinib; AZD 9291",Osimertinib;,T3634,T2490,779217,"Osimertinib mesylate",Osimertinib}

> <pdid>
PD009249

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71496458}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8036   -3.1167    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -7.7890   -1.5185    0.0000 N   0  0
   -9.0920   -0.7751    0.0000 C   0  0
  -10.3872   -1.5316    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 N   0  0
   -9.0768   -3.7750    0.0000 C   0  0
   -7.7816   -3.0185    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1742   -4.0242    0.0000 C   0  0
   -2.6753   -5.4380    0.0000 C   0  0
   -1.4855   -6.3515    0.0000 C   0  0
   -0.2491   -5.5022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 11 25  1  0
 25 26  2  0
 26  8  1  0
 26 27  1  0
 27  6  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END
> <name>
CCI_2022

> <id>
31261

> <plate>
HYCPK24638

> <well>
A18

> <supplier_cmpd_name>
Ribociclib

> <ctcr_id>
7904

> <supplier_cmpd_id>
HY-15777

> <smiles>
CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5

> <pd_targets>
{CCNA2,CDK2,CDK4,CDK6,CCNT1,CDK9,CCND3,CCND1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK4 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","G1 Phase","Transcriptional Regulation 
by TP53","Cyclin D associated events in G1","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Ribociclib,1211441-98-3,1211441983,LEE011,LEE-011,"Ribociclib (LEE011)",Kisqali,"LEE 011",UNII-TK8ERE8P56,UNIITK8ERE8P56,TK8ERE8P56,LEE011A,"Ribociclib Free Base","1211441-98-3 (free base)","12114419
83 (free base)",1328934-40-2,1328934402,Ribociclib(LEE011),"Ribociclib (USAN:INN)",Ribociclib-(d6),Ribociclib(d6),Tube013,T6199,778909,S7440}

> <pdid>
PD010313

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{44631912}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2578    0.0000 C   0  0
   -7.7875    6.0109    0.0000 C   0  0
   -7.7854    7.5117    0.0000 N   0  0
   -9.0818    8.2663    0.0000 C   0  0
   -9.0766    9.7663    0.0000 C   0  0
   -7.7750   10.5118    0.0000 N   0  0
   -6.4785    9.7573    0.0000 C   0  0
   -6.4837    8.2573    0.0000 C   0  0
   -7.7698   12.0125    0.0000 C   0  0
   -6.4670   12.7561    0.0000 C   0  0
   -6.4594   14.2561    0.0000 C   0  0
   -7.7547   15.0126    0.0000 C   0  0
   -9.0575   14.2691    0.0000 C   0  0
   -9.0650   12.7692    0.0000 C   0  0
  -10.4931   12.3128    0.0000 C   0  0
  -11.3686   13.5308    0.0000 C   0  0
  -10.4809   14.7399    0.0000 S   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
  2 31  1  0
M  END
> <name>
CCI_2022

> <id>
31262

> <plate>
HYCPK24637

> <well>
E7

> <supplier_cmpd_name>
Brexpiprazole

> <ctcr_id>
11127

> <supplier_cmpd_id>
HY-15780

> <smiles>
c1c(nc2c(c1)ccc(c2)OCCCCN1CCN(CC1)c1cccc2c1ccs2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{913611-97-9,913611979,"913611 97 9",OPC-34712,OPC34712,"OPC 34712",7-(4-(4-(Benzo(b)thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one,7(4(4(Benzo(b)thiophen4yl)piperazin1yl)butoxy)quinolin2(1H)o
ne,"7 (4 (4 (Benzo(b)thiophen 4 yl)piperazin 1 yl)butoxy)quinolin 2(1H) one",UNII-2J3YBM1K8C,UNII2J3YBM1K8C,"UNII 2J3YBM1K8C",2J3YBM1K8C,7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(
1H)-one,7(4(4(1Benzothiophen4yl)piperazin1yl)butoxy)quinolin2(1H)one,"7 (4 (4 (1 Benzothiophen 4 yl)piperazin 1 yl)butoxy)quinolin 2(1H) one",7-(4-(4-(1-benzothiophe,7(4(4(1benzothiophe,"7 (4 (4 (1 be
nzothiophe",T2306,Brexpiprazole}

> <pdid>

> <targets>
{5-HT1A,5-HT2A,¦Á1B-adrenergic receptor,¦Á2C receptors,D2L,5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{11978813}

$$$$
CCI_2022
  SciTegic11012413012D

 65 73  0  0  1  0            999 V2000
   13.9599   -4.0136    0.0000 C   0  0
   12.5708   -3.4477    0.0000 O   0  0
   11.3849   -4.3675    0.0000 C   0  0
   11.5889   -5.8536    0.0000 O   0  0
    9.9950   -3.8013    0.0000 N   0  0
    8.8090   -4.7211    0.0000 C   0  0  1  0  0  0
    9.0101   -6.2084    0.0000 C   0  0
    7.8238   -7.1264    0.0000 C   0  0
   10.3981   -6.7772    0.0000 C   0  0
    7.4191   -4.1548    0.0000 C   0  0
    7.2151   -2.6688    0.0000 O   0  0
    6.2352   -5.0730    0.0000 N   0  0
    6.2725   -6.5725    0.0000 C   0  0
    4.8578   -7.0713    0.0000 C   0  0
    3.9463   -5.8801    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0  1  0  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.3339    2.5831    0.0000 C   0  0  1  0  0  0
   -4.8257    2.7399    0.0000 O   0  0
   -5.7073    1.5263    0.0000 C   0  0
   -7.1991    1.6831    0.0000 C   0  0
   -8.0808    0.4696    0.0000 C   0  0
   -7.4707   -0.9007    0.0000 C   0  0
   -5.9789   -1.0575    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -9.5733    0.6264    0.0000 C   0  0
  -10.3037    1.9220    0.0000 C   0  0
  -11.7704    1.6078    0.0000 N   0  0
  -11.9248    0.1158    0.0000 C   0  0
  -10.5535   -0.4921    0.0000 N   0  0
  -13.2233   -0.6367    0.0000 C   0  0  2  0  0  0
  -13.2378   -2.1248    0.0000 C   0  0
  -14.6755   -2.5528    0.0000 C   0  0
  -15.5267   -1.3177    0.0000 C   0  0
  -14.6152   -0.1265    0.0000 N   0  0
  -15.0334    1.3122    0.0000 C   0  0
  -13.9949    2.3946    0.0000 O   0  0
  -16.4907    1.6711    0.0000 C   0  0  1  0  0  0
  -16.9095    3.1123    0.0000 N   0  0
  -18.3668    3.4711    0.0000 C   0  0
  -19.4053    2.3887    0.0000 O   0  0
  -18.7855    4.9123    0.0000 O   0  0
  -20.2420    5.2710    0.0000 C   0  0
  -17.5320    0.5902    0.0000 C   0  0
  -18.9881    0.9505    0.0000 C   0  0
  -17.1164   -0.8511    0.0000 C   0  0
   -2.4515    3.7970    0.0000 C   0  0
   -3.0589    5.1686    0.0000 C   0  0
   -2.1749    6.3804    0.0000 C   0  0
   -0.6834    6.2208    0.0000 C   0  0
   -0.0760    4.8493    0.0000 C   0  0
   -0.9600    3.6375    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  1
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 17  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
 35 26  1  0
 35 36  2  0
 36 37  1  0
 37 25  1  0
 37 38  2  0
 38 22  1  0
 31 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 39  1  0
 44 42  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 44  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  6
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 51 57  1  0
 57 58  1  0
 57 59  1  0
 27 60  1  1
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 60  1  0
M  END
> <name>
CCI_2022

> <id>
31263

> <plate>
HYCPK24636

> <well>
D21

> <supplier_cmpd_name>
Elbasvir

> <ctcr_id>
11295

> <supplier_cmpd_id>
HY-15789

> <smiles>
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1N=CC(=N1)c1ccc2n3[C@@H](Oc4cc(ccc4-c3cc2c1)C1C=NC(=N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DTXSID10160043,AKOS025401976,AC-27741,AC27741,AC-28948,AC28948,T4544,Elbasvir}

> <pdid>
PD099005

> <targets>
{HCV NS5A,HCV}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{71710947}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    0.9523   -6.4967    0.0000 C   0  0
   -0.5389   -6.3343    0.0000 C   0  0
    0.0659   -7.7068    0.0000 C   0  0
    1.5571   -7.8703    0.0000 C   0  0
    2.1616   -9.2431    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  4 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  3  0
M  END
> <name>
CCI_2022

> <id>
31264

> <plate>
HYCPK24641

> <well>
J21

> <supplier_cmpd_name>
GNE0877

> <ctcr_id>
11483

> <supplier_cmpd_id>
HY-15796

> <smiles>
Cc1nn(cc1Nc1ncc(c(n1)NC)C(F)(F)F)C(C)(C)C#N

> <pd_targets>
{LRRK2,TTK,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 1","TKL protein kinase group","Other protein kinase group","Cytochrome P450 family 1A","TKL protein kinase LRRK family","Other
 protein kinase TTK family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP1 family","TKL: Tyrosine kinase-like","Other protein kinases","Leucine-rich repeat kinase (LRRK) family","TTK family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by Non-Receptor Tyrosine Kinases","Biological oxidations","Signaling by PTK6","Phase I - Functionalization of compounds","PTK6 promotes HIF1A stabilization
","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE087,GNE-0877,GNE0877,1374828-69-9,1374828699,UNII-ANGHS285FG,UNIIANGHS285FG,ANGHS285FG,CHEMBL3122113,GTPL9393,SCHEMBL4561063,C14H16F3N7,HMS3653E18,AMY16361,AOB87141,BCP09654,EX-A2062,EXA2062,"GNE 0
877",2434AH,BDBM50448118,MFCD28098661,s7367,AKOS027250747,ZINC103260600,CCG-267909,CCG267909,SB17,T6031}

> <pdid>
PD010334

> <targets>
{LRRK2}

> <classes>
{Autophagy}

> <pubchem_cids>
{69093374}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8756    9.7586    0.0000 N   0  0
   -5.0848   10.6246    0.0000 C   0  0
   -4.6141   12.0488    0.0000 C   0  0
   -3.1141   12.0412    0.0000 N   0  0
   -2.6578   10.6123    0.0000 C   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  6
 10 19  2  0
 19  6  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 27 33  1  0
 33 34  2  0
 34 24  1  0
M  END
> <name>
CCI_2022

> <id>
31265

> <plate>
HYCPK24639

> <well>
A12

> <supplier_cmpd_name>
UNC2881

> <ctcr_id>
12813

> <supplier_cmpd_id>
HY-15798

> <smiles>
CCCCNc1ncc(c(N[C@@H]2CC[C@H](CC2)O)n1)C(=O)NCc1ccc(n2ccnc2)cc1

> <pd_targets>
{TYRO3,MERTK,AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNC2881,1493764-08-1,1493764081,CHEMBL3093756,SCHEMBL16435501,SCHEMBL17167888,AOB6195,C25H33N7O2,HMS3653M12,HMS3747I07,BCP12436,EX-A2176,EXA2176,"UNC 2881",UNC-2881,UNC-2882,UNC2882,2784AH,BDBM504442
41,s7325,AKOS024464756,AKOS026750571,ZINC103239230,ZINC205861137,ZINC252586,T2629}

> <pdid>
PD010351

> <targets>
{"TAM Receptor",AXL,Mer,Tyro3}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71721525}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8978   -2.2504    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1017    3.7333    0.0000 S   0  0
   -7.8053    4.4878    0.0000 O   0  0
   -9.1067    5.2333    0.0000 O   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -12.9996    2.9726    0.0000 C   0  0
  -14.2999    3.7205    0.0000 C   0  0
  -14.3023    5.2205    0.0000 C   0  0
  -13.0045    5.9726    0.0000 C   0  0
  -11.7042    5.2247    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  3  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  7 33  1  0
M  END
> <name>
CCI_2022

> <id>
31266

> <plate>
HYCPK24640

> <well>
E7

> <supplier_cmpd_name>
AZD1283

> <ctcr_id>
13028

> <supplier_cmpd_id>
HY-15799

> <smiles>
CCOC(=O)c1c(nc(c(c1)C#N)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccccc1)C

> <pd_targets>
{P2RY12,CYP2C9,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Nucleotide-like rec
eptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Purine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","P2Y receptors","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized prore
solving mediators (SPMs)","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Nucleotide-like (purinergic) receptors",Xenobiotics,
"Biosynthesis of maresins","P2Y receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{AZD1283,919351-41-0,919351410,AZD-1283,CHEMBL2419490,"AZD 1283",4ntj,GTPL7360,SCHEMBL3216200,BCP10803,EX-A1805,EXA1805,BDBM50439277,MFCD26395344,ZINC96283078,AKOS030211015,CS-3256,CS3256,NCGC00390624
-01,NCGC0039062401,HY-15799,HY15799,QC-11694,QC11694,"AZD1283, >=98 (HPLC)",Q27074703,AZJ,T3536}

> <pdid>
PD049776

> <targets>
{P2Y12,P2Y Receptor}

> <classes>
{Neuroscience,GPCR/G Protein}

> <pubchem_cids>
{23649325}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6051    5.9945    0.0000 N   0  0
   -3.9026    5.2401    0.0000 S   0  0
   -5.2044    5.9854    0.0000 O   0  0
   -3.8976    3.7401    0.0000 O   0  0
   -5.1990    4.4856    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  2  0
 28 17  1  0
M  END
> <name>
CCI_2022

> <id>
31267

> <plate>
HYCPK24642

> <well>
M3

> <supplier_cmpd_name>
Bromosporine

> <ctcr_id>
6178

> <supplier_cmpd_id>
HY-15815

> <smiles>
CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(NS(=O)(=O)C)c3

> <pd_targets>
{BRD9,CECR2,BRD4,BRD7,ATAD2}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","3.6.1.3 ATPases","
Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al Regulation by TP53","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Regulation of TP53 Activity","TFAP2 (AP-2) family regulates transcription of growth factors and
 their receptors","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{Bromosporine,1619994-69-2,1619994692,CHEMBL3133807,Bioomosporine,Bromorsporine,GTPL8234,SCHEMBL17359131,C17H20N6O4S,AOB6807,"Bromosporine, >=98 (HPLC)",HMS3653C21,2286AH,BDBM50504160,MFCD26142669,NSC
768126,s7233,ZINC95616589,AKOS024458332,CCG-268692,CCG268692,CS-,CS,T6255,S7233}

> <pdid>
PD000022

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
{72943187}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
    6.4430   -1.8404    0.0000 C   0  0
    7.3249   -3.0538    0.0000 O   0  0
    7.0537   -0.4695    0.0000 N   0  0
    8.5462   -0.3118    0.0000 C   0  0  2  0  0  0
    9.4261   -1.5277    0.0000 C   0  0
    8.8143   -2.8972    0.0000 O   0  0
    9.1568    1.0592    0.0000 C   0  0
   10.6483    1.2189    0.0000 C   0  0
   11.2558    2.5903    0.0000 C   0  0
   10.3718    3.8022    0.0000 C   0  0
    8.8804    3.6426    0.0000 C   0  0
    8.2729    2.2711    0.0000 C   0  0
   12.7473    2.7500    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 25 29  1  0
M  END
> <name>
CCI_2022

> <id>
31268

> <plate>
HYCPK24644

> <well>
F12

> <supplier_cmpd_name>
Ulixertinib

> <ctcr_id>
11915

> <supplier_cmpd_id>
HY-15816

> <smiles>
[nH]1c(cc(c1)c1cc(ncc1Cl)NC(C)C)C(=O)N[C@H](CO)c1cc(ccc1)Cl

> <pd_targets>
{MAPK1,MAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{Ulixertinib,869886-67-9,869886679,VRT752271,BVD-523,BVD523,UNII-16ZDH50O1U,UNII16ZDH50O1U,"Ulixertinib (INN)","Ulixertinib (BVD-523)","Ulixertinib (BVD523)","Ulixertinib (BVD-523, VRT752271)","Ulixer
tinib (BVD523, VRT752271)",16ZDH50O1U,CHEMBL3590106,"869886-67-9 (free base)","869886679 (free base)","Ulixertinib (BVD-523,VRT752271)","Ulixertinib (BVD523,VRT752271)","BVD523 HCl",T7005}

> <pdid>
PD012525

> <targets>
{ERK,ERK2}

> <classes>
{MAPK,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{11719003}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -7.7918    1.4876    0.0000 C   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -9.0794   -0.7689    0.0000 F   0  0
  -10.3898    1.4745    0.0000 C   0  0
  -10.3974    2.9744    0.0000 C   0  0
   -9.1021    3.7310    0.0000 C   0  0
   -9.1098    5.2310    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
31269

> <plate>
HYCPK24634

> <well>
F19

> <supplier_cmpd_name>
CAY10566

> <ctcr_id>
14121

> <supplier_cmpd_id>
HY-15823

> <smiles>
Cc1oc(nn1)c2ccc(nn2)N3CCC(CC3)Oc4cc(F)ccc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15823,CAY10566,CAY10566}

> <pdid>
PD020408

> <targets>
{Stearoyl-CoA Desaturase (SCD)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    5.2107    7.4939    0.0000 C   0  0
    5.2073    5.9939    0.0000 N   0  0
    3.9066    5.2468    0.0000 C   0  0
    3.9032    3.7468    0.0000 C   0  0
    5.2006    2.9938    0.0000 N   0  0
    6.5013    3.7410    0.0000 C   0  0
    6.5047    5.2410    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    3.9001    0.7439    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    6.4972   -0.7578    0.0000 C   0  0
    6.4982    0.7422    0.0000 C   0  0
    5.1998   -3.0078    0.0000 O   0  0
    6.5001   -3.7572    0.0000 C   0  0
    6.5023   -5.2572    0.0000 F   0  0
    7.7983   -3.0057    0.0000 F   0  0
    7.8001   -4.5055    0.0000 F   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.9095   -2.9665    0.0000 N   0  0
   -4.4013   -3.1233    0.0000 N   0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -6.4775   -1.4442    0.0000 C   0  0
   -7.4798   -2.5602    0.0000 O   0  0
   -6.9433   -0.0184    0.0000 N   0  0
   -1.9091   -4.0818    0.0000 C   0  0
   -2.3746   -5.5086    0.0000 C   0  0
   -1.3730   -6.6252    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <name>
CCI_2022

> <id>
31270

> <plate>
HYCPK24638

> <well>
A20

> <supplier_cmpd_name>
NMS-1286937

> <ctcr_id>
11624

> <supplier_cmpd_id>
HY-15828

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)OC(F)(F)F)Nc1ncc2CCc3c(c2n1)n(nc3C(=O)N)CCO

> <pd_targets>
{PLK1,FLT3,MELK,PLK2,PLK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","Tyrosine protein kinase PDGFR family","CAMK protei
n kinase CAMK1 family","CAMK protein kinase MELK subfamily","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","CAMK-like (CAMKL)
 family","Polo-like kinase (PLK) family","Receptor tyrosine kinases (RTKs)","MELK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Disease,"Gene expression (Transcription)",Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Mitotic G2-G2/M p
hases","Signaling by Insulin receptor","Leishmania infection","Generic Transcription Pathway","G2/M Transition","Insulin receptor signalling cascade","Leishmania parasite growth and survival","Transcr
iptional Regulation by TP53","Centrosome maturation","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Loss of proteins requ
ired for interphase microtubule organization from the centrosome","PI3K Cascade","CD163 mediating an anti-inflammatory response","Regulation of TP53 Activity through Phosphorylation","Loss of Nlp from
 mitotic centrosomes"}

> <broad_targets>
{FLT3,PLK1,PLK2,PLK3}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{MSP93,NMS-1286937,NMS1286937,1034616-18-6,1034616186,NMS-P937,NMSP937,Onvansertib,"NMS-P937 (NMS1286937)","NMSP937 (NMS1286937)",UNII-67RM91WDHQ,UNII67RM91WDHQ,"Onvansertib free base",67RM91WDHQ,CHEM
BL1738758,PCM-075,PCM075,"Onvansertib (USAN)","NMS 1286937",GTPL7918,"NMS P937",SCHEMBL1228019,C24H27F3N8O3,HMS3653G0,T6247}

> <pdid>
PD012524

> <targets>
{PLK,PLK1,PLK2,PLK3,Apoptosis,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{49792852}

$$$$
CCI_2022
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    0.7390    8.7116    0.0000 C   0  0
   -0.7610    8.7069    0.0000 C   0  0
    0.9508   -6.4988    0.0000 C   0  0
    1.3101   -7.9371    0.0000 N   0  0
    0.0286   -8.7167    0.0000 C   0  0
   -1.1089   -7.7388    0.0000 N   0  0
   -0.5304   -6.3549    0.0000 O   0  0
   -0.0940  -10.2124    0.0000 C   0  0
    1.0684  -11.1526    0.0000 C   0  0
    0.8337  -12.6341    0.0000 C   0  0
   -0.5667  -13.1716    0.0000 C   0  0
   -1.7324  -12.2276    0.0000 C   0  0
   -1.4977  -10.7461    0.0000 C   0  0
   -0.8045  -14.6535    0.0000 O   0  0
   -2.2064  -15.1893    0.0000 C   0  0
   -2.4442  -16.6704    0.0000 F   0  0
   -3.3705  -14.2433    0.0000 F   0  0
   -3.6078  -15.7242    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
  4 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
31271

> <plate>
HYCPK24645

> <well>
A9

> <supplier_cmpd_name>
BAY 87-2243

> <ctcr_id>
11404

> <supplier_cmpd_id>
HY-15836

> <smiles>
Cc1cc(nn1Cc1cc(ncc1)N1CCN(CC1)C1CC1)c1nc(no1)c1ccc(cc1)OC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HIF1A}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{"AY 87224",C26H26F3N7O2,"BAY 87-2243","BAY 872243",1227158-85-1,1227158851,BAY87-2243,BAY872243,bay-87-2243,bay872243,SCHEMBL2359661,CHEMBL4303384,AOB5910,BCP09519,EX-A2031,EXA2031,2255AH,NSC781016,N
SC795507,s7309,ZINC68206550,AKOS026750511,CCG-269886,CCG269886,NSC-781016,NSC-795507,NCGC00378636-03,NCGC0037863603,AK547118,BS-15,BS15,T2488}

> <pdid>
PD063208

> <targets>
{HIF-1¦Á,Ferroptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{67377767}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 N   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -1.3029  -10.5937    0.0000 O   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 N   0  0
   -5.1646   -7.1161    0.0000 N   0  0
   -6.1704   -8.2290    0.0000 C   0  0
   -7.6370   -7.9146    0.0000 C   0  0
   -8.0981   -6.4872    0.0000 O   0  0
   -7.0924   -5.3742    0.0000 C   0  0
   -5.6258   -5.6886    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31272

> <plate>
HYCPK24643

> <well>
F18

> <supplier_cmpd_name>
SAR-260301

> <ctcr_id>
15532

> <supplier_cmpd_id>
HY-15837

> <smiles>
C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=O)C=C(N3)N4CCOCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15837,SAR-260301,SAR-260301}

> <pdid>
PD049835

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
   -5.3894   -6.7591    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8794   -1.4442    0.0000 N   0  3
    4.3452   -0.0183    0.0000 O   0  5
    4.8818   -2.5602    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  9  1  0
 19 13  1  0
 12 20  1  0
 20 21  1  0
 20 22  2  0
M  CHG  2  20   1  21  -1
M  END
> <name>
CCI_2022

> <id>
31273

> <plate>
HYCPK24639

> <well>
M9

> <supplier_cmpd_name>
ID-8

> <ctcr_id>
7883

> <supplier_cmpd_id>
HY-15838

> <smiles>
COc1ccc(cc1)n2c(C)c(c3ccc(O)cc23)[N+]([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{D,ID-8,ID8,147591-46-6,147591466,1-(4-Methoxyphenyl)-2-methyl-3-nitro-1H-indol-6-ol,1(4Methoxyphenyl)2methyl3nitro1Hindol6ol,"ID 8",1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol,1(4methoxyphenyl)2me
thyl3nitroindol6ol,"Cambridge id 5280205",Oprea1_439044,Oprea1439044,Oprea1-439044,"Oprea1 439044",Oprea1_684907,Oprea1684907,Oprea1-684907,"Oprea1 684907",CBDivE_013358,CBDivE013358,CBDivE-013358,"CB
DivE 013358",MLS006011013,SCHEMBL4063265,CHEMBL3185434,AOB5765,DTXSID0035510,T2431,S7327}

> <pdid>
PD010349

> <targets>
{DYRK}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{791637}

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
   16.1268    0.6107    0.0000 C   0  0
   15.0251   -0.4073    0.0000 N   0  0
   13.5916    0.0372    0.0000 C   0  0
   13.2604    1.5002    0.0000 O   0  0
   12.4892   -0.9813    0.0000 C   0  0
   12.8230   -2.4437    0.0000 C   0  0
   11.7235   -3.4640    0.0000 C   0  0
   10.2901   -3.0219    0.0000 C   0  0
    9.9563   -1.5595    0.0000 C   0  0
   11.0559   -0.5391    0.0000 C   0  0
   10.7189    0.9234    0.0000 N   0  0
    9.2842    1.3637    0.0000 C   0  0
    8.1881    0.3397    0.0000 N   0  0
    6.7532    0.7768    0.0000 C   0  0
    6.4144    2.2381    0.0000 N   0  0
    7.5104    3.2621    0.0000 C   0  0
    8.9453    2.8250    0.0000 C   0  0
   10.0413    3.8490    0.0000 Cl  0  0
    5.6545   -0.2456    0.0000 N   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.5248    2.0134    0.0000 N   0  0
   -3.8953    1.3942    0.0000 C   0  0
   -5.1144    2.2683    0.0000 C   0  0
   -4.9670    3.7610    0.0000 N   0  0
   -3.6005    4.3797    0.0000 C   0  0
   -2.3815    3.5057    0.0000 C   0  0
   -6.1849    4.6380    0.0000 C   0  0
   -6.0353    6.1314    0.0000 C   0  0
   -7.2525    7.0079    0.0000 O   0  0
    2.4522    2.0983    0.0000 C   0  0
    3.8856    1.6562    0.0000 C   0  0
    3.4574   -2.2889    0.0000 O   0  0
    4.8916   -2.7284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 25 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 23 38  1  0
 38 39  2  0
 39 20  1  0
 21 40  1  0
 40 41  1  0
M  END
> <name>
CCI_2022

> <id>
31274

> <plate>
HYCPK24639

> <well>
M13

> <supplier_cmpd_name>
CEP-37440

> <ctcr_id>
12626

> <supplier_cmpd_id>
HY-15841

> <smiles>
CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1c(c2c(C[C@H](CCC2)N2CCN(CC2)CCO)cc1)OC

> <pd_targets>
{ALK,PTK2,INSR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","TKL protein kinase STKR family","Tyrosine protein kinase Fak family","Tyrosine protein kinase InsR family","TKL pr
otein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) rec
eptor family","Fak family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Intracellular signaling by second messengers","Leishmania infection","PIP3 activates AKT signaling","Parasite infection","Negative regulation of th
e PI3K/AKT network","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ALK}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{CEP-37440,CEP37440,1391712-60-9,1391712609,UNII-O3MNS8782H,UNIIO3MNS8782H,O3MNS8782H,CHEMBL3951811,"Alk-fak inhibitor CEP-37440","Alkfak inhibitor CEP37440",GTPL9698,SCHEMBL15269443,EX-A1543,EXA1543,
BDBM50193811,MFCD28009441,NSC781148,NSC800983,ZINC146905479,DB13060,NSC-781148,NSC-800983,SB16849,"compound 2",T2655}

> <pdid>
PD057153

> <targets>
{ALK,FAK}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71721648}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 10  1  0
 22 23  2  0
M  END
> <name>
CCI_2022

> <id>
31275

> <plate>
HYCPK24644

> <well>
I15

> <supplier_cmpd_name>
SF1670

> <ctcr_id>
11787

> <supplier_cmpd_id>
HY-15842

> <smiles>
CC(C)(C)C(=O)Nc1cc2c(cc1)c1ccccc1C(=O)C2=O

> <pd_targets>
{LCK,PTPRC,PTPN13,CTSS,CTSL}

> <pathway_gtopdb>
{Enzyme,Kinase,Phosphatase,Protease,"Protein Kinase","Protein Phosphatase","Cysteine protease","TK protein kinase group","Tyrosine protein phosphatase","Cysteine protease CA clan","Tyrosine protein ki
nase Src family","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","Receptor kinases","Receptor tyrosine phosphatase (RTP) family","CA: Cysteine (C) Peptidases","TK: Tyrosine kinase","C1: Papain","
Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Immune System","Infectious disease","Nervous system development","Cytokine Signaling in Immune system","Adaptive Immune System","HIV Infection","Axon guidance","Signa
ling by Interleukins","Class I MHC mediated antigen processing & presentation","SARS-CoV Infections","Host Interactions of HIV factors","Semaphorin interactions","Interleukin-1 family signaling","Anti
gen processing-Cross presentation","SARS-CoV-1 Infection","The role of Nef in HIV-1 replication and disease pathogenesis","Other semaphorin interactions","Interleukin-37 signaling","Endosomal/Vacuolar
 pathway","Attachment and Entry","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SF1670,345630-40-2,345630402,"PTP CD45 Inhibitor",SF1670(PTENinhibitor),"N-(9,10-Dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethyl-propanamide","N(9,10Dihydro9,10dioxo2phenanthrenyl)2,2dimethylpropana
mide",CHEMBL51314,"N-(9,10-dioxophenanthren-2-yl)-2,2-dimethylpropanamide","N(9,10dioxophenanthren2yl)2,2dimethylpropanamide",N-(9,N(9,10-dioxo-9,10dioxo9,10-dihydrophenanthren-2-yl)pi,10dihydrophenan
thren2yl)pi,T6667}

> <pdid>
PD010355

> <targets>
{PTEN,Autophagy,Phosphatase}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{9926586}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0
    0.3384    5.5341    0.0000 C   0  0
    1.4233    6.5700    0.0000 C   0  0
    2.8628    6.1485    0.0000 C   0  0
    3.2175    4.6910    0.0000 C   0  0
    4.6571    4.2695    0.0000 Cl  0  0
    2.1327    3.6551    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20  4  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
CCI_2022

> <id>
31276

> <plate>
HYCPK24640

> <well>
G14

> <supplier_cmpd_name>
HS38

> <ctcr_id>
15168

> <supplier_cmpd_id>
HY-15847

> <smiles>
CC(SC1=Nc2c(cnn2c3cccc(Cl)c3)C(=O)N1)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15847,HS38,HS38}

> <pdid>
PD080352

> <targets>
{DAPK}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 N   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0888   -8.2588    0.0000 C   0  0
   10.3875   -7.5065    0.0000 C   0  0
   11.6892   -8.2520    0.0000 C   0  0
   12.9857   -7.4975    0.0000 C   0  0
   12.9805   -5.9975    0.0000 C   0  0
   11.6789   -5.2520    0.0000 C   0  0
   10.3824   -6.0065    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
31277

> <plate>
HYCPK24640

> <well>
E21

> <supplier_cmpd_name>
AdipoRon

> <ctcr_id>
7885

> <supplier_cmpd_id>
HY-15848

> <smiles>
O=C(COc1ccc(cc1)C(=O)c2ccccc2)NC3CCN(CC3)Cc4ccccc4

> <pd_targets>
{ADIPOR2,ADIPOR1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Adiponectin receptors"}

> <pathway_reactome>
{Metabolism,"Integration of energy metabolism","AMPK inhibits chREBP transcriptional activation activity"}

> <broad_targets>
{ADIPOR1,ADIPOR2}

> <broad_moa>
{"adiponectin receptor agonist"}

> <synonyms>
{AdipoRon,924416-43-3,924416433,2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide,2(4benzoylphenoxy)N(1benzylpiperidin4yl)acetamide,SC-396658,SC396658,CHEMBL3393145,MFCD08271060,2-(4-Benzoylphe
noxy)-N-(1-(phenylmethyl)-4-piperidinyl)acetamide,2(4Benzoylphenoxy)N(1(phenylmethyl)4piperidinyl)acetamide,C27H28N2O3,Acetamide,2-(4-benzoylphenoxy)-N-(1-(phenylmethyl)-4-p,2(4benzoylphenoxy)N(1(phen
ylmethyl)4p,T2257,S7365}

> <pdid>
PD010335

> <targets>
{Adiponectin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{16307093}

$$$$
CCI_2022
  SciTegic11012413012D

 39 41  0  0  1  0            999 V2000
    7.6943    4.8700    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 O   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.2144    7.4965    0.0000 C   0  0
   -6.5146    8.2445    0.0000 C   0  0
   -6.5171    9.7445    0.0000 C   0  0
   -5.2192   10.4966    0.0000 C   0  0
   -3.9190    9.7487    0.0000 C   0  0
   -3.9166    8.2487    0.0000 C   0  0
   -5.2217   11.9973    0.0000 C   0  0
   -6.5207   12.7474    0.0000 C   0  0
   -6.5208   14.2474    0.0000 C   0  0
   -5.2218   14.9974    0.0000 C   0  0
   -3.9227   14.2475    0.0000 C   0  0
   -2.6237   14.9975    0.0000 F   0  0
   -3.9227   12.7475    0.0000 C   0  0
   -6.5046    5.2383    0.0000 C   0  0
   -6.4975    3.7383    0.0000 F   0  0
   -7.8000    4.4819    0.0000 F   0  0
   -7.8075    5.9817    0.0000 F   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
   -3.8967    0.7484    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 13 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 11  1  0
  3 37  1  0
 37 38  2  0
 37 39  1  0
M  END
> <name>
CCI_2022

> <id>
31278

> <plate>
HYCPK24634

> <well>
F21

> <supplier_cmpd_name>
LP-533401 hydrochloride

> <ctcr_id>
14122

> <supplier_cmpd_id>
HY-15849A

> <smiles>
Cl.N[C@@H](Cc1ccc(cc1)c2cc(OC(c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc(N)n2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15849A,"LP-533401 hydrochloride","LP-533401 hydrochloride"}

> <pdid>
PD053786

> <targets>
{Tryptophan Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 46  0  0  0  0            999 V2000
   11.5776   -5.2809    0.0000 Cl  0  0
    9.0755  -14.2726    0.0000 N   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
  -10.4010    1.4661    0.0000 C   0  0
  -11.6975    0.7116    0.0000 C   0  0
  -12.9991    1.4571    0.0000 C   0  0
  -13.0044    2.9571    0.0000 C   0  0
  -11.7079    3.7116    0.0000 C   0  0
  -10.4063    2.9662    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8704   -5.2548    0.0000 C   0  0
   -2.5687   -6.0003    0.0000 C   0  0
   -2.5635   -7.5003    0.0000 C   0  0
   -3.8599   -8.2548    0.0000 C   0  0
   -3.8547   -9.7548    0.0000 F   0  0
   -5.1616   -7.5094    0.0000 C   0  0
   -5.1668   -6.0094    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 22 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 35  1  0
 32 42  2  0
 42 20  1  0
 18 43  1  0
 43 44  2  0
 44 15  1  0
M  END
> <name>
CCI_2022

> <id>
31279

> <plate>
HYCPK24634

> <well>
P10

> <supplier_cmpd_name>
AP-III-a4 (hydrochloride)

> <ctcr_id>
14246

> <supplier_cmpd_id>
HY-15858A

> <smiles>
Cl.NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCC3CCCCC3)nc(NCc4ccc(F)cc4)n2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ENOblock hydrochloride",HY-15858A,"AP-III-a4 (hydrochloride)","AP-III-a4 (hydrochloride)"}

> <pdid>
PD044118

> <targets>
{Enolase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 N   0  0
   -6.4870   -5.2597    0.0000 C   0  0
   -7.7931   -3.0141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
CCI_2022

> <id>
31280

> <plate>
HYCPK24634

> <well>
H3

> <supplier_cmpd_name>
Atglistatin

> <ctcr_id>
7869

> <supplier_cmpd_id>
HY-15859

> <smiles>
CN(C)C(=O)Nc1cccc(c1)c2ccc(cc2)N(C)C

> <pd_targets>
{PNPLA2}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Acyl chain remodeling of DAG and TAG"}

> <broad_targets>
{}

> <broad_moa>
{"adipose triglyceride lipase inhibitor"}

> <synonyms>
{Atglistatin,1469924-27-3,1469924273,"3-(4'-(Dimethylamino)-(1,1'-biphenyl)-3-yl)-1,1-dimethylurea","3(4'(Dimethylamino)(1,1'biphenyl)3yl)1,1dimethylurea",CHEMBL3823931,MFCD28009494,"3-(4'-(Dimethylam
ino)-biphenyl-3-yl)-1,1-dimethylurea","3(4'(Dimethylamino)biphenyl3yl)1,1dimethylurea","3-(3-(4-(dimethylamino)phenyl)phenyl)-1,1-dimethylurea","3(3(4(dimethylamino)phenyl)phenyl)1,1dimethylurea",SCHE
MBL15186954,T1875,S7364}

> <pdid>
PD010336

> <targets>
{ATGL}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{71699712}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 N   0  3
    1.2863    8.2560    0.0000 O   0  5
   -1.3116    8.2478    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8617   -2.2496    0.0000 C   0  0
   -5.1782    0.0303    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  2  0
 15 23  1  0
 23  2  1  0
  3 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  CHG  2  11   1  12  -1
M  END
> <name>
CCI_2022

> <id>
31281

> <plate>
HYCPK24645

> <well>
D18

> <supplier_cmpd_name>
FLI-06

> <ctcr_id>
7870

> <supplier_cmpd_id>
HY-15860

> <smiles>
CC1=C(C(c2ccc(cc2)[N+]([O-])=O)C3=C(CC(C)(C)CC3=O)N1)C(=O)OC4CCCCC4

> <pd_targets>
{CCNA1,CCNA2,CDK2,APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,NOTCH1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Protease,"Protein Kinase","Aspartic protease","CMGC protein kinase group","Aspartic protease AD clan","CMGC protein kinase CDK family","Aspartic protease A22A sub
family","CMGC protein kinase CDC2 subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{"Other protein targets","Notch receptors"}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of glycosylation","Diseases associated with O-glycosylation of proteins","Defective LFNG causes SCDO3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FLI-06,FLI06,313967-18-9,313967189,"FLI 06",CHEMBL3604460,C25H30N2O5,Oprea1_143746,Oprea1143746,Oprea1-143746,"Oprea1 143746",Oprea1_499413,Oprea1499413,Oprea1-499413,"Oprea1 499413",SCHEMBL15536952,
AOB2707,EX-A294,EXA294,SYN5099,HMS3653A22,HMS3886B15,BCP09289,2412AH,BDBM50110176,MFCD00330996,s7399,STK368879,AKOS000650664,CCG-269112,CCG269112,MCULE-5112819342,MCULE5112819342,T3075,S7399}

> <pdid>
PD010323

> <targets>
{Gamma-secretase,Notch}

> <classes>
{Stem Cells & Wnt,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{3103157}

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    1.2951   -5.2547    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 N   0  0
    2.5895   -6.0034    0.0000 N   0  0
    4.1872   -9.7254    0.0000 C   0  0
    3.3014  -10.9347    0.0000 C   0  0
    3.9068  -12.3071    0.0000 C   0  0
    5.3980  -12.4690    0.0000 C   0  0
    6.2839  -11.2586    0.0000 C   0  0
    5.6784   -9.8874    0.0000 C   0  0
    6.2932   -8.5192    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 20  1  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
31282

> <plate>
HYCPK24642

> <well>
N6

> <supplier_cmpd_name>
Inauhzin

> <ctcr_id>
11591

> <supplier_cmpd_id>
HY-15869

> <smiles>
CCC(Sc1nc2c(nn1)c1ccccc1[nH]2)C(=O)N1c2ccccc2Sc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{s6744,inauhzin,309271-94-1,309271941,CBKinase1_002235,CBKinase1002235,CBKinase1-002235,"CBKinase1 002235",CBKinase1_014635,CBKinase1014635,CBKinase1-014635,"CBKinase1 014635",Oprea1_520286,Oprea15202
86,Oprea1-520286,"Oprea1 520286",Oprea1_774067,Oprea1774067,Oprea1-774067,"Oprea1 774067",SCHEMBL12821588,AOB1271,EX-A360,EXA360,SYN5075,BCP08991,3735AH,MFCD01819836,STK760853,AKOS001755077,MCULE-1250
539740,MCULE1250539740,AS-16441,AS16441,DA-33531,DA33531,HY-15869,HY15869,FT-0700284,FT0700284,J-018196,J018196,T1887,Inauhzin}

> <pdid>
PD012521

> <targets>
{SIRT1,MDM-2/p53,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5494506}

$$$$
CCI_2022
  SciTegic11012413012D

 31 31  0  0  1  0            999 V2000
    6.4921   -0.7549    0.0000 C   0  0
    5.1933   -1.5053    0.0000 O   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 S   0  0
    6.4848   -8.2644    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  2  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 S   0  0
   -5.2029    2.9932    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    8.9928   -2.2561    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  6
 14 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
31283

> <plate>
HYCPK24640

> <well>
K17

> <supplier_cmpd_name>
FTI-277 (hydrochloride)

> <ctcr_id>
11739

> <supplier_cmpd_id>
HY-15872A

> <smiles>
COC(=O)[C@H](CCSC)NC(=O)c1c(cc(cc1)NC[C@H](CS)N)c1ccccc1.Cl

> <pd_targets>
{FNTA,FNTB,FFP,FTL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase}

> <pathway_chembl>
{Enzymes,"2.5.1.58 Protein farnesyltransferase"}

> <pathway_reactome>
{"Signal Transduction","Vesicle-mediated transport","Signaling by GPCR","Membrane Trafficking","GPCR downstream signalling","trans-Golgi Network Vesicle Budding","G alpha (i) signalling events","Golgi
 Associated Vesicle Biogenesis","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FTI 277 HCl",180977-34-8,180977348,"FTI-277 hydrochloride","FTI277 hydrochloride","FTI-277 (hydrochloride)","FTI277 (hydrochloride)","FTI-277 HCl","FTI277 HCl","180977-34-8 (HCl)","180977348 (HCl)",
SCHEMBL8492805,EX-A2211,EXA2211,HY-15872A,HY15872A,s7465,CCG-269578,CCG269578,CS-3863,CS3863,AC-32875,AC32875,B5842,T2700,"FTI 277 hydrochloride"}

> <pdid>
PD030200

> <targets>
{Farnesyl transferase (FTase),GGTase I,Apoptosis,Farnesyl Transferase,Ras}

> <classes>
{Metabolism,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{88309922}

$$$$
CCI_2022
  SciTegic11012413012D

 46 50  0  0  0  0            999 V2000
    4.5394  -15.7836    0.0000 C   0  0
    4.0660  -14.3602    0.0000 C   0  0
    2.5961  -14.0574    0.0000 O   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 N   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8036   -3.1167    0.0000 C   0  0
    3.3038   -3.1192    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7131    0.0000 O   0  0
    4.0613   -7.0156    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 S   0  0
    4.3468   -0.0180    0.0000 C   0  0
    5.8146    0.2911    0.0000 C   0  0
    3.3456    1.0989    0.0000 C   0  0
    4.8132    1.4076    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 35  1  0
 32 42  2  0
 42 43  1  0
 43 44  2  0
 44 15  1  0
 44 30  1  0
 13 45  1  0
 45 46  2  0
 46 10  1  0
M  END
> <name>
CCI_2022

> <id>
31284

> <plate>
HYCPK24637

> <well>
L12

> <supplier_cmpd_name>
Fiboflapon

> <ctcr_id>
1140

> <supplier_cmpd_id>
HY-15874

> <smiles>
CCOc1ccc(cn1)c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc34)cc2

> <pd_targets>
{LTC4S,ALOX5AP,ALOX5,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Lyase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Leukotriene and lipoxin metabolism",Lipoxygenases,Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of
 DPA-derived SPMs","Biosynthesis of DHA-derived sulfido conjugates","Synthesis of 5-eicosatetraenoic acids","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Bios
ynthesis of maresin conjugates in tissue regeneration (MCTR)","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
{ALOX5AP}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{FIBOFLAPON,936350-00-4,936350004,GSK2190915,UNII-Y1NA96IX3T,UNIIY1NA96IX3T,AM-803,AM803,Y1NA96IX3T,CHEMBL1922660,"936350-00-4 (free acid)","936350004 (free acid)",GSK2190915;AM-803,GSK2190915;AM803,"
Fiboflapon (USAN:INN)","AM 803","Fiboflapon (USAN)",AM-803;Fiboflapon,AM803;Fiboflapon,"GSK 2190915",SCHEMBL11820,DTXSID20239496,BCP3,S7190,"GSK2190915 (AM803)"}

> <pdid>
PD012519

> <targets>
{Others,FLAP,Leukotriene Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{44473151}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    3.8917   -5.2577    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15  6  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
31285

> <plate>
HYCPK24640

> <well>
A7

> <supplier_cmpd_name>
Clopidogrel thiolactone

> <ctcr_id>
15112

> <supplier_cmpd_id>
HY-15876

> <smiles>
COC(=O)[C@@H](N1CCC2SC(=O)C=C2C1)c3ccccc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15876,"Clopidogrel thiolactone","Clopidogrel thiolactone"}

> <pdid>
PD043968

> <targets>
{P2Y Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7904    6.0072    0.0000 Cl  0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
 17 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
31286

> <plate>
HYCPK24644

> <well>
G20

> <supplier_cmpd_name>
BTB06584

> <ctcr_id>
11872

> <supplier_cmpd_id>
HY-15877

> <smiles>
[O-][N+](=O)c1c(OC(=O)c2ccc(Cl)cc2)cc(cc1)S(=O)(=O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ATP5F1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{BTB06584,219793-45-0,219793450,"AHAS inhibitor","2-nitro-5-(phenylsulfonyl)phenyl 4-chlorobenzoate","2nitro5(phenylsulfonyl)phenyl 4chlorobenzoate","(5-(benzenesulfonyl)-2-nitrophenyl) 4-chlorobenzoa
te","(5(benzenesulfonyl)2nitrophenyl) 4chlorobenzoate","5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate","5(benzenesulfonyl)2nitrophenyl 4chlorobenzoate",C19H12ClNO6S,Oprea1_170890,Oprea1170890,Opr
ea1-170890,"Oprea1 170890","AHAS inhibitor(BTB06",T1940}

> <pdid>
PD010306

> <targets>
{ATPase,Acetohydroxyacid synthase,ATP Synthase}

> <classes>
{Endocrinology/Hormones,Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2799764}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.6317   -2.2458    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3111    2.9223    0.0000 C   0  0
    4.1491    4.4135    0.0000 C   0  0
    2.6808    4.7202    0.0000 C   0  0
    1.9353    3.4185    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.1114   -3.1971    0.0000 C   0  0
   -5.4796   -2.5822    0.0000 C   0  0
   -5.3176   -1.0910    0.0000 C   0  0
   -3.8493   -0.7842    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
M  END
> <name>
CCI_2022

> <id>
31287

> <plate>
HYCPK24641

> <well>
L19

> <supplier_cmpd_name>
CCT007093

> <ctcr_id>
12829

> <supplier_cmpd_id>
HY-15880

> <smiles>
C1(=O)/C(=C/c2cccs2)/CC/C/1=C\c1cccs1

> <pd_targets>
{SKA,SKN-1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{CCT007093,176957-55-4,176957554,"(2E,5E)-2,5-bis(thiophen-2-ylmethylene)cyclopentanone","(2E,5E)2,5bis(thiophen2ylmethylene)cyclopentanone",MFCD00121546,"(2E,5E)-2,5-bis(thiophen-2-ylmethylidene)cycl
opentan-1-one","(2E,5E)2,5bis(thiophen2ylmethylidene)cyclopentan1one","(2E,5E)-2,5-Bis(2-thienylmethylene)-cyclopentanone","(2E,5E)2,5Bis(2thienylmethylene)cyclopentanone",(2E,5E)-2,5E)2,5-Bis(2-thien
ylmethylene)-cyc,5Bis(2thienylmethylene)cyc,T1927}

> <pdid>
PD000190

> <targets>
{PPM1D,Apoptosis,Autophagy,Phosphatase}

> <classes>
{Others,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2314623}

$$$$
CCI_2022
  SciTegic11012413012D

 57 62  0  0  1  0            999 V2000
    4.3455   -0.0520    0.0000 C   0  0
    3.8640   -1.4726    0.0000 C   0  0
    4.8538   -2.5996    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0  1  0  0  0
    2.1650    4.7500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 C   0  0  2  0  0  0
    1.3020    9.7509    0.0000 O   0  0
    2.6028   10.4994    0.0000 C   0  0
    3.9006    9.7472    0.0000 O   0  0
    2.6059   12.0003    0.0000 C   0  0
    3.9067   12.7488    0.0000 C   0  0
    3.9044   11.2488    0.0000 C   0  0
    5.2045   11.9966    0.0000 C   0  0
    3.9098   14.2496    0.0000 C   0  0
    5.2099   14.9978    0.0000 O   0  0
    2.6121   15.0019    0.0000 O   0  0
   -0.0001    7.5000    0.0000 C   0  0
   -1.2810    6.7195    0.0000 C   0  0
    0.0351    8.9996    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.5175   -4.4368    0.0000 O   0  0
   -0.0926   -0.0019    0.0000 C   0  0  1  0  0  0
    0.7401    0.5519    0.0000 O   0  0
   -1.4370    0.6653    0.0000 C   0  0
   -2.6875   -0.1646    0.0000 N   0  0
   -2.5966   -1.6627    0.0000 C   0  0
   -3.8480   -2.4913    0.0000 C   0  0
   -3.7572   -3.9893    0.0000 N   0  0
   -5.0079   -4.8174    0.0000 C   0  0
   -2.8623   -4.4357    0.0000 C   0  0
   -4.0319    0.5025    0.0000 C   0  0
   -5.2824   -0.3274    0.0000 C   0  0
   -6.6270    0.3374    0.0000 C   0  0
   -7.8751   -0.4946    0.0000 C   0  0
   -7.7787   -1.9915    0.0000 C   0  0
   -9.0268   -2.8235    0.0000 Cl  0  0
   -6.4341   -2.6564    0.0000 C   0  0
   -5.1860   -1.8244    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 10  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 31  9  1  0
 31 32  1  1
 31 33  1  0
 33  6  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 37 36  1  6
 37  5  1  0
 37 38  1  0
 38 39  1  0
 39  4  1  0
 39 40  2  0
 37 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 44 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 51  1  0
M  END
> <name>
CCI_2022

> <id>
31288

> <plate>
HYCPK24636

> <well>
B14

> <supplier_cmpd_name>
GSK2838232

> <ctcr_id>
14468

> <supplier_cmpd_id>
HY-15884

> <smiles>
CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)[C@@H](O)CN(CCN(C)C)Cc6ccc(Cl)cc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15884,GSK2838232,GSK2838232}

> <pdid>
PD053543

> <targets>
{HIV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5876   -5.9994    0.0000 C   0  0
    3.8889   -5.2533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 S   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 Cl  0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
  7 17  1  0
  5 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
31289

> <plate>
HYCPK24642

> <well>
N3

> <supplier_cmpd_name>
Mdivi-1

> <ctcr_id>
4272

> <supplier_cmpd_id>
HY-15886

> <smiles>
COc1cc(N2C(=Nc3ccccc3C2=O)S)c(Cl)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mdivi-1,Mdivi1,338967-87-6,338967876,"Mdivi 1","3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone","3(2,4dichloro5methoxyphenyl)2sulfanyl4(3H)quinazolinone","3-(2,4-Dichloro-5-methoxyph
enyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone","3(2,4Dichloro5methoxyphenyl)2,3dihydro2thioxo4(1H)quinazolinone","3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one","3(2,4dichloro5
methoxyphenyl)2sulfanylidene1Hquinazolin4one",C15H10,3982,S7162}

> <pdid>

> <targets>
{Dynamin}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{3825829}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 S   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -5.1988   -0.0070    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0978    0.7360    0.0000 C   0  0
  -10.3984    1.4833    0.0000 C   0  0
  -10.4015    2.9833    0.0000 C   0  0
   -9.1040    3.7360    0.0000 C   0  0
   -7.8034    2.9887    0.0000 C   0  0
  -11.7020    3.7306    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
31290

> <plate>
HYCPK24642

> <well>
K13

> <supplier_cmpd_name>
C-7280948

> <ctcr_id>
12469

> <supplier_cmpd_id>
HY-15890

> <smiles>
c1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)N

> <pd_targets>
{PRMT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Transcription of Cell Cycle Genes","TP53 Regul
ates Transcription of Genes Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{587850-67-7,587850677,4-amino-N-(2-phenylethyl)benzenesulfonamide,4aminoN(2phenylethyl)benzenesulfonamide,4-amino-N-phenethylbenzenesulfonamide,4aminoNphenethylbenzenesulfonamide,C7280948,C-7280948,C
HEMBL1269351,"C 7280948",((4-aminophenyl)sulfonyl)(2-phenylethyl)amine,((4aminophenyl)sulfonyl)(2phenylethyl)amine,"Cambridge id 7280948",Benzenesulfonamide,4-amino-N-(2-phen,4aminoN(2phen,T2097}

> <pdid>
PD012515

> <targets>
{PRMT1,Histone Methyltransferase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{833539}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 C   0  0  1  0  0  0
    0.4623    2.7009    0.0000 C   0  0
    1.9623    2.7009    0.0000 C   0  0
    2.4258    1.2743    0.0000 N   0  0
    3.8515    0.8136    0.0000 C   0  0
    4.1652   -0.6533    0.0000 O   0  0
    4.9658    1.8189    0.0000 C   0  0
    6.3939    1.3573    0.0000 C   0  0
    7.5083    2.3627    0.0000 C   0  0
    8.9364    1.9011    0.0000 N   0  0
   10.0517    2.9043    0.0000 C   0  0
   11.4781    2.4401    0.0000 C   0  0
   11.7893    0.9727    0.0000 C   0  0
   10.6741   -0.0305    0.0000 C   0  0
    9.2477    0.4337    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6384    0.8573    0.0000 S   0  0
   -2.9512    2.3243    0.0000 O   0  0
   -3.7528   -0.1468    0.0000 O   0  0
   -4.0653    1.3201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  5  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  6 21  1  0
 21 22  1  0
 22  4  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
31291

> <plate>
HYCPK24634

> <well>
H5

> <supplier_cmpd_name>
GW311616

> <ctcr_id>
14148

> <supplier_cmpd_id>
HY-15891

> <smiles>
CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)\C=C\CN3CCCCC3)N(C1=O)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15891,GW311616,GW311616}

> <pdid>
PD062792

> <targets>
{Elastase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3992    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <name>
CCI_2022

> <id>
31292

> <plate>
HYCPK24641

> <well>
H7

> <supplier_cmpd_name>
DMOG

> <ctcr_id>
11475

> <supplier_cmpd_id>
HY-15893

> <smiles>
COC(=O)CNC(=O)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DMOG,89464-63-1,89464631,dimethyloxalylglycine,DIMETHYLOXALOYLGLYCINE,"Dimethyloxallyl glycine","methyl 2-((2-methoxy-2-oxoethyl)amino)-2-oxoacetate","methyl 2((2methoxy2oxoethyl)amino)2oxoacetate","
dimethyloxaloylglycine (dmog)","N-(2-Methoxy-2-oxoacetyl)glycine methyl ester","N(2Methoxy2oxoacetyl)glycine methyl ester",N-(methoxyoxoacetyl)-glycine,N(methoxyoxoacetyl)glycine,T1939}

> <pdid>
PD012514

> <targets>
{HIF-PH,Autophagy,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{560326}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 N   0  0
    3.8990   -0.7455    0.0000 S   0  0
    5.1996   -1.4928    0.0000 O   0  0
    5.1966    0.0070    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 O   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 N   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 Br  0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -7.8004   -2.9888    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 Br  0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 10 22  2  0
 22  6  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
31293

> <plate>
HYCPK24640

> <well>
E9

> <supplier_cmpd_name>
Aprocitentan

> <ctcr_id>
15152

> <supplier_cmpd_id>
HY-15895

> <smiles>
NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACT-132577,HY-15895,Aprocitentan,Aprocitentan}

> <pdid>
PD063464

> <targets>
{Endothelin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  3  1  0
 15  8  1  0
  6 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 16  1  0
M  END
> <name>
CCI_2022

> <id>
31294

> <plate>
HYCPK24643

> <well>
L20

> <supplier_cmpd_name>
Voxtalisib

> <ctcr_id>
12033

> <supplier_cmpd_id>
HY-15900

> <smiles>
CCN1C(=O)C(=CC2=C(C)N=C(N)N=C12)C1=CC=NN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{voxtalisib,934493-76-2,934493762,SAR245409,UNII-CVL1685GPH,UNIICVL1685GPH,"Voxtalisib (XL765, SAR245409)",CVL1685GPH,"2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido(2,3-d)pyrimidinone","2amino
8ethyl4methyl6(1Hpyrazol5yl)7pyrido(2,3d)pyrimidinone","2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)pyrido(2,3-d)pyrimidin-7-one","2amino8ethyl4methyl6(1Hpyrazol5yl)pyrido(2,3d)pyrimidin7one",V,T7014,
Voxtalisib}

> <pdid>

> <targets>
{mTOR,PI3K,DNA-PK,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{DNA Damage/DNA Repair,PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{16123056}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 16  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
31295

> <plate>
HYCPK24634

> <well>
H7

> <supplier_cmpd_name>
BBD

> <ctcr_id>
14149

> <supplier_cmpd_id>
HY-15907

> <smiles>
[O-][N+](=O)c1ccc(NCc2ccccc2)c3nonc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC240867,Benzylamino-NBD,HY-15907,BBD,BBD}

> <pdid>
PD012511

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  5  9  1  6
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
31296

> <plate>
HYCPK24638

> <well>
K4

> <supplier_cmpd_name>
5-BrdU

> <ctcr_id>
16057

> <supplier_cmpd_id>
HY-15910

> <smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Br)C(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BrdU,5-Bromo-2'-deoxyuridine,BUdR,HY-15910,5-BrdU,5-BrdU}

> <pdid>
PD001094

> <targets>
{Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
  7 14  1  0
  6 15  1  0
M  END
> <name>
CCI_2022

> <id>
31297

> <plate>
HYCPK24635

> <well>
K4

> <supplier_cmpd_name>
IPTG

> <ctcr_id>
11668

> <supplier_cmpd_id>
HY-15921

> <smiles>
CC(C)SC1C(C(C(C(O1)CO)O)O)O

> <pd_targets>
{LACZ}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IPTG (dioxane free)",Isopropyl-a-D-thiomannopyranoside,IsopropylaDthiomannopyranoside,"IPTG, Animal-Free, High Purity","IPTG, AnimalFree, High Purity",".beta.-D-Galactopyranoside, 1-methylethyl 1-th
io-",".beta.DGalactopyranoside, 1methylethyl 1thio",Maybridge3_000466,Maybridge3000466,Maybridge3-000466,"Maybridge3 000466",SCHEMBL12291669,SCHEMBL20341170,Isopropyl-b-D-thioglucopyranoside,Isopropyl
bDthioglucopyranoside,2-(hydroxymethyl)-6-prop,2(hydroxymethyl)6prop,T4336,IPTG}

> <pdid>
PD012500

> <targets>
{Others}

> <classes>
{DNA Damage/DNA Repair,Others}

> <pubchem_cids>
{552632}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
    2.5933    6.0050    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6029    5.9967    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
M  END
> <name>
CCI_2022

> <id>
31298

> <plate>
HYCPK24635

> <well>
M18

> <supplier_cmpd_name>
TMB

> <ctcr_id>
14412

> <supplier_cmpd_id>
HY-15930

> <smiles>
Cc1cc(cc(C)c1N)c2cc(C)c(N)c(C)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BM blue","Sure Blue TMB",HY-15930,TMB,TMB}

> <pdid>
PD012492

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    3.1813   -7.5478    0.0000 O   0  0
    1.7131   -7.2408    0.0000 C   0  0  2  0  0  0
    1.2449   -5.8157    0.0000 C   0  0  1  0  0  0
    2.2449   -4.6977    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 O   0  0
   -0.7552   -8.0517    0.0000 C   0  0  1  0  0  0
    0.7130   -8.3588    0.0000 C   0  0  1  0  0  0
    1.1812   -9.7838    0.0000 O   0  0
   -1.7535   -9.1724    0.0000 C   0  0
   -1.2833  -10.5968    0.0000 O   0  0
   -3.2223   -8.8679    0.0000 O   0  0
   13.4782   -5.2941    0.0000 C   0  0
   13.4782   -3.7941    0.0000 C   0  0
   12.1792   -3.0441    0.0000 C   0  0
   10.8801   -3.7941    0.0000 C   0  0
   10.8801   -5.2941    0.0000 C   0  0
   12.1792   -6.0441    0.0000 C   0  0
    9.5788   -3.0463    0.0000 N   0  0
    8.2802   -3.7986    0.0000 C   0  0
    6.9785   -3.0532    0.0000 C   0  0
    5.6820   -3.8077    0.0000 C   0  0
    5.6872   -5.3077    0.0000 C   0  0
    6.9888   -6.0531    0.0000 C   0  0
    8.2853   -5.2987    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17  7  1  0
 17 10  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  6
 19 22  1  1
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
31299

> <plate>
HYCPK24635

> <well>
M4

> <supplier_cmpd_name>
X-Gluc (Dicyclohexylamine)

> <ctcr_id>
14418

> <supplier_cmpd_id>
HY-15935

> <smiles>
O[C@@H]1[C@@H](O)[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@@H]([C@H]1O)C(=O)O.C4CCC(CC4)NC5CCCCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15935,"X-Gluc (Dicyclohexylamine)","X-Gluc (Dicyclohexylamine)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20  3  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31300

> <plate>
HYCPK24638

> <well>
I22

> <supplier_cmpd_name>
DBeQ

> <ctcr_id>
5040

> <supplier_cmpd_id>
HY-15945

> <smiles>
C(Nc1nc(NCc2ccccc2)c3ccccc3n1)c4ccccc4

> <pd_targets>
{MAP4K2,BCL2A1,UBE2N,RAD52}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Kinase,Aminoacyltransferase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","KHS subfamily"}

> <pathway_reactome>
{"Immune System","DNA Repair","Innate Immune System","DNA Double-Strand Break Repair","Toll-like Receptor Cascades","Homology Directed Repair","Toll Like Receptor 4 (TLR4) Cascade","HDR through Homolo
gous Recombination (HRR) or Single Strand Annealing (SSA)","MyD88-independent TLR4 cascade","HDR through Single Strand Annealing (SSA)","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruitment 
mediated by RIP1"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{DBeQ,177355-84-9,177355849,"N2,N4-dibenzylquinazoline-2,4-diamine","N2,N4dibenzylquinazoline2,4diamine","N,N'-dibenzylquinazoline-2,4-diamine","N,N'dibenzylquinazoline2,4diamine","2-N,4-N-dibenzylqui
nazoline-2,4-diamine","2N,4Ndibenzylquinazoline2,4diamine",KUC105555N,"2,4-Quinazolinediamine, N,N'-bis(phenylmethyl)-","2,4Quinazolinediamine, N,N'bis(phenylmethyl)",C22H20N4,MLS000769571,SMR00223918
8,SMR000434303,N,T1969,4417,S7199,DBEQ}

> <pdid>
PD003408

> <targets>
{p97,Others,Apoptosis,Autophagy}

> <classes>
{Ubiquitin,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{676352}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    7.7318   -4.1307    0.0000 Cl  0  0
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 O   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0  2  0  0  0
   -7.7922   -3.0110    0.0000 C   0  0
   -7.7951   -1.5110    0.0000 O   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7822   -6.0172    0.0000 C   0  0
   -7.7746   -7.5172    0.0000 C   0  0
   -6.4718   -8.2606    0.0000 C   0  0
   -6.4643   -9.7606    0.0000 Cl  0  0
   -5.1766   -7.5040    0.0000 C   0  0
   -3.8738   -8.2475    0.0000 F   0  0
   -5.1842   -6.0041    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  3
 21 15  1  0
 19 22  1  0
 22 23  1  1
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
M  END
> <name>
CCI_2022

> <id>
31301

> <plate>
HYCPK24644

> <well>
J21

> <supplier_cmpd_name>
Ravoxertinib hydrochloride

> <ctcr_id>
16189

> <supplier_cmpd_id>
HY-15947A

> <smiles>
Cl.Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GDC-0994 (hydrochloride)",HY-15947A,"Ravoxertinib hydrochloride","Ravoxertinib hydrochloride"}

> <pdid>
PD021570

> <targets>
{ERK}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    9.0472   -1.8301    0.0000 C   0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.5517   -0.8722    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5112   -6.1125    0.0000 O   0  0
   -2.0454   -7.5384    0.0000 C   0  0
   -2.9216   -8.7537    0.0000 C   0  0
   -2.3073  -10.1222    0.0000 O   0  0
   -0.5454   -7.5360    0.0000 C   0  0
   -0.0841   -6.1087    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    6.8054   -3.2859    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 17  2  0
  4 24  2  0
 24 25  1  0
 25  2  2  0
M  END
> <name>
CCI_2022

> <id>
31302

> <plate>
HYCPK24638

> <well>
I18

> <supplier_cmpd_name>
ML167

> <ctcr_id>
7937

> <supplier_cmpd_id>
HY-15951

> <smiles>
Cc1oc(CNc2ncnc3ccc(cc23)c4oc(CO)cc4)cc1

> <pd_targets>
{CLK2,CLK4,CLK1,DYRK1B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{}

> <broad_targets>
{CLK4,DYRK1B}

> <broad_moa>
{"CLK inhibitor","DYRK inhibitor"}

> <synonyms>
{ML167,1285702-20-6,1285702206,ML-167,"CID 44968231",CHEMBL1604618,(5-(4-((5-methyl-2-furanyl)methylamino)-6-quinazolinyl)-2-furanyl)methanol,(5(4((5methyl2furanyl)methylamino)6quinazolinyl)2furanyl)m
ethanol,(5-(4-((5-methylfuran-2-yl)methylamino)quinazolin-6-yl)furan-2-yl)methanol,(5(4((5methylfuran2yl)methylamino)quinazolin6yl)furan2yl)methanol,SCHEMBL1675234,CHEBI:93138,AOB1537,HMS3653F1,S7509}

> <pdid>
PD010251

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{44968231}

$$$$
CCI_2022
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8978    0.7496    0.0000 C   0  0
   -3.9002   -0.7505    0.0000 C   0  0
   -5.2005   -1.4984    0.0000 C   0  0
   -6.4983   -0.7463    0.0000 C   0  0
   -7.7985   -1.4943    0.0000 Cl  0  0
   -6.4959    0.7537    0.0000 C   0  0
   -5.1957    1.5016    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -6.4984    5.2463    0.0000 C   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -5.1957    2.9983    0.0000 C   0  0
   -7.8008    5.9919    0.0000 N   0  0
   -7.8058    7.4919    0.0000 C   0  0
   -9.0983    5.2376    0.0000 C   0  0
  -10.4008    5.9833    0.0000 C   0  0  2  0  0  0
  -11.6987    5.2312    0.0000 C   0  0
  -12.9990    5.9791    0.0000 C   0  0
  -13.0014    7.4791    0.0000 C   0  0  2  0  0  0
  -11.7036    8.2312    0.0000 C   0  0
  -10.4033    7.4833    0.0000 C   0  0
  -14.3023    8.2274    0.0000 N   0  0
  -14.3072    9.7275    0.0000 C   0  0
  -15.6086   10.4733    0.0000 C   0  0
  -16.9052    9.7191    0.0000 N   0  0
  -18.2067   10.4650    0.0000 C   0  0
  -16.9004    8.2191    0.0000 C   0  0
  -18.1971    7.4650    0.0000 O   0  0
  -15.5990    7.4733    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 10 18  1  0
 18  5  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  1
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
 47 40  1  0
M  END
> <name>
CCI_2022

> <id>
31303

> <plate>
HYCPK24645

> <well>
F15

> <supplier_cmpd_name>
NVP-CGM097

> <ctcr_id>
15795

> <supplier_cmpd_id>
HY-15954

> <smiles>
COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c4ccc(cc4)N(C)C[C@@H]5CC[C@H](CC5)N6CCN(C)C(=O)C6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CGM097,HY-15954,NVP-CGM097,NVP-CGM097}

> <pdid>
PD063066

> <targets>
{E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7543    0.0000 N   0  0
    5.2485   -1.3796    0.0000 N   0  0
    6.2557   -0.2681    0.0000 N   0  0
    5.5100    1.0325    0.0000 C   0  0
    5.9781    2.4576    0.0000 N   0  0
    4.9779    3.5755    0.0000 C   0  0
    3.5097    3.2683    0.0000 C   0  0
    3.0416    1.8432    0.0000 N   0  0
    4.0418    0.7253    0.0000 C   0  0
    2.5091    4.3868    0.0000 C   0  0
    2.8378    5.8373    0.0000 C   0  0
    1.5400    6.5893    0.0000 N   0  0
    0.4237    5.5874    0.0000 N   0  0
   -1.0430    5.9016    0.0000 C   0  0
    1.0316    4.2161    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11  3  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 21  2  0
M  END
> <name>
CCI_2022

> <id>
31304

> <plate>
HYCPK24639

> <well>
C3

> <supplier_cmpd_name>
Savolitinib

> <ctcr_id>
14969

> <supplier_cmpd_id>
HY-15959

> <smiles>
C[C@@H](c1ccc2nccn2c1)n3nnc4ncc(nc34)c5cnn(C)c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Volitinib,HMPL-504,AZD-6094,HY-15959,Savolitinib,Savolitinib}

> <pdid>
PD058722

> <targets>
{c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -8.0531  -11.1286    0.0000 F   0  0
   -7.7739   -9.6548    0.0000 C   0  0
   -8.9109   -8.6764    0.0000 F   0  0
   -9.1898  -10.1501    0.0000 F   0  0
   -6.3575   -9.1586    0.0000 C   0  0
   -5.2201  -10.1366    0.0000 C   0  0
   -3.8045   -9.6406    0.0000 C   0  0
   -3.5261   -8.1666    0.0000 C   0  0
   -2.1107   -7.6675    0.0000 N   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 S   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5524   -4.4208    0.0000 C   0  0
    1.8032   -5.7203    0.0000 F   0  0
    4.0524   -4.4203    0.0000 F   0  0
    3.3030   -5.7195    0.0000 F   0  0
   -4.6636   -7.1886    0.0000 C   0  0
   -6.0792   -7.6846    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 18  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
M  END
> <name>
CCI_2022

> <id>
31305

> <plate>
HYCPK24635

> <well>
D9

> <supplier_cmpd_name>
Antitumor agent-3

> <ctcr_id>
14305

> <supplier_cmpd_id>
HY-15961

> <smiles>
FC(F)(F)c1ccc(Nc2nc(cs2)c3c(nc4ccccn34)C(F)(F)F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15961,"Antitumor agent-3","Antitumor agent-3"}

> <pdid>
PD101440

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    6.3501   -2.2517    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3484   -0.0185    0.0000 C   0  0
    5.8165    0.2890    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 14 15  2  0
  9 16  1  0
 16 17  3  0
M  END
> <name>
CCI_2022

> <id>
31306

> <plate>
HYCPK24635

> <well>
F15

> <supplier_cmpd_name>
Tirasemtiv

> <ctcr_id>
13096

> <supplier_cmpd_id>
HY-15964

> <smiles>
CCC(CC)n1c2nc(cnc2[nH]c1=O)C#C

> <pd_targets>
{CYP1A2,TNNC2,TNNI2,TNNT3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP
1A2"}

> <broad_targets>
{}

> <broad_moa>
{"troponin activator"}

> <synonyms>
{Tirasemtiv,1005491-05-3,1005491053,CK-2017357,CK2017357,Tirasemtiv(CK-2017357),Tirasemtiv(CK2017357),UNII-G8WSM7R635,UNIIG8WSM7R635,"5-ethynyl-3-pentan-3-yl-1H-imidazo(4,5-b)pyrazin-2-one","5ethynyl3
pentan3yl1Himidazo(4,5b)pyrazin2one","6-ethynyl-1-(pentan-3-yl)-1H-imidazo(4,5-b)pyrazin-2-ol","6ethynyl1(pentan3yl)1Himidazo(4,5b)pyrazin2ol","CK 2017357",G8WSM7R635,1-(1-Ethylpropyl)-6-,1(1Ethylprop
yl)6,T3966}

> <pdid>
PD051583

> <targets>
{Troponin,Others}

> <classes>
{Others}

> <pubchem_cids>
{23729157}

$$$$
CCI_2022
  SciTegic11012413012D

 36 32  0  0  0  0            999 V2000
   22.8000    4.8673    0.0000 Br  0  0
   20.3000    4.8673    0.0000 Br  0  0
   17.8000    4.8673    0.0000 Br  0  0
   15.3000    4.8673    0.0000 Br  0  0
   12.8000    4.8673    0.0000 Br  0  0
   10.3000    4.8673    0.0000 Br  0  0
   -1.2773    6.7548    0.0000 C   0  0
    0.0261    7.4989    0.0000 N   0  0
    0.0344    8.9997    0.0000 C   0  0
    1.3378    9.7437    0.0000 C   0  0
    1.3483   11.2437    0.0000 C   0  0
    2.6525   11.9847    0.0000 C   0  0
    3.9463   11.2257    0.0000 C   0  0
    3.9359    9.7257    0.0000 C   0  0
    2.6317    8.9847    0.0000 N   0  0
   -1.2856    5.2540    0.0000 C   0  0
   -2.5873    4.5085    0.0000 C   0  0
   -2.5925    3.0085    0.0000 C   0  0
   -1.2961    2.2539    0.0000 C   0  0
   -1.2982    0.7531    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 N   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 N   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0056    2.9995    0.0000 C   0  0
    0.0108    4.4995    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 21  1  0
 19 35  1  0
 35 36  2  0
 36 16  1  0
M  END
> <name>
CCI_2022

> <id>
31307

> <plate>
HYCPK24637

> <well>
F9

> <supplier_cmpd_name>
AMD 3465 (hexahydrobromide)

> <ctcr_id>
14682

> <supplier_cmpd_id>
HY-15971

> <smiles>
Br.Br.Br.Br.Br.Br.C(NCc1ccccn1)c2ccc(CN3CCCNCCNCCCNCC3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GENZ-644494 (hexahydrobromide)",HY-15971,"AMD 3465 (hexahydrobromide)","AMD 3465 (hexahydrobromide)"}

> <pdid>
PD070101

> <targets>
{CXCR,HIV}

> <classes>
{Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
   16.7041   -5.6264    0.0000 Cl  0  0
   14.2041   -5.6264    0.0000 Cl  0  0
   11.7034  -12.7474    0.0000 Br  0  0
   10.4028  -12.0001    0.0000 C   0  0
    9.1053  -12.7527    0.0000 C   0  0
    7.8048  -12.0054    0.0000 C   0  0
    7.8016  -10.5053    0.0000 C   0  0
    6.5019   -9.7549    0.0000 C   0  0
    6.5009   -8.2541    0.0000 C   0  0
    5.2012   -7.5037    0.0000 C   0  0
    5.2002   -6.0029    0.0000 N   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.0992   -9.7527    0.0000 C   0  0
   10.3998  -10.5001    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
M  END
> <name>
CCI_2022

> <id>
31308

> <plate>
HYCPK24645

> <well>
F12

> <supplier_cmpd_name>
H-89 (dihydrochloride)

> <ctcr_id>
16202

> <supplier_cmpd_id>
HY-15979A

> <smiles>
Cl.Cl.Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15979A,"H-89 (dihydrochloride)","H-89 (dihydrochloride)"}

> <pdid>
PD005269

> <targets>
{PKA,Autophagy}

> <classes>
{Autophagy,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    1.0201   -3.6145    0.0000 C   0  0
    1.6307   -2.2444    0.0000 S   0  0
    3.1225   -2.0885    0.0000 O   0  0
    2.5118   -3.4583    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.8444    3.9150    0.0000 C   0  0  2  0  0  0
   -2.3400    5.3223    0.0000 C   0  0
   -3.3105    6.4661    0.0000 C   0  0  1  0  0  0
   -4.7863    6.1975    0.0000 C   0  0  2  0  0  0
   -5.2915    4.7851    0.0000 O   0  0
   -4.3210    3.6414    0.0000 C   0  0
   -5.7572    7.3418    0.0000 C   0  0
   -7.2335    7.0756    0.0000 C   0  0
   -8.2022    8.2209    0.0000 C   0  0
   -7.6947    9.6324    0.0000 C   0  0
   -6.2185    9.8987    0.0000 C   0  0
   -5.2498    8.7534    0.0000 C   0  0
   -5.7110   11.3102    0.0000 F   0  0
   -7.7410    5.6641    0.0000 F   0  0
   -2.8053    7.8784    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  5  1  0
 13  9  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  6
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 20 26  1  0
 15 27  1  1
M  END
> <name>
CCI_2022

> <id>
31309

> <plate>
HYCPK24634

> <well>
H9

> <supplier_cmpd_name>
Omarigliptin

> <ctcr_id>
10895

> <supplier_cmpd_id>
HY-15981

> <smiles>
CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]1C[C@@H]([C@H](OC1)c1c(ccc(c1)F)F)N

> <pd_targets>
{DPP4,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Voltage-gated ion channel","Serine protease","Potassium channels","Serine protease SC clan","Voltage-gated potassium channel","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Peptidases and proteinases","Voltage-gated ion channels","SC: Serine (S) Peptidases","Potassium channels","S9: Prolyl oligopeptidase","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Metabolism of proteins","Muscle contraction","Peptide hormone metabolism","Cardiac conduction","Incretin synthesis",secretion,"and inactivation","Phase 3 - rapid repolarisation",Synthesis,"and inact
ivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{OMARIGLIPTIN,1226781-44-7,1226781447,MK-3102,MK3102,UNII-CVP59Q4JE1,UNIICVP59Q4JE1,CVP59Q4JE1,"Omarigliptin (USAN:INN)","Omarigliptin (MK-3102)","Omarigliptin (MK3102)",Tube112,SCHEMBL827590,AMBZ0104
,GTPL8402,"Omarigliptin (JAN/USAN/INN)",C17H20F2N4O3S,CHEMBL2105762,DTXSID70153678,EX-A395,EXA395,CH,T2316,Omarigliptin}

> <pdid>
PD050130

> <targets>
{DPP-4,Dipeptidyl Peptidase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46209133}

$$$$
CCI_2022
  SciTegic11012413012D

 82 90  0  0  1  0            999 V2000
    7.9621    2.6108    0.0000 C   0  0
    6.4621    2.6077    0.0000 N   0  0
    5.7135    1.3069    0.0000 C   0  0  1  0  0  0
    6.4658    0.0092    0.0000 C   0  0
    4.2127    1.3039    0.0000 C   0  0
    3.4605    2.6016    0.0000 O   0  0
    3.4641    0.0031    0.0000 N   0  0
    1.9598    0.0000    0.0000 C   0  0  1  0  0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0  1  0  0  0
   -2.3606   -2.5278    0.0000 C   0  0
   -1.5768   -3.8068    0.0000 C   0  0
   -0.1183   -3.4566    0.0000 C   0  0  2  0  0  0
    0.0000   -1.9598    0.0000 N   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.4465   -2.4465    0.0000 O   0  0
    1.0227   -4.4277    0.0000 C   0  0
    0.7514   -5.9029    0.0000 O   0  0
    2.4369   -3.9252    0.0000 N   0  0
    3.5798   -4.8979    0.0000 C   0  0  1  0  0  0
    4.9940   -4.3954    0.0000 C   0  0
    6.1377   -5.3659    0.0000 C   0  0
    7.5501   -4.8608    0.0000 C   0  0
    7.8189   -3.3851    0.0000 C   0  0
    6.6752   -2.4145    0.0000 C   0  0
    5.2628   -2.9196    0.0000 C   0  0
    3.3084   -6.3739    0.0000 C   0  0
    4.3450   -7.4405    0.0000 C   0  0
    3.6293   -8.7587    0.0000 N   0  0
    4.2716  -10.1123    0.0000 C   0  0
    3.4198  -11.3480    0.0000 C   0  0
    4.0631  -12.7039    0.0000 C   0  0
    3.2113  -13.9396    0.0000 C   0  0
    3.8547  -15.2956    0.0000 C   0  0
    3.0052  -16.5318    0.0000 C   0  0
    3.6510  -17.8857    0.0000 C   0  0
    5.1463  -18.0034    0.0000 C   0  0
    5.7953  -19.3567    0.0000 C   0  0
    7.2916  -19.4723    0.0000 C   0  0
    7.9405  -20.8256    0.0000 C   0  0
    9.4369  -20.9412    0.0000 C   0  0
   10.0858  -22.2945    0.0000 N   0  0
   11.5513  -22.5481    0.0000 C   0  0
   11.7471  -24.0352    0.0000 C   0  0
   10.3932  -24.6810    0.0000 N   0  0
    9.3607  -23.5930    0.0000 N   0  0
   13.0623  -24.7529    0.0000 C   0  0  1  0  0  0
   13.0995  -26.2532    0.0000 N   0  0
   14.4169  -26.9721    0.0000 C   0  0
   15.6973  -26.1906    0.0000 O   0  0
   14.4541  -28.4724    0.0000 C   0  0  2  0  0  0
   13.2600  -29.3592    0.0000 C   0  0
   13.7554  -30.7751    0.0000 C   0  0
   15.2565  -30.7419    0.0000 C   0  0  2  0  0  0
   15.9673  -32.0628    0.0000 C   0  0
   17.4039  -32.4942    0.0000 C   0  0
   18.7248  -31.7834    0.0000 C   0  0
   19.1562  -30.3468    0.0000 C   0  0
   18.4454  -29.0259    0.0000 C   0  0  2  0  0  0
   19.3989  -27.8623    0.0000 N   0  0
   20.8800  -28.1047    0.0000 C   0  0
   21.4099  -29.5080    0.0000 O   0  0
   21.8312  -26.9438    0.0000 C   0  0  2  0  0  0
   21.3013  -25.5406    0.0000 C   0  0
   23.3123  -27.1863    0.0000 N   0  0
   24.2630  -26.0260    0.0000 C   0  0
   17.0088  -28.5944    0.0000 C   0  0
   16.8576  -27.1021    0.0000 O   0  0
   15.6879  -29.3052    0.0000 N   0  0
   14.3433  -23.9710    0.0000 C   0  0
   15.6614  -24.6871    0.0000 C   0  0
   16.9406  -23.9039    0.0000 C   0  0
   16.9019  -22.4044    0.0000 C   0  0
   15.5840  -21.6881    0.0000 C   0  0
   14.3047  -22.4714    0.0000 C   0  0
    5.9959  -16.7672    0.0000 C   0  0
    5.3502  -15.4133    0.0000 C   0  0
    2.1544   -8.4854    0.0000 N   0  0
    1.9585   -6.9983    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
 16 20  1  6
 20 21  2  0
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 45  1  0
 47 50  1  0
 50 51  1  6
 51 52  1  0
 52 53  2  0
 54 52  1  1
 54 55  1  0
 55 56  1  0
 57 56  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  1
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  6
 66 68  1  0
 68 69  1  0
 62 70  1  0
 70 71  2  0
 70 72  1  0
 72 54  1  0
 72 57  1  0
 50 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 73  1  0
 40 79  1  0
 79 80  2  0
 80 37  1  0
 32 81  1  0
 81 82  2  0
 82 30  1  0
M  END
> <name>
CCI_2022

> <id>
31310

> <plate>
HYCPK24640

> <well>
P9

> <supplier_cmpd_name>
SM-164

> <ctcr_id>
15266

> <supplier_cmpd_id>
HY-15989

> <smiles>
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C@@H]7CC[C@@H]8CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N78)c9ccccc9)cc5)nn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15989,SM-164,SM-164}

> <pdid>
PD062304

> <targets>
{Apoptosis,IAP}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 74 79  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    1.3026    5.2488    0.0000 C   0  0
    1.3002    3.7488    0.0000 C   0  0
    2.6035    5.9972    0.0000 S   0  0
    3.9011    5.2447    0.0000 O   0  0
    3.9041    6.7445    0.0000 O   0  0
    2.6068    7.4980    0.0000 N   0  0
    3.9078    8.2463    0.0000 C   0  0
    3.9111    9.7472    0.0000 C   0  0
    5.2120   10.4955    0.0000 O   0  0
    5.2154   11.9963    0.0000 C   0  0
    6.5163   12.7447    0.0000 C   0  0
    6.5196   14.2455    0.0000 O   0  0
    7.8206   14.9939    0.0000 C   0  0
    7.8239   16.4947    0.0000 C   0  0
    9.1248   17.2430    0.0000 N   0  0
    9.1282   18.7439    0.0000 C   0  0
    7.8305   19.4963    0.0000 O   0  0
   10.4291   19.4922    0.0000 N   0  0
   10.4324   20.9930    0.0000 C   0  0
   11.7333   21.7414    0.0000 C   0  0
   11.7367   23.2422    0.0000 C   0  0
   13.0376   23.9906    0.0000 C   0  0
   13.0409   25.4914    0.0000 N   0  0
   14.3419   26.2398    0.0000 C   0  0
   15.6395   25.4873    0.0000 O   0  0
   14.3452   27.7406    0.0000 N   0  0
   15.6461   28.4889    0.0000 C   0  0
   15.6495   29.9898    0.0000 C   0  0
   16.9504   30.7381    0.0000 O   0  0
   16.9537   32.2389    0.0000 C   0  0
   18.2547   32.9873    0.0000 C   0  0
   18.2580   34.4881    0.0000 O   0  0
   19.5589   35.2365    0.0000 C   0  0
   19.5622   36.7373    0.0000 C   0  0
   20.8632   37.4856    0.0000 N   0  0
   20.8665   38.9865    0.0000 S   0  0
   19.5689   39.7389    0.0000 O   0  0
   19.5659   38.2391    0.0000 O   0  0
   22.1674   39.7348    0.0000 C   0  0
   23.4653   38.9828    0.0000 C   0  0
   24.7655   39.7307    0.0000 C   0  0
   24.7679   41.2307    0.0000 C   0  0
   23.4700   41.9828    0.0000 C   0  0
   22.1698   41.2348    0.0000 C   0  0
   23.4724   43.4835    0.0000 C   0  0  2  0  0  0
   22.1734   44.2336    0.0000 C   0  0
   22.1734   45.7336    0.0000 N   0  0
   20.8743   46.4836    0.0000 C   0  0
   23.4724   46.4836    0.0000 C   0  0
   24.7714   45.7336    0.0000 C   0  0
   26.0705   46.4836    0.0000 C   0  0
   26.0705   47.9836    0.0000 Cl  0  0
   27.3695   45.7336    0.0000 C   0  0
   27.3695   44.2336    0.0000 C   0  0
   28.6686   43.4836    0.0000 Cl  0  0
   26.0705   43.4836    0.0000 C   0  0
   24.7714   44.2336    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 Cl  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 53 51  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 65 53  1  0
 65 58  1  0
  4 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 73 66  1  0
 73 74  1  0
 74  2  1  0
M  END
> <name>
CCI_2022

> <id>
31311

> <plate>
HYCPK24644

> <well>
I19

> <supplier_cmpd_name>
Tenapanor

> <ctcr_id>
15687

> <supplier_cmpd_id>
HY-15991

> <smiles>
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc45)c6cc(Cl)cc(Cl)c6C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD1722,RDX5791,HY-15991,Tenapanor,Tenapanor}

> <pdid>
PD025169

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    1.2995   -3.7516    0.0000 C   0  0
    2.5983   -3.0012    0.0000 C   0  0
    3.8974   -3.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0  2  0  0  0
    2.5993   -0.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4907    3.7565    0.0000 F   0  0
   -3.8929    3.7516    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4907   -3.7566    0.0000 F   0  0
   -3.8928   -3.7517    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.2499   -1.3728    0.0000 C   0  0
    6.2543   -0.2587    0.0000 N   0  0
    5.5052    1.0408    0.0000 N   0  0
    4.0377    0.7299    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 21 22  1  0
 22  9  1  0
 22 23  2  0
 23  6  1  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END
> <name>
CCI_2022

> <id>
31312

> <plate>
HYCPK24634

> <well>
H11

> <supplier_cmpd_name>
Seviteronel

> <ctcr_id>
15982

> <supplier_cmpd_id>
HY-15996

> <smiles>
CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VT-464,HY-15996,Seviteronel,Seviteronel}

> <pdid>
PD101429

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 N   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 C   0  0
  -11.6873    0.7202    0.0000 C   0  0
  -12.9891    1.4654    0.0000 O   0  0
  -11.6824   -0.7798    0.0000 N   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -9.0763   -0.7698    0.0000 N   0  0
   -7.7717   -1.5117    0.0000 C   0  0
   -7.0902   -2.7593    0.0000 C   0  0
   -6.3514   -1.4538    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 26 31  2  0
 31 19  1  0
M  END
> <name>
CCI_2022

> <id>
31313

> <plate>
HYCPK24645

> <well>
N6

> <supplier_cmpd_name>
Cerdulatinib

> <ctcr_id>
11527

> <supplier_cmpd_id>
HY-15999

> <smiles>
CCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)Nc1ncc(C(=O)N)c(NC2CC2)n1

> <pd_targets>
{CSF1R,JAK3,JAK2,JAK1,NUAK1,TYK2,SYK,MAP3K9,STK4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","STE protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kin
ase JakA family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Syk family","TKL protein kinase MLK family","STE protein kinase STE20 family","CAMK protein kinase NuaK subfamily","TKL pro
tein kinase MLK subfamily","STE protein kinase MST subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kina
ses","TK: Tyrosine kinase","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","STE20 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","Mixed Line
age Kinase (MLK) family","MST subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family","Syk family","MLK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cell Cycle",Disease,"Signal Transduction","RNA Polymerase II Transcription","Cytokine Signaling in Immune system",Mitotic,"Infectious disease","Sign
aling by Hippo","Generic Transcription Pathway","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Interferon Signaling","Leishmania infection","Transcriptional Regulation by VENTX","
Interleukin-2 family signaling","G1 Phase","Antiviral mechanism by IFN-stimulated genes","Transcriptional Regulation by TP53","Interferon alpha/beta signaling","Leishmania parasite growth and survival
","Interleukin-15 signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism","Regulation of TP53 Activity","Regulation of IFNA signaling","Anti-inflammatory response favouring Leishmani
a parasite infection","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
{SYK}

> <broad_moa>
{"JAK inhibitor","SYK inhibitor"}

> <synonyms>
{Cerdulatinib,1198300-79-6,1198300796,PRT062070,"Cerdulatinib (PRT062070)",UNII-D1LXQ45S1O,UNIID1LXQ45S1O,D1LXQ45S1O,CHEMBL4116008,"PRT 062070",PRT-062070,"Cerdulatinib (INN)",SCHEMBL736734,GTPL8957,B
CP10681,EX-A2143,EXA2143,PRT-2070,PRT2070,BDBM50468574,NSC800071,NSC825827,AKOS026750,T2487}

> <pdid>
PD012477

> <targets>
{JAK,JAK1,JAKs,Syk}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,JAK/STAT signaling,Stem Cells,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{44595079}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   13.2938   -2.5554    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -8.5416    0.2931    0.0000 O   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 C   0  0
    2.8629   -6.1484    0.0000 C   0  0
    3.9505   -7.1827    0.0000 N   0  0
    5.3902   -6.7589    0.0000 C   0  0
    5.7424   -5.3008    0.0000 O   0  0
    6.4778   -7.7931    0.0000 N   0  0
    7.9175   -7.3692    0.0000 C   0  0
    9.0060   -8.4014    0.0000 C   0  0
   10.4441   -7.9748    0.0000 C   0  0
   10.7938   -6.5161    0.0000 C   0  0
    9.7053   -5.4840    0.0000 C   0  0
   10.0550   -4.0253    0.0000 F   0  0
    8.2672   -5.9105    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14  7  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
 22 34  1  0
 34 35  2  0
 35 19  1  0
 18 36  1  0
 36  3  1  0
 36 15  2  0
M  END
> <name>
CCI_2022

> <id>
31314

> <plate>
HYCPK24642

> <well>
K3

> <supplier_cmpd_name>
Ilorasertib (hydrochloride)

> <ctcr_id>
15452

> <supplier_cmpd_id>
HY-16018A

> <smiles>
Cl.Nc1ncc(c2cnn(CCO)c2)c3scc(c4ccc(NC(=O)Nc5cccc(F)c5)cc4)c13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ABT-348 (hydrochloride)",HY-16018A,"Ilorasertib (hydrochloride)","Ilorasertib (hydrochloride)"}

> <pdid>
PD059019

> <targets>
{Aurora Kinase,PDGFR,RET,VEGFR}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    7.3532    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.2737    3.8235    0.0000 C   0  0
    2.8432    5.2111    0.0000 C   0  0
    4.3298    5.4118    0.0000 C   0  0
    5.2468    4.2247    0.0000 C   0  0
    4.6773    2.8370    0.0000 C   0  0
    4.9024    6.7990    0.0000 N   0  0
    6.3901    6.9977    0.0000 C   0  0
    7.3050    5.8090    0.0000 O   0  0
    6.9627    8.3849    0.0000 N   0  0
    8.4504    8.5835    0.0000 C   0  0
    9.0248    9.9692    0.0000 C   0  0
   10.5120   10.1647    0.0000 C   0  0
   11.4249    8.9745    0.0000 C   0  0
   10.8506    7.5888    0.0000 C   0  0
    9.3634    7.3933    0.0000 C   0  0
   11.7640    6.3979    0.0000 C   0  0
   13.2513    6.5925    0.0000 F   0  0
   11.1892    5.0124    0.0000 F   0  0
   12.6763    5.2073    0.0000 F   0  0
    8.1119   11.1595    0.0000 F   0  0
    1.9262    6.3982    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 N   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 O   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 29  1  0
 11 30  1  0
  7 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34  6  1  0
 31 35  1  0
  5 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
M  END
> <name>
CCI_2022

> <id>
31315

> <plate>
HYCPK24639

> <well>
E3

> <supplier_cmpd_name>
EOC317

> <ctcr_id>
12258

> <supplier_cmpd_id>
HY-16025

> <smiles>
COCC1=C(N2C(=C1C3=CC(=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)F)C(=NC=N2)N)CN5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KDR,TEK}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{CTB100,Q27258717,ACTB-1003,ACTB1003,939805-30-8,939805308,UNII-44750KD9OE,UNII44750KD9OE,EOC317,44750KD9OE,"ACTB 1003",SCHEMBL275751,CHEMBL3991934,EX-A536,EXA536,BCP13578,MFCD25976782,NSC799324,ZINC6
8247511,CS-3723,CS3723,NSC-799324,SB17196,NCGC00481611-02,NCGC0048161102,DA-40320,DA40320,HY-16025,HY16025,QC-11754,QC11754,FT-0700,FT0700,T4318}

> <pdid>
PD063390

> <targets>
{FGFR1,VEGFR2,Tie-2,FGFR,VEGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{23653175}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
31316

> <plate>
HYCPK24642

> <well>
I21

> <supplier_cmpd_name>
Ricolinostat

> <ctcr_id>
121

> <supplier_cmpd_id>
HY-16026

> <smiles>
ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3

> <pd_targets>
{HDAC1,HDAC2,HDAC6,HDAC8,HDAC7,HDAC10,HDAC4,HDAC3,HDAC5,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb","HDAC class IIa"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and s
econd messengers","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Pervasive developmental disorders","Transcriptional Regulation by
 TP53","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Ac
tivity","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through 
Acetylation","RUNX2 regulates osteoblast differentiation","Separation of Sister Chromatids","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{1316214-52-4,1316214524,ACY-1215,ACY1215,Ricolinostat,Rocilinostat,2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide,2(Diphenylamino)N(7(hydroxyamino)7oxoheptyl)pyrimidine5ca
rboxamide,"Rocilinostat (ACY-1215)","Rocilinostat (ACY1215)",UNII-WKT909C62B,UNIIWKT909C62B,ACY-63,ACY63,WKT909C62B,MFCD22666356,2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)-5-,2(Diphenylamino)N
(7(hydroxyamino)7oxoheptyl)5,T2489,S8001}

> <pdid>
PD010271

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{53340666}

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  1  0            999 V2000
   -3.3757   -1.7811    0.0000 C   0  0
   -2.8400   -0.3800    0.0000 C   0  0
   -3.7600    1.0600    0.0000 C   0  0
   -2.6900    2.2700    0.0000 C   0  0
   -1.1900    1.7500    0.0000 C   0  0  2  0  0  0
   -1.1900    2.8600    0.0000 O   0  0
    0.0900    2.7300    0.0000 C   0  0  2  0  0  0
   -0.1499    1.2493    0.0000 C   0  0
    1.7000    2.3700    0.0000 C   0  0
    2.4100    0.8900    0.0000 C   0  0
    1.7000   -0.6000    0.0000 C   0  0  2  0  0  0
    0.0900   -0.9500    0.0000 C   0  0  2  0  0  0
    0.0000   -2.5800    0.0000 O   0  0
    1.4100   -3.2600    0.0000 C   0  0
    1.6945   -4.7328    0.0000 O   0  0
    2.5600   -2.0000    0.0000 C   0  0
    4.0533   -2.1415    0.0000 C   0  0
   -1.1900    0.0800    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  5  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 16 17  2  0
 12 18  1  0
 18  2  1  1
 18  5  1  0
M  END
> <name>
CCI_2022

> <id>
31317

> <plate>
HYCPK24637

> <well>
F3

> <supplier_cmpd_name>
Arglabin

> <ctcr_id>
14677

> <supplier_cmpd_id>
HY-16059

> <smiles>
CC1=CC[C@]23O[C@@]2(C)CC[C@@H]4[C@H](OC(=O)C4=C)[C@@H]13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)-Arglabin,HY-16059,Arglabin,Arglabin}

> <pdid>
PD044362

> <targets>
{Autophagy,Farnesyl Transferase,NOD-like Receptor (NLR)}

> <classes>
{Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.0362    9.1792    0.0000 C   0  0
    2.1364    7.6825    0.0000 N   0  0
    0.8902    6.8462    0.0000 C   0  0
   -0.4563    7.5073    0.0000 O   0  0
    0.9904    5.3487    0.0000 C   0  0
    2.3380    4.6899    0.0000 C   0  0
    2.4412    3.1934    0.0000 C   0  0
    1.2001    2.3589    0.0000 C   0  0
   -0.1507    3.0146    0.0000 C   0  0
   -0.2539    4.5110    0.0000 C   0  0
   -1.6015    5.1698    0.0000 F   0  0
    1.2045    0.8582    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.4225    0.4760    0.0000 S   0  0
    0.4517   -1.4303    0.0000 N   0  0
    1.9573   -1.4303    0.0000 C   0  0
    2.8382   -2.6444    0.0000 O   0  0
    2.4240    0.0000    0.0000 C   0  0
    3.1015    1.3400    0.0000 C   0  0
    4.4565    0.6474    0.0000 C   0  0
    3.7640   -0.6775    0.0000 C   0  0
   -0.4355   -2.6408    0.0000 C   0  0
    0.0590   -4.0515    0.0000 C   0  0
   -0.9195   -5.1884    0.0000 N   0  0
   -2.3934   -4.9094    0.0000 C   0  0
   -3.3724   -6.0469    0.0000 C   0  0
   -4.3509   -7.1837    0.0000 N   0  0
   -2.8887   -3.4935    0.0000 C   0  0
   -1.9101   -2.3566    0.0000 C   0  0
   -4.3633   -3.2144    0.0000 C   0  0
   -5.3425   -4.3506    0.0000 F   0  0
   -4.8581   -1.7983    0.0000 F   0  0
   -5.8370   -2.9347    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 25 28  1  0
 28 29  2  0
 29 22  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
31318

> <plate>
HYCPK24635

> <well>
N7

> <supplier_cmpd_name>
Apalutamide

> <ctcr_id>
5730

> <supplier_cmpd_id>
HY-16060

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4cnc(C#N)c(c4)C(F)(F)F

> <pd_targets>
{AR,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Nuclear receptor","Ligand-gated ion channel","Nuclear hormone receptor subfamily 3","GABA-A receptor","Nuclear hormone receptor subfamily 3 group C","Nuclear hor
mone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{ARN-509,ARN509,"ARN 509",apalutamide,956104-40-8,956104408,"956104 40 8",Erleada,JNJ-56021927,JNJ56021927,"JNJ 56021927","Apalutamide (ARN-509)","Apalutamide (ARN509)","Apalutamide (ARN 509)",UNII-4T
36H88UA7,UNII4T36H88UA7,"UNII 4T36H88UA7",4T36H88UA7,"956104-40-8 (free base)","956104408 (free base)","956104 40 8 (free base)","Apalutamide (INN)",AR509,ApalutamideARN509,"Erleada (TN)",Tube705,"Apa
lutamide (JAN/IN",T2339,S2840,Apalutamide}

> <pdid>
PD010552

> <targets>
{Androgen Receptor,Adrenergic Receptor}

> <classes>
{Endocrinology & Hormones,Others}

> <pubchem_cids>
{24872560}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5988   -1.5004    0.0000 C   0  0  2  0  0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
    7.7982    1.4971    0.0000 C   0  0
    9.1502    0.8774    0.0000 C   0  0
   10.1528    1.9930    0.0000 N   0  0
    9.4016    3.2914    0.0000 N   0  0
    7.9347    2.9781    0.0000 C   0  0
    1.2718   -2.2619    0.0000 C   0  0
    1.2670   -3.7619    0.0000 N   0  0
  1  2  1  6
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
  1 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
31319

> <plate>
HYCPK24642

> <well>
J3

> <supplier_cmpd_name>
AT13148

> <ctcr_id>
11741

> <supplier_cmpd_id>
HY-16071

> <smiles>
[C@](O)(c1ccc(cc1)Cl)(c1ccc(cc1)c1cn[nH]c1)CN

> <pd_targets>
{AKT3,AKT1,AKT2,RPS6KA1,RPS6KA2,RPS6KA3,RPS6KA4,RPS6KA5,RPS6KA6,RPS6KB1,RPS6KB2,MAPKAPK2,ROCK1,ROCK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CAMK protein kinase group","AGC protein kinase AKT family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","AGC protein
 kinase DMPK family","AGC protein kinase MSK subfamily","CAMK protein kinase MAPKAPK subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Akt (Protein kinase B","PKB) family","MAPK-Activated Protein Kinase (MAPK
APK) family","MAPKAPK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Generic Transcription Pathwa
y","Signaling by Insulin receptor","Toll-like Receptor Cascades","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cascade","Regulation of TP53 Ac
tivity","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Expression and Degradation","PI3K Cascade","MAP kinase activation","Regulation of TP53 Degradation","
PKB-mediated events","MAPK targets/ Nuclear events mediated by MAP kinases","PDE3B signalling","CREB phosphorylation"}

> <broad_targets>
{AKT1,AKT2,AKT3,ROCK1,ROCK2,SGK3}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{AT13148,1056901-62-2,1056901622,AT-13148,UNII-A49037RP1E,UNIIA49037RP1E,(S)-1-(4-(1H-Pyrazol-4-yl)phenyl)-2-amino-1-(4-chlorophenyl)ethanol,(S)1(4(1HPyrazol4yl)phenyl)2amino1(4chlorophenyl)ethanol,A4
9037RP1E,(1S)-2-amino-1-(4-chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethanol,(1S)2amino1(4chlorophenyl)1(4(1Hpyrazol4yl)phenyl)ethanol,SCHEMBL851471,CHEMBL3544960,BCP08961,EX-A1797,EXA1797,2231AH,T24
82}

> <pdid>
PD021580

> <targets>
{Akt,"S6 Kinase",ROCK,PKA,Akt1,Akt2,Akt3,ROCK1,ROCK2,"p70 S6K",RSK1,SGK3,"Ribosomal S6 Kinase (RSK)"}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/Checkpoint,GPCR/G Protein,Metabolism,PI3K/Akt/mTOR signaling,Stem Cells,Cell Cycle/DNA Damage,Cytoskeleton,MAPK/ERK Pathway,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK
,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{24905401}

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.6057    7.5021    0.0000 N   0  0
   -3.9070    8.2498    0.0000 C   0  0
   -5.2043    7.4967    0.0000 O   0  0
   -3.9111    9.7506    0.0000 C   0  0  1  0  0  0
   -3.9144   11.2506    0.0000 C   0  0
   -2.6138   10.5037    0.0000 O   0  0
   -5.2123   10.4983    0.0000 C   0  0
   -5.2164   11.9983    0.0000 F   0  0
   -6.5133   11.2450    0.0000 F   0  0
   -6.5096    9.7453    0.0000 F   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -0.0036    6.0029    0.0000 Cl  0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  2  0
 31 15  1  0
M  END
> <name>
CCI_2022

> <id>
31320

> <plate>
HYCPK24634

> <well>
H13

> <supplier_cmpd_name>
AZD7545

> <ctcr_id>
8286

> <supplier_cmpd_id>
HY-16082

> <smiles>
CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2

> <pd_targets>
{PDK1,PDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PDHK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"PDHK family"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PDK1}

> <broad_moa>
{"pyruvate dehydrogenase kinase inhibitor"}

> <synonyms>
{AZD7545,252017-04-2,252017042,AZD-7545,CHEMBL1231132,"AZD 7545",2q8g,Azd4575,C19H18ClF3N2O5S,GTPL9362,SCHEMBL6350247,AOB6866,AZD-7547,AZD7547,BCP07524,EX-A1208,EXA1208,ZINC1547088,2244AH,BDBM50236535
,MFCD25976792,s7517,AKOS027326647,"AZD 7545;AZD-7545","AZD 7545;AZD7545",CCG-269530,CCG269530,CS-1740,CS1740,D,S7517,AZD7545}

> <pdid>
PD003430

> <targets>
{PDHK}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{16741245}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7927    6.0049    0.0000 C   0  0
    9.0914    5.2527    0.0000 C   0  0
    9.2242    3.7713    0.0000 S   0  0
   10.6903    3.4544    0.0000 C   0  0
   11.2957    2.0820    0.0000 O   0  0
   11.4448    4.7509    0.0000 N   0  0
   10.4449    5.8690    0.0000 C   0  0
   10.7531    7.3370    0.0000 O   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 18 27  1  0
 27 28  2  0
 28 15  1  0
M  END
> <name>
CCI_2022

> <id>
31321

> <plate>
HYCPK24638

> <well>
N12

> <supplier_cmpd_name>
Balaglitazone

> <ctcr_id>
14905

> <supplier_cmpd_id>
HY-16086

> <smiles>
CN1C(=Nc2ccccc2C1=O)COc3ccc(CC4SC(=O)NC4=O)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DRF 2593","NN 2344",HY-16086,Balaglitazone,Balaglitazone}

> <pdid>
PD012471

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 C   0  0
    0.1561   -5.3568    0.0000 C   0  0
    1.5264   -5.9669    0.0000 C   0  0
    2.7399   -5.0852    0.0000 C   0  0
    2.5831   -3.5935    0.0000 C   0  0
    1.2135   -2.9844    0.0000 C   0  0
    0.7500   -1.5574    0.0000 N   0  0
    4.1123   -5.6928    0.0000 C   0  0
    4.2717   -7.1844    0.0000 O   0  0
    5.3252   -4.8089    0.0000 N   0  0
    6.6975   -5.4166    0.0000 C   0  0
    6.9894   -6.8749    0.0000 N   0  0
    8.4804   -7.0313    0.0000 C   0  0
    9.3621   -8.2448    0.0000 C   0  0
   10.8539   -8.0880    0.0000 C   0  0
   11.4640   -6.7177    0.0000 C   0  0
   10.5823   -5.5042    0.0000 C   0  0
    9.0905   -5.6610    0.0000 C   0  0
    7.9766   -4.6577    0.0000 N   0  0
    8.1189   -3.1663    0.0000 C   0  0
    6.8968   -2.2950    0.0000 C   0  0
    7.0394   -0.8010    0.0000 C   0  0
    5.8173    0.0702    0.0000 N   0  0
    5.9598    1.5635    0.0000 C   0  0
    4.4527   -0.5526    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  2  1  0
 16  8  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
31322

> <plate>
HYCPK24644

> <well>
B13

> <supplier_cmpd_name>
BIX 02565

> <ctcr_id>
15631

> <supplier_cmpd_id>
HY-16104

> <smiles>
C[C@@H]1CCNC(=O)c2cc3ccc(cc3n12)C(=O)Nc4nc5ccccc5n4CCCN(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16104,"BIX 02565","BIX 02565"}

> <pdid>
PD012470

> <targets>
{Ribosomal S6 Kinase (RSK)}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   10.2989   -1.9366    0.0000 Cl  0  0
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    5.2002   -2.9938    0.0000 N   0  0
    6.5017   -3.7394    0.0000 C   0  0
    7.7982   -2.9850    0.0000 N   0  0
    6.5068   -5.2394    0.0000 N   0  0
    5.2103   -5.9938    0.0000 C   0  0
    4.9038   -7.4613    0.0000 N   0  0
    3.4126   -7.6231    0.0000 C   0  0
    2.7978   -6.2549    0.0000 N   0  0
    3.9087   -5.2482    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  5  1  0
 14 10  2  0
  3 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 17  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 15  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31323

> <plate>
HYCPK24643

> <well>
D16

> <supplier_cmpd_name>
CAL-130 (Hydrochloride)

> <ctcr_id>
15522

> <supplier_cmpd_id>
HY-16122B

> <smiles>
Cl.C[C@H](Nc1nc(N)nc2[nH]cnc12)C3=Nc4cccc(C)c4C(=O)N3c5ccccc5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16122B,"CAL-130 (Hydrochloride)","CAL-130 (Hydrochloride)"}

> <pdid>
PD101424

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    5.7037   -6.3609    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 N   0  0
   14.7007   -3.1924    0.0000 O   0  0
   13.4004   -3.9401    0.0000 C   0  0
   13.3982   -5.4401    0.0000 O   0  0
   12.1022   -3.1870    0.0000 C   0  0
   12.1022   -1.6870    0.0000 C   0  0
   10.8031   -0.9370    0.0000 C   0  0
   10.8031    0.5630    0.0000 O   0  0
    9.5041   -1.6870    0.0000 N   0  0
    9.5041   -3.1870    0.0000 C   0  0
    8.2051   -3.9370    0.0000 O   0  0
   10.8031   -3.9370    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 13 23  1  0
 23 24  1  0
 23 25  2  0
 25  9  1  0
  7 26  1  0
 26  4  2  0
 26 27  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 31  1  0
M  END
> <name>
CCI_2022

> <id>
31324

> <plate>
HYCPK24640

> <well>
P8

> <supplier_cmpd_name>
Carboxyamidotriazole (Orotate)

> <ctcr_id>
15265

> <supplier_cmpd_id>
HY-16125

> <smiles>
NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N.OC(=O)C4=CC(=O)NC(=O)N4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L-651582 (Orotate)","CAI (Orotate)",HY-16125,"Carboxyamidotriazole (Orotate)","Carboxyamidotriazole (Orotate)"}

> <pdid>

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
   -0.6613    0.7059    0.0000 C   0  0
   -1.4040   -0.5973    0.0000 C   0  0
   -2.9040   -0.6053    0.0000 C   0  0
   -0.6526   -1.8840    0.0000 C   0  0
    1.2975   -2.2543    0.0000 N   0  0
    2.4514   -1.2959    0.0000 C   0  0
    1.3023   -3.7551    0.0000 C   0  0
    0.4377   -4.2576    0.0000 O   0  0
    2.6039   -4.5023    0.0000 C   0  0
    3.9031   -3.7508    0.0000 C   0  0
    5.2039   -4.4994    0.0000 C   0  0
    5.2092   -5.9994    0.0000 C   0  0
    6.5108   -6.7449    0.0000 C   0  0
    7.8072   -5.9904    0.0000 C   0  0
    7.8021   -4.4904    0.0000 C   0  0
    6.5004   -3.7449    0.0000 C   0  0
    2.6087   -6.0031    0.0000 N   0  0
    3.9103   -6.7502    0.0000 C   0  0
    4.7749   -6.2478    0.0000 O   0  0
    3.9151   -8.2511    0.0000 C   0  0
    5.2154   -9.0004    0.0000 C   0  0
    5.2176  -10.5013    0.0000 C   0  0
    3.9194  -11.2527    0.0000 O   0  0
    6.5172  -11.2502    0.0000 O   0  0
    2.6182   -9.0048    0.0000 N   0  0
    1.3165   -8.2576    0.0000 C   0  0
    1.3125   -6.7576    0.0000 O   0  0
    0.0196   -9.0113    0.0000 C   0  0
   -1.2820   -8.2642    0.0000 N   0  0
   -1.2868   -6.7634    0.0000 C   0  0
    0.0101   -6.0097    0.0000 O   0  0
   -2.5884   -6.0162    0.0000 C   0  0
   -3.8876   -6.7677    0.0000 C   0  0
   -5.1884   -6.0191    0.0000 C   0  0
   -6.4876   -6.7706    0.0000 C   0  0
   -7.7884   -6.0220    0.0000 N   0  0
   -9.0875   -6.7734    0.0000 C   0  0
   -9.0859   -8.2734    0.0000 N   0  0
  -10.3877   -6.0253    0.0000 N   0  0
   -2.5932   -4.5154    0.0000 N   0  0
   -1.2963   -3.7617    0.0000 C   0  0
   -0.5233   -4.3962    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 32 40  1  0
 40 41  1  0
 41  4  1  0
 41 42  2  0
M  END
> <name>
CCI_2022

> <id>
31325

> <plate>
HYCPK24642

> <well>
L13

> <supplier_cmpd_name>
Cilengitide

> <ctcr_id>
461

> <supplier_cmpd_id>
HY-16141

> <smiles>
CC(C)C1N(C)C(=O)C(Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCNC(N)=N)NC1=O

> <pd_targets>
{ITGAV,ITGB6,ITGB3,ITGA2B,ITGA5,ITGB1,ITGB5}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors",Integrins}

> <pathway_reactome>
{}

> <broad_targets>
{ITGAV,ITGB3}

> <broad_moa>
{"integrin antagonist"}

> <synonyms>
{cyclo-(Arg-Gly-Asp-DPhe-NMeVal),cyclo(ArgGlyAspDPheNMeVal),NSC-707544,NSC707544,ACMC-20neyy,ACMC20neyy,HMS3652D22,HMS3746E05,AK544977,T2494,S7077,Cilengitide}

> <pdid>
PD010634

> <targets>
{Integrin}

> <classes>
{Others}

> <pubchem_cids>
{21947593}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    5.0973    1.2708    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0  2  0  0  0
   -5.6590    1.8298    0.0000 C   0  0
   -7.1272    2.1368    0.0000 C   0  0  2  0  0  0
   -8.1273    1.0188    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0  1  0  0  0
   -4.1243    5.4894    0.0000 C   0  0
   -2.6565    5.1803    0.0000 C   0  0
   -4.5901    6.9153    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1250   -4.3735    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11  9  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 18 20  1  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27  7  1  0
 27 28  2  0
 28  4  1  0
M  END
> <name>
CCI_2022

> <id>
31326

> <plate>
HYCPK24640

> <well>
H18

> <supplier_cmpd_name>
D-3263 (hydrochloride)

> <ctcr_id>
15182

> <supplier_cmpd_id>
HY-16162A

> <smiles>
Cl.COc1ccc2N(C(=O)[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(=O)N(CCN)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16162A,"D-3263 (hydrochloride)","D-3263 (hydrochloride)"}

> <pdid>
PD101420

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
   -5.1631    1.2910    0.0000 C   0  0
   -3.7400    1.7652    0.0000 N   0  0
   -3.4396    3.2348    0.0000 C   0  0
   -2.6166    0.7700    0.0000 C   0  0
   -1.1953    1.2436    0.0000 C   0  0  2  0  0  0
    0.0346    0.3789    0.0000 C   0  0  2  0  0  0
    0.5319   -1.0102    0.0000 C   0  0
    2.0468   -1.0892    0.0000 C   0  0
    2.7219   -2.4061    0.0000 C   0  0
    4.2320   -2.5412    0.0000 C   0  0
    5.2096   -1.3567    0.0000 C   0  0
    5.0530    0.1628    0.0000 C   0  0
    3.8071    1.0012    0.0000 C   0  0  1  0  0  0
    2.3225    1.2153    0.0000 C   0  0
    2.6973    1.9414    0.0000 O   0  0
    2.4625    0.4066    0.0000 C   0  0  2  0  0  0
    1.2163    1.2457    0.0000 C   0  0  1  0  0  0
    0.7618    2.6790    0.0000 O   0  0
   -0.7382    2.6723    0.0000 C   0  0
   -1.6253    3.8818    0.0000 O   0  0
    1.8835   -3.6499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 16 15  1  6
 16 13  1  0
 16 17  1  0
 17  6  1  0
 17 18  1  6
 18 19  1  0
 19  5  1  0
 19 20  2  0
  9 21  1  0
M  END
> <name>
CCI_2022

> <id>
31327

> <plate>
HYCPK24643

> <well>
O10

> <supplier_cmpd_name>
DMAPT

> <ctcr_id>
15604

> <supplier_cmpd_id>
HY-16172

> <smiles>
CN(C)C[C@@H]1[C@@H]2CC\C(=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dimethylamino Parthenolide",HY-16172,DMAPT,DMAPT}

> <pdid>
PD007243

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
   -3.5284   -8.5032    0.0000 C   0  0
   -4.2094   -7.1667    0.0000 C   0  0
   -5.7093   -7.1493    0.0000 C   0  0
   -3.6147   -4.9077    0.0000 C   0  0
   -4.8081   -4.2098    0.0000 C   0  0
   -4.4382   -5.5488    0.0000 C   0  0
   -3.1548   -6.2478    0.0000 C   0  0
   -3.0333   -4.7580    0.0000 C   0  0
   -3.8934   -3.5281    0.0000 S   0  0
   -3.4700   -2.6222    0.0000 O   0  0
   -2.8972   -3.4417    0.0000 O   0  0
   -5.3887   -3.6572    0.0000 O   0  0
   -6.2484   -2.4280    0.0000 Na  0  0
   -1.8836   -6.2213    0.0000 C   0  0
   -0.6868   -7.1255    0.0000 O   0  0
   -2.2324   -4.8878    0.0000 C   0  0
   -1.3219   -3.6973    0.0000 C   0  0
    0.1666   -3.8899    0.0000 C   0  0
    0.7465   -5.2733    0.0000 C   0  0
    2.2345   -5.4628    0.0000 C   0  0
    3.1426   -4.2689    0.0000 C   0  0
    4.6318   -4.4555    0.0000 C   0  0
    5.5387   -3.2596    0.0000 C   0  0
    6.6720   -2.6214    0.0000 C   0  0
    8.0545   -2.6280    0.0000 C   0  0
    8.3904   -1.2912    0.0000 C   0  0
    7.1190   -1.2769    0.0000 C   0  0
    7.2549   -2.7655    0.0000 C   0  0
    8.3256   -3.8173    0.0000 S   0  0
    9.7708   -3.4157    0.0000 O   0  0
    8.5756   -2.8490    0.0000 O   0  0
    7.9510   -5.2706    0.0000 O   0  0
    9.0210   -6.3218    0.0000 Na  0  0
    5.8425   -1.9883    0.0000 C   0  0
    4.6470   -1.0823    0.0000 O   0  0
    6.0557   -0.3682    0.0000 C   0  0
    6.7238    0.9748    0.0000 C   0  0
    4.5560   -0.4001    0.0000 C   0  0
    2.5627   -2.8855    0.0000 C   0  0
    1.0748   -2.6960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 27 34  1  0
 34 23  1  0
 34 35  2  0
 27 36  1  0
 36 24  1  0
 36 37  1  0
 36 38  1  0
 21 39  1  0
 39 40  2  0
 40 18  1  0
M  END
> <name>
CCI_2022

> <id>
31328

> <plate>
HYCPK24634

> <well>
H15

> <supplier_cmpd_name>
Ecamsule (disodium)

> <ctcr_id>
14143

> <supplier_cmpd_id>
HY-16182A

> <smiles>
CC1(C)C2CCC1(CS(=O)(=O)O[Na])C(=O)/C/2=C\c3ccc(\C=C/4\C5CCC(CS(=O)(=O)O[Na])(C4=O)C5(C)C)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16182A,"Ecamsule (disodium)","Ecamsule (disodium)"}

> <pdid>
PD157872

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -3.3090    4.4923    0.0000 O   0  0
   -5.6883    3.4215    0.0000 C   0  0
   -7.1801    3.5773    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0  1  0  0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  3  0
 14 18  1  0
 18  9  1  0
 18 19  1  1
M  END
> <name>
CCI_2022

> <id>
31329

> <plate>
HYCPK24638

> <well>
A14

> <supplier_cmpd_name>
Ethynylcytidine

> <ctcr_id>
14794

> <supplier_cmpd_id>
HY-16200

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@](O)(C#C)[C@H]2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ECyD,TAS-106,3'-C-Ethynylcytidine,HY-16200,Ethynylcytidine,Ethynylcytidine}

> <pdid>
PD077591

> <targets>
{DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 N   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 S   0  0
    1.6265    6.5039    0.0000 C   0  0
    3.1210    6.4614    0.0000 C   0  0
    3.9068    7.7391    0.0000 C   0  0
    3.1932    9.0585    0.0000 C   0  0
    3.9768   10.3385    0.0000 N   0  0
    3.2610   11.6576    0.0000 S   0  0
    4.0442   12.9369    0.0000 O   0  0
    1.7615   11.6967    0.0000 O   0  0
    2.5449   12.9757    0.0000 C   0  0
    1.6938    9.1002    0.0000 C   0  0
    0.9080    7.8226    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 18 24  1  0
 24 25  2  0
 25 15  1  0
M  END
> <name>
CCI_2022

> <id>
31330

> <plate>
HYCPK24634

> <well>
H17

> <supplier_cmpd_name>
FGH10019

> <ctcr_id>
14144

> <supplier_cmpd_id>
HY-16207

> <smiles>
CCCc1cc(ccn1)c2nc(cs2)c3ccc(NS(=O)(=O)C)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16207,FGH10019,FGH10019}

> <pdid>
PD101414

> <targets>
{Fatty Acid Synthase (FASN)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    5.0987   -3.0851    0.0000 Cl  0  0
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  4  1  0
  9 10  1  6
  6 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 11  1  0
 20 14  2  0
M  END
> <name>
CCI_2022

> <id>
31331

> <plate>
HYCPK24638

> <well>
A10

> <supplier_cmpd_name>
Forodesine (hydrochloride)

> <ctcr_id>
14791

> <supplier_cmpd_id>
HY-16209

> <smiles>
Cl.OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)N=CNc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BCX-1777 (hydrochloride)","Immucillin-H (hydrochloride)",HY-16209,"Forodesine (hydrochloride)","Forodesine (hydrochloride)"}

> <pdid>
PD046900

> <targets>
{Apoptosis,Nucleoside Antimetabolite/Analog}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
   14.6952    0.2486    0.0000 Na  0  3
   12.1952    0.2486    0.0000 Na  0  3
    7.6562   -7.2872    0.0000 C   0  0
    6.7678   -6.0786    0.0000 C   0  0
    5.2760   -6.2428    0.0000 O   0  0
    4.3871   -5.0335    0.0000 C   0  0
    3.0412   -5.6957    0.0000 C   0  0
    1.7947   -4.8613    0.0000 C   0  0
    1.8941   -3.3646    0.0000 C   0  0
    0.6486   -2.5271    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4522    2.6869    0.0000 C   0  0
   -1.9522    2.6869    0.0000 C   0  0
   -2.4157    1.2603    0.0000 N   0  0
   -3.5469    0.3931    0.0000 C   0  0
   -3.0377   -1.0178    0.0000 C   0  0
   -3.8798   -2.2591    0.0000 O   0  0
   -1.5385   -0.9695    0.0000 O   0  5
   -1.2135    0.3943    0.0000 Gd  0  1
   -0.7500   -1.0323    0.0000 N   0  0
    0.6016   -1.2469    0.0000 C   0  0
    1.1527    0.1482    0.0000 C   0  0
    2.6053    0.5224    0.0000 O   0  0
   -0.0038    1.1034    0.0000 O   0  5
   -1.9474   -1.9192    0.0000 C   0  0
   -3.1602   -1.0366    0.0000 C   0  0
   -4.5871   -1.4990    0.0000 O   0  0
   -2.6956    0.3896    0.0000 O   0  5
   -0.6731   -0.9972    0.0000 O   0  5
    0.8266   -0.9686    0.0000 C   0  0
    1.7312   -2.1651    0.0000 O   0  0
    1.2629    0.4665    0.0000 C   0  0
    0.0337    1.1616    0.0000 O   0  5
   -0.3945    2.5991    0.0000 C   0  0
    0.5167    3.7906    0.0000 O   0  0
   -1.8941    2.6360    0.0000 C   0  0
    3.2400   -2.7023    0.0000 C   0  0
    4.4865   -3.5368    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 21 16  1  0
 21 22  1  0
 22 11  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 21  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 21  1  0
 21 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 13  1  0
 21 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 16  1  0
  9 39  1  0
 39 40  2  0
 40  6  1  0
M  CHG  8   1   1   2   1  20  -1  21   3  26  -1  30  -1  31  -1  35  -1
M  END
> <name>
CCI_2022

> <id>
31332

> <plate>
HYCPK24634

> <well>
H19

> <supplier_cmpd_name>
Gadoxetate (Disodium)

> <ctcr_id>
14145

> <supplier_cmpd_id>
HY-16219

> <smiles>
[Na+].[Na+].CCOc1ccc(CC2C[N]34CC[N]56CC(=O)[O-][Gd+3]3578([N]2(CC(=O)[O-]7)CC(=O)[O-]8)([O-]C(=O)C4)[O-]C(=O)C6)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gd-EOB-DTPA (Disodium)","ZK 139834",HY-16219,"Gadoxetate (Disodium)","Gadoxetate (Disodium)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1974    2.9959    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.3115   -7.4665    0.0000 O   0  0
    1.8033   -7.6233    0.0000 C   0  0
    2.4134   -6.2529    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17  8  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 29  1  0
 29 21  1  0
 29 30  2  0
 30  5  1  0
 30 18  1  0
M  END
> <name>
CCI_2022

> <id>
31333

> <plate>
HYCPK24638

> <well>
A8

> <supplier_cmpd_name>
Genz-644282

> <ctcr_id>
14798

> <supplier_cmpd_id>
HY-16228

> <smiles>
CNCCN1C(=O)c2cc(OC)c(OC)cc2c3cnc4cc5OCOc5cc4c13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16228,Genz-644282,Genz-644282}

> <pdid>
PD012466

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.3786    3.8595    0.0000 N   0  0
   -1.8372    5.2877    0.0000 C   0  0
   -3.3372    5.2929    0.0000 N   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
    5.1998   -2.9940    0.0000 C   0  0
    3.9011   -3.7445    0.0000 O   0  0
    6.4989   -3.7440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22  9  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
31334

> <plate>
HYCPK24639

> <well>
C22

> <supplier_cmpd_name>
GGTI-2418

> <ctcr_id>
14968

> <supplier_cmpd_id>
HY-16231

> <smiles>
CC(C)C[C@H](NC(=O)N1CCN(Cc2[nH]cnc2C)C(=O)[C@@H]1Cc3ccccc3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16231,GGTI-2418,GGTI-2418}

> <pdid>

> <targets>
{Apoptosis,ROS}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.7073    1.5263    0.0000 C   0  0
   -7.1991    1.6831    0.0000 F   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6834   -2.4186    0.0000 N   0  0
   -2.8995   -3.6975    0.0000 C   0  0
   -3.4733   -5.0834    0.0000 O   0  0
   -1.4409   -3.3472    0.0000 N   0  0
   -1.3234   -1.8518    0.0000 C   0  0
   -0.0311   -1.0903    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 13 20  1  0
 20  5  1  0
 20 21  2  0
 21  2  1  0
M  END
> <name>
CCI_2022

> <id>
31335

> <plate>
HYCPK24634

> <well>
H21

> <supplier_cmpd_name>
Imirestat

> <ctcr_id>
14147

> <supplier_cmpd_id>
HY-16255

> <smiles>
Fc1ccc2c3ccc(F)cc3C4(NC(=O)NC4=O)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AL 1576","Alcon 1576","HOE 843",HY-16255,Imirestat,Imirestat}

> <pdid>
PD066216

> <targets>
{Aldose Reductase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    1.2827   -8.2489    0.0000 Br  0  0
    6.4915   -5.2692    0.0000 O   0  0
    7.7869   -6.0256    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.6890    4.0818    0.0000 C   0  0
   -0.2235    5.5086    0.0000 C   0  0
   -1.2235    6.6267    0.0000 C   0  0
   -0.7553    8.0517    0.0000 C   0  0
    0.7130    8.3588    0.0000 N   0  0
    1.7130    7.2408    0.0000 C   0  0
    1.2448    5.8157    0.0000 C   0  0
   -1.7553    9.1697    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
M  END
> <name>
CCI_2022

> <id>
31336

> <plate>
HYCPK24639

> <well>
G20

> <supplier_cmpd_name>
JI-101

> <ctcr_id>
12253

> <supplier_cmpd_id>
HY-16265

> <smiles>
N(C(=O)Nc1c(ccc(c1)Br)OC)c1c2ccn(c2ccc1)Cc1cc(ncc1)N

> <pd_targets>
{KDR,PDGFRB,EPHB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Eph family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Nervous system development","Signaling by VEGF","PIP3 activates 
AKT signaling","Axon guidance","VEGFA-VEGFR2 Pathway","Negative regulation of the PI3K/AKT network","EPH-Ephrin signaling","VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Si
gnaling","EPHB-mediated forward signaling"}

> <broad_targets>
{}

> <broad_moa>
{"kinase inhibitor"}

> <synonyms>
{I10,JI-101,JI101,900573-88-8,900573888,CGI-1842,CGI1842,UNII-980M4N37DH,UNII980M4N37DH,980M4N37DH,SCHEMBL5585996,CHEMBL3545155,BCP16892,EX-A2371,EXA2371,"JI 101",MFCD26142530,NSC762381,NSC801003,ZINC
38255464,AKOS030526978,CS-5636,CS5636,DB12744,NSC-762381,NSC-801003,SB16904,AK548078,BS-17924,BS17924,HY-16265,HY16265,J3.5,T3476}

> <pdid>
PD052545

> <targets>
{Ephrin Receptor,PDGFR,VEGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11691242}

$$$$
CCI_2022
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    5.2000    1.5000    0.0000 C   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    1.5000    0.0000 C   0  0
    9.0992    0.7504    0.0000 N   0  0
    7.7999    3.0000    0.0000 N   0  0
   11.5999    1.5004    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
CCI_2022

> <id>
31337

> <plate>
HYCPK24640

> <well>
K20

> <supplier_cmpd_name>
Kevetrin (hydrochloride)

> <ctcr_id>
11953

> <supplier_cmpd_id>
HY-16271

> <smiles>
C(CC#N)CSC(=N)N.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"p53 activator"}

> <synonyms>
{"Kevetrin hydrochloride",66592-89-0,66592890,"Kevetrin Hcl",KEVETRIN,"Kevetrin (hydrochloride)",UNII-NL6L2371DP,UNIINL6L2371DP,"4-Isothioureidobutyronitrile hydrochloride","4Isothioureidobutyronitril
e hydrochloride","NSC 525990","66592-89-0 (HCl)","66592890 (HCl)",NL6L2371DP,500863-50-3,500863503,"3-Cyanopropyl carbamimidot","3Cyanopropyl carbamimidot",T3184}

> <pdid>
PD058628

> <targets>
{Mdm2,p53,MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{49778916}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4946   -3.7544    0.0000 C   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -7.9296   -1.5230    0.0000 C   0  0
   -9.3962   -1.2084    0.0000 N   0  0
  -10.1486   -2.5060    0.0000 C   0  0
   -9.1471   -3.6226    0.0000 N   0  0
   -9.4531   -5.0892    0.0000 C   0  0
  -10.8784   -5.5593    0.0000 C   0  0
  -11.1870   -7.0272    0.0000 C   0  0
  -12.6125   -7.4940    0.0000 C   0  0
  -13.7295   -6.4929    0.0000 C   0  0
  -13.4211   -5.0250    0.0000 C   0  0
  -11.9956   -4.5582    0.0000 C   0  0
  -15.1558   -6.9600    0.0000 C   0  0
  -16.5813   -7.4268    0.0000 N   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9015    0.7475    0.0000 O   0  0
    0.0000    3.0000    0.0000 Cl  0  0
    3.7990   -2.2466    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  3  0
 10 26  1  0
 26 27  1  0
 27  7  1  0
 27 28  2  0
  3 29  1  0
M  END
> <name>
CCI_2022

> <id>
31338

> <plate>
HYCPK24634

> <well>
J3

> <supplier_cmpd_name>
L-778123 (hydrochloride)

> <ctcr_id>
11754

> <supplier_cmpd_id>
HY-16273A

> <smiles>
c1cc(cc(c1)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)CC1=O)Cl.Cl

> <pd_targets>
{FNTA,PGGT1B,FNTB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"2.5.1.58 Protein farnesyltransferase"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade"}

> <broad_targets>
{FNTA,FNTB,PGGT1B}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{"778123 HYDROCHLORID",253863-00-2,253863002,"L-778123 hydrochloride","L778123 hydrochloride","L-778123 (hydrochloride)","L778123 (hydrochloride)","L-778123 Hcl","L778123 Hcl",L-778123,L778123,"L 7781
23",UNII-2A2059P49U,UNII2A2059P49U,"L-778,123","L778,123",2A2059P49U,"253863-00-2 (HCl)","253863002 (HCl)",l-778123hcl,l778123hcl,"L 778,123",SCHEMBL7195543,CHEMBL429,T3182}

> <pdid>
PD005440

> <targets>
{Farnesyl transferase (FTase),Farnesyl Transferase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{216453}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -0.3481   -3.9219    0.0000 F   0  0
    1.1277   -3.6538    0.0000 C   0  0
    2.0982   -4.7975    0.0000 C   0  0
    3.5740   -4.5289    0.0000 C   0  0
    4.0792   -3.1166    0.0000 C   0  0
    3.1087   -1.9728    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.1750   -1.0317    0.0000 N   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    4.5450   -5.6733    0.0000 C   0  0
    5.5155   -6.8170    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  8  1  0
 15 11  1  0
  4 16  1  0
 16 17  3  0
M  END
> <name>
CCI_2022

> <id>
31339

> <plate>
HYCPK24634

> <well>
J5

> <supplier_cmpd_name>
Osilodrostat

> <ctcr_id>
11864

> <supplier_cmpd_id>
HY-16276

> <smiles>
Fc1cc(ccc1[C@H]1CCc2cncn12)C#N

> <pd_targets>
{CYP19A1,CYP11B2,CYP11B1,CYP17A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 11","Cytochrome P450 family 17","Cytochrome P450 family 19A","Cytochrome P450 family 11B","Cytochrome P450 family 17A","Cy
tochrome P450 19A1","Cytochrome P450 11B2","Cytochrome P450 11B1","Cytochrome P450 17A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Cytochrome P450 - arranged by substrate type","Metabolism of steroid hor
mones","Endogenous sterols","Androgen biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{osilodrostat,LCI699,928134-65-0,928134650,LCI-699,Isturisa,"Osilodrostat free base",UNII-5YL4IQ1078,UNII5YL4IQ1078,CHEMBL3099695,5YL4IQ1078,"(R)-4-(6,7-Dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluor
obenzonitrile","(R)4(6,7Dihydro5Hpyrrolo(1,2c)imidazol5yl)3fluorobenzonitrile","928134-65-0 (free base)","928134650 (free base)",1304733-26-3,1304733263,Osilodrostat,T4277}

> <pdid>
PD046274

> <targets>
{11¦Â-hydroxylase,aldosterone synthase,Mineralocorticoid Receptor}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{44139752}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -6.4930    3.7570    0.0000 C   0  0
   -7.7945    3.0111    0.0000 C   0  0
   -9.0912    3.7653    0.0000 C   0  0
   -9.0864    5.2652    0.0000 C   0  0
  -10.3823    6.0224    0.0000 N   0  0
  -10.3754    7.5233    0.0000 C   0  0
  -11.6694    8.2819    0.0000 C   0  0
  -11.6594    9.7819    0.0000 C   0  0
  -10.3555   10.5233    0.0000 C   0  0
   -9.0614    9.7647    0.0000 N   0  0
   -9.0714    8.2647    0.0000 C   0  0
  -10.3455   12.0241    0.0000 C   0  0
  -11.6391   12.7835    0.0000 F   0  0
   -9.0413   12.7650    0.0000 F   0  0
  -10.3349   13.5240    0.0000 F   0  0
   -7.7850    6.0111    0.0000 C   0  0
   -6.4884    5.2570    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 20 32  1  0
 32 33  2  0
 33 17  1  0
M  END
> <name>
CCI_2022

> <id>
31340

> <plate>
HYCPK24634

> <well>
J7

> <supplier_cmpd_name>
Pradigastat

> <ctcr_id>
14174

> <supplier_cmpd_id>
HY-16278

> <smiles>
OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(cc2)c3ccc(Nc4ccc(nc4)C(F)(F)F)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LCQ-908,HY-16278,Pradigastat,Pradigastat}

> <pdid>
PD047656

> <targets>
{Acyltransferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 33  0  0  0  0            999 V2000
    0.3359   -5.9054    0.0000 C   0  0
    1.8244   -5.7202    0.0000 C   0  0
    2.8574   -6.8079    0.0000 N   0  0
    4.2102   -6.1617    0.0000 C   0  0
    5.5962   -6.7352    0.0000 C   0  0
    6.7859   -5.8216    0.0000 C   0  0
    6.5895   -4.3345    0.0000 C   0  0
    7.7792   -3.4209    0.0000 F   0  0
    5.2035   -3.7610    0.0000 C   0  0
    4.0138   -4.6746    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11  2  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 27 14  1  0
 27 28  1  0
 28 12  1  0
M  END
> <name>
CCI_2022

> <id>
31341

> <plate>
HYCPK24644

> <well>
N13

> <supplier_cmpd_name>
APTO-253

> <ctcr_id>
15727

> <supplier_cmpd_id>
HY-16291

> <smiles>
Cc1[nH]c2ccc(F)cc2c1c3nc4c5cccnc5c6ncccc6c4[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LOR-253,LT-253,HY-16291,APTO-253,APTO-253}

> <pdid>
PD012463

> <targets>
{Apoptosis,c-Myc,KLF}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 43  0  0  0  0            999 V2000
    5.6344   -6.9282    0.0000 O   0  0
    5.3497   -5.4554    0.0000 C   0  0
    6.3738   -4.3594    0.0000 N   0  0
    5.6479   -3.0468    0.0000 C   0  0
    6.2748   -1.6841    0.0000 O   0  0
    4.1959   -3.3461    0.0000 C   0  0
    3.9908   -4.8201    0.0000 C   0  0
    2.6721   -5.5365    0.0000 C   0  0
    1.3985   -4.7665    0.0000 C   0  0
    0.2789   -5.7646    0.0000 N   0  0
    0.8821   -7.1371    0.0000 C   0  0
    0.2652   -8.5044    0.0000 C   0  0
    1.1409   -9.7223    0.0000 C   0  0
    2.6334   -9.5729    0.0000 C   0  0
    3.2503   -8.2056    0.0000 C   0  0
    2.3746   -6.9877    0.0000 N   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4476   -2.9002    0.0000 C   0  0
   -0.6591   -4.1763    0.0000 C   0  0
    0.8402   -4.1314    0.0000 C   0  0
    1.5767   -2.8095    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -2.3073    3.4959    0.0000 O   0  0
   -3.9246    1.4620    0.0000 N   0  0
   -5.1006    2.3932    0.0000 C   0  0
   -6.4951    1.8403    0.0000 C   0  0
   -6.7135    0.3563    0.0000 C   0  0
   -5.5375   -0.5749    0.0000 C   0  0
   -4.1431   -0.0220    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  1  0
 16 11  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 17  1  0
 28 29  2  0
 29 19  1  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
31342

> <plate>
HYCPK24643

> <well>
N3

> <supplier_cmpd_name>
LY2090314

> <ctcr_id>
906

> <supplier_cmpd_id>
HY-16294

> <smiles>
O=C1NC(=O)C(=C1c2cnc3ccccn23)c4cn5CCN(Cc6cccc4c56)C(=O)N7CCCCC7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL362588,603281-60-3,603281603,SCHEMBL19075511,DTXSID20461492,BDBM50150702,S7063,LY2090314}

> <pdid>

> <targets>
{GSK-3}

> <classes>
{}

> <pubchem_cids>
{11294864}

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   -6.4810   -3.6830    0.0000 C   0  0
   -6.4959   -5.1829    0.0000 C   0  0
   -5.2041   -5.9470    0.0000 N   0  0
   -5.2168   -7.4469    0.0000 C   0  0
   -3.9242   -8.2079    0.0000 C   0  0
   -2.6188   -7.4691    0.0000 N   0  0
   -1.3239   -8.2279    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2915   -5.2433    0.0000 N   0  0
   -0.0113   -5.9867    0.0000 C   0  0
   -2.6061   -5.9691    0.0000 C   0  0
   -3.8987   -5.2081    0.0000 C   0  0
    8.9969   -1.1213    0.0000 C   0  0
    8.9969   -2.6213    0.0000 S   0  0
    7.6976   -3.3708    0.0000 O   0  0
   10.2962   -3.3708    0.0000 O   0  0
    8.9969   -4.1213    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 24  1  0
 32 33  2  0
 33 20  1  0
 11 34  1  0
 34 35  2  0
 35  8  1  0
  6 36  1  0
 36 37  1  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
CCI_2022

> <id>
31343

> <plate>
HYCPK24638

> <well>
E14

> <supplier_cmpd_name>
Abemaciclib (methanesulfonate)

> <ctcr_id>
3149

> <supplier_cmpd_id>
HY-16297

> <smiles>
CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2)CC1.CS(=O)(=O)O

> <pd_targets>
{CCNA2,CDK2,CCND3,CDK4,CDK6,CDK7,CDK1,GSC2,CCNT1,CDK9,CCNE1,REP,CCND1,KCNH2,CCNB1,CDK5,CDK5R1,CCNH,MNAT1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CMGC protein kinase group","Voltage-gated potassium channel","CMGC protein kinase CDK family
","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Kinases (EC 2.7.x.x)","Anti-infective targets","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Po
tassium channels","Cyclin-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Voltage-gated potassium channels","CDK7 subfamily","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Muscle contraction","Infectious disease",Mitotic,"Cardiac conduction","HIV Infection","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","SARS-CoV Infecti
ons","Phase 3 - rapid repolarisation","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 Phase","SARS-CoV-2 Infection","Late Phase of HIV Life Cycle","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SARS-CoV-2 Genome Replication and Transcription","Transcription of the HIV genome","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","Replication of the SARS-CoV-2 genome","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint"
,"Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{1231930-82-7,1231930827,"Abemaciclib mesylate",LY2835219,"LY2835219 Mesylate","Abemaciclib methanesulfonate",UNII-KKT462Q807,UNIIKKT462Q807,"Abemaciclib (methanesulfonate)",KKT462Q807,"1231930-82-7 (
mesylate)","1231930827 (mesylate)","Abemaciclib (ly2835219)",bemaciclib,"LY-2835219 methanesulfonate","LY2835219 methanesulfonate",T3111,T2381,S7158,"abemaciclib mesylate",Abemaciclib}

> <pdid>
PD038907

> <targets>
{CDK4/6,CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71576678}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0  2  0  0  0
    0.2491    5.5022    0.0000 O   0  0
    1.4855    6.3515    0.0000 C   0  0  1  0  0  0
    2.6753    5.4380    0.0000 C   0  0  1  0  0  0
    4.1136    5.8637    0.0000 O   0  0
    2.1742    4.0242    0.0000 C   0  0  1  0  0  0
    3.0158    2.7826    0.0000 O   0  0
    1.5220    7.8493    0.0000 C   0  0
    0.2421    8.6315    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5551    4.4192    0.0000 N   0  0
   -4.0559    4.4171    0.0000 C   0  0
   -4.8086    5.7145    0.0000 C   0  0
   -4.8036    3.1167    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11  6  1  0
 11 12  1  1
  8 13  1  6
 13 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  2  0
 20 21  1  0
 21  4  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31344

> <plate>
HYCPK24636

> <well>
N6

> <supplier_cmpd_name>
Maribavir

> <ctcr_id>
13533

> <supplier_cmpd_id>
HY-16305

> <smiles>
Clc1cc2n([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)c(NC(C)C)nc2cc1Cl

> <pd_targets>
{UL97}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PYGM}

> <broad_moa>
{"cytomegalovirus inhibitor","protein kinase inhibitor"}

> <synonyms>
{SCHEMBL1028527,ZINC32066965,3322W93,"N-Isopropyl-1-(beta-D-ribofuranosyl)-5,6-dichloro-1H-benzimidazole-2-amine","NIsopropyl1(betaDribofuranosyl)5,6dichloro1Hbenzimidazole2amine","N Isopropyl 1 (beta
 D ribofuranosyl) 5","6 dichloro 1H benzimidazol",T2162,Maribavir}

> <pdid>
PD055966

> <targets>
{HCMV,CMV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{493367}

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    7.5987    3.7983    0.0000 Cl  0  0
    5.0987    3.7983    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  3
   -1.3786    3.8595    0.0000 C   0  0
   -1.8372    5.2877    0.0000 S   0  0
   -3.3372    5.2929    0.0000 C   0  0
   -4.2111    6.5099    0.0000 C   0  0
   -3.5939    7.8779    0.0000 C   0  0
   -4.4689    9.0963    0.0000 O   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  2  0
 16  9  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 20  4  1  0
M  CHG  2   2  -1   9   1
M  END
> <name>
CCI_2022

> <id>
31345

> <plate>
HYCPK24635

> <well>
O8

> <supplier_cmpd_name>
N3PT

> <ctcr_id>
14445

> <supplier_cmpd_id>
HY-16339

> <smiles>
Cl.[Cl-].Cc1ccc(C[n+]2csc(CCO)c2C)c(N)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"N3-pyridyl thiamine",HY-16339,N3PT,N3PT}

> <pdid>
PD052407

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.6004   -3.0073    0.0000 N   0  0
   -2.6054   -1.5073    0.0000 C   0  0
   -3.8978   -3.7617    0.0000 C   0  0
   -3.8928   -5.2617    0.0000 O   0  0
   -5.2003   -3.0161    0.0000 C   0  0
   -5.2054   -1.5161    0.0000 C   0  0
   -3.9039   -2.2615    0.0000 C   0  0
   -6.4978   -3.7705    0.0000 C   0  0
   -6.4932   -5.2705    0.0000 C   0  0
   -7.7899   -6.0244    0.0000 C   0  0
   -9.0913   -5.2784    0.0000 C   0  0
   -9.0958   -3.7784    0.0000 C   0  0
   -7.7991   -3.0244    0.0000 C   0  0
  -10.3979   -3.0320    0.0000 C   0  0
  -11.6951   -3.7851    0.0000 F   0  0
  -10.4020   -1.5320    0.0000 F   0  0
  -11.6988   -2.2853    0.0000 F   0  0
   -7.7854   -7.5252    0.0000 C   0  0
   -6.4845   -8.2721    0.0000 F   0  0
   -9.0823   -8.2788    0.0000 F   0  0
   -7.7815   -9.0252    0.0000 F   0  0
    2.6035   -5.9971    0.0000 N   0  0
    3.9026   -5.2472    0.0000 C   0  0
    5.2017   -5.9972    0.0000 C   0  0
    5.2017   -7.4972    0.0000 N   0  0
    3.9026   -8.2472    0.0000 C   0  0
    2.6036   -7.4972    0.0000 C   0  0
    6.5007   -8.2472    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
M  END
> <name>
CCI_2022

> <id>
31346

> <plate>
HYCPK24637

> <well>
P10

> <supplier_cmpd_name>
Netupitant

> <ctcr_id>
11372

> <supplier_cmpd_id>
HY-16346

> <smiles>
Cc1ccccc1c1cc(ncc1N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCN(CC1)C

> <pd_targets>
{TACR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neurokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Tachykinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{TACR1}

> <broad_moa>
{"tachykinin antagonist"}

> <synonyms>
{Netupitant,290297-26-6,290297266,UNII-7732P08TIR,UNII7732P08TIR,CHEMBL206253,CHEBI:85155,"Ro 67-3189/000","Ro 673189/000",7732P08TIR,Ro-673189000,Ro673189000,"Netupitant (USAN:INN)",CID6451149,"CID 6
451149",CID-6451149,Ro-67-3189,Ro673189,"Netupitant (USAN/INN)","Ro 67-31898/000","Ro 6731898/000",SCHEMBL445804,GTPL5742,Ne,T6905}

> <pdid>
PD009391

> <targets>
{NK1,Neurokinin Receptor}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6451149}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.8031   -2.1102    0.0000 Na  0  3
    3.3036   -3.1216    0.0000 Cl  0  5
    2.5532   -4.4204    0.0000 Ru  0  1
    1.0532   -4.4209    0.0000 Cl  0  5
    3.3032   -5.7195    0.0000 Cl  0  5
    1.8032   -5.7195    0.0000 Cl  0  5
    1.8041   -3.1230    0.0000 N   0  0
    1.9087   -1.6266    0.0000 C   0  0
    0.5186   -1.0653    0.0000 C   0  0
    0.0055    0.3443    0.0000 C   0  0
   -1.4717    0.6047    0.0000 C   0  0
   -2.4358   -0.5443    0.0000 C   0  0
   -1.9228   -1.9539    0.0000 C   0  0
   -0.4456   -2.2143    0.0000 C   0  0
    0.3486   -3.4859    0.0000 N   0  0
    1.8028   -3.1207    0.0000 N   0  0
    0.4584   -2.4848    0.0000 C   0  0
    0.6673   -1.0002    0.0000 C   0  0
   -0.2969    0.1489    0.0000 C   0  0
    0.2162    1.5584    0.0000 C   0  0
    1.6934    1.8189    0.0000 C   0  0
    2.6576    0.6698    0.0000 C   0  0
    2.1445   -0.7398    0.0000 C   0  0
    2.8486   -2.0633    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  3  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  1  0
  3 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 16  1  0
M  CHG  6   1   1   2  -1   3   3   4  -1   5  -1   6  -1
M  END
> <name>
CCI_2022

> <id>
31347

> <plate>
HYCPK24638

> <well>
C14

> <supplier_cmpd_name>
NKP-1339

> <ctcr_id>
14810

> <supplier_cmpd_id>
HY-16350

> <smiles>
[Na+].[Cl-][Ru+3]([Cl-])([Cl-])([Cl-])([N]1=Cc2ccccc2N1)[N]3=Cc4ccccc4N3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IT-139,KP-1339,HY-16350,NKP-1339,NKP-1339}

> <pdid>

> <targets>
{Apoptosis,DNA/RNA Synthesis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.7257    1.8182    0.0000 C   0  0
    4.1703    0.3856    0.0000 N   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    7.6721    2.2572    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   11.4727    1.8319    0.0000 O   0  0
   11.4727    0.3319    0.0000 C   0  0
   10.1734   -0.4177    0.0000 O   0  0
   12.7727   -0.4181    0.0000 C   0  0
   14.0727    0.3319    0.0000 C   0  0
   14.0741    1.8327    0.0000 C   0  0
   12.7755    2.5835    0.0000 O   0  0
   15.3734    2.5823    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 21 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <name>
CCI_2022

> <id>
31348

> <plate>
HYCPK24640

> <well>
M16

> <supplier_cmpd_name>
Omigapil (maleate)

> <ctcr_id>
7635

> <supplier_cmpd_id>
HY-16361A

> <smiles>
CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Omigapil maleate",200189-97-5,200189975,"CGP 3466B maleate",UNII-3Q69BFZ4OP,UNII3Q69BFZ4OP,"Omigapil (Maleate)",3Q69BFZ4OP,"200189-97-5 (maleate)","200189975 (maleate)","N-(Dibenzo(b,f)oxepin-10-ylm
ethyl)-N-methylprop-2-yn-1-amine maleate","N(Dibenzo(b,f)oxepin10ylmethyl)Nmethylprop2yn1amine maleate","CGP 3466B",CGP-3466B,CGP3466B,TCH-346,TCH346,"TCH 346 maleate",M,nan}

> <pdid>

> <targets>
{GAPDH Inhibitor,Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{9821821}

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -9.0964    5.2395    0.0000 O   0  0
   -7.7956    5.9881    0.0000 P   0  0
   -7.7926    7.4881    0.0000 O   0  0
   -6.4979    5.2359    0.0000 O   0  0
   -6.4952    6.7357    0.0000 O   0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9978    2.9845    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0031    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 18 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
  1 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
31349

> <plate>
HYCPK24638

> <well>
A6

> <supplier_cmpd_name>
Briciclib

> <ctcr_id>
11929

> <supplier_cmpd_id>
HY-16366

> <smiles>
c1(cc(c(c(c1)OC)/C=C/S(=O)(=O)Cc1ccc(c(c1)OP(=O)(O)O)OC)OC)OC

> <pd_targets>
{CCND1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1 Phase","Cyclin D associated events in G1"}

> <broad_targets>
{CCND1}

> <broad_moa>
{"cyclin D inhibitor"}

> <synonyms>
{Briciclib,865783-99-9,865783999,ON-014185,ON014185,UNII-WG93X96336,UNIIWG93X96336,"Briciclib (ON-013105)","Briciclib (ON013105)","865783-99-9 (free acid)","865783999 (free acid)",WG93X96336,"ON 01418
5","Briciclib (USAN:INN)","Briciclib (USAN/INN)","Briciclib; ON 014185","Briciclib (ON-014185)","Briciclib (ON014185)",SCHEMBL1634579,SCHEMBL1634581,C,T3207}

> <pdid>
PD056487

> <targets>
{Cyclin D1,Autophagy,Eukaryotic Initiation Factor (eIF)}

> <classes>
{Cell Cycle/Checkpoint,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11248490}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -4.9623    7.9857    0.0000 C   0  0
   -4.2165    9.2871    0.0000 C   0  0
   -2.7483    8.9800    0.0000 C   0  0
   -2.6056    7.4996    0.0000 N   0  0
   -3.9550    6.8742    0.0000 C   0  0
   -1.3050    6.7507    0.0000 C   0  0
   -1.3022    5.2499    0.0000 C   0  0
   -0.0016    4.5011    0.0000 O   0  0
    0.0012    3.0002    0.0000 C   0  0
   -1.2981    2.2506    0.0000 C   0  0
   -1.2985    0.7506    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.5989   -1.4998    0.0000 N   0  0
    3.8981   -2.2494    0.0000 C   0  0
    3.8985   -3.7494    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0
    1.3000   -3.7500    0.0000 N   0  0
    3.9000   -3.7500    0.0000 C   0  0
    3.9010   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.4990   -2.2500    0.0000 C   0  0
    6.5000   -3.7500    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33  9  1  0
 33 34  2  0
 34 12  1  0
 24 35  2  0
 35 20  1  0
M  END
> <name>
CCI_2022

> <id>
31350

> <plate>
HYCPK24645

> <well>
N22

> <supplier_cmpd_name>
Pacritinib

> <ctcr_id>
3986

> <supplier_cmpd_id>
HY-16379

> <smiles>
C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5

> <pd_targets>
{JAK3,JAK2,JAK1,FLT3,TYK2,CCNA1,CCNA2,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","CMG
C protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Janus kinase (JakA) family","Type III RTKs: PDGFR"
,CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Signal Transduction","Cytokine Signaling in Immune system",Mitotic,"Signaling by Receptor Tyrosine Kinases","Signaling by Interleukins","Mitotic G1 phase and G1/S transi
tion","Interferon Signaling","Signaling by Insulin receptor","Interleukin-2 family signaling","G1 Phase","Antiviral mechanism by IFN-stimulated genes","Insulin receptor signalling cascade","Interferon
 alpha/beta signaling","Interleukin-15 signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism","IRS-mediated signalling","Regulation of IFNA signaling","PI3K Cascade"}

> <broad_targets>
{FLT3,JAK1,JAK2,JAK3}

> <broad_moa>
{"FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{Pacritinib(SB1518),CHEMBL2181330,HMS3653B08,HMS3673G03,ZINC43153645,ZINC95938301,AK311720,DA-40351,DA40351,FT-0701734,FT0701734,T6020,S8057,Pacritinib,"Pacritinib (SB1518)"}

> <pdid>
PD036192

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{73354318}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    4.8897   -3.2954    0.0000 C   0  0
    4.0445   -4.5346    0.0000 N   0  0
    4.6946   -5.8864    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0  2  0  0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.5097   -8.2538    0.0000 N   0  0
    2.1621   -9.6054    0.0000 C   0  0
    3.6580   -9.7156    0.0000 O   0  0
    1.3186  -10.8467    0.0000 N   0  0
    1.9710  -12.1983    0.0000 C   0  0
    1.1297  -13.4402    0.0000 C   0  0
    1.7845  -14.7898    0.0000 C   0  0
    3.2806  -14.8975    0.0000 C   0  0
    4.1220  -13.6556    0.0000 C   0  0
    3.4672  -12.3061    0.0000 C   0  0
    3.9358  -16.2477    0.0000 C   0  0
    4.5906  -17.5973    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
  5 17  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  3  0
M  END
> <name>
CCI_2022

> <id>
31351

> <plate>
HYCPK24646

> <well>
C9

> <supplier_cmpd_name>
Glasdegib

> <ctcr_id>
15893

> <supplier_cmpd_id>
HY-16391

> <smiles>
CN1CC[C@H](C[C@@H]1c2nc3ccccc3[nH]2)NC(=O)Nc4ccc(cc4)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-04449913,HY-16391,Glasdegib,Glasdegib}

> <pdid>
PD012458

> <targets>
{Smo}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 Br  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
31352

> <plate>
HYCPK24638

> <well>
L3

> <supplier_cmpd_name>
Pipobroman

> <ctcr_id>
668

> <supplier_cmpd_id>
HY-16398

> <smiles>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <pd_targets>
{HSD17B10,KDM4E,LMNA,HPGD,ALDH1A1,KMT2A,MEN1,TDP1,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,Eraser,Protease,Reader,Hydrolase,"Cytochrome P450","Lysine demethylase","Cysteine protease",Bromodomain,"Cytochrome P450 family 3"
,"Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","DNA Repair","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","Biological oxidations","DNA Double-Strand Break Repair","Branched-chain amino acid cat
abolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Mitotic Metaphase and Anaphase","Biosynthe
sis of DHA-derived SPMs","Ethanol oxidation","Mitotic Anaphase","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{pipobroman,54-91-1,54911,Vercyte,Amedel,"1,1'-(Piperazine-1,4-diyl)bis(3-bromopropan-1-one)","1,1'(Piperazine1,4diyl)bis(3bromopropan1one)",Pipobromanum,"1,4-Bis(3-bromopropionyl)piperazine","1,4Bis(
3bromopropionyl)piperazine",A-8103,A8103,"Piperazine, 1,4-bis(3-bromo-1-oxopropyl)-","Piperazine, 1,4bis(3bromo1oxopropyl)","N,N-Bis-(3-bromopropionyl)-piperazine","N,NBis(3bromopropionyl)piperazine",
NSC-25154,NSC25154,"A 18",T4570,25154,1503393,"NSC 25154",Pipobroman,PIPOBROMAN}

> <pdid>
PD000989

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{4842}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2999   -3.3035    0.0000 O   0  5
    1.3000   -1.8035    0.0000 N   0  3
    2.5993   -1.0540    0.0000 O   0  0
    0.0000   -1.0607    0.0000 C   0  0
    1.0607    0.0000    0.0000 C   0  0
    0.0000    1.0607    0.0000 N   0  0
   -1.0607    0.0000    0.0000 C   0  0
   -0.0032    2.5554    0.0000 C   0  0
    1.2945    3.3077    0.0000 O   0  0
   -1.3040    3.3039    0.0000 C   0  0
   -1.3072    4.8039    0.0000 Br  0  0
   -1.3001   -1.8040    0.0000 N   0  3
   -1.3012   -3.3040    0.0000 O   0  0
   -2.5989   -1.0535    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
M  CHG  4   1  -1   2   1  12   1  14  -1
M  END
> <name>
CCI_2022

> <id>
31353

> <plate>
HYCPK24645

> <well>
E13

> <supplier_cmpd_name>
RRx-001

> <ctcr_id>
15787

> <supplier_cmpd_id>
HY-16438

> <smiles>
[O-][N+](=O)C1(CN(C1)C(=O)CBr)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16438,RRx-001,RRx-001}

> <pdid>
PD058709

> <targets>
{Apoptosis,Parasite}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
   12.9651  -19.5339    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0  2  0  0  0
   -1.6195    3.9767    0.0000 C   0  0
   -0.4987    4.9736    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  3
 25 19  1  0
 26 23  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 28 31  1  0
 31 32  1  1
 31 33  1  0
 33 26  1  0
 33 34  1  6
 34 35  3  0
M  END
> <name>
CCI_2022

> <id>
31354

> <plate>
HYCPK24638

> <well>
E22

> <supplier_cmpd_name>
Sapacitabine

> <ctcr_id>
14827

> <supplier_cmpd_id>
HY-16445

> <smiles>
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CS682,CYC682,HY-16445,Sapacitabine,Sapacitabine}

> <pdid>
PD066152

> <targets>
{Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 F   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 S   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -9.0946   -3.5573    0.0000 N   0  0
   -9.5534   -2.1292    0.0000 C   0  0
  -10.9759   -1.6586    0.0000 N   0  0
  -11.2810   -0.1891    0.0000 C   0  0
  -10.1612    0.8090    0.0000 O   0  0
  -12.7058    0.2823    0.0000 N   0  0
  -13.0110    1.7518    0.0000 C   0  0
  -14.4358    2.2232    0.0000 C   0  0
  -14.7409    3.6927    0.0000 N   0  0
  -16.1644    4.1659    0.0000 C   0  0
  -16.4663    5.6352    0.0000 C   0  0
  -15.3448    6.6314    0.0000 O   0  0
  -13.9214    6.1582    0.0000 C   0  0
  -13.6195    4.6889    0.0000 C   0  0
   -8.3370   -1.2515    0.0000 S   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 21 34  1  0
 34 35  1  0
 35 19  1  0
 35 36  2  0
 36 16  1  0
 14 37  1  0
 37 11  1  0
 37 38  1  0
 38  8  2  0
M  END
> <name>
CCI_2022

> <id>
31355

> <plate>
HYCPK24639

> <well>
G6

> <supplier_cmpd_name>
SAR125844

> <ctcr_id>
15010

> <supplier_cmpd_id>
HY-16446

> <smiles>
Fc1ccc(cc1)c2ccc3nnc(Sc4ccc5nc(NC(=O)NCCN6CCOCC6)sc5c4)n3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16446,SAR125844,SAR125844}

> <pdid>
PD101312

> <targets>
{Apoptosis,c-Met/HGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -2.5796    7.5040    0.0000 Cl  0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 N   0  0
   -5.1835    6.0133    0.0000 C   0  0
   -6.4864    5.2699    0.0000 C   0  0
   -7.7816    6.0265    0.0000 C   0  0
   -7.7740    7.5265    0.0000 C   0  0
   -6.4712    8.2699    0.0000 C   0  0
   -6.4606    9.7707    0.0000 N   0  0
   -5.1560   10.5127    0.0000 C   0  0
   -5.1454   12.0135    0.0000 C   0  0
   -3.8425   12.7570    0.0000 C   0  0
   -3.8350   14.2570    0.0000 C   0  0
   -5.1302   15.0135    0.0000 C   0  0
   -6.4330   14.2701    0.0000 C   0  0
   -7.7282   15.0267    0.0000 F   0  0
   -6.4406   12.7701    0.0000 C   0  0
   -5.1760    7.5134    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
 20 30  2  0
 30 16  1  0
M  END
> <name>
CCI_2022

> <id>
31356

> <plate>
HYCPK24638

> <well>
G16

> <supplier_cmpd_name>
CDK9-IN-2

> <ctcr_id>
14843

> <supplier_cmpd_id>
HY-16462

> <smiles>
N[C@@H]1CC[C@H](CC1)Nc2cc(c(Cl)cn2)c3cccc(NCc4cccc(F)c4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16462,CDK9-IN-2,CDK9-IN-2}

> <pdid>
PD086750

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    5.6608    1.8315    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.1651   -1.2500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5970   -1.9949    0.0000 F   0  0
   -0.0128   -6.0039    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7986    2.9880    0.0000 C   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.9493    1.2353    0.0000 C   0  0
    7.4450    1.1225    0.0000 C   0  0
    8.0952   -0.2293    0.0000 C   0  0
    7.2495   -1.4682    0.0000 C   0  0
    5.7538   -1.3554    0.0000 C   0  0
    9.5915   -0.3453    0.0000 N   0  0
   10.2401   -1.6988    0.0000 C   0  0
    9.3923   -2.9362    0.0000 O   0  0
   11.7364   -1.8148    0.0000 N   0  0
   12.3850   -3.1682    0.0000 O   0  0
   13.8805   -3.2842    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 18 24  1  0
 12 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <name>
CCI_2022

> <id>
31357

> <plate>
HYCPK24640

> <well>
C17

> <supplier_cmpd_name>
Relugolix

> <ctcr_id>
13573

> <supplier_cmpd_id>
HY-16474

> <smiles>
CN(C)Cc1c(sc2c1c(=O)n(c(=O)n2Cc1c(cccc1F)F)c1nnc(cc1)OC)c1ccc(cc1)NC(=O)NOC

> <pd_targets>
{GNRHR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","GnRH receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Gonadotrophin-releasing hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hormone ligand-binding receptors"}

> <broad_targets>
{}

> <broad_moa>
{"gonadotropin releasing factor hormone receptor antagonist"}

> <synonyms>
{Relugolix,737789-87-6,737789876,TAK-385,TAK385,"TAK 385",UNII-P76B05O5V6,UNIIP76B05O5V6,CHEMBL1800159,P76B05O5V6,"Relugolix (USAN:INN)",Orgovyx,TAK-385/TAK385,TAK385/TAK385,"Relugolix (JAN/INN)",Relu
golix(TAK-385),Relugolix(TAK385),SCHEMBL778416,GTPL5586,C29H27F2N7O5S,DTXSID40224167,AMY27916,BCP21587,T3630}

> <pdid>
PD051359

> <targets>
{GNRHR,GnRH Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{10348973}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.2997    3.7504    0.0000 C   0  0
    1.2974    5.2505    0.0000 C   0  0
    2.5952    6.0025    0.0000 C   0  0
    3.8954    5.2546    0.0000 C   0  0
    5.1933    6.0067    0.0000 F   0  0
    3.8978    3.7546    0.0000 C   0  0
    2.6000    3.0025    0.0000 C   0  0
    2.6024    1.5025    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 10  2  0
 19 20  1  0
 20 21  2  0
 21  8  1  0
 21 22  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
31358

> <plate>
HYCPK24636

> <well>
F19

> <supplier_cmpd_name>
Temafloxacin

> <ctcr_id>
14516

> <supplier_cmpd_id>
HY-16487

> <smiles>
CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TMFX,"TA-167 (free acid)","A-62254 (free acid)",HY-16487,Temafloxacin,Temafloxacin}

> <pdid>
PD009102

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 52 60  0  0  0  0            999 V2000
   -3.6741   -7.9752    0.0000 O   0  0
   -4.1261   -6.5449    0.0000 C   0  0
   -5.5908   -6.2212    0.0000 C   0  0
   -6.0428   -4.7909    0.0000 C   0  0
   -5.0302   -3.6843    0.0000 C   0  0
   -3.5655   -4.0079    0.0000 C   0  0
   -3.1135   -5.4383    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    1.3219   -2.9979    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  0
    2.6438   -2.3134    0.0000 C   0  0
    3.8229   -3.2418    0.0000 C   0  0
    5.1808   -2.5927    0.0000 C   0  0
    6.4187   -3.4399    0.0000 C   0  0
    6.3039   -4.9355    0.0000 C   0  0
    4.9513   -5.5839    0.0000 C   0  0
    4.8365   -7.0795    0.0000 O   0  0
    3.7134   -4.7367    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    4.3434    0.0000    0.0000 C   0  0
    4.1310    1.2983    0.0000 C   0  0
    2.6202    1.5580    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.3134    2.6202    0.0000 C   0  0
    3.3887    3.6671    0.0000 C   0  0
    2.9971    5.1165    0.0000 C   0  0
    4.0551    6.1797    0.0000 C   0  0
    5.5050    5.7951    0.0000 C   0  0
    5.8968    4.3472    0.0000 C   0  0
    7.3466    3.9625    0.0000 O   0  0
    4.8387    3.2839    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
   -0.7554    4.4143    0.0000 C   0  0
   -1.2275    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -4.5559   -1.0150    0.0000 C   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -3.8403    3.5695    0.0000 C   0  0
   -5.2854    3.1686    0.0000 C   0  0
   -6.3554    4.2198    0.0000 C   0  0
   -5.9799    5.6721    0.0000 C   0  0
   -4.5345    6.0731    0.0000 C   0  0
   -4.1591    7.5253    0.0000 O   0  0
   -3.4645    5.0218    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 28  1  0
 27 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 35  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44  8  2  0
 44 45  1  0
 45 41  1  0
 40 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 46  1  0
M  END
> <name>
CCI_2022

> <id>
31359

> <plate>
HYCPK24634

> <well>
J9

> <supplier_cmpd_name>
Temoporfin

> <ctcr_id>
14175

> <supplier_cmpd_id>
HY-16488

> <smiles>
Oc1cccc(c1)c2c3CCc(n3)c(c4cccc(O)c4)c5ccc([nH]5)c(c6cccc(O)c6)c7ccc(n7)c(c8C=Cc2[nH]8)c9cccc(O)c9

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{m-THPC,KW2345,HY-16488,Temoporfin,Temoporfin}

> <pdid>
PD014567

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 S   0  0
   11.6992    0.7496    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6988   -0.7502    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
M  END
> <name>
CCI_2022

> <id>
31360

> <plate>
HYCPK24638

> <well>
A16

> <supplier_cmpd_name>
Treosulfan

> <ctcr_id>
14795

> <supplier_cmpd_id>
HY-16503

> <smiles>
CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 39069",Treosulphan,HY-16503,Treosulfan,Treosulfan}

> <pdid>
PD014324

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4907   -3.7566    0.0000 O   0  0
   -3.8928   -3.7517    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 22  6  1  0
 22 23  2  0
 21 24  2  0
 24  9  1  0
 24 13  1  0
M  END
> <name>
CCI_2022

> <id>
31361

> <plate>
HYCPK24637

> <well>
D21

> <supplier_cmpd_name>
UNBS5162

> <ctcr_id>
11437

> <supplier_cmpd_id>
HY-16509

> <smiles>
CN(C)CCn1c(=O)c2cccc3cc(NC(=O)N)cc(c1=O)c23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{NBS516,UNBS-5162,UNBS5162,956590-23-1,956590231,"UNBS 5162",UNII-JY9JF7D78N,UNIIJY9JF7D78N,JY9JF7D78N,"(2-(2-(dimethylamino)ethyl)-1,3-dioxobenzo(de)isoquinolin-5-yl)urea","(2(2(dimethylamino)ethyl)1
,3dioxobenzo(de)isoquinolin5yl)urea",SCHEMBL4188839,SCHEMBL4188846,CHEMBL4303530,AOB6480,EX-A460,EXA460,BCP23948,"UNBS5162;UNBS 5162",MFCD22380608,s8,T2477}

> <pdid>
PD012457

> <targets>
{CXCL,Autophagy,CXCR}

> <classes>
{Autophagy,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{16048966}

$$$$
CCI_2022
  SciTegic11012413012D

 44 46  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -5.2012    1.4917    0.0000 C   0  0
   -5.2069    2.9926    0.0000 C   0  0
   -6.5072    3.7404    0.0000 C   0  0
   -6.5099    5.2404    0.0000 C   0  0
   -5.2121    5.9927    0.0000 C   0  0
   -3.9118    5.2449    0.0000 C   0  0
   -3.9091    3.7450    0.0000 C   0  0
   -2.6118    5.9950    0.0000 C   0  0
   -2.6118    7.4950    0.0000 N   0  0
   -1.3118    5.2450    0.0000 N   0  0
   -0.0125    5.9947    0.0000 O   0  0
   -3.8933   -0.7554    0.0000 N   0  0
   -5.1897   -1.5115    0.0000 S   0  0
   -6.4919   -0.7669    0.0000 O   0  0
   -5.1962   -0.0115    0.0000 O   0  0
   -5.1840   -3.0123    0.0000 C   0  0
   -3.8821   -3.7574    0.0000 C   0  0
   -3.8764   -5.2574    0.0000 C   0  0
   -5.1726   -6.0123    0.0000 C   0  0
   -6.4745   -5.2673    0.0000 C   0  0
   -6.4802   -3.7673    0.0000 C   0  0
   -7.7843   -3.0245    0.0000 C   0  0
   -9.0794   -3.7813    0.0000 C   0  0
   -7.7927   -1.5245    0.0000 C   0  0
   -5.1700   -7.5132    0.0000 C   0  0
   -6.4673   -8.2662    0.0000 C   0  0
   -3.8694   -8.2605    0.0000 C   0  0
   -2.5837   -3.0047    0.0000 C   0  0
   -1.2829   -3.7516    0.0000 C   0  0
   -2.5868   -1.5047    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
 39 41  1  0
 31 42  1  0
 42 43  1  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
31362

> <plate>
HYCPK24634

> <well>
J11

> <supplier_cmpd_name>
Upamostat

> <ctcr_id>
14167

> <supplier_cmpd_id>
HY-16511

> <smiles>
CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)NO)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WX-671,HY-16511,Upamostat,Upamostat}

> <pdid>

> <targets>
{PAI-1,Ser/Thr Protease}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 N   0  0
   -7.7996   -1.4883    0.0000 C   0  0
   -6.4964    0.7590    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 Cl  0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2917   -8.2508    0.0000 C   0  0
   -1.2926   -9.7508    0.0000 F   0  0
   -2.5905   -7.5004    0.0000 F   0  0
   -2.5911   -9.0002    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  2  0
 15  4  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
31363

> <plate>
HYCPK24642

> <well>
I15

> <supplier_cmpd_name>
YF-2

> <ctcr_id>
15427

> <supplier_cmpd_id>
HY-16531

> <smiles>
CCOc1cccc(OCCN(C)C)c1C(=O)Nc2ccc(Cl)c(c2)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16531,YF-2,YF-2}

> <pdid>
PD101304

> <targets>
{Histone Acetyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8756    9.7579    0.0000 O   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -1.2828    8.2489    0.0000 O   0  0
   -2.5896    6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
M  END
> <name>
CCI_2022

> <id>
31364

> <plate>
HYCPK24645

> <well>
K14

> <supplier_cmpd_name>
Butein

> <ctcr_id>
7365

> <supplier_cmpd_id>
HY-16558

> <smiles>
Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2

> <pd_targets>
{FABI,EGFR,SRC,ACE,HSD17B2,XDH,POL,AKR1B1,CDK2,BACE1,ALOX5,PTGS1,PTGS2,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,Protease,Oxidoreductase,Hydrolase,"Protein Kinase","Metallo protease","Aspartic protease","TK protein kinase group","Metallo protease MAE clan","CMGC protein k
inase group","Aspartic protease AA clan","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Metallo protease M2 family","CMGC protein kinase CDK family","Aspartic protease A1A
 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Receptor kinases","MA: Metallo (M) Peptidases","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","AA: Aspartic (A) Peptidases",Lipoxygenases,"TK: Tyrosine kinase","M2: Angiotensin-converting  (ACE and ACE2)","Cyclin-dependent kinase (CDK) family","A1: Pepsin",
"Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Peptide hormone metabolism","Metabolism of li
pids","Metabolism of nucleotides","RNA Polymerase II Transcription","Amyloid fiber formation","GPCR downstream signalling","Signaling by NTRKs","Metabolism of Angiotensinogen to Angiotensins","Metabol
ism of steroids","Nucleobase catabolism","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Metabo
lism of steroid hormones","Purine catabolism","Transcriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","Estrogen 
biosynthesis","Pregnenolone biosynthesis","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Expression and Degradati
on","Biosynthesis of DPAn-3-derived 13-series resolvins","p38MAPK events","Regulation of TP53 Degradation"}

> <broad_targets>
{ACE}

> <broad_moa>
{"EGFR inhibitor","SRC inhibitor"}

> <synonyms>
{butein,487-52-5,487525,"2',3,4,4'-Tetrahydroxychalcone","2',3,4,4'Tetrahydroxychalcone","2',4',3,4-Tetrahydroxychalcone","2',4',3,4Tetrahydroxychalcone","3,4,2',4'-Tetrahydroxychalcone","3,4,2',4'Tet
rahydroxychalcone",UNII-4WVS5M0LGF,UNII4WVS5M0LGF,"(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one","(E)1(2,4dihydroxyphenyl)3(3,4dihydroxyphenyl)prop2en1one",4WVS5M0LGF,CHEBI:3237,
CHEMBL128000,(2E)-1-(2,(2E)1(2,4-d,4d,T6427,S8036,Butein}

> <pdid>
PD010472

> <targets>
{EGFR}

> <classes>
{}

> <pubchem_cids>
{5281222}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    8.9458   -3.3343    0.0000 Cl  0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.2506    0.5865    0.0000 C   0  0
    3.1284    1.5817    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -3.8971   -5.2550    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  6
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 16  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31365

> <plate>
HYCPK24638

> <well>
G20

> <supplier_cmpd_name>
Riviciclib hydrochloride

> <ctcr_id>
7373

> <supplier_cmpd_id>
HY-16559

> <smiles>
Cl.CN1CCC([C@@H]1CO)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl

> <pd_targets>
{CDK4,CDK9,CCNH,CDK7,MNAT1,CCNB1,CDK1,CCNT1,CCND1,CCNE1,CDK2,CCNA2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDC2 subfami
ly"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK4 subfamily","CDK9 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","Mitotic G1 phase and G1/S transition","HIV Infection","Regulation of mitotic cell cycle","G1 Phase","HIV Life Cycle","APC/C-mediated degradation of 
cell cycle proteins","Cyclin D associated events in G1","Late Phase of HIV Life Cycle","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome",
"APC/C:Cdc20 mediated degradation of mitotic proteins","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Tat-med
iated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK1,CDK4,CDK9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{2760,920113-03-7,920113037,P276-00,P27600,"Riviciclib HCl","Riviciclib hydrochloride",UNII-DRP53ZDY6H,UNIIDRP53ZDY6H,DRP53ZDY6H,P276,"920113-03-7 (HCl)","920113037 (HCl)",P-276-00,C21H20ClNO5.ClH,SCH
EMBL663220,CHEMBL3991935,AOB87196,EX-A2121,EXA2121,"P276-00; Riviciclib hydrochloride","P27600; Riviciclib hydrochloride",2625AH,s8058,CCG-269105,CCG269105,S8058}

> <pdid>
PD038903

> <targets>
{CDK,Apoptosis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{23643975}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 15  1  0
 13 25  1  0
 25  9  1  0
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
31366

> <plate>
HYCPK24643

> <well>
C3

> <supplier_cmpd_name>
Camptothecin

> <ctcr_id>
3289

> <supplier_cmpd_id>
HY-16560

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O

> <pd_targets>
{TOP1,ALDH1A1,ALOX15,HPGD,GLA,TP53,RXFP1,LMNA,HSD17B10,KDM4E,BLM,IMPA1,RORC,HIF1A,GMNN,TOP3A,NFKB1,HBB,CYP2C19,LEF,CYP1A2,TOP1B,TSHR,THPO,CYP3A4,HNRNPA1,PMP22,GAA,HTT,CHEK1,MTOR,ABCC4,SSTR1,SSTR2,SSTR
3,SSTR4,SSTR5,HTR2B}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator","Unclassified protein","Other cytosolic protein","Secreted protein",Transporter,Isomerase,Oxidoreducta
se,Hydrolase,"Family A G protein-coupled receptor",Eraser,"Nuclear receptor","Cytochrome P450",Protease,Kinase,"Primary active transporter","Peptide receptor (family A GPCR)","Lysine demethylase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Cysteine protease","Protein Kinase","ATP-binding cassette","Smal
l molecule receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Metallo pro
tease MAE clan","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 family 3A","Cysteine protease CA clan","CAMK protein kinase group","Atypical protein kinase group","ABCC subfamily"
,"Short peptide receptor (family A GPCR)","Monoamine receptor","Relaxin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Metallo protease M34 family","Cytochro
me P450 1A1","Cytochrome P450 3A4","Cysteine protease C1A family","CAMK protein kinase CAMK1 family","Atypical protein kinase PIKK family","Somatostatin receptor","Serotonin receptor","CAMK protein ki
nase CHK1 subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"DNA topoisomerases","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Inositol phosphate turnover","Nuclear hormone receptors","Cytoch
rome P450","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family",Lipoxygenases,"Prostaglandin synthases","Relaxin family peptide receptors","1.14.11.- Histone demethy
lases","Inositol monophosphatase","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","CYP3 family","CAMK: Calcium/calmodulin-dep
endent protein kinases",Atypical,"ABCC subfamily","5-Hydroxytryptamine receptors","CAMK-like (CAMKL) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","CHK1 subfamily","FRAP subf
amily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli","Immune System",Hemostasis,"Signal Transduction","Deve
lopmental Biology","Post-translational protein modification","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Infectious disease",Mitotic,"Metabolism of amino acids and derivat
ives","DNA Double-Strand Break Repair","Inositol phosphate metabolism","RNA Polymerase II Transcription","Cellular responses to stress","Cytokine Signaling in Immune system","Innate Immune System","Pl
atelet activation","signaling and aggregation","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of metabolism","Signaling by GPCR",SUMOylation,"Phase I - Functionalizati
on of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Leishmania infection","M Phase","Branched-chain amino acid catabol
ism","Homology Directed Repair","Synthesis of IP2",IP,"and Ins in the cytosol","Generic Transcription Pathway","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Signaling by Inter
leukins","Neutrophil degranulation","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Signaling by FGFR","EGR2 and SOX10-mediated initiation of Schwann cell myelination
","Diseases of carbohydrate metabolism","Response to elevated platelet cytosolic Ca2+","GPCR ligand binding","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of DPA-derive
d SPMs","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","HDR thr
ough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition"
,"Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Signaling by FGFR2","Glycogen storage diseases","Transcriptional Regulation by
 MECP2","Transcriptional Regulation by TP53","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","SUMOylation of DNA replication proteins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","p53-Dependent G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Reg
ulates Immune Response and Cell Migration","Activation of the pre-replicative complex","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","FGFR2 alternative splicing","Glycogen storage d
isease type II (GAA)","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Amine ligand-binding receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilizat
ion of p53","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Serotonin receptors","Autodegradat
ion of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{camptothecin,Camptothecine,(S)-(+)-Camptothecin,(S)(+)Camptothecin,7689-03-4,7689034,Campathecin,(+)-Camptothecine,(+)Camptothecine,d-Camptothecin,dCamptothecin,(+)-Camptothecin,(+)Camptothecin,20(S)
-Camptothecine,20(S)Camptothecine,"21,22-Secocamptothecin-21-oic acid lactone","21,22Secocamptothecin21oic acid lactone",NSC94600,"Camptothecine (8CI)","Camptothecine (S,+)",CHEMB,T1123,1502232,Prestw
-200,"NSC 94600
NSC 94600",CAMPTOTHECIN,"NSC 100880"}

> <pdid>
PD001348

> <targets>
{ADC Cytotoxin,Antibiotic,Apoptosis,Fungal,Influenza Virus,MicroRNA,Topoisomerase}

> <classes>
{antineoplastic,Antibody-drug Conjugate/ADC Related,Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24360}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
M  END
> <name>
CCI_2022

> <id>
31367

> <plate>
HYCPK24643

> <well>
E20

> <supplier_cmpd_name>
Resveratrol

> <ctcr_id>
2636

> <supplier_cmpd_id>
HY-16561

> <smiles>
Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2

> <pd_targets>
{MAOB,APP,CYP1B1,RELA,DPP4,CYP19A1,CA2,CA4,KDM4E,STK33,TYR,POLB,MAL12,MAPT,RORC,ALDH1A1,HPGD,TP53,HTT,GFER,MAOA,NQO2,PTGS2,PTGS1,CA6,CA12,CA7,CA15,SIRT1,TTR,CA3,CA14,LMNA,RAB9A,SMN1,HIF1A,BLM,CYP3A4,H
SD17B10,KMT2A,MEN1,AKR1B1,ADRA1D,VACV_BRZ_SERRO2_026,PPO2,CA5B,CA13,AMPC,GAA,PRKCZ,NPC1,PAK1,PPARG,AHR,CA9,CA5A,CA1,PMP22,KDM1A,PYK,NFKB1,NFKB2,CYP1A1,PIK3CB,TRPA1,MTOR,PIK3CA,NOS2,SLC6A2,CYP2C19,ABCB
1,ODC1,CYP1A2,CYP2C9,ABL1,BCR,MYC,ESR1,TERT,NFE2L2,ALOX5,CBR1,AKT1,YARS1,CYP2D6,LEF,THPO,ALOX15,PKM,USP2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Secreted protein","Other nuclear protein",Transporter,"Ion channel",Oxidored
uctase,"Cytochrome P450",Protease,Lyase,Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Electrochemical transporter","P
rimary active transporter",Ligase,"Cytochrome P450 family 1","Serine protease","Cytochrome P450 family 19","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Histone deacety
lase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","SLC superfamily of solute carrie
rs","Cytochrome P450 family 2","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 1B","Serine protease SC clan","Cytochrome P450 family 19A","Jumonji domain-containi
ng","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","HDAC class III","Tudor domain","Cytochrome P450 family 3A","Monoamine receptor","AGC protein kinase group","STE protein 
kinase group","Nuclear hormone receptor subfamily 1 group C","Lysine-specific demethylase","Cytochrome P450 family 1A","Atypical protein kinase group","SLC06 neurotransmitter transporter family","Cyto
chrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 1B1","Serine protease S9B subfamily","Cytochrome P450 19A1","CAMK protein kinase unique family",
"Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenergic receptor","AGC protein kinase PKC family","STE protein kinase STE20 family","Nuclear hormone receptor subfamil
y 1 group C member 3","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Atypical protein kinase BCR family","Nuclear hormone receptor subfamily 
3 group A member 1","AGC protein kinase AKT family","AGC protein kinase PKC iota subfamily","STE protein kinase PAKA subfamily","Atypical protein kinase FRAP subfamily","Metallo protease","Cysteine pr
otease","Cytochrome P450 family 2D","Metallo protease MAE clan","Cysteine protease CA clan","Cytochrome P450 2D6","Metallo protease M34 family","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Catecholamine turnover","Cytochrome P450","Peptidases and proteinases","Carbonic anhydrases","Chromatin modifying enzymes","Kina
ses (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Eicosanoid turnover",Transthyretin,"G protein-coupled receptors","3.2.1.- Glycosidases","SLC superfamily of solute carriers","A
ryl hydrocarbon receptor","Voltage-gated ion channels","L-Arginine turnover","ATP-binding cassette transporter family","Carboxylases and decarboxylases","Transcription factors","CYP1 family","SC: Seri
ne (S) Peptidases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","Prostaglandin
 synthases",Cyclooxygenase,"3.5.1.- Histone deacetylases (HDACs)","CYP3 family",Adrenoceptors,"AGC: Containing PKA",PKG,"PKC families","SLC65 NPC-type cholesterol transporters","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","1C. Peroxisome proliferator-activated receptors","Lipid modifying kinases","Transient Receptor Potential channels",Atypical,"Nitric oxide synthases","SLC
6 neurotransmitter transporter family","CYP2 family: drug metabolising subset","ABCB subfamily",Decarboxylases,"Steroid hormone receptors","Basic leucine zipper domain TFs",Lipoxygenases,"S9: Prolyl o
ligopeptidase","CAMK-unique family","Protein kinase C (PKC) family","STE20 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Monoamine transporter subfamily","3A. Estrogen receptors","Akt (Protein kinase B","PKB) family","Iota subfamily","PAKA subfamily","FRAP subfamily","2.7.1.40 Pyruvate kinases","CA: Cysteine (C) Pep
tidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of proteins","Transport of small molecules","DNA Repair","Neuronal System","Gene expression (Transcription)","Cell Cycle","Protein localization","Signal Transdu
ction","Metabolism of RNA","Cellular responses to external stimuli",Disease,"Developmental Biology","Biological oxidations","Innate Immune System","Peptide hormone metabolism","O2/CO2 exchange in eryt
hrocytes","Metabolism of amino acids and derivatives","Base Excision Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids","Cell Cycle Checkpoints","
Mitochondrial protein import","Reversible hydration of carbon dioxide","Signaling by GPCR",Mitotic,"Signaling by Rho GTPases","Metabolism of non-coding RNA","Cellular responses to stress","DNA Double-
Strand Break Repair","Diseases of metabolism","Signaling by Nuclear Receptors","Plasma lipoprotein assembly",remodeling,"and clearance","Nervous system development","Cytokine Signaling in Immune syste
m","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Ion channel transport","Diseases of signal transduction by growth factor receptors and second messengers","I
nfectious disease","Disorders of transmembrane transporters","Abacavir transport and metabolism","Chromosome Maintenance",Translation,"Phase I - Functionalization of compounds","Toll-like Receptor Cas
cades","Incretin synthesis",secretion,"and inactivation","Erythrocytes take up carbon dioxide and release oxygen","Melanin biosynthesis","Resolution of Abasic Sites (AP sites)","Neurotransmitter recep
tors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Fatty acid metabolism","GPCR downs
tream signalling","M Phase","Rho GTPase cycle","snRNP Assembly","Cellular response to hypoxia","Homology Directed Repair","Branched-chain amino acid catabolism","Metabolism of steroids","GPCR ligand b
inding","Diseases of carbohydrate metabolism","ESR-mediated signaling","Plasma lipoprotein clearance","Axon guidance","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell my
elination","PIP3 activates AKT signaling","Signaling by Insulin receptor","Stimuli-sensing channels","Signaling by FGFR in disease","Infection with Mycobacterium tuberculosis","SLC transporter disorde
rs","Abacavir transmembrane transport","Metabolism of polyamines","Mitotic G1 phase and G1/S transition","Telomere Maintenance","tRNA Aminoacylation","Amine Oxidase reactions","Toll Like Receptor 5 (T
LR5) Cascade","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Tran
scriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","FOXO-mediated transcription","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","RHOBTB
 GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones"
,"Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Extra-nuclear estrogen signaling","LDL clearance","EPH-Ephrin signaling","Regulation of gene expression by Hypoxia-inducible Factor
","Interleukin-12 family signaling","PTEN Regulation","Insulin receptor signalling cascade","TRP channels","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Response of Mtb to phag
ocytosis","Defective SLC6A2 causes orthostatic intolerance (OI)","Regulation of ornithine decarboxylase (ODC)","G0 and Early G1","Transcriptional regulation by RUNX1","Extension of Telomeres","Cytosol
ic tRNA aminoacylation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 cascade initiated on plasma membrane","Endogenous sterols","PCNA-Dependent Long Patch Base Exc
ision Repair","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of MEC
P2 expression and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regulation of FOXO transcriptional activity by acetylation","Visual phototransductio
n","Mitotic Anaphase","RHOBTB3 ATPase cycle","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Pregnenolone biosynthesis","Amine ligand-binding receptors","Glycogen storage dise
ase type II (GAA)","Estrogen-stimulated signaling through PRKCZ","EPHB-mediated forward signaling","MECP2 regulates transcription factors","Interleukin-12 signaling","Regulation of PTEN gene transcrip
tion",Xenobiotics,"IRS-mediated signalling","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Suppression of phagosomal maturation","Transcription of E2F targets under negative control
 by DREAM complex","RUNX1 regulates estrogen receptor mediated transcription","Telomere Extension By Telomerase","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of 
AMPK downstream of NMDARs","Stabilization of p53","The canonical retinoid cycle in rods (twilight vision)","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Biosynthesis
 of maresin-like SPMs",Adrenoceptors,"Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by c
ytosolic FGFR1 fusion mutants","Inhibition of nitric oxide production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived 13-series r
esolvins","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degr
adation",Hemostasis,"Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Glucose metabolism
","Uptake and function of anthrax toxins",Glycolysis,"Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CSNK2A1,NQO2,PTGS1,PTGS2}

> <broad_moa>
{"cytochrome P450 inhibitor","SIRT activator"}

> <synonyms>
{resveratrol,501-36-0,501360,trans-resveratrol,transresveratrol,"3,4',5-Trihydroxystilbene","3,4',5Trihydroxystilbene","(E)-5-(4-Hydroxystyryl)benzene-1,3-diol","(E)5(4Hydroxystyryl)benzene1,3diol","3
,5,4'-Trihydroxystilbene","3,5,4'Trihydroxystilbene",(E)-resveratrol,(E)resveratrol,"3,4',5-Stilbenetriol","3,4',5Stilbenetriol","5-((E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol","5((E)2(4hydroxyph
enyl)ethenyl)benzene1,3diol",Resvida,3,4',T1558,SAM001246888,1502223,Resveratrol,CPD000058206,RESVERATROL}

> <pdid>
PD001353

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial,Fungal,IKK,Keap1-Nrf2,Mitophagy,Sirtuin}

> <classes>
{antifungal,antibacterial,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,NF-ºB}

> <pubchem_cids>
{445154}

$$$$
CCI_2022
  SciTegic11012413012D

 43 49  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0081  -12.0011    0.0000 N   0  0
    1.3060  -12.7532    0.0000 C   0  0
    1.3036  -14.2532    0.0000 C   0  0
    0.0034  -15.0012    0.0000 C   0  0
   -1.2944  -14.2491    0.0000 C   0  0
   -1.2921  -12.7491    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 18 34  1  0
 34 35  2  0
 35  3  1  0
 35 15  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43  9  1  0
M  END
> <name>
CCI_2022

> <id>
31368

> <plate>
HYCPK24638

> <well>
G8

> <supplier_cmpd_name>
Irinotecan

> <ctcr_id>
5530

> <supplier_cmpd_id>
HY-16562

> <smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)C(O)(CC)C(=O)OC4

> <pd_targets>
{RMLC,NCOA1,NCOA3,HPGD,ALDH1A1,GLA,LMNA,KDM4E,HSD17B10,GAA,ACHE,MMP1,CYP3A4,PAX8,ADRA2C,SLC47A1,SLC22A3,SLC47A2,SLC22A1,CHRM4,SLC22A2,TOP1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Isomerase,Writer,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450","Family A G pr
otein-coupled receptor","Electrochemical transporter","Histone acetyltransferase","Lysine demethylase","Cysteine protease","Metallo protease","Cytochrome P450 family 3","Small molecule receptor (famil
y A GPCR)","SLC superfamily of solute carriers","SRC family","Jumonji domain-containing","Cysteine protease CA clan","Metallo protease MAM clan","Cytochrome P450 family 3A","Monoamine receptor","SLC47
 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Metallo protease M10A subfamily","Cytochrome P450 3A4","A
drenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Acetylcholine turnover","Peptidases and proteinases","Cytochrome P450","G protein-coupled re
ceptors","SLC superfamily of solute carriers","DNA topoisomerases","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",
"CYP3 family",Adrenoceptors,"SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Acetylcholine receptors (muscarinic)","M10: Matrix met
allopeptidase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations",Mitotic,"Metabolism of ami
no acids and derivatives","Diseases of metabolism","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Metabolis
m of steroids","Regulation of lipid metabolism by PPARalpha","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Sphingolipid metabolism","M Phase",
"Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Phospholipid metabolism","Signaling by Interleukins","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds",SUMOylation,"Bile acid and bile salt metabolism","PPARA activates gene expression","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Glycosphingolipid metabolism","
Mitotic Metaphase and Anaphase","Glycogen storage diseases","Glycerophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion
/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen storage disease type II (G
AA)","Synthesis of PC","Biosynthesis of maresins","Amine ligand-binding receptors","Organic cation transport","SUMOylation of DNA replication proteins","Synthesis of bile acids and bile salts via 27-h
ydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LSM-4269,LSM4269,CHEMBL10456,SCHEMBL12313065,CHEBI:93762,STL483712,AKOS037483529,NCGC00167833-01,NCGC0016783301,FT-0602416,FT0602416,Q27165452,T6228,S1198,Irinotecan}

> <pdid>
PD009733

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{3750}

$$$$
CCI_2022
  SciTegic11012413012D

 29 34  0  0  0  0            999 V2000
    5.9922   -8.5946    0.0000 O   0  5
    4.4967   -8.4792    0.0000 C   0  0
    3.6493   -9.7169    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 Fe  0  1
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
   -0.8243   -5.3103    0.0000 C   0  0
   -2.0379   -6.1920    0.0000 C   0  0
   -3.4082   -5.5818    0.0000 C   0  0
   -3.5649   -4.0900    0.0000 C   0  0
   -2.3518   -3.2082    0.0000 C   0  0
   -2.5085   -1.7165    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 22  2  3
 22 10  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 20  1  0
M  CHG  4   1  -1  19  -1  20   3  29  -1
M  END
> <name>
CCI_2022

> <id>
31369

> <plate>
HYCPK24645

> <well>
M15

> <supplier_cmpd_name>
Deferasirox (Fe3+ chelate)

> <ctcr_id>
15833

> <supplier_cmpd_id>
HY-16564

> <smiles>
[O-]C(=O)c1ccc(cc1)N2N=C3c4ccccc4[O-][Fe+3]5[N]3=C2c6ccccc6[O-]5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16564,"Deferasirox (Fe3+ chelate)","Deferasirox (Fe3+ chelate)"}

> <pdid>

> <targets>
{Bacterial,Ferroptosis}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -2.5245    2.0171    0.0000 N   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -0.9014    4.0465    0.0000 O   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.2445    5.9219    0.0000 F   0  0
   -4.6415    5.3761    0.0000 F   0  0
   -4.8674    3.8934    0.0000 F   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1866   -0.3858    0.0000 C   0  0
   -4.1219   -1.5585    0.0000 C   0  0
   -5.5842   -1.2247    0.0000 O   0  0
   -3.7881   -3.0209    0.0000 C   0  0
   -2.4366   -3.6717    0.0000 C   0  0
   -1.0852   -3.0209    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.3661   -4.1302    0.0000 O   0  0
    0.9167   -5.5255    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    4.8170   -4.7955    0.0000 C   0  0
   -4.9611   -3.9603    0.0000 S   0  0
   -4.7354   -5.4432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 23 24  1  0
 24  5  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28 29  1  0
 29 30  1  0
 20 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
31370

> <plate>
HYCPK24642

> <well>
H4

> <supplier_cmpd_name>
Colchicine

> <ctcr_id>
8186

> <supplier_cmpd_id>
HY-16569

> <smiles>
COc1cc2CC[C@H](NC(=O)C(F)(F)F)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-56PC0J2FKW,UNII56PC0J2FKW,"UNII 56PC0J2FKW",76129-16-3,76129163,"76129 16 3",IDN-5005,IDN5005,"IDN 5005",NSC320301,56PC0J2FKW,"COLCHICINE DERIV",MLS002703053,"Colchicine, 10-demethoxy-10-(methyl
thio)-17,17,17-trifluoro-","Colchicine, 10demethoxy10(methylthio)17,17,17trifluoro",Colchicine,10deme}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{330851}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 S   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -0.9513   -6.4982    0.0000 O   0  0
   -3.3371   -5.2929    0.0000 N   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -5.2311   -3.4009    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  2  0
 18  5  1  0
M  END
> <name>
CCI_2022

> <id>
31371

> <plate>
HYCPK24645

> <well>
K12

> <supplier_cmpd_name>
TCS-PIM-1-4a

> <ctcr_id>
5768

> <supplier_cmpd_id>
HY-16576

> <smiles>
FC(F)(F)c1cccc(C=C2SC(=O)NC2=O)c1

> <pd_targets>
{PIM1,PIM2,TTR,CISD1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)",Transthyretin,"CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","FLT3 signaling in disease","GPCR downstream signalling","Signalin
g by FLT3 ITD and TKD mutants","G alpha (i) signalling events","STAT5 activation downstream of FLT3 ITD mutants","Visual phototransduction","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{PIM1}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{"SMI-4a;SMI 4a","SMI4a;SMI 4a",CHEMBL3183803,SMI-4a,SMI4a,TCS-PIM-1-4a,TCSPIM14a,327033-36-3,327033363,"(5E)-5-((3-(trifluoromethyl)phenyl)methylidene)-1,3-thiazolidine-2,4-dione","(5E)5((3(trifluoro
methyl)phenyl)methylidene)1,3thiazolidine2,4dione","(Z)-5-(3-(Trifluoromethyl)benzylidene)-thiazolidine-2,4-dione","(Z)5(3(Trifluoromethyl)benzylidene)thiazolidine2,4dione",HMS3244E19,HMS3244E20,HMS32
44F19,HMS3653N17,HM,T4215,T3058,SY-SMI-4a,"EMD 526523",S8005,526523}

> <pdid>
PD010270

> <targets>
{PIM,"PIM1/2 Kinase Inhibitor V",Pim,Apoptosis}

> <classes>
{JAK/STAT,Apoptosis,JAK/STAT Signaling}

> <pubchem_cids>
{2864586}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    6.3933   -0.7395    0.0000 Cl  0  0
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5800    0.0304    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -1.2643   -2.2302    0.0000 C   0  0
   -2.5453   -3.0105    0.0000 C   0  0
   -2.5101   -4.5101    0.0000 C   0  0
   -1.1938   -5.2294    0.0000 C   0  0
    0.0873   -4.4491    0.0000 C   0  0
    0.0520   -2.9495    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16  5  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
31372

> <plate>
HYCPK24640

> <well>
B4

> <supplier_cmpd_name>
Etifoxine (hydrochloride)

> <ctcr_id>
15121

> <supplier_cmpd_id>
HY-16579

> <smiles>
Cl.CCNC1=Nc2ccc(Cl)cc2C(C)(O1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HOE 36-801 (hydrochloride)",HY-16579,"Etifoxine (hydrochloride)","Etifoxine (hydrochloride)"}

> <pdid>
PD012453

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 46  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0103    7.5017    0.0000 N   0  0
   -1.3123    8.2482    0.0000 C   0  0
   -2.6088    7.4938    0.0000 O   0  0
   -1.3178    9.7490    0.0000 C   0  0
   -0.0199   10.5012    0.0000 C   0  0
   -0.0223   12.0012    0.0000 C   0  0
   -1.3226   12.7491    0.0000 C   0  0
   -2.6204   11.9970    0.0000 C   0  0
   -2.6180   10.4970    0.0000 C   0  0
   -3.9158    9.7449    0.0000 C   0  0
   -3.9213   12.7452    0.0000 C   0  0
   -3.9262   14.2453    0.0000 C   0  0
   -5.2277   14.9911    0.0000 C   0  0
   -6.5243   14.2370    0.0000 C   0  0
   -7.8280   14.9805    0.0000 O   0  0
   -9.1242   14.2241    0.0000 C   0  0
  -10.4272   14.9673    0.0000 F   0  0
   -9.1168   12.7241    0.0000 F   0  0
  -10.4194   13.4675    0.0000 F   0  0
   -6.5195   12.7370    0.0000 C   0  0
   -5.2180   11.9911    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
    5.0994    5.9958    0.0000 O   0  0
    6.3987    6.7454    0.0000 P   0  0
    7.6980    5.9958    0.0000 O   0  0
    6.3987    8.2454    0.0000 O   0  0
    6.3987    5.2454    0.0000 O   0  0
   10.1994    5.9958    0.0000 O   0  0
   11.4987    6.7454    0.0000 P   0  0
   12.7980    5.9958    0.0000 O   0  0
   11.4987    8.2454    0.0000 O   0  0
   11.4987    5.2454    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  2  0
 33 23  1  0
 12 34  1  0
 34 35  2  0
 35  9  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
M  END
> <name>
CCI_2022

> <id>
31373

> <plate>
HYCPK24646

> <well>
C3

> <supplier_cmpd_name>
Sonidegib (diphosphate)

> <ctcr_id>
15891

> <supplier_cmpd_id>
HY-16582

> <smiles>
C[C@@H]1CN(C[C@H](C)O1)c2ccc(NC(=O)c3cccc(c3C)c4ccc(OC(F)(F)F)cc4)cn2.OP(=O)(O)O.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Erismodegib (diphosphate)","LDE225 (diphosphate)","NVP-LDE225 (diphosphate)",HY-16582,"Sonidegib (diphosphate)","Sonidegib (diphosphate)"}

> <pdid>
PD003504

> <targets>
{Smo}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    4.6580    2.9476    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 N   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 N   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31374

> <plate>
HYCPK24643

> <well>
D10

> <supplier_cmpd_name>
VS-5584

> <ctcr_id>
12201

> <supplier_cmpd_id>
HY-16585

> <smiles>
CC(C)n1c(C)nc2c1nc(nc2c1cnc(N)nc1)N1CCOCC1

> <pd_targets>
{PIK3CA,PIK3CD,PIK3CB,MTOR,PIK3CG,JAK3,JAK2,JAK1,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","TK protein kinase group","Atypical protein kinase PIKK family","Tyrosine protein kinase JakA family","Atypical protein kina
se FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases",Atypical,"Receptor kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' 
kinase-related kinases (PIKK) family","TK: Tyrosine kinase","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,"Immune System","Signal Transduction","Gene expression (Transcription)",Metabolism,"Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Si
gnaling in Immune system","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Signaling by FGFR in disease","Signaling by Interleukins","Signalin
g by Insulin receptor","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G1 phase and G1/S transition","Interferon Signaling","Signaling by FGFR1 in disease",Interleukin-3,"Interleuki
n-5 and GM-CSF signaling","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","PI Metabolism","Interleukin-2 family signaling","G1 Phase","Antiviral mechanism by IFN-stimulated 
genes","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","IRS-mediated signalling","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Interleukin-15 signal
ing","Cyclin D associated events in G1","ISG15 antiviral mechanism","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Expression and Degradation","Regulation of TP53 Deg
radation"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{S558,VS-5584,VS5584,1246560-33-7,1246560337,5-(9-Isopropyl-8-methyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine,5(9Isopropyl8methyl2morpholino9Hpurin6yl)pyrimidin2amine,"VS-5584 (SB2343)","VS5584 (S
B2343)",SB2343,SB-2343,UNII-W71J4X250V,UNIIW71J4X250V,5-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine,5(8methyl2morpholin4yl9propan2ylpurin6yl)pyrimidin2amine,CHEMBL3393066,W71J
4X250V,C17H22N8O,5,T6103}

> <pdid>
PD010651

> <targets>
{mTOR,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{46912230}

$$$$
CCI_2022
  SciTegic11012413012D

 56 58  0  0  1  0            999 V2000
   -7.9737   -1.1388    0.0000 C   0  0
   -6.7301   -1.9776    0.0000 C   0  0
   -5.3800   -1.3200    0.0000 C   0  0  1  0  0  0
   -4.1300   -2.2400    0.0000 C   0  0
   -3.0800   -1.1200    0.0000 C   0  0
   -2.1300   -1.9800    0.0000 C   0  0  1  0  0  0
   -2.1500   -3.5200    0.0000 O   0  0
   -0.8200   -4.3000    0.0000 C   0  0  2  0  0  0
    0.4600   -5.0900    0.0000 C   0  0
    0.4400   -6.6600    0.0000 C   0  0
   -0.8700   -7.4000    0.0000 C   0  0  1  0  0  0
   -0.8863   -8.8999    0.0000 C   0  0
   -2.2000   -6.6100    0.0000 C   0  0  1  0  0  0
   -3.5082   -7.3448    0.0000 C   0  0
   -3.5269   -8.8455    0.0000 C   0  0  2  0  0  0
   -2.2371   -9.6112    0.0000 C   0  0
   -4.8347   -9.5801    0.0000 O   0  0
   -2.1800   -5.0700    0.0000 O   0  0
    0.4600   -3.5700    0.0000 C   0  0  2  0  0  0
    1.7498   -4.3358    0.0000 C   0  0
    0.4900   -2.0000    0.0000 C   0  0  1  0  0  0
    1.8400   -1.2700    0.0000 O   0  0
    3.1700   -2.0600    0.0000 C   0  0
    3.1512   -3.5599    0.0000 O   0  0
    4.4900   -1.3200    0.0000 C   0  0
    4.5100    0.2000    0.0000 C   0  0
    5.8900    0.8100    0.0000 C   0  0  1  0  0  0
    7.1228   -0.0445    0.0000 C   0  0
    5.9800    2.3700    0.0000 C   0  0  2  0  0  0
    7.3461    2.9895    0.0000 O   0  0
    4.7600    3.3200    0.0000 C   0  0  1  0  0  0
    3.3975    2.6925    0.0000 C   0  0
    4.8300    4.8400    0.0000 C   0  0
    6.1701    5.5138    0.0000 O   0  0
    3.4500    5.7700    0.0000 C   0  0  1  0  0  0
    3.4645    7.2699    0.0000 C   0  0
    2.1500    4.9300    0.0000 C   0  0  2  0  0  0
    2.0870    3.4313    0.0000 O   0  0
    0.9200    5.8800    0.0000 C   0  0  1  0  0  0
    0.9625    7.3794    0.0000 C   0  0
   -0.3200    5.0300    0.0000 C   0  0
   -0.3617    3.5306    0.0000 O   0  0
   -1.5400    5.9700    0.0000 C   0  0  1  0  0  0
   -2.8221    6.7485    0.0000 C   0  0
   -0.2027    6.6495    0.0000 O   0  0
   -2.8200    5.1300    0.0000 C   0  0  2  0  0  0
   -2.7875    3.6304    0.0000 O   0  0
   -4.2800    6.0000    0.0000 C   0  0  1  0  0  0
   -4.3125    7.4996    0.0000 C   0  0
   -5.5600    5.1600    0.0000 C   0  0
   -5.5300    3.5700    0.0000 C   0  0
   -6.6600    2.5200    0.0000 C   0  0
   -6.6800    0.9600    0.0000 C   0  0
   -5.3600    0.2000    0.0000 C   0  0
   -0.7700   -1.2500    0.0000 C   0  0  1  0  0  0
   -0.7368    0.2496    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  6
 15 17  1  0
 13 18  1  0
 18  8  1  0
  8 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  1
 43 45  1  0
 43 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54  3  1  0
 21 55  1  0
 55  6  1  0
 55 56  1  6
M  END
> <name>
CCI_2022

> <id>
31375

> <plate>
HYCPK24644

> <well>
C22

> <supplier_cmpd_name>
Oligomycin A

> <ctcr_id>
8295

> <supplier_cmpd_id>
HY-16589

> <smiles>
CC[C@H]\1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C/C=C/C=C1)[C@H]2C

> <pd_targets>
{KCNK9,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Two-pore domain potassium channel",Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of
 organic anion transporting polypeptides"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Two P domain potassium channels",Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypep
tides"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Tandem pore domain potassium channels","TWIK-releated acid-sensitive K+ channel (TASK)",Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid a
nd bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{ATP5A1}

> <broad_moa>
{"ATP synthase inhibitor","ATPase inhibitor"}

> <synonyms>
{"oligomycin A",Oligomycin,579-13-5,579135,C45H74O11,"EINECS 209-437-3","EINECS 2094373",1404-19-9,1404199,"BRN 5702132",RP-32705,RP32705,"OLIGOMYCIN (A shown)","Oligomycin A/","Oligomycin complex",BS
PBio_000988,BSPBio000988,BSPBio-000988,"BSPBio 000988",BSPBio_003314,BSPBio003314,BSPBio-003314,"BSPBio 003314",SCHEMBL306706,SPECTRUM1601001,CHEMBL3039432,BCBcMAP01_0000,BCBcMAP010000,BCBcMAP01-0000,
"BCBcMAP01 0000",75351}

> <pdid>
PD003591

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281899}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6016    2.9971    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2911    5.2504    0.0000 Cl  0  0
    3.9051    8.2503    0.0000 F   0  0
    3.9050    5.2503    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3931   -5.9981    0.0000 C   0  0
   11.6896   -5.2436    0.0000 C   0  0
   11.6844   -3.7436    0.0000 N   0  0
   10.3828   -2.9981    0.0000 C   0  0
    9.0864   -3.7526    0.0000 C   0  0
   12.9809   -2.9892    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
  1 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
31376

> <plate>
HYCPK24639

> <well>
K10

> <supplier_cmpd_name>
X-376

> <ctcr_id>
12625

> <supplier_cmpd_id>
HY-16590

> <smiles>
c1(cc(c(nn1)N)O[C@H](C)c1c(c(ccc1Cl)F)Cl)C(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)C

> <pd_targets>
{MET,ALK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Met family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyr
osine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X-396,X396,1365267-27-1,1365267271,X-376,X376,UNII-7DR7JMB8BH,UNII7DR7JMB8BH,7DR7JMB8BH,CHEMBL2376648,GTPL8959,SCHEMBL15131466,BCP07190,EX-A2227,EXA2227,BDBM50432894,NSC800968,s6505,ZINC96258164,CS-6
077,CS6077,DB13104,NSC-800968,"Example 18 (WO2012048259)",HY-16590,HY16590,"X-376; X-396","X376; X396",Q27077191,T3550,Ensartinib}

> <pdid>
PD050064

> <targets>
{ALK,c-Met/HGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{56960447}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    5.3192   -0.2597    0.0000 C   0  0
    4.1500    0.6800    0.0000 C   0  0  1  0  0  0
    2.5200    0.3600    0.0000 C   0  0
    2.3100   -1.1700    0.0000 C   0  0
    1.3300   -1.6300    0.0000 C   0  0
    0.1900   -1.1200    0.0000 C   0  0
    0.0000    0.3600    0.0000 C   0  0
   -1.5600    0.8100    0.0000 C   0  0  2  0  0  0
   -3.0100    0.3400    0.0000 C   0  0
   -3.9100    1.5700    0.0000 C   0  0  2  0  0  0
   -5.4100    1.5671    0.0000 O   0  0
   -3.0100    2.8100    0.0000 C   0  0
   -1.5600    2.3300    0.0000 C   0  0  1  0  0  0
    0.0000    2.8600    0.0000 C   0  0  1  0  0  0
    1.1178    1.8598    0.0000 O   0  0
    0.3300    4.3600    0.0000 C   0  0
    2.3100    4.3400    0.0000 C   0  0
    2.6310    5.8738    0.0000 C   0  0
    2.2348    4.4271    0.0000 O   0  0
    4.1100    2.4200    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
M  END
> <name>
CCI_2022

> <id>
31377

> <plate>
HYCPK24645

> <well>
I9

> <supplier_cmpd_name>
Brefeldin A

> <ctcr_id>
7964

> <supplier_cmpd_id>
HY-16592

> <smiles>
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)\C=C\C(=O)O1

> <pd_targets>
{NR0B1,THRB,PRNP,TGR,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor","Surface antigen",Enzyme,"Epigenetic regulator","Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hor
mone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","0B. DAX-like receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Developmental Biology","RNA Polymerase II Transcription","Post-translational protein modification","Nervous system development","Generic Tr
anscription Pathway",SUMOylation,"Axon guidance","Nuclear Receptor transcription pathway","SUMO E3 ligases SUMOylate target proteins","NCAM signaling for neurite out-growth","SUMOylation of intracellu
lar receptors","NCAM1 interactions"}

> <broad_targets>
{ARF1,CYTH2}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{"brefeldin A",Cyanein,Decumbin,NSC56310,NSC89671,20350-15-6,20350156,SMR001565520,MLS002701937,MLS002702862,NSC107456,NSC244390,"B 174987","(+)-4-epi-Brefeldin A","(+)4epiBrefeldin A",SCHEMBL4345242,
CHEMBL1734306,60132-23-2,60132232,BFA,CP-0070,CP0070,J3.554.023G}

> <pdid>
PD003694

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351204}

$$$$
CCI_2022
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
    7.3442    3.9074    0.0000 N   0  0
    8.0928    5.2082    0.0000 C   0  0
    7.3405    6.5059    0.0000 O   0  0
    9.5936    5.2113    0.0000 C   0  0
   10.3421    6.5121    0.0000 C   0  0
   11.8430    6.5152    0.0000 C   0  0
   12.5952    5.2175    0.0000 O   0  0
   12.5915    7.8160    0.0000 C   0  0
   14.0923    7.8191    0.0000 C   0  0
   14.8405    9.1192    0.0000 C   0  0
   14.8446    6.5214    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -4.2128    0.7135    0.0000 C   0  0
   -5.7049    0.8679    0.0000 N   0  0
   -6.3128   -0.5034    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 23 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
31378

> <plate>
HYCPK24643

> <well>
L15

> <supplier_cmpd_name>
CNX-1351

> <ctcr_id>
11410

> <supplier_cmpd_id>
HY-16596

> <smiles>
C1CN(CCN1C(=O)CCC(=O)C=C(C)C)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1

> <pd_targets>
{PIK3CD,PIK3CG,PIK3CA,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Immune System",Metabolism,Disease,"Signal Transduction","Cytokine Signaling in Immune system","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers
","Signaling by Receptor Tyrosine Kinases","Signaling by Interleukins","Phospholipid metabolism","Signaling by FGFR in disease","Signaling by Insulin receptor",Interleukin-3,"Interleukin-5 and GM-CSF 
signaling","PI Metabolism","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor 
activation","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NX135,CNX-1351,CNX1351,1276105-89-5,1276105895,CHEMBL2316958,SCHEMBL1497679,AOB4441,EX-A447,EXA447,BCP07947,ABP001113,BDBM50426176,MFCD25976872,ZINC95593683,AKOS026750395,CS-3610,CS3610,DA-34965,DA34
965,HY-16596,HY16596,B5821,FT-0700154,FT0700154,A13879,Q27462003,T2256}

> <pdid>
PD012412

> <targets>
{PI3K¦Á,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{58441401}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4780   -8.2621    0.0000 C   0  0
    7.7795   -7.5165    0.0000 S   0  0
    9.0758   -8.2712    0.0000 O   0  0
    7.7743   -9.0165    0.0000 O   0  0
    7.7840   -6.0157    0.0000 N   0  0
    6.4870   -5.2605    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5496   -4.4224    0.0000 C   0  0
   -1.7978   -5.7203    0.0000 O   0  0
   -4.0496   -4.4250    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 14  1  0
 22 18  2  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <name>
CCI_2022

> <id>
31379

> <plate>
HYCPK24642

> <well>
E19

> <supplier_cmpd_name>
SIRT-IN-2

> <ctcr_id>
15397

> <supplier_cmpd_id>
HY-16616

> <smiles>
CS(=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16616,SIRT-IN-2,SIRT-IN-2}

> <pdid>
PD157878

> <targets>
{Sirtuin}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  0
  -15.5902    6.0086    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31  6  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
CCI_2022

> <id>
31380

> <plate>
HYCPK24638

> <well>
E18

> <supplier_cmpd_name>
Folic acid

> <ctcr_id>
1200

> <supplier_cmpd_id>
HY-16637

> <smiles>
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1

> <pd_targets>
{GAA,TSHR,DFRA17,KDM4E,ALDH1A1,ALD,POLB,KMT2A,MEN1,HSD17B10,HPGD,TDP1,SLCO1A3,TYMS,FOLR3,FOLR2,GLA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,Eraser,Reader,"Electrochemical transporter",Transferase,"Peptide receptor 
(family A GPCR)","Lysine demethylase",Bromodomain,"SLC superfamily of solute carriers","Glycohormone receptor","Jumonji domain-containing","SLC21/SLCO family of organic anion transporting polypeptides
"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","2.1.1.- Methyltransferases","Glycoprotein hormone receptors","1.14.11.- His
tone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Cell Cycle","Immune System","Diseases of metabolism","Infectious disease","Biological oxidations","Base Excision Repair","Metabolism of amino acids and derivatives","
Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","Metabolism of vitamins and cofactors","Diseases of carbohydrate metabolism","Leishmania infection","Phase I - Fun
ctionalization of compounds","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ
)","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Metabolism of water-soluble vitamins and cofactors","Sphingolipid metabolism","Glycogen storage diseases","Leishmania parasite gro
wth and survival","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","G1/S Transition","Metabolism of folate and pter
ines","Glycosphingolipid metabolism","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","PCNA-Dependent Long Patch Base Excision Repair","Bio
synthesis of D-series resolvins","G1/S-Specific Transcription","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{FOLR2,FOLR3,SLC19A1,SLC46A1}

> <broad_moa>
{"folate receptor ligand"}

> <synonyms>
{Prestw-627,Prestw627,"Folic acid","FOLIC ACID",SAM002264616,T0062,1502020,CPD000471860}

> <pdid>
PD001427

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite}

> <classes>
{hematopoietic vitamin,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6037}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 N   0  0
   -5.1981    1.4975    0.0000 C   0  0
   -6.4959    0.7454    0.0000 C   0  0
   -6.4936   -0.7546    0.0000 N   0  0
   -5.1933   -1.5025    0.0000 C   0  0
   -3.8955   -0.7505    0.0000 C   0  0
   -7.7920   -1.5070    0.0000 C   0  0
   -7.7874   -3.0071    0.0000 C   0  0
   -9.0840   -3.7612    0.0000 C   0  0
  -10.3854   -3.0153    0.0000 C   0  0
  -10.3902   -1.5153    0.0000 C   0  0
   -9.0936   -0.7612    0.0000 C   0  0
   -9.1015    0.7396    0.0000 O   0  0
  -10.4040    1.4835    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.5510    6.4596    0.0000 C   0  0
   -2.0510    6.4572    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
  9 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 29  1  0
M  END
> <name>
CCI_2022

> <id>
31381

> <plate>
HYCPK24637

> <well>
I12

> <supplier_cmpd_name>
ML314

> <ctcr_id>
14704

> <supplier_cmpd_id>
HY-16639

> <smiles>
COc1cc2nc(nc(N3CCN(CC3)c4ccccc4OC)c2cc1OC)C5CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16639,ML314,ML314}

> <pdid>
PD015858

> <targets>
{Neurotensin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0507   -4.3053    0.0000 C   0  0
   -4.8963   -5.5442    0.0000 C   0  0
   -4.2462   -6.8960    0.0000 C   0  0
   -2.7504   -7.0088    0.0000 C   0  0
   -1.9048   -5.7699    0.0000 C   0  0
   -0.4090   -5.8823    0.0000 Cl  0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -6.7561   -0.5949    0.0000 O   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 16 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
31382

> <plate>
HYCPK24637

> <well>
O22

> <supplier_cmpd_name>
LY2828360

> <ctcr_id>
14770

> <supplier_cmpd_id>
HY-16642A

> <smiles>
CN1CCN(CC1)c2nc(C)nc3c2nc(c4ccccc4Cl)n3C5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16642A,LY2828360,LY2828360}

> <pdid>
PD094740

> <targets>
{Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    0.4779   -5.4421    0.0000 C   0  0
    1.4977   -4.3420    0.0000 C   0  0
    1.0556   -2.9078    0.0000 C   0  0
    2.0759   -1.8072    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    2.6548    0.7277    0.0000 C   0  0
    4.1174    0.3950    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 S   0  0
   -1.3211    2.4391    0.0000 O   0  0
    1.3210    2.4392    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9837    2.6792    0.0000 C   0  0
   -4.6477    4.1419    0.0000 N   0  0
   -5.7458    5.1650    0.0000 C   0  0
   -5.4097    6.6277    0.0000 C   0  0
   -6.5078    7.6508    0.0000 C   0  0
   -6.1720    9.1127    0.0000 O   0  0
   -7.4639    7.3577    0.0000 O   0  0
   -7.1816    4.7281    0.0000 C   0  0
   -8.2785    5.7524    0.0000 C   0  0
   -9.7136    5.3157    0.0000 O   0  0
   -8.0526    6.7265    0.0000 O   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6526   -0.2516    0.0000 O   0  0
   -5.9843   -1.7145    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    0.7500   -1.5574    0.0000 N   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -0.4925   -4.1079    0.0000 C   0  0
   -1.0733   -5.4909    0.0000 C   0  0
   -2.5615   -5.6793    0.0000 C   0  0
   -3.4687   -4.4848    0.0000 C   0  0
   -2.8879   -3.1018    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 12  1  0
 30 31  1  0
 31 32  1  0
 32  5  1  0
 31 33  1  6
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
31383

> <plate>
HYCPK24634

> <well>
N12

> <supplier_cmpd_name>
Linerixibat

> <ctcr_id>
14221

> <supplier_cmpd_id>
HY-16643

> <smiles>
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@H](N1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK2330672,HY-16643,Linerixibat,Linerixibat}

> <pdid>
PD059002

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3973   -2.9877    0.0000 C   0  0
  -11.6998   -3.7334    0.0000 C   0  0
  -12.9966   -2.9795    0.0000 O   0  0
   -6.5019   -5.2484    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0031    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  4  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
  3 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
31384

> <plate>
HYCPK24642

> <well>
I11

> <supplier_cmpd_name>
Apabetalone

> <ctcr_id>
12462

> <supplier_cmpd_id>
HY-16652

> <smiles>
c1(cc(c2c(c1)[nH]c(nc2=O)c1cc(c(c(c1)C)OCCO)C)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{BRD3}

> <broad_moa>
{"apolipoprotein expression enhancer"}

> <synonyms>
{Apabetalone,1044870-39-4,1044870394,RVX-208,RVX208,RVX-000222,RVX000222,"RVX 208",UNII-8R4A7GDZ1D,UNII8R4A7GDZ1D,"RVX 000222",8R4A7GDZ1D,QC-216,QC216,"Apabetalone (INN)","Apabetalone (USAN:INN)",1K0,
4j1p,4j3i,4mr4,4mr6,"Apabetalone (USAN/INN)",SCHEMBL145019,GTPL7034,SCHEMBL1,T2480}

> <pdid>

> <targets>
{BD2,Epigenetic Reader Domain,HIV}

> <classes>
{Chromatin/Epigenetic,Anti-infection,Epigenetics}

> <pubchem_cids>
{135564749}

$$$$
CCI_2022
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
   11.6690  -17.2800    0.0000 C   0  0
   10.3716  -16.5273    0.0000 O   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    7.7880   -6.0101    0.0000 C   0  0
   10.3771  -12.0218    0.0000 C   0  0
   11.6762  -12.7718    0.0000 O   0  0
   10.3776  -10.5210    0.0000 C   0  0
   11.6764   -9.7705    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31385

> <plate>
HYCPK24640

> <well>
L9

> <supplier_cmpd_name>
Z-VAD-FMK

> <ctcr_id>
1412

> <supplier_cmpd_id>
HY-16658B

> <smiles>
COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)CF

> <pd_targets>
{CASP3,CAPN9}

> <pathway_gtopdb>
{Enzyme,Protease,Hydrolase,"Cysteine protease","Cysteine protease CD clan","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Programmed Cell Death","Extracellular matrix organization",Apoptosis,"Degradation of the extracellular matrix","Intrinsic Pathway for Apoptosis","Apoptotic factor-mediated response","Cytochrome c-me
diated apoptotic response","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VADFM,z-vad-FMK,zvadFMK,MFCD02684037,211918-97-7,211918977,HMS3652F16,BCP07127,AKOS032960280,AK175664,DA-43423,DA43423,SY068305,T6013,S7023,Z-VAD(OMe)-FMK,Z-VAD-FMK}

> <pdid>
PD010650

> <targets>
{Caspase}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5737}

$$$$
CCI_2022
  SciTegic11012413012D

 37 38  0  0  0  0            999 V2000
   13.0059   -2.9773    0.0000 O   0  0
   13.0006   -1.4773    0.0000 C   0  0
   14.2971   -0.7228    0.0000 C   0  0
   14.2919    0.7772    0.0000 C   0  0
   15.5875    1.5347    0.0000 C   0  0
   15.5802    3.0356    0.0000 N   0  0
   16.8740    3.7946    0.0000 C   0  0
   16.8636    5.2946    0.0000 C   0  0
   15.5594    6.0356    0.0000 O   0  0
   14.2656    5.2766    0.0000 C   0  0
   14.2759    3.7766    0.0000 C   0  0
   12.9903    1.5227    0.0000 O   0  0
   11.6938    0.7682    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1973   -3.0013    0.0000 F   0  0
   -3.8973   -5.2504    0.0000 F   0  0
   -5.1965   -4.5011    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   21.8740    0.3922    0.0000 Cl  0  0
   19.3740    0.3922    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  2  0
 33 34  1  0
 34 35  2  0
 35 22  1  0
 35 26  1  0
M  END
> <name>
CCI_2022

> <id>
31386

> <plate>
HYCPK24639

> <well>
J20

> <supplier_cmpd_name>
EHT 1864

> <ctcr_id>
11931

> <supplier_cmpd_id>
HY-16659

> <smiles>
O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EHT 1864",754240-09-0,754240090,EHT-1864,EHT1864,"CID 9938202","EHT-1864 HCl","EHT1864 HCl",MFCD11114384,"754240-09-0 (HCl)","754240090 (HCl)","EHT 1864 2HCl",SCHEMBL384979,CHEMBL3216441,AMPD00240,C
25H27F3N2O4S.2ClH,EX-A513,EXA513,BCP09829,2391AH,s7482,AKOS024457839,AM85901,CCG-270134,CCG270134,CS-315,CS315,T6483}

> <pdid>
PD070197

> <targets>
{Rac1,Rac1b,Rac2,Rac3,Ras}

> <classes>
{Cell Cycle/Checkpoint,GPCR/G Protein}

> <pubchem_cids>
{9938202}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    1.1812   -9.7838    0.0000 Cl  0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8818   -2.5602    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
M  END
> <name>
CCI_2022

> <id>
31387

> <plate>
HYCPK24640

> <well>
M3

> <supplier_cmpd_name>
Oncrasin-1

> <ctcr_id>
15233

> <supplier_cmpd_id>
HY-16662

> <smiles>
Clc1ccc(Cn2cc(C=O)c3ccccc23)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16662,Oncrasin-1,Oncrasin-1}

> <pdid>
PD012411

> <targets>
{Apoptosis,Ras}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 O   0  0
    2.6109   -7.4988    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6557    3.1292    0.0000 C   0  0
   -3.6587    4.2446    0.0000 N   0  0
   -2.9079    5.5431    0.0000 N   0  0
   -1.4409    5.2303    0.0000 C   0  0
   -0.3196    6.2267    0.0000 O   0  0
   -3.5174    6.9145    0.0000 C   0  0
   -4.9883    7.1823    0.0000 C   0  0
   -5.4927    8.5949    0.0000 C   0  0
   -4.5215    9.7380    0.0000 C   0  0
   -3.0459    9.4685    0.0000 C   0  0
   -2.5415    8.0559    0.0000 C   0  0
   -2.9598    1.6604    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 19 30  1  0
M  END
> <name>
CCI_2022

> <id>
31388

> <plate>
HYCPK24645

> <well>
D17

> <supplier_cmpd_name>
SJ-172550

> <ctcr_id>
7650

> <supplier_cmpd_id>
HY-16664

> <smiles>
CCOc1cc(cc(Cl)c1OCC(=O)OC)\C=C2/C(=NN(C2=O)c3ccccc3)C

> <pd_targets>
{MDM2,MDM4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Ligase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MDM4}

> <broad_moa>
{"MDM inhibitor"}

> <synonyms>
{SJ-172550,SJ172550,431979-47-4,431979474,"SJ 172550",MLS006011707,CHEMBL4303491,SCHEMBL22092449,SCHEMBL22092451,ZINC1145764,STK165480,AKOS000330842,CS-3177,CS3177,"CID 1317464",HY-16664,HY16664,SMR00
4703434,3929,nan}

> <pdid>
PD003614

> <targets>
{MDM4,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1317464}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5009    2.2405    0.0000 N   0  0
   -3.8964   -0.7554    0.0000 C   0  0
   -3.8938   -2.2554    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  3  0
M  END
> <name>
CCI_2022

> <id>
31389

> <plate>
HYCPK24637

> <well>
F19

> <supplier_cmpd_name>
Tyrphostin A1

> <ctcr_id>
4068

> <supplier_cmpd_id>
HY-16668

> <smiles>
COc1ccc(cc1)C=C(C#N)C#N

> <pd_targets>
{NFKB1,MAPT,ALDH1A1,BLM,TSHR,NPSR1,CYP3A4,KDM4E,PMP22,APEX1,HPGD,CYP1A2,EGFR}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Unclassified protein",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Eraser,Kinase,"Peptide recept
or (family A GPCR)","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 1","Protein Kinase","Glycohormone receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family
 3A","Jumonji domain-containing","Cytochrome P450 family 1A","TK protein kinase group","Neuropeptide receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","Catalytic receptors","Glycoprotein hormone receptors","Neuropeptide S receptor",
"CYP3 family","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP1 family","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth 
factor) receptor family"}

> <pathway_reactome>
{"Immune System","Neuronal System",Metabolism,"DNA Repair",Disease,"Developmental Biology","Signal Transduction","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Biologic
al oxidations","DNA Double-Strand Break Repair","Infectious disease","Metabolism of lipids","Nervous system development","Base Excision Repair","Signaling by GPCR","Signaling by Interleukins","Neurotr
ansmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediato
rs (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","GPCR downstream signalling","Interleukin-1 family signaling","Activation of NMDA re
ceptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Biosynthesis of DHA-derive
d SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","G alpha (q) signalling events","Interleukin-1 signaling","Post NM
DA receptor activation events","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","PCNA-Dependent Long Patch B
ase Excision Repair","Biosynthesis of D-series resolvins",Xenobiotics,"Gastrin-CREB signalling pathway via PKC and MAPK","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of 
NMDARs","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylat
ed by CYP1A2","EGFR Transactivation by Gastrin","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tyrphostin A1","FM 00023",HY-16668,HY16668,"HY 16668",ST019971,UPCMLD0ENAT0503-7296:001,UPCMLD0ENAT05037296:001,"UPCMLD0ENAT0503 7296:001",AB0118789,DB-047364,DB047364,"DB 047364","Benzene, 1-methox
y-4-(2,2-dicyanoethenyl)","Benzene, 1methoxy4(2,2dicyanoethenyl)",Benzene,1methoxy,"EMD 658390",EI-190,658390,"TYRPHOSTIN 1"}

> <pdid>
PD015003

> <targets>
{"Negative control for tyrosine kinase inhibitors.","Interleukin Related"}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{2063}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 O   0  0
   -7.5554    1.9869    0.0000 N   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -7.4158    4.6569    0.0000 C   0  0
   -8.8869    4.9237    0.0000 C   0  0
   -9.3922    6.3361    0.0000 C   0  0
   -8.4217    7.4798    0.0000 N   0  0
   -6.9459    7.2112    0.0000 C   0  0
   -6.4406    5.7989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31390

> <plate>
HYCPK24637

> <well>
B17

> <supplier_cmpd_name>
PSN632408

> <ctcr_id>
14638

> <supplier_cmpd_id>
HY-16673

> <smiles>
CC(C)(C)OC(=O)N1CCC(CC1)OCc2onc(n2)c3ccncc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16673,PSN632408,PSN632408}

> <pdid>
PD012406

> <targets>
{GPR119}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.3228   -5.7135    0.0000 O   0  0
   -6.2045   -4.5000    0.0000 C   0  0
   -5.3228   -3.2865    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -7.6063    1.7593    0.0000 O   0  0
   -6.9940    3.1286    0.0000 C   0  0
   -5.5025    2.9695    0.0000 O   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 10  1  0
 18 19  2  0
 19  7  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
M  END
> <name>
CCI_2022

> <id>
31391

> <plate>
HYCPK24636

> <well>
O22

> <supplier_cmpd_name>
Helioxanthin 8-1

> <ctcr_id>
14601

> <supplier_cmpd_id>
HY-16680

> <smiles>
O=C1NNC(=O)c2c1cc3ccc4OCOc4c3c2c5ccc6OCOc6c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Helioxanthin analogue 8-1",HY-16680,"Helioxanthin 8-1","Helioxanthin 8-1"}

> <pdid>
PD101289

> <targets>
{HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 P   0  0
   -7.7977    1.4928    0.0000 O   0  0
   -6.4945   -0.7546    0.0000 O   0  0
   -7.7947   -0.0070    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 21  1  0
 34 35  1  0
 35 17  1  0
M  END
> <name>
CCI_2022

> <id>
31392

> <plate>
HYCPK24634

> <well>
J15

> <supplier_cmpd_name>
±-Tocopherol (phosphate)

> <ctcr_id>
14170

> <supplier_cmpd_id>
HY-16686

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OP(=O)(O)O)c(C)c(C)c2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"alpha-Tocopherol phosphate",TocP,"vitamin E phosphate",HY-16686,"±-Tocopherol (phosphate)","±-Tocopherol (phosphate)"}

> <pdid>
PD101285

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    6.6066    3.6457    0.0000 C   0  0
    5.4311    2.7139    0.0000 C   0  0
    4.0364    3.2660    0.0000 C   0  0
    2.8609    2.3342    0.0000 C   0  0
    1.4662    2.8864    0.0000 C   0  0
    3.0800    0.8500    0.0000 C   0  0
    2.0400    0.0300    0.0000 C   0  0
    2.2500   -1.3600    0.0000 N   0  0
    0.8700   -1.9800    0.0000 O   0  0
    0.1100   -0.5400    0.0000 C   0  0
   -1.2800    0.1900    0.0000 C   0  0
   -2.9600   -0.4500    0.0000 C   0  0
   -2.5200    0.1900    0.0000 C   0  0
   -0.9100    0.8200    0.0000 C   0  0
   -1.1200    2.1800    0.0000 C   0  0
    0.4500    0.0400    0.0000 C   0  0
    4.4748    0.2982    0.0000 C   0  0
    4.6942   -1.1856    0.0000 C   0  0
    5.6503    1.2300    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16  7  1  0
 16 10  1  0
  6 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
M  END
> <name>
CCI_2022

> <id>
31393

> <plate>
HYCPK24640

> <well>
B16

> <supplier_cmpd_name>
SN 2

> <ctcr_id>
15116

> <supplier_cmpd_id>
HY-16696

> <smiles>
Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16696,"SN 2","SN 2"}

> <pdid>
PD012404

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    3.9907   -6.0749    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 N   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.5929    1.6087    0.0000 O   0  0
   -4.6023   -1.4954    0.0000 C   0  0
   -5.0215   -2.9305    0.0000 C   0  0
   -6.4789   -3.2854    0.0000 C   0  0
   -7.5149   -2.2006    0.0000 C   0  0
   -7.0935   -0.7610    0.0000 C   0  0
   -5.6361   -0.4062    0.0000 C   0  0
   -8.9739   -2.5527    0.0000 C   0  0
  -10.0084   -1.4665    0.0000 O   0  0
   -9.3978   -3.9916    0.0000 O   0  0
   -1.9612   -3.4141    0.0000 C   0  0
   -0.7258   -4.2561    0.0000 C   0  0
   -0.8386   -5.7518    0.0000 C   0  0
   -2.1903   -6.4020    0.0000 C   0  0
   -3.4293   -5.5565    0.0000 C   0  0
   -3.3165   -4.0607    0.0000 C   0  0
    0.4004   -6.5974    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 13 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
 28 32  1  0
M  END
> <name>
CCI_2022

> <id>
31394

> <plate>
HYCPK24637

> <well>
A4

> <supplier_cmpd_name>
CID 16020046

> <ctcr_id>
12674

> <supplier_cmpd_id>
HY-16697

> <smiles>
CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC=C5)O

> <pd_targets>
{GPR55,NS1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Lysophosphatidylinosito
l receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
{GPR55}

> <broad_moa>
{"G protein-coupled receptor antagonist"}

> <synonyms>
{834903-43-4,834903434,"CID 16020046",CID16020046,CID-16020046,MLS000675307,SMR000314029,C25H19N3O4,C390-0219,C3900219,"CID16020046 (CID 16020046)",GTPL6577,CHEMBL1341792,BDBM54009,AOB4293,SYN5059,cid
_16020046,cid16020046,cid-16020046,"cid 16020046",HMS1824O11,HMS2768F04,BCP20242,EX-A1884,EXA1884,3545AH,s86,T4478}

> <pdid>
PD017284

> <targets>
{GPR55}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{16020046}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 Si  0  0
    1.2948   -3.7516    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
31395

> <plate>
HYCPK24634

> <well>
J17

> <supplier_cmpd_name>
kb-NB77-78

> <ctcr_id>
11428

> <supplier_cmpd_id>
HY-16698

> <smiles>
CC(C)(C)[Si](C)(C)Oc1cc2c(cc1)oc(=O)c1c2CCCN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BNB777,kb-NB77-78,kbNB7778,1350622-33-1,1350622331,C18H25NO3Si,SCHEMBL9904020,BCP09959,3759AH,MFCD28167802,s6532,AKOS026750219,ZINC214464031,CS-3265,CS3265,HY-16698,HY16698,"9-((TERT-BUTYLDIMETHYLSIL
YL)OXY)-1H,2H,3H,4H-CHROMENO(3,4-B)PYRIDIN-5-ONE","9((TERTBUTYLDIMETHYLSILYL)OXY)1H,2H,3H,4HCHROMENO(3,4B)PYRIDIN5ONE",T1808}

> <pdid>
PD055846

> <targets>
{PKD1,Others}

> <classes>
{Apoptosis,Others}

> <pubchem_cids>
{78357823}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
   12.0436   -2.3496    0.0000 Br  0  0
    9.5429   -6.1229    0.0000 C   0  0
    8.2224   -5.4114    0.0000 C   0  0
    8.1783   -3.9120    0.0000 C   0  0
    6.8578   -3.2005    0.0000 C   0  0
    5.5861   -3.9865    0.0000 C   0  0
    5.6255   -5.4877    0.0000 C   0  0
    6.9460   -6.1992    0.0000 C   0  0
    4.2151   -3.3761    0.0000 C   0  0
    3.9032   -1.9089    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.9160   -4.1261    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  2  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 19 20  2  0
 20  9  1  0
M  END
> <name>
CCI_2022

> <id>
31396

> <plate>
HYCPK24640

> <well>
O8

> <supplier_cmpd_name>
Pifithrin-² (hydrobromide)

> <ctcr_id>
16105

> <supplier_cmpd_id>
HY-16702A

> <smiles>
Br.Cc1ccc(cc1)c2cn3c4CCCCc4sc3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PFT ² (hydrobromide)",HY-16702A,"Pifithrin-² (hydrobromide)","Pifithrin-² (hydrobromide)"}

> <pdid>
PD069914

> <targets>
{Ferroptosis,MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1041   -2.6061    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
   -9.6042   -0.0081    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5937    4.6845    0.0000 C   0  0
   -7.0620    6.1095    0.0000 C   0  0
   -8.5303    6.4166    0.0000 C   0  0
   -9.5303    5.2986    0.0000 C   0  0
   -9.0621    3.8735    0.0000 C   0  0
   -7.5939    3.5665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 12 22  1  0
 22  8  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
31397

> <plate>
HYCPK24642

> <well>
I7

> <supplier_cmpd_name>
BRD4770

> <ctcr_id>
8287

> <supplier_cmpd_id>
HY-16705

> <smiles>
COC(=O)c1ccc2c(c1)nc(NC(=O)c3ccccc3)n2CCCc4ccccc4

> <pd_targets>
{EHMT2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{BRD4770,1374601-40-7,1374601407,"Methyl 2-benzamido-1-(3-phenylpropyl)-1H-benzo(d)imidazole-5-carboxylate","Methyl 2benzamido1(3phenylpropyl)1Hbenzo(d)imidazole5carboxylate","BRD 4770",BRD-4770,"meth
yl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate","methyl 2benzamido1(3phenylpropyl)benzimidazole5carboxylate",C25H23N3O3,GTPL7016,AOB3886,CHEMBL3970748,SCHEMBL16569005,EX-A69,EXA69,T1923,
S7591,BRD4770}

> <pdid>
PD003347

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{72193870}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
    1.2149   -3.8587    0.0000 N   0  0
    0.7536   -5.2860    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
   -1.6226   -6.5037    0.0000 C   0  0
   -3.1149   -6.3519    0.0000 O   0  0
   -1.0080   -7.8729    0.0000 C   0  0
   -1.8834   -9.0910    0.0000 C   0  0
   -1.2664  -10.4582    0.0000 C   0  0
    0.2262  -10.6074    0.0000 C   0  0
    1.1017   -9.3894    0.0000 C   0  0
    0.4846   -8.0222    0.0000 C   0  0
    2.5951   -9.5388    0.0000 C   0  0
    4.0876   -9.6880    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.6212    1.4476    0.0000 C   0  0
   -5.8711    2.7466    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  3  0
 11 22  2  0
 22  8  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
M  END
> <name>
CCI_2022

> <id>
31398

> <plate>
HYCPK24644

> <well>
N11

> <supplier_cmpd_name>
Acumapimod

> <ctcr_id>
15726

> <supplier_cmpd_id>
HY-16715

> <smiles>
Cc1ccc(cc1n2ncc(C(=O)c3cccc(c3)C#N)c2N)C(=O)NC4CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16715,Acumapimod,Acumapimod}

> <pdid>
PD046742

> <targets>
{Autophagy,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    5.5479   -1.6669    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.2484   -4.2507    0.0000 O   0  0
    5.4984   -5.5497    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 S   0  0
   -7.7756    0.0124    0.0000 O   0  0
   -6.4515   -2.2630    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    2.9100   -6.2354    0.0000 C   0  0
    1.4585   -5.8783    0.0000 C   0  0
    0.4205   -6.9612    0.0000 C   0  0
    0.8394   -8.4015    0.0000 C   0  0
   -0.1986   -9.4844    0.0000 F   0  0
    2.2962   -8.7590    0.0000 C   0  0
    3.3341   -7.6761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 17  1  0
  5 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
31399

> <plate>
HYCPK24640

> <well>
B18

> <supplier_cmpd_name>
Basmisanil

> <ctcr_id>
15117

> <supplier_cmpd_id>
HY-16716

> <smiles>
Cc1onc(c1COc2ccc(cn2)C(=O)N3CCS(=O)(=O)CC3)c4ccc(F)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RG1662,RO5186582,HY-16716,Basmisanil,Basmisanil}

> <pdid>
PD057186

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
    2.5944   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2983    2.2504    0.0000 C   0  0
   -1.2974    3.7512    0.0000 C   0  0
    0.0006    4.5032    0.0000 C   0  0
   -0.0015    6.0032    0.0000 C   0  0
   -1.3016    6.7513    0.0000 C   0  0
   -2.5996    5.9995    0.0000 C   0  0
   -2.5975    4.4995    0.0000 C   0  0
   -5.1597    4.4800    0.0000 O   0  0
   -6.4206    5.2940    0.0000 P   0  0
   -6.3471    6.7922    0.0000 O   0  0
   -7.7551    4.6090    0.0000 O   0  0
   -7.6812    6.1070    0.0000 O   0  0
   -6.4600    2.2284    0.0000 C   0  0
   -7.7596    2.9774    0.0000 F   0  0
   -7.7586    1.4776    0.0000 F   0  0
   -6.4594    0.7284    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
 23 18  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 20 31  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 20 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 15 40  2  0
 40 11  1  0
M  END
> <name>
CCI_2022

> <id>
31400

> <plate>
HYCPK24640

> <well>
K19

> <supplier_cmpd_name>
Fosdagrocorat

> <ctcr_id>
15208

> <supplier_cmpd_id>
HY-16722

> <smiles>
Cc1ncccc1NC(=O)c2ccc3c(CC[C@@H]4C[C@@](CC[C@@]34Cc5ccccc5)(OP(=O)(O)O)C(F)(F)F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-04171327,HY-16722,Fosdagrocorat,Fosdagrocorat}

> <pdid>
PD058188

> <targets>
{Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
   -7.4853   -7.7950    0.0000 F   0  0
   -7.2058   -6.3213    0.0000 C   0  0
   -8.3426   -5.3427    0.0000 F   0  0
   -8.6218   -6.8163    0.0000 F   0  0
   -5.7917   -5.8262    0.0000 C   0  0
   -4.5585   -6.6802    0.0000 O   0  0
   -3.3862   -5.7650    0.0000 C   0  0
   -1.9478   -6.1935    0.0000 C   0  0
   -0.8588   -5.1645    0.0000 N   0  0
   -1.0545   -3.6773    0.0000 C   0  0
   -2.3850   -2.9845    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3318   -4.1197    0.0000 C   0  0
    2.8303   -4.0796    0.0000 C   0  0
    3.6139   -5.3587    0.0000 C   0  0
    2.8981   -6.6768    0.0000 C   0  0
    1.3986   -6.7160    0.0000 C   0  0
    0.6160   -5.4379    0.0000 C   0  0
   -3.8610   -4.3556    0.0000 C   0  0
   -5.3606   -4.3895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 21 22  1  0
 22 23  2  0
 23 12  1  0
 23 15  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  9  1  0
 29 24  1  0
  7 30  2  0
 30 31  1  0
 31  5  2  0
M  END
> <name>
CCI_2022

> <id>
31401

> <plate>
HYCPK24644

> <well>
E20

> <supplier_cmpd_name>
Funapide

> <ctcr_id>
15656

> <supplier_cmpd_id>
HY-16723

> <smiles>
FC(F)(F)c1oc(CN2C(=O)[C@@]3(COc4cc5OCOc5cc34)c6ccccc26)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TV 45070",XEN402,HY-16723,Funapide,Funapide}

> <pdid>
PD058988

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
   -7.4853   -7.7950    0.0000 F   0  0
   -7.2058   -6.3213    0.0000 C   0  0
   -8.3426   -5.3427    0.0000 F   0  0
   -8.6218   -6.8163    0.0000 F   0  0
   -5.7917   -5.8262    0.0000 C   0  0
   -4.5585   -6.6802    0.0000 O   0  0
   -3.3862   -5.7650    0.0000 C   0  0
   -1.9478   -6.1935    0.0000 C   0  0
   -0.8588   -5.1645    0.0000 N   0  0
   -1.0545   -3.6773    0.0000 C   0  0
   -2.3850   -2.9845    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3318   -4.1197    0.0000 C   0  0
    2.8303   -4.0796    0.0000 C   0  0
    3.6139   -5.3587    0.0000 C   0  0
    2.8981   -6.6768    0.0000 C   0  0
    1.3986   -6.7160    0.0000 C   0  0
    0.6160   -5.4379    0.0000 C   0  0
   -3.8610   -4.3556    0.0000 C   0  0
   -5.3606   -4.3895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 21 22  1  0
 22 23  2  0
 23 12  1  0
 23 15  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  9  1  0
 29 24  1  0
  7 30  2  0
 30 31  1  0
 31  5  2  0
M  END
> <name>
CCI_2022

> <id>
31402

> <plate>
HYCPK24644

> <well>
I14

> <supplier_cmpd_name>
(R)-Funapide

> <ctcr_id>
15686

> <supplier_cmpd_id>
HY-16723A

> <smiles>
FC(F)(F)c1oc(CN2C(=O)[C@]3(COc4cc5OCOc5cc34)c6ccccc26)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(R)-TV 45070",(R)-XEN402,HY-16723A,(R)-Funapide,(R)-Funapide}

> <pdid>
PD058988

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0  1  0  0  0
   -4.5303    2.5257    0.0000 C   0  0
   -5.2779    3.8262    0.0000 C   0  0  1  0  0  0
   -6.5490    4.6049    0.0000 C   0  0
   -7.8672    3.8889    0.0000 O   0  0
   -6.5104    6.1052    0.0000 N   0  0
   -7.7899    6.8896    0.0000 C   0  0
   -7.7535    8.3892    0.0000 C   0  0
   -9.0339    9.1706    0.0000 C   0  0
  -10.3508    8.4524    0.0000 C   0  0
  -11.6312    9.2338    0.0000 F   0  0
  -10.3873    6.9528    0.0000 C   0  0
   -9.1069    6.1715    0.0000 N   0  0
   -3.8907    5.2582    0.0000 C   0  0
   -2.5904    6.0060    0.0000 C   0  0
   -2.5878    7.5060    0.0000 C   0  0
   -3.8855    8.2582    0.0000 C   0  0
   -5.1859    7.5105    0.0000 C   0  0
   -6.4836    8.2627    0.0000 F   0  0
   -5.1885    6.0105    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10  8  1  0
 10 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 21  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
31403

> <plate>
HYCPK24637

> <well>
K12

> <supplier_cmpd_name>
Lemborexant

> <ctcr_id>
14726

> <supplier_cmpd_id>
HY-16725

> <smiles>
Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{E-2006,HY-16725,Lemborexant,Lemborexant}

> <pdid>
PD046945

> <targets>
{Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.5031    0.7404    0.0000 C   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2018   -0.0052    0.0000 C   0  0
    5.2122    2.9956    0.0000 C   0  0
    6.5135    3.7416    0.0000 O   0  0
    3.9157    3.7500    0.0000 O   0  0
    3.9046    0.7483    0.0000 S   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 23 18  1  0
 17 24  1  0
 24 25  3  0
M  END
> <name>
CCI_2022

> <id>
31404

> <plate>
HYCPK24644

> <well>
I18

> <supplier_cmpd_name>
Verinurad

> <ctcr_id>
11802

> <supplier_cmpd_id>
HY-16733

> <smiles>
CC(C)(C(=O)O)Sc1c(cncc1)c1ccc(c2ccccc12)C#N

> <pd_targets>
{SLC22A12}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Urate transporter"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport"}

> <broad_targets>
{SLC22A12}

> <broad_moa>
{"urate transporter inhibitor"}

> <synonyms>
{Verinurad,1352792-74-5,1352792745,RDEA3170,UNII-12WJ62D047,UNII12WJ62D047,"2-((3-(4-cyanonaphthalen-1-yl)pyridin-4-yl)thio)-2-methylpropanoic acid","2((3(4cyanonaphthalen1yl)pyridin4yl)thio)2methylpr
opanoic acid",RDEA-3170,12WJ62D047,"2-(3-(4-cyanonaphthalen-1-yl)pyridin-4-yl)sulfanyl-2-methylpropanoic acid","2(3(4cyanonaphthalen1yl)pyridin4yl)sulfanyl2methylpropanoic acid","Verinurad (INN)",Veri
nur,T3994}

> <pdid>
PD046306

> <targets>
{URAT1}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{54767229}

$$$$
CCI_2022
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
   14.1990   -0.3692    0.0000 Cl  0  0
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 O   0  0
   -3.8778    2.2624    0.0000 C   0  0
   -3.8816    3.7624    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 23 10  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
31405

> <plate>
HYCPK24640

> <well>
P4

> <supplier_cmpd_name>
Amiselimod (hydrochloride)

> <ctcr_id>
15261

> <supplier_cmpd_id>
HY-16734A

> <smiles>
Cl.CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MT-1303 hydrochloride",HY-16734A,"Amiselimod (hydrochloride)","Amiselimod (hydrochloride)"}

> <pdid>
PD046771

> <targets>
{LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2462    0.0000 N   0  0
  -10.3971    2.9985    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.6004    3.0073    0.0000 C   0  0
    3.8971    3.7613    0.0000 O   0  0
    2.6054    1.5073    0.0000 O   0  0
   -0.0041    7.5017    0.0000 C   0  0
   -1.3030    8.2519    0.0000 O   0  0
    1.2955    8.2523    0.0000 N   0  0
    1.2963    9.7531    0.0000 C   0  0
    2.5959   10.5038    0.0000 C   0  0
    3.2692   11.7558    0.0000 C   0  0
    4.0166   10.4553    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 36  1  0
M  END
> <name>
CCI_2022

> <id>
31406

> <plate>
HYCPK24635

> <well>
J21

> <supplier_cmpd_name>
Avoralstat

> <ctcr_id>
14378

> <supplier_cmpd_id>
HY-16735

> <smiles>
COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c3ccc(nc3C(=O)O)C(=O)NCC4CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BCX4161,HY-16735,Avoralstat,Avoralstat}

> <pdid>
PD058669

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
    6.4480   -1.1899    0.0000 Cl  0  0
    3.9480   -3.3848    0.0000 C   0  0
    2.5321   -3.8798    0.0000 N   0  0
    1.6238   -2.6860    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.4611   -0.4005    0.0000 C   0  0
    3.9149   -1.8852    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  2  1  0
  7  5  1  0
  5  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 17  8  1  0
M  END
> <name>
CCI_2022

> <id>
31407

> <plate>
HYCPK24637

> <well>
I16

> <supplier_cmpd_name>
Centanafadine (hydrochloride)

> <ctcr_id>
14707

> <supplier_cmpd_id>
HY-16736A

> <smiles>
Cl.C1NC[C@@]2(C[C@H]12)c3ccc4ccccc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EB-1020 (hydrochloride)",HY-16736A,"Centanafadine (hydrochloride)","Centanafadine (hydrochloride)"}

> <pdid>
PD122157

> <targets>
{Adrenergic Receptor,Dopamine Transporter,Serotonin Transporter}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    7.8593   -4.2088    0.0000 Cl  0  0
    4.5690  -11.3375    0.0000 F   0  0
    4.0261   -9.9392    0.0000 C   0  0
    2.5436   -9.7107    0.0000 F   0  0
    3.0868  -11.1086    0.0000 F   0  0
    4.9654   -8.7686    0.0000 O   0  0
    4.4222   -7.3695    0.0000 C   0  0
    5.3593   -6.1982    0.0000 C   0  0
    4.8135   -4.8011    0.0000 C   0  0
    3.3305   -4.5751    0.0000 C   0  0
    2.3935   -5.7464    0.0000 C   0  0
    2.9393   -7.1436    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -3.1510   -0.7161    0.0000 C   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -5.6339    0.0569    0.0000 N   0  0
   -6.6503    1.1600    0.0000 C   0  0
   -6.2033    2.5918    0.0000 C   0  0
   -4.7397    2.9205    0.0000 C   0  0
   -3.7233    1.8175    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 16  1  0
 30 31  2  0
 31 13  1  0
M  END
> <name>
CCI_2022

> <id>
31408

> <plate>
HYCPK24644

> <well>
A12

> <supplier_cmpd_name>
Eleclazine (hydrochloride)

> <ctcr_id>
15622

> <supplier_cmpd_id>
HY-16738A

> <smiles>
Cl.FC(F)(F)Oc1ccc(cc1)c2ccc3OCCN(Cc4ncccn4)C(=O)c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GS 6615 hydrochloride",HY-16738A,"Eleclazine (hydrochloride)","Eleclazine (hydrochloride)"}

> <pdid>
PD048623

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.5496   -4.4224    0.0000 C   0  0
   -1.7974   -5.7210    0.0000 N   0  0
   -2.5428   -7.0227    0.0000 C   0  0
   -1.7882   -8.3192    0.0000 C   0  0
   -0.2883   -8.3139    0.0000 C   0  0
    0.4572   -7.0123    0.0000 C   0  0
   -0.2973   -5.7159    0.0000 C   0  0
    0.4693   -9.6095    0.0000 N   0  0
    1.9702   -9.6022    0.0000 C   0  0
    2.7278  -10.8977    0.0000 C   0  0
    4.2278  -10.8926    0.0000 C   0  0
    4.9823  -12.1890    0.0000 C   0  0
    6.4823  -12.1837    0.0000 C   0  0
    7.2369  -13.4801    0.0000 C   0  0
    6.4914  -14.7818    0.0000 C   0  0
    4.9914  -14.7870    0.0000 O   0  0
    4.2369  -13.4906    0.0000 C   0  0
    2.7369  -13.4959    0.0000 C   0  0
    1.9823  -12.1995    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.7976   -1.0592    0.0000 C   0  0
   -5.0309   -1.9129    0.0000 O   0  0
   -3.9543    0.4326    0.0000 C   0  0
   -2.7408    1.3142    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
  9 29  1  0
 29  6  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 33  5  1  0
M  END
> <name>
CCI_2022

> <id>
31409

> <plate>
HYCPK24644

> <well>
L6

> <supplier_cmpd_name>
Gepotidacin

> <ctcr_id>
15712

> <supplier_cmpd_id>
HY-16742

> <smiles>
O=C1C=CC2=C3N1C[C@@H](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK2140944,HY-16742,Gepotidacin,Gepotidacin}

> <pdid>
PD058659

> <targets>
{Bacterial,Topoisomerase}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    6.8178   -1.9830    0.0000 C   0  0
    6.2490   -3.3709    0.0000 C   0  0
    5.3316   -2.1842    0.0000 C   0  0
    7.1675   -4.5579    0.0000 C   0  0
    6.7340   -5.9805    0.0000 C   0  0
    7.9737   -6.8250    0.0000 S   0  0
    9.1599   -5.9070    0.0000 C   0  0
    8.6534   -4.4951    0.0000 N   0  0
   10.6006   -6.3273    0.0000 C   0  0
   11.0630   -7.7491    0.0000 C   0  0
   12.5305   -8.0596    0.0000 C   0  0
   13.5332   -6.9440    0.0000 C   0  0
   13.0684   -5.5179    0.0000 C   0  0
   11.6009   -5.2073    0.0000 C   0  0
   15.0007   -7.2546    0.0000 F   0  0
    4.7617   -3.5720    0.0000 N   0  0
    3.8432   -2.3851    0.0000 C   0  0
    4.4120   -0.9971    0.0000 O   0  0
    2.3559   -2.5861    0.0000 O   0  0
    1.4440   -1.4074    0.0000 C   0  0  2  0  0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 N   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
31410

> <plate>
HYCPK24635

> <well>
B17

> <supplier_cmpd_name>
Ibiglustat

> <ctcr_id>
12712

> <supplier_cmpd_id>
HY-16743

> <smiles>
CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)O[C@@H]3CN4CCC3CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"glucosylceramidase inhibitor"}

> <synonyms>
{Ibiglustat,Venglustat,1401090-53-6,1401090536,Genz-682452,Genz682452,SAR402671,UNII-BLP1XA3FZA,UNIIBLP1XA3FZA,GZ402671,GZ/SAR402671,BLP1XA3FZA,Genz-682452-AA,Genz682452AA,"1401090-53-6 (free base)","
1401090536 (free base)","Ibiglustat (INN)","Venglustat (USAN)","Venglustat (USAN/INN)",Ibiglustat(Genz-682452,Ibiglustat(Genz682452,CHEMBL4297,T4473}

> <pdid>
PD098979

> <targets>
{glucosylceramide synthase,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{60199242}

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    6.8178   -1.9830    0.0000 C   0  0
    6.2490   -3.3709    0.0000 C   0  0
    5.3316   -2.1842    0.0000 C   0  0
    4.7617   -3.5720    0.0000 N   0  0
    3.8432   -2.3851    0.0000 C   0  0
    4.4120   -0.9971    0.0000 O   0  0
    2.3559   -2.5861    0.0000 O   0  0
    1.4440   -1.4074    0.0000 C   0  0  2  0  0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 N   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
    7.1675   -4.5579    0.0000 C   0  0
    6.7340   -5.9805    0.0000 C   0  0
    7.9737   -6.8250    0.0000 S   0  0
    9.1599   -5.9070    0.0000 C   0  0
    8.6534   -4.4951    0.0000 N   0  0
   10.6006   -6.3273    0.0000 C   0  0
   11.0630   -7.7491    0.0000 C   0  0
   12.5305   -8.0596    0.0000 C   0  0
   13.5332   -6.9440    0.0000 C   0  0
   15.0007   -7.2546    0.0000 F   0  0
   13.0684   -5.5179    0.0000 C   0  0
   11.6009   -5.2073    0.0000 C   0  0
   21.4014   -1.0855    0.0000 O   0  0
   21.4014   -2.5855    0.0000 C   0  0  1  0  0  0
   20.1014   -3.3355    0.0000 C   0  0
   18.8014   -2.5855    0.0000 C   0  0
   17.5022   -3.3351    0.0000 O   0  0
   18.8014   -1.0855    0.0000 O   0  0
   22.7014   -3.3355    0.0000 C   0  0
   24.0007   -2.5859    0.0000 O   0  0
   22.7014   -4.8355    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <name>
CCI_2022

> <id>
31411

> <plate>
HYCPK24635

> <well>
N13

> <supplier_cmpd_name>
Ibiglustat (L-Malic acid)

> <ctcr_id>
14423

> <supplier_cmpd_id>
HY-16743A

> <smiles>
CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4.O[C@@H](CC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Venglustat (L-Malic acid)","SAR402671 (L-Malic acid)","GZ402671 (L-Malic acid)",HY-16743A,"Ibiglustat (L-Malic acid)","Ibiglustat (L-Malic acid)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    8.4991   -7.8577    0.0000 Cl  0  0
    5.9983  -16.0976    0.0000 F   0  0
    4.5303  -15.7897    0.0000 C   0  0
    3.5299  -16.9074    0.0000 F   0  0
    4.9978  -17.2150    0.0000 F   0  0
    4.0618  -14.3639    0.0000 C   0  0
    5.0618  -13.2458    0.0000 C   0  0
    4.5935  -11.8208    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    2.6539  -10.0888    0.0000 C   0  0
    1.1844   -9.7837    0.0000 N   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 N   0  0
    2.1253  -12.6318    0.0000 C   0  0
    2.5935  -14.0568    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 17  1  0
 26 20  1  0
 15 27  1  0
 27 28  2  0
 28 12  1  0
  9 29  1  0
 29 30  2  0
 30  6  1  0
M  END
> <name>
CCI_2022

> <id>
31412

> <plate>
HYCPK24639

> <well>
C16

> <supplier_cmpd_name>
Pexidartinib (hydrochloride)

> <ctcr_id>
16065

> <supplier_cmpd_id>
HY-16749A

> <smiles>
Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PLX-3397 (hydrochloride)",HY-16749A,"Pexidartinib (hydrochloride)","Pexidartinib (hydrochloride)"}

> <pdid>
PD012397

> <targets>
{CSF-1R,c-Kit,Apoptosis,c-Fms}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0  1  0  0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0  2  0  0  0
  -11.6998    3.7364    0.0000 C   0  0
  -12.9985    2.9841    0.0000 O   0  0
  -14.2998    3.7318    0.0000 C   0  0
  -15.5984    2.9795    0.0000 C   0  0
  -16.8990    3.7267    0.0000 O   0  0
  -15.5958    1.4795    0.0000 O   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 22 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <name>
CCI_2022

> <id>
31413

> <plate>
HYCPK24640

> <well>
I17

> <supplier_cmpd_name>
Ralinepag

> <ctcr_id>
13210

> <supplier_cmpd_id>
HY-16751

> <smiles>
Clc1ccc(cc1)N(c2ccccc2)C(=O)OC[C@H]3CC[C@H](COCC(=O)O)CC3

> <pd_targets>
{PTGIR,PTGDR,PTGER3,PTGER4,PTGER1,PTGER2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{}

> <broad_moa>
{"IP1 prostacyclin receptor agonist"}

> <synonyms>
{"Ralinepag (USAN/INN)",Ralinepag,1187856-49-0,1187856490,APD-811,APD811,UNII-CQY12ZJN6E,UNIICQY12ZJN6E,CQY12ZJN6E,CHEMBL3919269,"Ralinepag (USAN:INN)",SCHEMBL1118504,SCHEMBL1118506,CHEMBL3301604,SCHE
MBL12786473,SCHEMBL21232597,"APD 811",BCP30843,BDBM50235385,BDBM50235386,T4635}

> <pdid>
PD058035

> <targets>
{Prostacyclin receptor,Prostaglandin Receptor}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{44219292}

$$$$
CCI_2022
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.3186    7.4669    0.0000 N   0  0
   -1.8106    7.6213    0.0000 C   0  0
   -2.4185    6.2500    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -2.5631    8.9198    0.0000 C   0  0
   -1.9164   10.2677    0.0000 C   0  0
   -2.7640   11.5053    0.0000 C   0  0
   -4.2596   11.3900    0.0000 N   0  0
   -4.9076   10.0372    0.0000 C   0  0
   -4.0600    8.7996    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
31414

> <plate>
HYCPK24636

> <well>
C9

> <supplier_cmpd_name>
Ridinilazole

> <ctcr_id>
14489

> <supplier_cmpd_id>
HY-16753

> <smiles>
c1cc(ccn1)c2nc3cc(ccc3[nH]2)c4ccc5[nH]c(nc5c4)c6ccncc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SMT19969,HY-16753,Ridinilazole,Ridinilazole}

> <pdid>
PD101265

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    7.7743   -8.0823    0.0000 C   0  0
    6.4765   -7.3301    0.0000 C   0  0
    7.5425   -6.2749    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.4212   -6.2641    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5496   -4.4224    0.0000 N   0  0
   -1.7973   -5.7210    0.0000 C   0  0
   -0.2973   -5.7184    0.0000 O   0  0
   -2.5450   -7.0224    0.0000 C   0  0
   -2.4994   -8.4432    0.0000 C   0  0
   -3.7984   -7.6931    0.0000 C   0  0
    5.1713   -8.0693    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  1  0
 22 18  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
  2 29  1  0
M  END
> <name>
CCI_2022

> <id>
31415

> <plate>
HYCPK24645

> <well>
I18

> <supplier_cmpd_name>
Solcitinib

> <ctcr_id>
11534

> <supplier_cmpd_id>
HY-16755

> <smiles>
CC1(CN(C1)C(=O)c1ccc(cc1)c1cccc2nc(nn12)NC(=O)C1CC1)C

> <pd_targets>
{JAK3,JAK1,TYK2,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Interferon Signaling","Mitotic G1 phase and G1/S transition","Interleukin-2 family signaling","
Antiviral mechanism by IFN-stimulated genes","Interferon alpha/beta signaling","G1 Phase","Interleukin-15 signaling","ISG15 antiviral mechanism","Regulation of IFNA signaling","Cyclin D associated eve
nts in G1"}

> <broad_targets>
{JAK1}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Solcitinib,1206163-45-2,1206163452,GLPG-0778,GLPG0778,UNII-3V7GQ1260K,UNII3V7GQ1260K,GSK2586184A,3V7GQ1260K,G154578,Solicitinib,GSK2586184,GSK-2586184,"GLPG 0778","Solcitinib (USAN:INN)","GSK 2586184
",GSK-2586184A,SolcitinibGLPG0778,"Solcitinib (USAN/INN)",GLPG-0778;Sol,GLPG0778;Sol,T3620}

> <pdid>
PD012396

> <targets>
{JAK1,JAK}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,JAK/STAT signaling,Stem Cells,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{44603362}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 S   0  0
   -1.3164    2.2191    0.0000 O   0  0
    1.3163    2.2193    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.4057   -5.1661    0.0000 N   0  0
   -2.6864   -4.3835    0.0000 C   0  0
   -2.6486   -2.8840    0.0000 O   0  0
   -4.0049   -5.1005    0.0000 C   0  0
   -5.2860   -4.3202    0.0000 N   0  0
   -6.6023   -5.0395    0.0000 C   0  0
   -6.6376   -6.5391    0.0000 C   0  0
   -5.3565   -7.3194    0.0000 C   0  0
   -4.0402   -6.6001    0.0000 C   0  0
   -7.9539   -7.2583    0.0000 F   0  0
    3.8616   -2.2912    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  8 10  1  0
  7 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 13 28  1  0
M  END
> <name>
CCI_2022

> <id>
31416

> <plate>
HYCPK24640

> <well>
C18

> <supplier_cmpd_name>
Verubecestat

> <ctcr_id>
13596

> <supplier_cmpd_id>
HY-16759

> <smiles>
C[C@]1(CS(=O)(=O)N(C(=N1)N)C)c1c(ccc(c1)NC(=O)c1ncc(cc1)F)F

> <pd_targets>
{BACE2,BACE1}

> <pathway_gtopdb>
{Enzyme,Protease,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AA: Aspartic (A) Peptidases","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins","Amyloid fiber formation"}

> <broad_targets>
{}

> <broad_moa>
{"beta secretase inhibitor"}

> <synonyms>
{Verubecestat,1286770-55-5,1286770555,"Verubecestat Free Base",MK-8931,MK8931,UNII-J1I0P6WT7T,UNIIJ1I0P6WT7T,"Verubecestat (MK-8931)","Verubecestat (MK8931)",J1I0P6WT7T,"1286770-55-5 (free base)","128
6770555 (free base)",SCH-900931,SCH900931,"Verubecestat (USAN:INN)","example 25 (US8940748)",66F,"Verubecestat; MK-8931","Verubecestat; MK8931",GTPL8699,Veru,T7011}

> <pdid>
PD049379

> <targets>
{BACE1,BACE2,Beta-secretase}

> <classes>
{Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{51352361}

$$$$
CCI_2022
  SciTegic11012413012D

 34 40  0  0  1  0            999 V2000
    7.7993   -2.9876    0.0000 C   0  0
    9.1017   -3.7333    0.0000 C   0  0
   10.3992   -2.9790    0.0000 N   0  0
   11.7021   -3.7223    0.0000 C   0  0
   12.9973   -2.9658    0.0000 C   0  0
   12.9898   -1.4658    0.0000 O   0  0
   11.6870   -0.7224    0.0000 C   0  0
   10.3917   -1.4789    0.0000 C   0  0
    6.5018   -3.7420    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 O   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -0.7237    2.1806    0.0000 O   0  0
   -2.3588    4.6400    0.0000 C   0  0  1  0  0  0
   -1.4457    5.8300    0.0000 C   0  0
    0.0415    5.6343    0.0000 C   0  0
   -1.4457    5.8300    0.0000 C   0  0
   -2.3588    4.6400    0.0000 C   0  0
   -1.7848    3.2542    0.0000 C   0  0
   -0.2976    3.0584    0.0000 C   0  0  1  0  0  0
    0.6155    4.2484    0.0000 C   0  0
   -2.9616    5.0659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 13  1  1
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 31  1  6
 32 24  1  0
 32 33  1  0
 33 28  1  0
 30 34  1  0
 34 26  1  0
M  END
> <name>
CCI_2022

> <id>
31417

> <plate>
HYCPK24644

> <well>
O18

> <supplier_cmpd_name>
Artefenomel

> <ctcr_id>
15733

> <supplier_cmpd_id>
HY-16762

> <smiles>
C(CN1CCOCC1)Oc2ccc(cc2)[C@@H]3CC[C@@]4(CC3)OOC5(O4)[C@H]6CC7CC(C[C@H]5C7)C6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OZ439,HY-16762,Artefenomel,Artefenomel}

> <pdid>
PD054562

> <targets>
{Ferroptosis,Parasite}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   -5.7120   -9.6535    0.0000 N   0  0
   -4.7081   -8.5390    0.0000 C   0  0
   -3.2409   -8.8512    0.0000 C   0  0
   -2.2370   -7.7366    0.0000 C   0  0
   -2.7002   -6.3100    0.0000 C   0  0
   -4.1674   -5.9978    0.0000 C   0  0
   -5.1713   -7.1123    0.0000 N   0  0
   -1.6958   -5.1948    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5036    5.2446    0.0000 F   0  0
   -7.7978    2.9922    0.0000 F   0  0
   -7.8008    4.4919    0.0000 F   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 14 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
31418

> <plate>
HYCPK24636

> <well>
F6

> <supplier_cmpd_name>
Decoglurant

> <ctcr_id>
14519

> <supplier_cmpd_id>
HY-16766

> <smiles>
Nc1ccc(cn1)C#Cc2cnn3c(cc(nc23)c4ccc(cc4)C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RO4995819,HY-16766,Decoglurant,Decoglurant}

> <pdid>
PD058867

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.5608   -2.8298    0.0000 C   0  0
    5.2526   -1.3618    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    5.4979    1.0528    0.0000 N   0  0
    6.2524   -0.2436    0.0000 C   0  0
    7.7447   -0.3952    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0141   -5.9954    0.0000 C   0  0
    1.3157   -6.7409    0.0000 N   0  0
   -5.1828   -6.0130    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  3  0
 19 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
31419

> <plate>
HYCPK24636

> <well>
G11

> <supplier_cmpd_name>
Doravirine

> <ctcr_id>
12511

> <supplier_cmpd_id>
HY-16767

> <smiles>
Cn1c(n[nH]c1=O)Cn1ccc(c(c1=O)Oc1cc(cc(c1)C#N)Cl)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{2KW,Doravirine,1338225-97-0,1338225970,MK-1439,MK1439,Pifeltro,UNII-913P6LK81M,UNII913P6LK81M,"Doravirine (MK-1439)","Doravirine (MK1439)",913P6LK81M,"Doravirine (USAN:INN)",4ncg,"Pifeltro (TN)","MK 
1439","Doravirine, MK-1439","Doravirine, MK1439","Doravirine; MK-1439","Doravirine; MK1439",MK-1439(Doravirine),MK1439(Doravirine),C17H11ClF3N5O3,Doravir,T3632}

> <pdid>

> <targets>
{HIV-1,HIV,Reverse Transcriptase}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{58460047}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    9.0644    3.8692    0.0000 S   0  0
    9.5335    5.2939    0.0000 O   0  0
   10.0641    2.7509    0.0000 O   0  0
   10.5328    4.1755    0.0000 C   0  0
    4.1266    5.4915    0.0000 C   0  0
    2.6581    5.1854    0.0000 F   0  0
    4.5953    6.9164    0.0000 F   0  0
    3.1271    6.6100    0.0000 F   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1251   -4.3735    0.0000 O   0  0
    5.6608   -1.8315    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
CCI_2022

> <id>
31420

> <plate>
HYCPK24637

> <well>
F11

> <supplier_cmpd_name>
Fevipiprant

> <ctcr_id>
12742

> <supplier_cmpd_id>
HY-16768

> <smiles>
Cc1c(c2c(n1Cc1c(cc(cc1)S(=O)(=O)C)C(F)(F)F)nccc2)CC(=O)O

> <pd_targets>
{PTGDR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Eicosanoid ligand-binding receptors","Prostanoid ligand receptors"}

> <broad_targets>
{}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{Fevipiprant,872365-14-5,872365145,NVP-QAW039,NVPQAW039,QAW039,UNII-2PEX5N7DQ4,UNII2PEX5N7DQ4,2PEX5N7DQ4,"Fevipiprant (INN)","Fevipiprant (USAN:INN)","QAW 039","Fevipiprant (JAN/USAN/INN)",GTPL8995,SC
HEMBL1940595,CHEMBL3137332,QAW-039,HMS3743E19,BCP25015,EX-A2495,EXA2495,BDBM50233520,ZI,T3965}

> <pdid>
PD050538

> <targets>
{CRTh2,Prostaglandin Receptor}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{23582412}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -7.9167   -7.3695    0.0000 C   0  0
   -6.4777   -7.7931    0.0000 O   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -5.7423   -5.3008    0.0000 O   0  0
   -3.9504   -7.1827    0.0000 N   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -1.0686   -8.0275    0.0000 N   0  0
   -0.3384   -5.5341    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -4.6571   -4.2695    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    6.8188   -0.8287    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 14  1  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
31421

> <plate>
HYCPK24640

> <well>
G11

> <supplier_cmpd_name>
Vericiguat

> <ctcr_id>
15165

> <supplier_cmpd_id>
HY-16774

> <smiles>
COC(=O)Nc1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncc(F)cc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BAY1021189,HY-16774,Vericiguat,Vericiguat}

> <pdid>
PD078738

> <targets>
{Guanylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   -3.7174   -8.0857    0.0000 Cl  0  0
   -2.2267   -8.2523    0.0000 C   0  0
   -1.6256   -9.6266    0.0000 C   0  0
   -0.1349   -9.7932    0.0000 C   0  0
    0.7548   -8.5856    0.0000 C   0  0
    2.2467   -8.7493    0.0000 C   0  0
    3.1336   -7.5417    0.0000 N   0  0
    2.6748   -6.1136    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1011   -6.1214    0.0000 C   0  0
    6.5693   -5.8144    0.0000 C   0  0
    7.5693   -6.9325    0.0000 C   0  0
    7.1011   -8.3575    0.0000 C   0  0
    5.6328   -8.6645    0.0000 C   0  0
    4.6328   -7.5465    0.0000 C   0  0
    0.1537   -7.2112    0.0000 C   0  0
   -1.3370   -7.0446    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  7  1  0
 30 25  1  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
M  END
> <name>
CCI_2022

> <id>
31422

> <plate>
HYCPK24642

> <well>
F5

> <supplier_cmpd_name>
Entasobulin

> <ctcr_id>
15404

> <supplier_cmpd_id>
HY-16777

> <smiles>
Clc1ccc(Cn2cc(C(=O)C(=O)Nc3ccc4ncccc4c3)c5ccccc25)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16777,Entasobulin,Entasobulin}

> <pdid>
PD101361

> <targets>
{Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -3.4369   -7.6452    0.0000 C   0  0
   -2.8651   -9.0328    0.0000 C   0  0
   -3.7801  -10.2224    0.0000 N   0  0
   -3.2083  -11.6100    0.0000 C   0  0
   -1.7214  -11.8081    0.0000 O   0  0
   -4.1234  -12.7996    0.0000 N   0  0
   -3.5516  -14.1872    0.0000 S   0  0
   -2.6364  -12.9987    0.0000 O   0  0
   -2.0647  -14.3853    0.0000 O   0  0
   -4.4666  -15.3768    0.0000 C   0  0
   -3.8943  -16.7634    0.0000 C   0  0
   -4.8088  -17.9523    0.0000 C   0  0
   -6.2958  -17.7547    0.0000 C   0  0
   -7.2103  -18.9437    0.0000 C   0  0
   -6.8681  -16.3682    0.0000 C   0  0
   -5.9536  -15.1793    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 17 34  1  0
 34 35  2  0
 35 14  1  0
M  END
> <name>
CCI_2022

> <id>
31423

> <plate>
HYCPK24640

> <well>
G21

> <supplier_cmpd_name>
Grapiprant

> <ctcr_id>
15172

> <supplier_cmpd_id>
HY-16781

> <smiles>
CCc1nc2c(C)nc(C)cc2n1c3ccc(CCNC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CJ-023423,RQ-00000007,AAT-007,HY-16781,Grapiprant,Grapiprant}

> <pdid>
PD018382

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   13.2871   -9.4601    0.0000 C   0  0
   12.8733   -8.0183    0.0000 C   0  0
   11.4177   -7.6557    0.0000 C   0  0
   11.0039   -6.2139    0.0000 C   0  0
   12.0427   -5.1391    0.0000 C   0  0
   13.5012   -5.4972    0.0000 C   0  0
   13.9150   -6.9390    0.0000 C   0  0
   11.7445   -3.6683    0.0000 N   0  0
   12.7521   -2.5571    0.0000 N   0  0
   12.0067   -1.2554    0.0000 C   0  0
   10.5384   -1.5621    0.0000 C   0  0
   10.3953   -3.0425    0.0000 C   0  0
    9.0914   -3.7857    0.0000 N   0  0
    7.7954   -3.0289    0.0000 C   0  0
    7.8032   -1.5289    0.0000 O   0  0
    6.4915   -3.7721    0.0000 N   0  0
    5.1954   -3.0153    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3501    2.2516    0.0000 O   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
   12.6209    0.1112    0.0000 C   0  0
   14.1131    0.2637    0.0000 C   0  0
   11.7430    1.3275    0.0000 C   0  0
   13.2351    1.4796    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  2  3
 32 23  1  0
 19 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 18  1  0
 10 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
CCI_2022

> <id>
31424

> <plate>
HYCPK24644

> <well>
L22

> <supplier_cmpd_name>
Pexmetinib

> <ctcr_id>
12367

> <supplier_cmpd_id>
HY-16782

> <smiles>
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NCC1=C(OC2=CC3=C(C=C2)N(CCO)N=C3)C=CC(F)=C1)C(C)(C)C

> <pd_targets>
{FLT1,TEK,FYN,MAPK14,ABL2,HCK,LYN,FLT4,MAPK11,ABL1,FGFR1,MINK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Tie family","Tyrosine p
rotein kinase Src family","CMGC protein kinase MAPK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","STE protein kinase STE20 family","Tyrosine protein kinase SrcA",
"CMGC protein kinase p38 subfamily","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","STE20 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","p38 subfamily","MSN subfamily","Type 
IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) recepto
r family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Developmental Biology","Cellular responses to external stimuli","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Infectious di
sease","Innate Immune System","Nervous system development","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Signaling by VEGF","MAPK1/
MAPK3 signaling","HIV Infection","Toll-like Receptor Cascades","Axon guidance","Leishmania infection","Signaling by FGFR in disease","Cellular Senescence","VEGF ligand-receptor interactions","RAF/MAP 
kinase cascade","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Signaling by ROBO receptors","Leishmania parasite growth and survival","Parasite infection","Signaling by FGFR
1 in disease","Oxidative Stress Induced Senescence","VEGF binds to VEGFR leading to receptor dimerization","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on p
lasma membrane","Role of ABL in ROBO-SLIT signaling","Anti-inflammatory response favouring Leishmania parasite infection","Leishmania phagocytosis","FGFR1 mutant receptor activation","Nef and signal t
ransduction","MAP kinase activation","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","MAPK targets/ Nuclear events mediated by MAP kinas
es","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK14,TEK}

> <broad_moa>
{"MAP kinase inhibitor","TIE tyrosine kinase inhibitor"}

> <synonyms>
{Pexmetinib,945614-12-0,945614120,ARRY-614,ARRY614,"Pexmetinib (ARRY-614)","Pexmetinib (ARRY614)",UNII-3750D0U8B5,UNII3750D0U8B5,3750D0U8B5,"Pexmetinib (INN)",Pexmetinib;ARRY-614,Pexmetinib;ARRY614,Pe
xmetinib(ARRY-614),Pexmetinib(ARRY614),SCHEMBL379035,GTPL9917,CHEMBL3991932,BCP28410,EX-A1421,EXA1421,NSC778367,NSC800844,s7799,ZINC41747181,T6934}

> <pdid>
PD021544

> <targets>
{"p38 MAPK",Tie-2,Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{24765037}

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    6.4900    0.2643    0.0000 C   0  0
    6.4939   -0.7357    0.0000 C   0  0
    5.1976   -1.4920    0.0000 C   0  0
    5.2036   -2.9928    0.0000 C   0  0  1  0  0  0
    3.9057   -3.7463    0.0000 N   0  0
    2.6044   -2.9986    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.4652   -0.9957    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    0.8698   -3.4996    0.0000 C   0  0
    3.9097   -5.2471    0.0000 C   0  0
    2.6125   -6.0002    0.0000 O   0  0
    5.2110   -5.9949    0.0000 C   0  0
    5.2172   -7.4949    0.0000 C   0  0
    6.5193   -8.2395    0.0000 C   0  0
    6.5255   -9.7395    0.0000 C   0  0
    7.8153   -7.4842    0.0000 C   0  0
    7.8092   -5.9842    0.0000 C   0  0
    9.1051   -5.2289    0.0000 C   0  0
    6.5071   -5.2396    0.0000 C   0  0
    6.5060   -3.7387    0.0000 C   0  0
    6.5101   -4.7387    0.0000 C   0  0
    7.8022   -2.9839    0.0000 C   0  0
    7.8080   -4.4837    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 21  1  0
  4 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
31425

> <plate>
HYCPK24637

> <well>
F7

> <supplier_cmpd_name>
Veledimex

> <ctcr_id>
14680

> <supplier_cmpd_id>
HY-16785

> <smiles>
CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c2cc(C)cc(C)c2)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{INXN-1001,RG-115932,HY-16785,Veledimex,Veledimex}

> <pdid>
PD058643

> <targets>
{Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 52  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 F   0  0
    2.5923   -4.5039    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -9.5915   -0.3454    0.0000 O   0  0
  -10.2401   -1.6989    0.0000 C   0  0
  -11.7364   -1.8149    0.0000 C   0  0
  -12.3849   -3.1683    0.0000 O   0  0
  -13.8813   -3.2844    0.0000 C   0  0
  -14.5298   -4.6378    0.0000 C   0  0
  -16.0262   -4.7538    0.0000 O   0  0
  -16.6747   -6.1073    0.0000 C   0  0
  -18.1701   -6.2254    0.0000 C   0  0
  -18.8155   -7.5795    0.0000 C   0  0
  -17.9656   -8.8155    0.0000 C   0  0
  -16.4703   -8.6974    0.0000 N   0  0
  -15.8248   -7.3434    0.0000 C   0  0
  -18.6114  -10.1702    0.0000 C   0  0
  -20.0764  -10.4265    0.0000 N   0  0
  -20.2691  -11.9133    0.0000 C   0  0
  -21.5037  -12.7651    0.0000 C   0  0
  -21.3833  -14.2603    0.0000 C   0  0
  -20.0282  -14.9036    0.0000 C   0  0
  -19.9047  -16.3993    0.0000 O   0  0
  -18.5480  -17.0410    0.0000 C   0  0
  -18.4245  -18.5359    0.0000 F   0  0
  -17.3148  -16.1870    0.0000 F   0  0
  -17.1917  -17.6817    0.0000 F   0  0
  -18.7936  -14.0517    0.0000 C   0  0
  -18.9140  -12.5566    0.0000 C   0  0
  -17.8839  -11.4674    0.0000 N   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  2  0
 14  6  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 37 43  1  0
 43 44  2  0
 44 34  1  0
 44 45  1  0
 45 32  1  0
 18 46  1  0
 46 47  2  0
 47 15  1  0
M  END
> <name>
CCI_2022

> <id>
31426

> <plate>
HYCPK24635

> <well>
A6

> <supplier_cmpd_name>
AI-10-49

> <ctcr_id>
14271

> <supplier_cmpd_id>
HY-16786

> <smiles>
FC(F)(F)Oc1ccc2nc([nH]c2c1)c3ccc(OCCOCCOc4ccc(nc4)c5nc6ccc(OC(F)(F)F)cc6[nH]5)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16786,AI-10-49,AI-10-49}

> <pdid>
PD017688

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 O   0  0
   -3.9492    0.8772    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
31427

> <plate>
HYCPK24646

> <well>
B11

> <supplier_cmpd_name>
Rolipram

> <ctcr_id>
4196

> <supplier_cmpd_id>
HY-16900

> <smiles>
COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3

> <pd_targets>
{PDE4A,PDE4C,PDE4D,KMT2A,PDE4B,PDE5A,CYP3A4,MAPK1,KDM4E,BLM,TNF,PDE1A,PDE1B,PDE1C,CREBBP,MAPT,LEF,CYP1A2,ALOX15,LMNA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Phosphodiesterase,Reader,Protease,"Cytochrome P450",Kinase,Eraser,"Phosphodiesterase 4",Bromodomain,"Phosphodiesterase 5","Cysteine protease","Cytochr
ome P450 family 3","Protein Kinase","Lysine demethylase","Phosphodiesterase 1","Phosphodiesterase 4A","Phosphodiesterase 4C","Phosphodiesterase 4D","Phosphodiesterase 4B","Phosphodiesterase 5A","Cyste
ine protease CA clan","Cytochrome P450 family 3A","CMGC protein kinase group","Jumonji domain-containing","Phosphodiesterase 1A","Cysteine protease C1A family","Cytochrome P450 3A4","CMGC protein kina
se MAPK family","CMGC protein kinase ERK1","Other cytosolic protein","Other nuclear protein",Writer,Oxidoreductase,"Histone acetyltransferase","Metallo protease","Cytochrome P450 family 1","p300/CBP f
amily","Metallo protease MAE clan","Cytochrome P450 family 1A","Metallo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","Cytochrome P450","Kinases (EC 2.7.x.x)",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","2.1.1.43 Histone methyltran
sferases (HMTs)","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Other protein targets
","Bromodomain-containing proteins","Eicosanoid turnover","Non-enzymatic BRD containing proteins","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Hemostasis,Metabolism,"Immune System","DNA Repair","Signaling by GPCR","RNA Polymerase II Transcription","Platelet homeostasis","Metabolism of 
lipids","Innate Immune System","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","GPCR downstream signalling","Generic Transcription Pathway","Nitric oxide stimulates guanylate cy
clase","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Homology Directed Repair","Signaling by Interleukins","G alpha (i) signalling events","Transcriptional
 regulation by RUNX1","cGMP effects","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin
-10 signaling","Opioid Signalling","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","HDR 
through Homologous Recombination (HRR)","DARPP-32 events","Biosynthesis of maresin-like SPMs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","MAPK targets/ Nuclear events mediate
d by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated","Neuronal System",Disease,"Cell Cycle","Transmission across Chemical Synap
ses","Infectious disease","Biological oxidations",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Phase I - Functionalization of com
pounds","M Phase","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Bi
osynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Ethanol oxidation","TP53 Regulates Transcription of Cell Death Genes","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis
 of DPAn-3 SPMs","Mitotic Anaphase","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealk
ylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{rolipram,61413-54-5,61413545,"ZK 62711","(R,S)-rolipram","(R,S)rolipram","Rolipramum (Latin)",(+/-)-Rolipram,(+/)Rolipram,4-(3-(cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one,4(3(cyclopentyloxy)4me
thoxyphenyl)pyrrolidin2one,Rolipramum,4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone,4(3(Cyclopentyloxy)4methoxyphenyl)2pyrrolidinone,Adeo,ZK-62711,ZK62711,4-(3-cyclopentyloxy-4-m,4(3cyclopent
yloxy4m,T6644,SAM001246766,Prestw-924,S2127,Rolipram,CPD000058510,"S- (+)-Rolipram"}

> <pdid>
PD002618

> <targets>
{PDE,Bacterial,HIV,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5092}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    5.8275    0.8233    0.0000 C   0  0
    5.2222   -0.5491    0.0000 C   0  0  2  0  0  0
    3.7310   -0.7111    0.0000 C   0  0
    3.1255   -2.0835    0.0000 N   0  0
    4.0115   -3.2939    0.0000 C   0  0  1  0  0  0
    3.4062   -4.6664    0.0000 C   0  0
    5.5028   -3.1320    0.0000 C   0  0
    6.1081   -1.7595    0.0000 N   0  0
    7.6005   -1.6005    0.0000 C   0  0
    8.4851   -2.8129    0.0000 C   0  0
    9.9770   -2.6562    0.0000 C   0  0
   10.8587   -3.8697    0.0000 C   0  0
   10.2486   -5.2400    0.0000 O   0  0
    8.7568   -5.3968    0.0000 C   0  0
    7.8751   -4.1833    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
    0.4164    3.9144    0.0000 N   0  0
   -0.1953    5.2849    0.0000 C   0  0
   -1.6876    5.4373    0.0000 N   0  0
   -2.3018    6.8058    0.0000 C   0  0
   -3.7941    6.9581    0.0000 C   0  0
   -1.4238    8.0219    0.0000 N   0  0
    0.0685    7.8696    0.0000 C   0  0
    0.6827    6.5011    0.0000 C   0  0
    2.1749    6.3488    0.0000 F   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.2393   -0.8532    0.0000 C   0  0
   -0.1196   -2.3934    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
 21 31  2  0
 31 32  1  0
 32 33  1  0
 33 20  2  0
 33 34  1  0
 34 18  1  0
 34 35  1  0
 34 36  1  0
M  END
> <name>
CCI_2022

> <id>
31428

> <plate>
HYCPK24642

> <well>
N18

> <supplier_cmpd_name>
PKC-IN-1

> <ctcr_id>
15478

> <supplier_cmpd_id>
HY-16903

> <smiles>
C[C@@H]1CN([C@@H](C)CN1CC2CCOCC2)C(=O)N3Cc4c(Nc5nc(C)ncc5F)n[nH]c4C3(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16903,PKC-IN-1,PKC-IN-1}

> <pdid>
PD101354

> <targets>
{PKC}

> <classes>
{Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    1.5200  -13.1808    0.0000 C   0  0
    1.0992  -11.7411    0.0000 O   0  0
    2.1355  -10.6554    0.0000 C   0  0
    1.7166   -9.2151    0.0000 C   0  0
    2.7546   -8.1322    0.0000 C   0  0
    4.2060   -8.4893    0.0000 C   0  0
    4.6302   -9.9300    0.0000 C   0  0
    3.5922  -11.0129    0.0000 C   0  0
    5.3273   -7.4917    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    6.5408   -5.3899    0.0000 N   0  0
    7.5445   -6.5046    0.0000 N   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.4049   -9.1746    0.0000 C   0  0
    8.8759   -9.4415    0.0000 C   0  0
    9.3812  -10.8538    0.0000 C   0  0
    8.4107  -11.9975    0.0000 N   0  0
    6.9349  -11.7289    0.0000 C   0  0
    6.4297  -10.3166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 15  1  0
 28 29  2  0
 10 30  2  0
 30 31  1  0
 31 32  2  0
 32  9  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
31429

> <plate>
HYCPK24645

> <well>
N18

> <supplier_cmpd_name>
WIKI4

> <ctcr_id>
12340

> <supplier_cmpd_id>
HY-16910

> <smiles>
COc1ccc(cc1)n1c(SCCCn2c(=O)c3cccc4c3c(ccc4)c2=O)nnc1c1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TNKS2}

> <broad_moa>
{"tankyrase inhibitor","WNT pathway inhibitor"}

> <synonyms>
{WIKI4,838818-26-1,838818261,WIKI-4,C29H23N5O3S,4bfp,CBKinase1_012189,CBKinase1012189,CBKinase1-012189,"CBKinase1 012189",CBKinase1_024589,CBKinase1024589,CBKinase1-024589,"CBKinase1 024589","WIKI 4; 
WIKI-4","WIKI 4; WIKI4",CHEMBL4303453,SCHEMBL17189791,AOB4208,SYN5246,HMS3653D09,BCP15357,EX-A1452,EXA1452,2802AH,MFCD05885187,s7490,STK807778,ZINC16474687,AKOS002318597,CCG-269866,CCG269866,MCULE-7,M
CULE7,T3062}

> <pdid>
PD010296

> <targets>
{TNKS2,PARP,²-catenin}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Epigenetics,Stem Cell/Wnt}

> <pubchem_cids>
{2984337}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    7.8233   -7.9088    0.0000 C   0  0
    6.3978   -8.3758    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.9707   -8.3673    0.0000 O   0  0
    4.4293   -9.7947    0.0000 C   0  0
    3.6748  -11.0911    0.0000 C   0  0
    4.4203  -12.3927    0.0000 C   0  0
    5.9203  -12.3979    0.0000 C   0  0
    6.6748  -11.1015    0.0000 C   0  0
    5.9293   -9.7999    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
 21 27  1  0
 27 28  2  0
 28 18  1  0
M  END
> <name>
CCI_2022

> <id>
31430

> <plate>
HYCPK24635

> <well>
L22

> <supplier_cmpd_name>
AFN-1252

> <ctcr_id>
13181

> <supplier_cmpd_id>
HY-16911

> <smiles>
Cc1c(oc2ccccc12)CN(C)C(=O)/C=C/c1cc2c(NC(=O)CC2)nc1

> <pd_targets>
{FABI}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"FABI inhibitor"}

> <synonyms>
{FN125,AFN-1252,AFN1252,620175-39-5,620175395,API-1252,API1252,"Debio 1452",UNII-T3O718IKKM,UNIIT3O718IKKM,"API 1252",T3O718IKKM,DEBIO1452,DEBIO-1452,CHEMBL1652621,AFN-12520000,AFN12520000,"afabicin d
esphosphono",SCHEMBL724936,SCHEMBL724937,GTPL10755,DTXSID10211069,"AFN-1252(Debio 1452)","AFN1252(Debio 1452)",AFK-1252,AFK1252,BCP19135,T4105}

> <pdid>
PD058481

> <targets>
{enoyl-acyl carrier protein reductase (FabI),Antibiotic,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{10407120}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -3.3078    4.4914    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
   -5.6885    3.4200    0.0000 C   0  0
   -6.3007    4.7894    0.0000 O   0  0
   -6.5688    2.2054    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 22 24  2  0
 24  9  1  0
M  END
> <name>
CCI_2022

> <id>
31431

> <plate>
HYCPK24635

> <well>
L19

> <supplier_cmpd_name>
SP-420

> <ctcr_id>
13609

> <supplier_cmpd_id>
HY-16912

> <smiles>
COCCOCCOc1ccc(C2=N[C@](C)(CS2)C(O)=O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{P42,SP-420,SP420,911714-45-9,911714459,UNII-WBX54NZ436,UNIIWBX54NZ436,WBX54NZ436,CHEMBL1092665,SCHEMBL1314903,EX-A213,EXA213,BCP07679,MFCD28053480,ZINC84466381,NCGC00484082-01,NCGC0048408201,HY-16912
,HY16912,"1221411-71-8;SP420;SP 420","1221411718;SP420;SP 420",T5344}

> <pdid>
PD062283

> <targets>
{iron chelator,Others}

> <classes>
{Others}

> <pubchem_cids>
{135511704}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 O   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -1.4307    7.9446    0.0000 Br  0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
M  END
> <name>
CCI_2022

> <id>
31432

> <plate>
HYCPK24642

> <well>
H11

> <supplier_cmpd_name>
CK-869

> <ctcr_id>
15412

> <supplier_cmpd_id>
HY-16927

> <smiles>
COc1ccc(N2C(SCC2=O)c3cccc(Br)c3)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16927,CK-869,CK-869}

> <pdid>
PD057876

> <targets>
{Arp2/3 Complex}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    4.8349    4.1827    0.0000 C   0  0
    5.1200    2.7100    0.0000 C   0  0  2  0  0  0
    6.7500    2.3800    0.0000 C   0  0
    7.3600    0.8300    0.0000 C   0  0
    6.3600   -0.3500    0.0000 C   0  0
    5.0100    0.1100    0.0000 C   0  0  1  0  0  0
    4.7455    1.5865    0.0000 O   0  0
    3.8300   -0.8500    0.0000 C   0  0
    2.6000   -0.1400    0.0000 C   0  0
    1.4500   -0.6600    0.0000 C   0  0
    1.1049   -2.1198    0.0000 O   0  0
    0.7600    0.1900    0.0000 O   0  0
   -1.1700    0.4100    0.0000 C   0  0  2  0  0  0
   -0.4400    1.7500    0.0000 C   0  0  1  0  0  0
    1.2100    1.4700    0.0000 C   0  0
    2.4600    2.4200    0.0000 C   0  0
    3.9200    1.9200    0.0000 C   0  0
   -1.1800    3.0800    0.0000 C   0  0  2  0  0  0
   -0.4024    4.3627    0.0000 O   0  0
   -2.6700    3.1200    0.0000 C   0  0
   -3.3697    4.4468    0.0000 C   0  0
   -3.4900    1.8500    0.0000 C   0  0  1  0  0  0
   -4.9871    1.9429    0.0000 C   0  0
   -2.8100    0.4400    0.0000 C   0  0  1  0  0  0
   -3.1800   -1.0300    0.0000 C   0  0  2  0  0  0
   -4.6030   -1.5040    0.0000 C   0  0
   -5.7265   -0.5089    0.0000 C   0  0
   -7.1503   -0.9809    0.0000 C   0  0
   -8.2710    0.0161    0.0000 C   0  0
   -7.9680    1.4852    0.0000 C   0  0
   -6.5442    1.9573    0.0000 C   0  0
   -5.4235    0.9603    0.0000 C   0  0
   -2.0400   -1.9700    0.0000 N   0  0
   -0.7800   -1.1200    0.0000 C   0  0
    0.6218   -1.6538    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  2  0
 16 17  1  0
 17  2  1  0
 14 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  6
 24 22  1  6
 24 13  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 25 33  1  0
 33 34  1  0
 34 13  1  0
 34 35  2  0
M  END
> <name>
CCI_2022

> <id>
31433

> <plate>
HYCPK24642

> <well>
D17

> <supplier_cmpd_name>
Cytochalasin B

> <ctcr_id>
8298

> <supplier_cmpd_id>
HY-16928

> <smiles>
C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@]23[C@@H](\C=C\C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O

> <pd_targets>
{TGR,ITGAL,LMNA,MAPK1}

> <pathway_gtopdb>
{Enzyme,Adhesion,"Other nuclear protein",Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)",Integrins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Immune System","RNA Polymerase II Transcription",Mitotic,"Innate Immune System","Generic Transcription Pathway","M Phase","Toll-like Receptor Cascades"
,"Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","MyD88 cascade ini
tiated on plasma membrane","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK
 targets","ERKs are inactivated"}

> <broad_targets>
{ACTB}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{"CYTOCHALASIN B",Phomin,14930-96-2,14930962,cytochalasin-B,cytochalasinB,UNII-3CHI920QS7,UNII3CHI920QS7,CHEBI:23527,C29H37NO5,MLS000028816,3CHI920QS7,MFCD00077704,SMR000058787,"Cytochalasin B from Dr
echslera dematioidea","Cytochalasin beta,helminthosporium dematioideum",MLS00270,C6762,"cytochalasin B"}

> <pdid>
PD003482

> <targets>
{Arp2/3 Complex}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
{5311281}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.6034    1.5000    0.0000 C   0  0
    3.9015    0.7483    0.0000 C   0  0
    3.9032    2.2483    0.0000 C   0  0
    5.2013    1.4971    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
   -9.6042   -0.0082    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 C   0  0
  -11.8550   -1.3073    0.0000 C   0  0
  -12.6057   -2.6059    0.0000 F   0  0
  -12.6046   -0.0081    0.0000 F   0  0
  -13.3550   -1.3067    0.0000 F   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 16 29  1  0
 29 30  1  0
 30 14  1  0
 30 31  2  0
 31 11  1  0
M  END
> <name>
CCI_2022

> <id>
31434

> <plate>
HYCPK24640

> <well>
L10

> <supplier_cmpd_name>
Mavatrep

> <ctcr_id>
15216

> <supplier_cmpd_id>
HY-16935

> <smiles>
CC(C)(O)c1ccccc1c2ccc3nc(\C=C\c4ccc(cc4)C(F)(F)F)[nH]c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{JNJ-39439335,HY-16935,Mavatrep,Mavatrep}

> <pdid>
PD058403

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    6.4902   -5.2570    0.0000 C   0  0
    6.4931   -3.7570    0.0000 C   0  0
    7.7906   -4.5097    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0  2  0  0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -2.6021   -7.5017    0.0000 O   0  0
   -1.3032   -8.2519    0.0000 C   0  0
    7.7938   -3.0099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 21 16  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  1
 27 28  1  0
  2 29  1  0
M  END
> <name>
CCI_2022

> <id>
31435

> <plate>
HYCPK24643

> <well>
J6

> <supplier_cmpd_name>
CC-223

> <ctcr_id>
11619

> <supplier_cmpd_id>
HY-16956

> <smiles>
CC(C)(c1ncc(cc1)c1cnc2c(n1)N(C(=O)CN2)[C@@H]1CC[C@H](CC1)OC)O

> <pd_targets>
{CSF1R,FLT4,MTOR,PIK3CA,PIK3C3,PIK3CB,PIK3CD,PI4KB,KCNH2,PIK3CG,MLST8,RPTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TK protein kinase group","Atypical protein kinase group","Voltage-gated potassium channel","
Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases",Atypical,"Lipid modifying kinases","Potassium channels","TK: Tyrosine kin
ase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol 3-kinase family","1-phosphatidylinositol 4-kinase fam
ily","Voltage-gated potassium channels","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth fact
or) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"Immune System",Metabolism,"Muscle contraction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Diseases of
 signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Metabolism of lipids","Cardiac conduction","Generic Transcription Pathway","Signaling by V
EGF","Signaling by FGFR in disease","Signaling by Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Phase 3 - rapid repolarisation","Transcriptional Regulation by VENTX","VEGF l
igand-receptor interactions","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolis
m","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of 
PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 
Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{C22,cc-223,cc223,1228013-30-6,1228013306,Onatasertib,UNII-I8RA3543SY,UNIII8RA3543SY,I8RA3543SY,CHEMBL3586404,ATG-008,ATG008,"Onatasertib (USAN)",CC223,"compound 37 (PMID: 26083478)","onatasertib (pro
posed INN)",SCHEMBL138069,SCHEMBL153700,SCHEMBL800493,GTPL8914,SCHEMBL16272828,EX-A781,EXA781,BCP09,T3351,CC-223}

> <pdid>
PD051630

> <targets>
{mTOR,c-Fms,DNA-PK,FLT4,PI3K-¦Á,Apoptosis}

> <classes>
{DNA Damage/DNA Repair,Angiogenesis,PI3K/Akt/mTOR signaling,Tyrosine Kinase/Adaptors,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{58298316}

$$$$
CCI_2022
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    3.2490  -14.9014    0.0000 C   0  0
    4.0964  -13.6637    0.0000 O   0  0
    3.4487  -12.3098    0.0000 C   0  0
    4.2965  -11.0714    0.0000 C   0  0
    3.6488   -9.7176    0.0000 N   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -7.7876    1.5211    0.0000 N   0  0
   -7.7803    3.0219    0.0000 C   0  0
   -6.4773    3.7652    0.0000 O   0  0
   -9.0758    3.7795    0.0000 C   0  0
  -10.4601    3.8535    0.0000 C   0  0
   -9.7171    2.5505    0.0000 C   0  0
   -9.0681    5.2807    0.0000 C   0  0
   -7.7649    6.0235    0.0000 O   0  0
  -10.3634    6.0387    0.0000 N   0  0
  -10.3556    7.5395    0.0000 C   0  0
  -11.6492    8.2989    0.0000 C   0  0
  -11.6383    9.7989    0.0000 C   0  0
  -10.3339   10.5395    0.0000 C   0  0
   -9.0403    9.7801    0.0000 C   0  0
   -9.0512    8.2801    0.0000 C   0  0
  -10.3231   12.0394    0.0000 F   0  0
   -5.2059   -2.9909    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 24 45  1  0
M  END
> <name>
CCI_2022

> <id>
31436

> <plate>
HYCPK24639

> <well>
N18

> <supplier_cmpd_name>
Sitravatinib

> <ctcr_id>
12708

> <supplier_cmpd_id>
HY-16961

> <smiles>
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F

> <pd_targets>
{EPHA3,KDR,KIT,NTRK1,DDR2,FLT3,MET,PDGFRA,FLT4,AXL,MERTK,FLT1,NTRK2,RET,NTRK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Eph family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tr
k family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth f
actor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepa
tocyte growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Extracellular matrix organization",Hemostasis,"Nervous system development","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduc
tion by growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","Cell surface interactions at the vascular wall","Axon guidance","Signaling by VEGF","Signaling by KIT i
n disease","Signaling by NTRKs","Signaling by Insulin receptor","Signaling by PDGFR in disease","EPH-Ephrin signaling","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA
)","Insulin receptor signalling cascade","Semaphorin interactions","Drug resistance of PDGFR mutants","VEGF ligand-receptor interactions","Signaling by NTRK3 (TRKC)","EPHA-mediated growth cone collaps
e","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Signalling to ERKs","IRS-mediated signalling","Sema4D in semaphorin signaling","Imatinib-resistant PDGFR mutants","VEGF binds
 to VEGFR leading to receptor dimerization","Activation of TRKA receptors","Activated NTRK3 signals through PI3K","Prolonged ERK activation events","PI3K Cascade","Sema4D mediated inhibition of cell a
ttachment and migration","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{Sitravatinib,1123837-84-2,1123837842,MGCD516,MG-516,MG516,"Sitravatinib (MGCD516)",MGCD-516,UNII-CWG62Q1VTB,UNIICWG62Q1VTB,CWG62Q1VTB,MG-91516,MG91516,"Sitravatinib (INN)","Sitravatinib (USAN/INN)","
Sitravatinib (USAN:INN)",SCHEMBL172015,GCD516,GTPL9920,CHEMBL3989926,MGCD516;,T4349}

> <pdid>
PD052686

> <targets>
{"Ephrin receptor",c-Kit,"TAM Receptor",VEGFR,"Trk receptor",DDR2,EPHA3,Axl,Mer,"VEGFR3 (FLT4)","Discoidin Domain Receptor",FLT3,"Trk Receptor"}

> <classes>
{Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25212148}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.3990   -5.2688    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -3.8971   -5.2550    0.0000 C   0  0
   -1.2919   -9.7516    0.0000 C   0  0
   -0.0783  -10.6115    0.0000 N   0  0
   -0.5419  -12.0380    0.0000 N   0  0
   -2.0419  -12.0381    0.0000 C   0  0
   -2.5054  -10.6115    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  4  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
M  END
> <name>
CCI_2022

> <id>
31437

> <plate>
HYCPK24644

> <well>
M17

> <supplier_cmpd_name>
CC-115 (hydrochloride)

> <ctcr_id>
15719

> <supplier_cmpd_id>
HY-16962A

> <smiles>
Cl.CCN1C(=O)CN=C2NC=C(N=C12)c3ccc(nc3C)c4nnc[nH]4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16962A,"CC-115 (hydrochloride)","CC-115 (hydrochloride)"}

> <pdid>
PD016995

> <targets>
{DNA-PK,mTOR}

> <classes>
{Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    9.6026    2.6111    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 S   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
CCI_2022

> <id>
31438

> <plate>
HYCPK24634

> <well>
J19

> <supplier_cmpd_name>
SW033291

> <ctcr_id>
11711

> <supplier_cmpd_id>
HY-16968

> <smiles>
CCCCS(=O)c1c(N)c2c(s1)nc(cc2c1ccccc1)c1cccs1

> <pd_targets>
{HPGD}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SW033291,459147-39-8,459147398,SW-033291,"SW 033291",CHEMBL4061483,"2-(Butylsulfinyl)-4-phenyl-6-(2-thienyl)-thieno(2,3-b)pyridin-3-amine","2(Butylsulfinyl)4phenyl6(2thienyl)thieno(2,3b)pyridin3amine
","2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno(5,4-b)pyridin-3-amine","2butylsulfinyl4phenyl6thiophen2ylthieno(5,4b)pyridin3amine",2-(Butylsulfinyl)-4-phenyl-6-(thiophen-2-yl)t,2(Butylsulfinyl)4phe
nyl6(thiophen2yl)t,T2121}

> <pdid>
PD017687

> <targets>
{15-PGDH,15-PGDH}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3337839}

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 F   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 F   0  0
   11.7005   -2.2321    0.0000 F   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -5.8119    3.2064    0.0000 C   0  0
   -7.3058    3.0709    0.0000 C   0  0
   -8.1701    4.2968    0.0000 C   0  0
   -9.6639    4.1614    0.0000 Cl  0  0
   -7.5405    5.6583    0.0000 C   0  0
   -6.0466    5.7938    0.0000 C   0  0
   -5.1823    4.5678    0.0000 C   0  0
   -5.4167    7.1560    0.0000 C   0  0
   -6.2802    8.3826    0.0000 F   0  0
   -3.9227    7.2911    0.0000 F   0  0
   -4.7864    8.5172    0.0000 F   0  0
   -5.5356    0.6210    0.0000 C   0  0
   -4.6525   -0.5915    0.0000 F   0  0
   -6.1439   -0.7501    0.0000 F   0  0
   -7.0272    0.4620    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 16 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 13  1  0
 42 37  1  0
M  END
> <name>
CCI_2022

> <id>
31439

> <plate>
HYCPK24640

> <well>
D6

> <supplier_cmpd_name>
Afoxolaner

> <ctcr_id>
15142

> <supplier_cmpd_id>
HY-16974

> <smiles>
FC(F)(F)CNC(=O)CNC(=O)c1ccc(C2=NOC(C2)(c3cc(Cl)cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16974,Afoxolaner,Afoxolaner}

> <pdid>
PD127412

> <targets>
{Chloride Channel,GABA Receptor,Parasite}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -3.8995   -0.7554    0.0000 C   0  0
   -5.1990   -1.5062    0.0000 C   0  0
   -5.3394   -2.9868    0.0000 C   0  0
   -6.8072   -3.2961    0.0000 N   0  0
   -7.5550   -1.9958    0.0000 C   0  0
   -6.5493   -0.8828    0.0000 C   0  0
   -7.4218   -4.6625    0.0000 C   0  0
   -6.5444   -5.8791    0.0000 O   0  0
   -8.9149   -4.8147    0.0000 N   0  0
   -9.5306   -6.1834    0.0000 C   0  0
  -11.0236   -6.3355    0.0000 C   0  0
  -11.6393   -7.7043    0.0000 C   0  0
  -13.1324   -7.8564    0.0000 C   0  0
  -13.7477   -9.2244    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2044    2.9940    0.0000 C   0  0
   -6.4184    3.8531    0.0000 S   0  0
   -5.9558    5.2799    0.0000 C   0  0
   -4.4558    5.2809    0.0000 C   0  0
   -3.9914    3.8546    0.0000 C   0  0
   -6.8347    6.4933    0.0000 N   0  3
   -6.2235    7.8631    0.0000 O   0  0
   -8.3267    6.3382    0.0000 O   0  5
    2.5981   -1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
M  CHG  2  29   1  31  -1
M  END
> <name>
CCI_2022

> <id>
31440

> <plate>
HYCPK24635

> <well>
I21

> <supplier_cmpd_name>
SR9011

> <ctcr_id>
11493

> <supplier_cmpd_id>
HY-16988

> <smiles>
c1(ccc(cc1)CN(CC1CN(CC1)C(=O)NCCCCC)Cc1sc(cc1)[N+](=O)[O-])Cl

> <pd_targets>
{NR1H3,NR1D1,NR1D2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group D","Nuclear hormone recepto
r subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group D member 1","Nuclear hormone receptor subfamily 1 group D member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors","1D. Rev-Erb receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Nuclear Receptor transcription pathway","SUMOylation of intracellular receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR9011,SR-9011,1379686-29-9,1379686299,CHEMBL1961797,GTPL8900,BDBM50366239,CS-4668,CS4668,DB14014,SB19005,"SR 9011",NCGC00347956-01,NCGC0034795601,AK547296,AS-55867,AS55867,HY-16988,HY16988,Q15410183
,T3688}

> <pdid>
PD046925

> <targets>
{Rev-ErbB¦Á,Rev-ErbB¦Â,Others}

> <classes>
{Autophagy,Others}

> <pubchem_cids>
{57394021}

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    5.0973   -4.1169    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -1.3034   -3.7531    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 N   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.2059   -5.9988    0.0000 C   0  0
   -5.2111   -7.4988    0.0000 C   0  0
   -6.5128   -8.2443    0.0000 C   0  0
   -7.8092   -7.4898    0.0000 C   0  0
   -7.8040   -5.9899    0.0000 C   0  0
   -6.5024   -5.2443    0.0000 C   0  0
   -9.1131   -8.2331    0.0000 N   0  0
  -10.4084   -7.4768    0.0000 C   0  0
   -9.1209   -9.7331    0.0000 C   0  0
   -5.2003   -2.9968    0.0000 C   0  0
   -6.5018   -3.7427    0.0000 C   0  0
   -7.7985   -2.9887    0.0000 C   0  0
   -7.7939   -1.4887    0.0000 C   0  0
   -6.4925   -0.7427    0.0000 C   0  0
   -5.1958   -1.4967    0.0000 C   0  0
   -9.0898   -0.7316    0.0000 C   0  0
   -9.0830    0.7684    0.0000 C   0  0
  -10.3924   -1.4753    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 11 34  1  0
 34  7  1  0
 34 35  2  0
 35  4  1  0
M  END
> <name>
CCI_2022

> <id>
31441

> <plate>
HYCPK24643

> <well>
E9

> <supplier_cmpd_name>
W-54011

> <ctcr_id>
15528

> <supplier_cmpd_id>
HY-16992A

> <smiles>
Cl.COc1ccc2CCCC(C(=O)N(Cc3ccc(cc3)N(C)C)c4ccc(cc4)C(C)C)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16992A,W-54011,W-54011}

> <pdid>
PD046568

> <targets>
{Complement System,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 F   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   11.6003    2.2464    0.0000 O   0  0
   11.6003    0.7464    0.0000 C   0  0
   10.3010   -0.0032    0.0000 O   0  0
   12.9003   -0.0036    0.0000 C   0  0
   14.2003    0.7464    0.0000 C   0  0
   14.2017    2.2472    0.0000 C   0  0
   15.5010    2.9968    0.0000 O   0  0
   12.9031    2.9980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 10 20  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
31442

> <plate>
HYCPK24640

> <well>
D10

> <supplier_cmpd_name>
Flupirtine (Maleate)

> <ctcr_id>
16083

> <supplier_cmpd_id>
HY-17001

> <smiles>
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.OC(=O)\C=C/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17001,"Flupirtine (Maleate)","Flupirtine (Maleate)"}

> <pdid>

> <targets>
{iGluR,Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 S   0  3
   -9.0983    0.7368    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   15.4824   -4.8881    0.0000 C   0  0
   14.1834   -4.1381    0.0000 C   0  0
   14.1834   -2.6381    0.0000 C   0  0
   12.8843   -1.8881    0.0000 C   0  0
   11.5853   -2.6381    0.0000 C   0  0
   11.5853   -4.1381    0.0000 C   0  0
   12.8843   -4.8881    0.0000 C   0  0
   10.2855   -1.8877    0.0000 S   0  0
    8.9867   -2.6381    0.0000 O   0  5
   10.2846   -0.3877    0.0000 O   0  0
    8.9861   -1.1384    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 12 21  1  0
 21 22  2  0
 22  9  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
M  CHG  2  18   1  31  -1
M  END
> <name>
CCI_2022

> <id>
31443

> <plate>
HYCPK24637

> <well>
D19

> <supplier_cmpd_name>
Suplatast (Tosilate)

> <ctcr_id>
2108

> <supplier_cmpd_id>
HY-17002

> <smiles>
CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc2ccc(cc2)[S]([O-])(=O)=O

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"histamine release inhibitor","immunoglobulin inhibitor"}

> <synonyms>
{MFCD00867604,DSSTox_CID_25003,DSSToxCID25003,DSSTox-CID-25003,"DSSTox CID 25003","Suplatast Tosilate","Suplatast tosylate",94055-76-2,94055762,IPD-1151T,IPD1151T,"Suplatast (Tosilate)","Ipd 1151T","9
4055-76-2 (tosylate)","94055762 (tosylate)",DSSTox_RID_80646,DSSToxRID80646,DSSTox-RID-80646,"DSSTox RID 80646",DSSTox_GSID_45003,DSSToxGSID45003,DSSTox-GSID-45003,"DSSTox GSID 45003",Suplatasttosilat
e,"Suplatast tosilate (INN)",S,T0117,S2015,"Suplatast tosilate","Suplatast Tosylate"}

> <pdid>
PD014303

> <targets>
{Others,Interleukin Related}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{71773}

$$$$
CCI_2022
  SciTegic11012413012D

 54 57  0  0  1  0            999 V2000
   -3.9250   -5.2215    0.0000 C   0  0
   -3.9115   -3.7216    0.0000 C   0  0
   -5.2039   -2.9603    0.0000 C   0  0
   -5.2171   -4.4600    0.0000 C   0  0
   -2.6055   -2.9821    0.0000 N   0  0
   -2.5919   -1.4813    0.0000 C   0  0
   -3.8844   -0.7200    0.0000 O   0  0
   -1.2859   -0.7418    0.0000 C   0  0  2  0  0  0
   -1.2764    0.7582    0.0000 C   0  0
    0.0273    1.4999    0.0000 C   0  0  2  0  0  0
    0.0368    2.9999    0.0000 C   0  0
    1.3406    3.7416    0.0000 C   0  0
    2.6348    2.9834    0.0000 C   0  0
    2.6254    1.4835    0.0000 C   0  0
    1.3216    0.7417    0.0000 C   0  0  2  0  0  0
    1.3121   -0.7583    0.0000 C   0  0
    0.0083   -1.5000    0.0000 N   0  0
    0.0019   -3.0008    0.0000 C   0  0
    1.2980   -3.7576    0.0000 C   0  0
    2.6005   -3.0136    0.0000 O   0  0
    1.2916   -5.2584    0.0000 C   0  0  2  0  0  0
   -0.0101   -6.0056    0.0000 C   0  0
   -0.0148   -7.5064    0.0000 C   0  0
    1.2803   -8.2632    0.0000 C   0  0
    1.2725   -9.7632    0.0000 C   0  0
   -0.0304  -10.5064    0.0000 C   0  0
   -1.3256   -9.7497    0.0000 C   0  0
   -1.3178   -8.2497    0.0000 C   0  0
    2.5876   -6.0152    0.0000 N   0  0
    2.5812   -7.5160    0.0000 C   0  0
    1.7129   -8.0120    0.0000 O   0  0
    3.8773   -8.2728    0.0000 C   0  0  1  0  0  0
    5.1820   -7.5310    0.0000 C   0  0
    6.4772   -8.2892    0.0000 C   0  0
    7.7812   -7.5479    0.0000 O   0  0
    6.4709   -9.2892    0.0000 N   0  0
    3.8709   -9.7736    0.0000 N   0  0
    5.1669  -10.5304    0.0000 C   0  0
    6.0352  -10.0344    0.0000 O   0  0
    5.1605  -12.0312    0.0000 C   0  0
    6.4548  -12.7895    0.0000 C   0  0
    6.4453  -14.2894    0.0000 C   0  0
    5.1416  -15.0312    0.0000 C   0  0
    5.1321  -16.5312    0.0000 C   0  0
    3.8284  -17.2730    0.0000 C   0  0
    2.5341  -16.5148    0.0000 C   0  0
    2.5436  -15.0149    0.0000 C   0  0
    3.8473  -14.2731    0.0000 C   0  0
    3.8568  -12.7731    0.0000 N   0  0
   10.3012   -5.2493    0.0000 C   0  0
   10.3012   -6.7493    0.0000 S   0  0
    9.0019   -7.4988    0.0000 O   0  0
   11.6005   -7.4988    0.0000 O   0  0
   10.3012   -8.2493    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  8  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  2  0
 34 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 43  1  0
 48 49  2  0
 49 40  1  0
 50 51  1  0
 51 52  2  0
 51 53  2  0
 51 54  1  0
M  END
> <name>
CCI_2022

> <id>
31444

> <plate>
HYCPK24641

> <well>
F11

> <supplier_cmpd_name>
Saquinavir (Mesylate)

> <ctcr_id>
16112

> <supplier_cmpd_id>
HY-17003

> <smiles>
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc3ccccc3)NC(=O)[C@@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ro 31-8959/003",HY-17003,"Saquinavir (Mesylate)","Saquinavir (Mesylate)"}

> <pdid>
PD012384

> <targets>
{Autophagy,HIV,HIV Protease}

> <classes>
{Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 47  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 N   0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8004   -2.9887    0.0000 C   0  0
   11.6967   -3.7417    0.0000 C   0  0
   12.9970   -2.9940    0.0000 O   0  0
   11.6946   -5.2426    0.0000 C   0  0
   12.9928   -5.9956    0.0000 C   0  0
   12.9929   -7.4956    0.0000 C   0  0
   14.2920   -8.2456    0.0000 C   0  0
   15.5910   -7.4956    0.0000 C   0  0
   15.5910   -5.9956    0.0000 C   0  0
   14.2920   -5.2456    0.0000 C   0  0
   10.3936   -5.9907    0.0000 C   0  0
   10.3889   -7.4908    0.0000 C   0  0
    9.0876   -8.2368    0.0000 C   0  0
    7.7909   -7.4828    0.0000 C   0  0
    7.7955   -5.9828    0.0000 C   0  0
    9.0968   -5.2368    0.0000 C   0  0
   19.3910   -1.4978    0.0000 O   0  0
   19.3910   -2.9978    0.0000 C   0  0
   18.0917   -3.7474    0.0000 O   0  0
   20.6910   -3.7478    0.0000 C   0  0
   21.9910   -2.9978    0.0000 C   0  0
   23.2910   -3.7478    0.0000 C   0  0
   24.5902   -2.9982    0.0000 O   0  0
   23.2910   -5.2478    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 24 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
31445

> <plate>
HYCPK24644

> <well>
M19

> <supplier_cmpd_name>
Dofequidar (fumarate)

> <ctcr_id>
15720

> <supplier_cmpd_id>
HY-17013A

> <smiles>
OC(COc1cccc2ncccc12)CN3CCN(CC3)C(=O)C(c4ccccc4)c5ccccc5.OC(=O)\C=C\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MS-209,HY-17013A,"Dofequidar (fumarate)","Dofequidar (fumarate)"}

> <pdid>

> <targets>
{P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 61 66  0  0  1  0            999 V2000
   -8.1414    8.6588    0.0000 C   0  0
   -6.8598    7.8793    0.0000 C   0  0
   -6.8932    6.3788    0.0000 C   0  0
   -8.2088    5.6583    0.0000 C   0  0
   -5.6100    5.6000    0.0000 N   0  0
   -5.6100    3.9400    0.0000 C   0  0
   -4.4200    3.1800    0.0000 C   0  0
   -3.2300    3.9400    0.0000 C   0  0
   -3.2300    5.6000    0.0000 C   0  0
   -4.4200    6.3700    0.0000 C   0  0
   -3.2300    2.4100    0.0000 N   0  0
   -2.0400    1.6400    0.0000 C   0  0
   -2.0400    0.0000    0.0000 C   0  0
   -3.2300   -0.7700    0.0000 N   0  0
   -3.2300   -2.2000    0.0000 C   0  0
   -1.9103   -2.9129    0.0000 O   0  0
   -4.4200   -2.9800    0.0000 C   0  0
   -4.4200   -4.9700    0.0000 C   0  0
   -5.6100   -5.8400    0.0000 C   0  0
   -2.0400   -4.9700    0.0000 C   0  0
   -0.8500   -5.8400    0.0000 C   0  0  2  0  0  0
   -0.8470   -7.3400    0.0000 C   0  0
    0.3300   -4.9700    0.0000 C   0  0  2  0  0  0
    0.3270   -3.4700    0.0000 O   0  0
    1.5200   -5.8400    0.0000 C   0  0  1  0  0  0
    1.4216   -7.3368    0.0000 C   0  0
    2.7100   -5.1900    0.0000 C   0  0  1  0  0  0
    4.0001   -5.9553    0.0000 O   0  0
    2.7100   -3.2000    0.0000 C   0  0  1  0  0  0
    1.3688   -2.5283    0.0000 C   0  0
    3.9000   -2.3100    0.0000 C   0  0  2  0  0  0
    5.2343   -3.0003    0.0000 O   0  0
    5.3042   -4.4995    0.0000 C   0  0
    4.0412   -5.3088    0.0000 C   0  0
    6.6363   -5.1890    0.0000 O   0  0
    3.9000   -0.7700    0.0000 C   0  0  2  0  0  0
    2.5824   -0.0532    0.0000 C   0  0
    5.0900    0.0000    0.0000 C   0  0  1  0  0  0
    6.3760   -0.7744    0.0000 O   0  0
    6.3479   -2.2742    0.0000 C   0  0
    5.0900    1.6400    0.0000 C   0  0
    6.2800    2.4100    0.0000 C   0  0
    6.2800    3.9400    0.0000 O   0  0
    3.9000    3.9400    0.0000 C   0  0  1  0  0  0
    4.9607    2.8793    0.0000 C   0  0
    3.9000    2.4100    0.0000 O   0  0
    2.7100    1.6400    0.0000 C   0  0
    2.7100    0.0000    0.0000 C   0  0
    4.0276   -0.7168    0.0000 C   0  0
    1.5200   -0.7700    0.0000 C   0  0
    1.5200   -2.2700    0.0000 O   0  0
    0.3300    0.0000    0.0000 C   0  0
   -0.8500   -0.7700    0.0000 C   0  0
   -0.8471   -2.2700    0.0000 O   0  0
    0.3300    1.6400    0.0000 C   0  0
   -0.8500    2.4100    0.0000 C   0  0
   -0.8500    3.9400    0.0000 N   0  0
    1.5200    2.4100    0.0000 C   0  0
    1.5200    3.9400    0.0000 C   0  0
    0.4593    5.0007    0.0000 O   0  0
   -5.7397   -2.2671    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 53 13  1  0
 53 54  2  0
 52 55  1  0
 55 56  1  0
 56 12  1  0
 56 57  2  3
 57  8  1  0
 55 58  2  0
 58 47  1  0
 58 59  1  0
 59 44  1  0
 59 60  2  0
 17 61  1  0
M  END
> <name>
CCI_2022

> <id>
31446

> <plate>
HYCPK24635

> <well>
L8

> <supplier_cmpd_name>
Rifabutin

> <ctcr_id>
5092

> <supplier_cmpd_id>
HY-17025

> <smiles>
CCC(C)N1CCC2(CC1)NC3=C4NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=N2)c6C5=O)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw-1109,Rifabutin}

> <pdid>
PD006373

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{23874514}

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.3053    4.8144    0.0000 C   0  0
    0.0000    4.0753    0.0000 C   0  0  1  0  0  0
   -1.2735    4.8394    0.0000 C   0  0
   -2.5641    4.0923    0.0000 C   0  0
   -3.8206    4.8394    0.0000 C   0  0
   -5.1281    4.0923    0.0000 C   0  0  1  0  0  0
   -5.8234    5.4214    0.0000 C   0  0
   -6.5884    3.3961    0.0000 O   0  0
   -5.1451    2.6150    0.0000 C   0  0  1  0  0  0
   -3.8206    1.8679    0.0000 C   0  0
   -3.8546    0.3736    0.0000 C   0  0  2  0  0  0
   -2.5810   -0.3566    0.0000 O   0  0
   -2.5810   -1.8339    0.0000 C   0  0
   -3.8805   -2.5831    0.0000 O   0  0
   -1.2905   -2.5810    0.0000 C   0  0
    0.0000   -1.8339    0.0000 C   0  0  2  0  0  0
    1.2995   -2.5831    0.0000 O   0  0
    0.0000   -0.3566    0.0000 C   0  0
    0.0375    1.1429    0.0000 C   0  0
   -1.2823   -1.1348    0.0000 C   0  0
    1.2735    0.3736    0.0000 C   0  0
    2.5714   -0.3784    0.0000 O   0  0
    1.2735    1.8509    0.0000 C   0  0  2  0  0  0
    2.5752    2.5963    0.0000 C   0  0
    0.0000    2.5980    0.0000 C   0  0  1  0  0  0
   -1.3016    1.8525    0.0000 O   0  0
   -5.1565   -0.3728    0.0000 C   0  0
   -6.4531    0.3815    0.0000 C   0  0
   -5.1619   -1.8736    0.0000 C   0  0
   -6.4639   -2.6201    0.0000 C   0  0
   -6.6092   -4.1003    0.0000 C   0  0
   -8.0780   -4.4048    0.0000 S   0  0
   -8.8214   -3.1020    0.0000 C   0  0
  -10.3124   -2.9377    0.0000 C   0  0
   -7.8122   -1.9923    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  6
  9  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25  2  1  0
 25 26  1  1
 11 27  1  6
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
31447

> <plate>
HYCPK24642

> <well>
B5

> <supplier_cmpd_name>
Epothilone B

> <ctcr_id>
7458

> <supplier_cmpd_id>
HY-17029

> <smiles>
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)/C(C)=C/c3csc(C)n3

> <pd_targets>
{RORC,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","Nu
clear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"microtubule stabilizing agent","tubulin polymerization inhibitor"}

> <synonyms>
{QC-11859,QC11859,C12154,W-5284,W5284,"150322-43-3 pound not389574-19-0","150322433 pound not389574190",A809247,"Epothilone B",Patupilone,152044-54-7,152044547,"(-)-Epothilone B","()Epothilone B","Epo
 B",EPO906,"EPO 906",EpoB,"EPO 906A",UNII-UEC0H0URSE,UNIIUEC0H0URSE,GNF-PF-193,GNFPF193,"Epothilon B",CHEBI:31550,UEC0H0URSE,"Patupilone (Epothilo",T6075,S1364,"Epothilone B (EPO906, Patupilone)"}

> <pdid>
PD012375

> <targets>
{Microtubule Associated,Antibiotic,Apoptosis,Fungal,Microtubule/Tubulin}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{448013}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   14.4405   -0.0952    0.0000 Cl  0  0
   11.9405   -0.0952    0.0000 Cl  0  0
    9.4398   -3.4951    0.0000 C   0  0
    7.9774   -3.1613    0.0000 N   0  0
    6.9571   -4.2609    0.0000 C   0  0
    5.4947   -3.9271    0.0000 C   0  0
    5.0525   -2.4938    0.0000 N   0  0
    6.0729   -1.3942    0.0000 C   0  0
    7.5353   -1.7280    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
31448

> <plate>
HYCPK24637

> <well>
E18

> <supplier_cmpd_name>
Pirenzepine (dihydrochloride)

> <ctcr_id>
4436

> <supplier_cmpd_id>
HY-17037

> <smiles>
Cl.Cl.CN1CCN(CC1)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24

> <pd_targets>
{LMNA,GMNN,CHRM1,CHRM2,CHRM3,ADORA3,MACHR-A,CHRM4,CHRM5,GPM3,CYP2D6,ARRB1,CYP1A2,ALDH1A1}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,"Small molecule receptor (family A GPCR)","Cytochrome 
P450 family 2","Cytochrome P450 family 1","Monoamine receptor","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Acetylcholine receptor","Adenosine re
ceptor","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","Adenosine receptors","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Disease,Mitotic,"Signaling by GPCR","Biological oxidations","Diseases of signal transduction by growth factor receptors and second messengers","M Phase",
"Mitotic G1 phase and G1/S transition","GPCR ligand binding","Phase I - Functionalization of compounds","Oncogenic MAPK signaling","Mitotic Metaphase and Anaphase","G1/S Transition","Class A/1 (Rhodop
sin-like receptors)","Cytochrome P450 - arranged by substrate type","Signaling by RAS mutants","Ethanol oxidation","Mitotic Anaphase","Activation of the pre-replicative complex","Amine ligand-binding 
receptors","Nucleotide-like (purinergic) receptors",Xenobiotics,"Signaling downstream of RAS mutants","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Adenosine P1 receptors","
CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Pirenzepine dihydrochloride","Pirenzepine hydrochloride",29868-97-1,29868971,Tabe,"Pirenzepine 2HCl",Gastrozepin,"Pirenzepine HCl","Pirenzepine (dihydrochloride)",Pirenzepinehydrochloride,UNII-10YM4
03FLS,UNII10YM403FLS,LS519,10YM403FLS,Bisvanil,Leb,T1542,1501138,Prestw-129,"PIRENZEPINE HYDROCHLORIDE"}

> <pdid>
PD009857

> <targets>
{mAChR}

> <classes>
{antiulcer,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{71405,24883431}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.0973   -2.9998    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 N   0  0
   -5.2059   -5.9988    0.0000 C   0  0
   -5.2089   -7.4988    0.0000 O   0  0
   -6.5036   -5.2465    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18  7  1  0
 18 19  2  0
 19  4  1  0
M  END
> <name>
CCI_2022

> <id>
31449

> <plate>
HYCPK24637

> <well>
M22

> <supplier_cmpd_name>
Agomelatine (hydrochloride)

> <ctcr_id>
16046

> <supplier_cmpd_id>
HY-17038A

> <smiles>
Cl.COc1ccc2cccc(CCNC(=O)C)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"S-20098 hydrochloride",HY-17038A,"Agomelatine (hydrochloride)","Agomelatine (hydrochloride)"}

> <pdid>
PD009296

> <targets>
{5-HT Receptor,Melatonin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 28  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 N   0  0
   -5.2059   -5.9988    0.0000 C   0  0
   -5.2089   -7.4988    0.0000 O   0  0
   -6.5036   -5.2465    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9972   -1.1248    0.0000 O   0  0
    8.9972   -2.6248    0.0000 C   0  0  2  0  0  0
    7.6972   -3.3748    0.0000 C   0  0  1  0  0  0
    7.6972   -4.8748    0.0000 O   0  0
    6.3972   -2.6248    0.0000 C   0  0
    5.0980   -3.3744    0.0000 O   0  0
    6.3972   -1.1248    0.0000 O   0  0
   10.2972   -3.3748    0.0000 C   0  0
   11.5965   -2.6252    0.0000 O   0  0
   10.2972   -4.8748    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 10 17  1  0
 17  6  1  0
 17 18  2  0
 18  3  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
31450

> <plate>
HYCPK24637

> <well>
O14

> <supplier_cmpd_name>
Agomelatine (L(+)-Tartaric acid)

> <ctcr_id>
14766

> <supplier_cmpd_id>
HY-17038B

> <smiles>
COc1ccc2cccc(CCNC(=O)C)c2c1.O[C@H]([C@@H](O)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"S-20098 L(+)-Tartaric acid",HY-17038B,"Agomelatine (L(+)-Tartaric acid)","Agomelatine (L(+)-Tartaric acid)"}

> <pdid>

> <targets>
{5-HT Receptor,Melatonin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 29  0  0  0  0            999 V2000
   16.4904   -0.0057    0.0000 H   0  3
   13.9904   -0.0057    0.0000 H   0  3
   11.4904   -0.0057    0.0000 Cl  0  5
    8.9904   -0.0057    0.0000 Cl  0  5
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -2.6152    7.4995    0.0000 Cl  0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
CCI_2022

> <id>
31451

> <plate>
HYCPK24640

> <well>
D11

> <supplier_cmpd_name>
Cetirizine (dihydrochloride)

> <ctcr_id>
5318

> <supplier_cmpd_id>
HY-17042A

> <smiles>
[H+].[H+].[Cl-].[Cl-].OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <pd_targets>
{HRH1,TEK,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Protease,"Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Protein Kinas
e","Potassium channels","Cysteine protease CA clan","Monoamine receptor","TK protein kinase group","Voltage-gated potassium channel","Cysteine protease C1A family","Histamine receptor","Tyrosine prote
in kinase Tie family"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Catalytic receptors","Voltage-gated ion channels","Histamine receptors","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-
gated potassium channels","Receptor tyrosine kinases (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by GPCR","MAPK family signaling cascades","Cardiac conduction","GPCR ligand binding","MAPK1/MAPK3 signaling","Phase 3 - rapid repolarisation","Cl
ass A/1 (Rhodopsin-like receptors)","RAF/MAP kinase cascade","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Cetirizine dihydrochloride",83881-52-1,83881521,"CETIRIZINE HYDROCHLORIDE",Zyrtec,Reactine,"Cetirizine diHCl",Alerlisin,Virlix,Zirtek,"P 071",P-071,P071,"Cetirizine (dihydrochloride)","83881-52-1 (H
Cl)","83881521 (HCl)",C21H27Cl3N2O3,Zerviate,Cetirigamma,A,S1291,1505371,Prestw-503,"Cetirizine DiHCl"}

> <pdid>
PD003052

> <targets>
{Histamine Receptor}

> <classes>
{H1 antihistamine,Neuronal Signaling,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{55182,44659863,57515953}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   10.0885   -4.5769    0.0000 C   0  0
    9.5757   -3.1673    0.0000 C   0  0
    8.0979   -2.9056    0.0000 O   0  0
    7.5847   -1.4952    0.0000 C   0  0
    8.5494   -0.3466    0.0000 O   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
    1.0157    5.5663    0.0000 Cl  0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 12  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
31452

> <plate>
HYCPK24640

> <well>
D7

> <supplier_cmpd_name>
Loratadine

> <ctcr_id>
2087

> <supplier_cmpd_id>
HY-17043

> <smiles>
CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24

> <pd_targets>
{MAPK1,HRH1,CYP2C19,BLM,NPSR1,KCNH2,KMT2A,MEN1,LMNA,PMP22,TP53,CYP2C9,GMNN,CYP2C8,MAPT,ALOX15,THPO,TSHR,NR1H4,SLC6A15,CYP3A4,HIF1A,CHRM1,CYP2D6,RORC,NR1I2,ABCB1,MTOR,ABCB11,KCNK9,CACNA1C,CACNA1D,CACNA
1F,CACNA1S,HTR2B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator","Other nuclear protein","Unclassified protein","Transcription factor","Other cytosolic protein",Transporter,Kinase,"Family A G protein-
coupled receptor",Protease,"Cytochrome P450","Voltage-gated ion channel",Reader,Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Primary active transporter","Protein Kinase","Small mol
ecule receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Potassium channels",Bromodomain,"Nuclear hormone receptor subfamily 1","SLC superfami
ly of solute carriers","Cytochrome P450 family 3","ATP-binding cassette","Voltage-gated calcium channel","CMGC protein kinase group","Monoamine receptor","Cysteine protease CA clan","Cytochrome P450 f
amily 2C","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","SLC06 neurotransmitter transporter family",
"Cytochrome P450 family 3A","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","ABCB subfamily","Atypical protein kinase group","
Two-pore domain potassium channel","CMGC protein kinase MAPK family","Histamine receptor","Cysteine protease C1A family","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrom
e P450 2C8","Nuclear hormone receptor subfamily 1 group H member 4","Cytochrome P450 3A4","Acetylcholine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Nuclea
r hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family","Serotonin receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Eicosanoid turnover","Nuclear hormone receptors","SL
C superfamily of solute carriers","ATP-binding cassette transporter family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Histamine receptors","CYP2 family: drug metabolising subset","Neuropeptide 
S receptor","Potassium channels",Lipoxygenases,"Glycoprotein hormone receptors","1H. Liver X receptor-like receptors","SLC6 neurotransmitter transporter family","CYP3 family","Acetylcholine receptors 
(muscarinic)","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors","ABCB subfamily",Atypical,"5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","V
oltage-gated potassium channels","Neutral amino acid transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Two P domain potassium channels","ERK subfamily","FRAP subf
amily"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Metabolism,"DNA Repair",Disease,"Muscle contraction","Cell Cycle","Developmental Biology","Neuronal System",Hemostasis,"Transport of small molecules","Cellular r
esponses to external stimuli","Gene expression (Transcription)","Metabolism of proteins","Innate Immune System","Signaling by GPCR","Biological oxidations","DNA Double-Strand Break Repair","Infectious
 disease","Cardiac conduction",Mitotic,"Nervous system development","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Metabolism of lipids","Platelet activation","signaling and aggrega
tion","SLC-mediated transmembrane transport","Cellular responses to stress","RNA Polymerase II Transcription","Post-translational protein modification","Abacavir transport and metabolism","Potassium C
hannels","Toll-like Receptor Cascades","GPCR ligand binding","Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","Phase 3 - rapid repolarisation","M Phase","EG
R2 and SOX10-mediated initiation of Schwann cell myelination","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Bi
osynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine compounds","
Cellular response to hypoxia","Generic Transcription Pathway",SUMOylation,"Abacavir transmembrane transport","Tandem pore domain potassium channels","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (R
hodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Mitoti
c Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Bile acid and bile sal
t metabolism","Na+/Cl- dependent neurotransmitter transporters","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulatio
n by RUNX3","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP53","TWIK-releated acid-sensitive K+ channel (TASK)","MyD88 cascade initiated on plasma membrane","Amine ligand
-binding receptors",Xenobiotics,"HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","p53-Dependent G1 DNA Damage Respon
se","Activation of the pre-replicative complex","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Synthesis of bile acids and bile salts","Biosynthesis of maresins","RUNX3 Regulate
s Immune Response and Cell Migration","SUMOylation of intracellular receptors","Regulation of TP53 Activity","MAP kinase activation","Histamine receptors","CYP2E1 reactions","Homologous DNA Pairing an
d Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3
-derived protectins and resolvins","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Regulation of TP53 Expre
ssion and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homolog
ous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are i
nactivated"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{loratadine,79794-75-5,79794755,Claritin,Loratidine,Alavert,Clarityn,Lisino,Clarityne,Loracert,Loradex,Bonalerg,Claritine,Fristamin,Histaloran,Lertamine,Lorastine,Civeran,Loranox,Versal,"Sch 29851",An
hissen,Sch-29851,Sch29851,UNII-7AJO3BO7QN,UNII7AJO3BO7QN,MFCD00672869,C22H23Cl,T1097,S1358,SAM001246987,1503712,Prestw-1432,Loratadine,CPD000058255,LORATADINE}

> <pdid>
PD000883

> <targets>
{Histamine Receptor,Influenza Virus}

> <classes>
{H1 antihistamine,Neuronal Signaling,Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{3957}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    8.9127   -0.4902    0.0000 N   0  0
    8.3026    0.8801    0.0000 C   0  0
    6.8108    0.7233    0.0000 N   0  0
    6.4994   -0.7432    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 12  8  2  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
31453

> <plate>
HYCPK24643

> <well>
H6

> <supplier_cmpd_name>
Duvelisib

> <ctcr_id>
2672

> <supplier_cmpd_id>
HY-17044

> <smiles>
CC(Nc1ncnc2nc[nH]c12)C3=Cc4cccc(Cl)c4C(=O)N3c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{"PI145 (INK1197",IPI-145;INK1197,IPI145;INK1197,8-chloro-2-phenyl-3-((1S)-1-(7H-purin-6-ylamino)ethyl)isoquinolin-1-one,8chloro2phenyl3((1S)1(7Hpurin6ylamino)ethyl)isoquinolin1one,"Duvelisib R enanti
omer","Duvelisib, INK-1197","Duvelisib, INK1197",SCHEMBL153544,CHEMBL3969872,SCHEMBL19457406,SCHEMBL20580106,HMS3652L16,HMS3748K21,1261590-48-0,1261590480,AKOS0,T1988,S7028,Duvelisib,"IPI-145 (INK1197
)"}

> <pdid>
PD056013

> <targets>
{PI3K}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{58008990}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -6.1706   -4.0096    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 O   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 O   0  0
    2.2139   -4.7107    0.0000 O   0  0
    2.6608   -6.1435    0.0000 C   0  0
    4.1240   -6.4736    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 20 21  1  6
 22 20  1  6
 22 11  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26  7  1  0
 26 10  1  0
 26 27  1  6
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
31454

> <plate>
HYCPK24639

> <well>
F4

> <supplier_cmpd_name>
Loteprednol Etabonate

> <ctcr_id>
4428

> <supplier_cmpd_id>
HY-17358

> <smiles>
CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)OCCl

> <pd_targets>
{ABCC3,ABCB11,NR3C1}

> <pathway_gtopdb>
{Transporter,"Transcription factor","Primary active transporter","Nuclear receptor","ATP-binding cassette","Nuclear hormone receptor subfamily 3","ABCC subfamily","ABCB subfamily","Nuclear hormone rec
eptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCC subfamily","ABCB subfamily","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of steroids","Generic Transcription Pathway","Bile acid and bile salt metabolism","FO
XO-mediated transcription","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of b
ile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist","phospholipase inhibitor"}

> <synonyms>
{"Loteprednol etabonate",Lotemax,Alrex,82034-46-6,82034466,HGP-1,HGP1,Inveltys,P-5604,P5604,CDDD-5604,CDDD5604,UNII-YEH1EZ96K6,UNIIYEH1EZ96K6,CHEBI:31784,"CDDD 5604",YEH1EZ96K6,DSSTox_CID_26468,DSSTox
CID26468,DSSTox-CID-26468,"DSSTox CID 26468",DSSTox_RID_81641,DSSToxRID81641,DSSTox-RID-81641,"DSSTox RID 81641",DSSTox_GSID_46468,DSSToxGSID46468,DSSTox-GSID-46468,"DSSTox GSID 46468",Loterox,Locort,
"Lotemax (TN)","Loteprednol etab",T0181,SAM001246630,CPD000469178}

> <pdid>
PD003115

> <targets>
{Antibiotic,Bacterial,Glucocorticoid Receptor}

> <classes>
{Anti-infection,GPCR/G Protein}

> <pubchem_cids>
{444025}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.2534    2.1858    0.0000 O   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -6.3629   -0.7616    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
31455

> <plate>
HYCPK24645

> <well>
I17

> <supplier_cmpd_name>
Deferasirox

> <ctcr_id>
5516

> <supplier_cmpd_id>
HY-17359

> <smiles>
OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O

> <pd_targets>
{SCN5A,ABCC4,ABCB11,KCND3}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Voltage-gated ion channel","Primary active transporter","Voltage-gated sodium channel","ATP-binding cassette","Potassium channels","ABCC subfamily","ABCB subfamily","Voltag
e-gated potassium channel"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","ATP-binding cassette transporter family","Voltage-gated sodium channels","ABCC subfamily","ABCB subfamily","Potassium channels","Voltage-gate
d potassium channels"}

> <pathway_reactome>
{"Developmental Biology",Hemostasis,Metabolism,"Muscle contraction","Nervous system development","Platelet activation","signaling and aggregation","Metabolism of lipids","Cardiac conduction","Axon gui
dance","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Phase 1 - inactivation of fast Na+ channels","L1CAM interactions","Platelet degranulation","Bile acid and bile salt meta
bolism","Interaction between L1 and Ankyrins","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{201530-41-8,Exjade,"ICL 670",ICL670A,"ICL 670A",ICL-670A,ICL-670,ICL670,Deferasiroxum,"Deferasiroxum (INN-Latin)","4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid",UNII-V8G4MOF2V9,CGP-
72670,"Deferasirox (Exjade)",CHEBI:49005,"4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid","Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-",V8G4MOF2V9,"4-(3,5-Bis(2-h
ydroxyphenyl)-1,2,4-triazol-1-yl)benzoic acid",C21H15N3O4,NCGC00181754-01,DSSTox_CID_28522,DSSTox_RID_82794,DSSTox_GSID_48596,1044764-54-6,Jadenu,SMR002544689,CAS-201530-41-8,"Deferasirox (USAN:INN:JA
N)","Jadenu Sprinkle","HSDB 7844","Exjade (TN)","Jadenu (TN)",PubChem20503,"Deferasirox, ICL670",SCHEMBL61756,SCHEMBL62042,MLS003915634,MLS006010080,"Deferasirox (JAN/USAN/INN)",CHEMBL550348,SCHEMBL10
71867,DTXSID1048596,"4-(3,5-bis(2-hydroxyphenyl)",HMS3655A04,BCP05341,EX-A4091,ZINC1481815,Tox21_112926,BDBM50088376,MFCD09751362,MFCD09951804,s1712,ZINC14880008,AKOS015855839,AKOS015902587,AKOS025312
553,Tox21_112926_1,ZINC100022643,ZINC100504305,ZINC100504309,AC-8972,BCP9000594,CCG-268337,CS-0901,DB01609,KE-0220,SB18926,NCGC00263572-01,AK544293,HY-17359,"Deferasirox 100 microg/mL in Acetonitrile"
,AB0020007,AB0073018,FT-0601564,FT-0665569,SW219752-1,V0697,D03669,W-5422,AB01565800_02,530D418,A814288,SR-01000931971,J-013060,Q5251502,SR-01000931971-2,F0001-2380,"4-(3,5-Bis(2-hydroxyphenyl)-(1,2,4
)triazol-1-yl)benzoic acid",T1457,S1712,Deferasirox}

> <pdid>
PD000116

> <targets>
{Others,Bacterial,Ferroptosis}

> <classes>
{Others,Anti-infection,Apoptosis}

> <pubchem_cids>
{214348}

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 O   0  0
    9.0992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
31456

> <plate>
HYCPK24643

> <well>
E15

> <supplier_cmpd_name>
Dimethyl fumarate

> <ctcr_id>
2157

> <supplier_cmpd_id>
HY-17363

> <smiles>
COC(=O)C=CC(=O)OC

> <pd_targets>
{KEAP1,NFE2L2,NLRP3}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Kelch-like proteins","Catalytic receptors","Pattern recognition receptors","NOD-like receptor family"}

> <pathway_reactome>
{"Immune System",Disease,"Adaptive Immune System","Infectious disease","Class I MHC mediated antigen processing & presentation","Leishmania infection","Antigen processing: Ubiquitination & Proteasome 
degradation","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
{KEAP1}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{"dimethyl but-2-enedioate","dimethyl but2enedioate","2-Butenedioic acid, dimethyl ester","2Butenedioic acid, dimethyl ester",23055-10-9,23055109,"2-Butenedioic acid (2E)-, 1,4-dimethyl ester","2Buten
edioic acid (2E), 1,4dimethyl ester","1,4-dimethyl but-2-enedioate","1,4dimethyl but2enedioate",bis(methoxycarbonyl)ethene,ACMC-209n3t,ACMC209n3t,ACMC-209n3u,ACMC209n3u,CHEMBL3181998,HMS3656G20,HMS386
7L13,23057-98-,2305798,T0492,S2586,"Dimethyl fumarate","Dimethyl Fumarate"}

> <pdid>
PD000183

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12215}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 N   0  0
   -4.6581    2.9476    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
CCI_2022

> <id>
31457

> <plate>
HYCPK24638

> <well>
L7

> <supplier_cmpd_name>
Temozolomide

> <ctcr_id>
5602

> <supplier_cmpd_id>
HY-17364

> <smiles>
CN1N=Nc2n(cnc2C(N)=O)C1=O

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{MGMT}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{temozolomide,85622-93-1,85622931,Methazolastone,Temodal,Temodar,Temozolamide,"3-methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide","3methyl4oxo3,4dihydroimidazo(5,1d)(1,2,3,5)tet
razine8carboxamide","Temozolomidum (Latin)","Sch 52365","Temozolodida (Spanish)",Temozolomidum,"CCRG 81045",CCRG-81045,CCRG81045,T1178,362856,S1237,SAM001246636,Prestw-1183,"NSC 362856",Temozolomide,C
PD000466338}

> <pdid>
PD001314

> <targets>
{Apoptosis,Autophagy,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5394}

$$$$
CCI_2022
  SciTegic11012413012D

 56 57  0  0  1  0            999 V2000
    6.4956    5.2510    0.0000 C   0  0
    6.4951    3.7510    0.0000 O   0  0
    5.1956    3.0002    0.0000 C   0  0
    3.8965    3.7502    0.0000 O   0  0
    5.1951    1.4994    0.0000 N   0  0
    3.8956    0.7486    0.0000 C   0  0  2  0  0  0
    3.8951   -0.7523    0.0000 C   0  0
    5.1942   -1.5023    0.0000 O   0  0
    2.5956   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2934   -3.7508    0.0000 C   0  0
   -0.0049   -2.9977    0.0000 C   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2611    0.0000 C   0  0
    3.8826   -9.7611    0.0000 C   0  0
    2.5814  -10.5075    0.0000 C   0  0
    1.2845   -9.7538    0.0000 C   0  0
    1.2888   -8.2538    0.0000 C   0  0
    2.5899   -7.5075    0.0000 C   0  0
   -0.0173  -10.5005    0.0000 C   0  0
   -0.0240  -12.0005    0.0000 C   0  0
   -1.3263  -12.7448    0.0000 C   0  0
   -2.6220  -11.9891    0.0000 C   0  0
   -2.6154  -10.4891    0.0000 C   0  0
   -1.3131   -9.7448    0.0000 N   0  0
    6.4920   -5.2654    0.0000 N   0  0
    7.7894   -6.0199    0.0000 C   0  0
    7.7842   -7.5199    0.0000 O   0  0
    9.0920   -5.2745    0.0000 C   0  0  1  0  0  0
   10.3893   -6.0290    0.0000 N   0  0
   11.6919   -5.2835    0.0000 C   0  0
   11.6972   -3.7835    0.0000 O   0  0
   12.9893   -6.0380    0.0000 O   0  0
   14.2912   -5.2930    0.0000 C   0  0
    9.1003   -3.7737    0.0000 C   0  0
   10.4030   -3.0300    0.0000 C   0  0
    9.1079   -2.2737    0.0000 C   0  0
    7.8052   -3.0169    0.0000 C   0  0
    2.5943    1.4963    0.0000 C   0  0
    1.2963    0.7445    0.0000 C   0  0
    1.2941    2.2443    0.0000 C   0  0
    2.5917    2.9963    0.0000 C   0  0
   18.0919   -4.1317    0.0000 O   0  0
   18.0919   -5.6317    0.0000 S   0  0
   18.0919   -7.1317    0.0000 O   0  0
   16.7926   -6.3812    0.0000 O   0  0
   19.3912   -6.3812    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 21 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
  6 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 53 56  2  0
M  END
> <name>
CCI_2022

> <id>
31458

> <plate>
HYCPK24644

> <well>
G15

> <supplier_cmpd_name>
Atazanavir (sulfate)

> <ctcr_id>
7136

> <supplier_cmpd_id>
HY-17367A

> <smiles>
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O[S](O)(=O)=O

> <pd_targets>
{PROTEASE,"HIV-1 PROTEASE",UGT1A1,POL,SLCO2B1,SLCO1B3,SLCO1B1,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,Protease,Transferase,Hydrolase,"Electrochemical transporter","Primary active transporter","Cysteine protease","Aspartic protease","SLC superfamily of solute 
carriers","ATP-binding cassette","Cysteine protease PAC clan","Aspartic protease AA clan","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Cysteine protease C3A subfami
ly","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"UDP glucuronosyltransferases (UGT)","SLC superfamily of solute carriers","ATP-binding cassette transporter family","SLCO family of organic anion transporting polypeptides","ABCB
 subfamily"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Diseases of metabolism","SLC-mediated transmembrane transport","Metabolism of lipids","Abacavir transport and metabolism","Metabolic disorders of bi
ological oxidation enzymes","Transport of vitamins",nucleosides,"and related molecules","Metabolism of steroids","Abacavir transmembrane transport","Defective UGT1A1 causes hyperbilirubinemia","Transp
ort of organic anions","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{Reyataz,CHEBI:31243,"Atazanavir sulfate",229975-97-7,229975977,"Atazanavir sulphate","Atazanavir (sulfate)",BMS-232632-05,BMS23263205,UNII-4MT4VIE29P,UNII4MT4VIE29P,"Atazanavir sulfate (BMS-232632-05
)","Atazanavir sulfate (BMS23263205)",4MT4VIE29P,"229975-97-7 (sulfate)","229975977 (sulfate)","Reyataz (TN)","Atazanavir sulfate (USAN)",SMR0,S1457,"Atazanavir Sulfate"}

> <pdid>
PD009825

> <targets>
{HIV Protease,Cytochrome P450,HIV,P-glycoprotein,SARS-CoV}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{25058165,158550}

$$$$
CCI_2022
  SciTegic11012413012D

 15 13  0  0  0  0            999 V2000
   11.4987   -0.7504    0.0000 Pt  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    6.3987    1.1246    0.0000 O   0  5
    6.3987   -0.3754    0.0000 C   0  0
    5.0994   -1.1250    0.0000 O   0  0
    7.6987   -1.1254    0.0000 C   0  0
    7.6987   -2.6254    0.0000 O   0  5
    8.9980   -0.3758    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  3   1   2  10  -1  14  -1
M  END
> <name>
CCI_2022

> <id>
31459

> <plate>
HYCPK24638

> <well>
N20

> <supplier_cmpd_name>
Oxaliplatin

> <ctcr_id>
2136

> <supplier_cmpd_id>
HY-17371

> <smiles>
[Pt++].NC1CCCCC1N.[O-]C(=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3671-39-4,3671394,61913-68-6,61913686,"S-Ropivacaine Mesilate","SRopivacaine Mesilate","cis-1,2-Diaminocyclohexanemalonatoplatinum(II)","cis1,2Diaminocyclohexanemalonatoplatinum(II)","cyclohexane-1,2
-diamine; oxalate; platinum(2+)","cyclohexane1,2diamine; oxalate; platinum(2+)","Platinum, (cis-cyclohexane-1,2-diammine)malonato-","Platinum, (ciscyclohexane1,2diammine)malonato",SCHEMBL965059,Platin
um,(cis-cyclohexane-1,(ciscyclohexane1,2-diammin,2diammin,T0164,S1224,Oxaliplatin}

> <pdid>
PD039104

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{77994}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    2.0225   -1.9610    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0
    1.3949   -1.7454    0.0000 C   0  0
    4.1682   -1.5404    0.0000 C   0  0
    5.1861   -0.4376    0.0000 C   0  0
    6.6496   -0.7666    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  1
  8 13  1  0
 13 14  1  0
  5 14  1  1
  6 15  1  6
 15 16  1  0
 16  3  1  0
  4 17  1  6
 17 18  1  0
 18  2  1  0
  3 19  1  6
  2 20  1  0
 20 21  1  0
 21 22  2  0
M  END
> <name>
CCI_2022

> <id>
31460

> <plate>
HYCPK24634

> <well>
J21

> <supplier_cmpd_name>
Allylestrenol

> <ctcr_id>
11143

> <supplier_cmpd_id>
HY-17375

> <smiles>
O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(=CCCC4)CC3)CC2)CC1)C)CC=C

> <pd_targets>
{PGR,ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recepto
r subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Transcriptional regulation by RUNX1","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
{ESR1,PGR,SLC6A9}

> <broad_moa>
{"steroidal progestin"}

> <synonyms>
{allylestrenol,432-60-0,432600,Gestanin,Gestanon,Gestanol,Orageston,Turinal,Organon,Gestanyn,Allyloestrenol,"Estrenol, allyl-","Estrenol, allyl",17alpha-Allyl-4-estren-17beta-ol,17alphaAllyl4estren17b
etaol,17-allylestr-4-en-17-beta-ol,17allylestr4en17betaol,17alpha-Allylestr-4-en-17beta-ol,17alphaAllylestr4en17betaol,UNII-I47VB5DZ8O,UNIII47VB5DZ8O,I47VB5DZ8O,T2559,Allylestrenol}

> <pdid>
PD000107

> <targets>
{ER,Others}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{235905}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    8.2751   -4.8006    0.0000 O   0  0
    6.9736   -5.5462    0.0000 C   0  0  1  0  0  0
    5.6766   -4.7910    0.0000 C   0  0
    5.6812   -3.2902    0.0000 C   0  0
    4.3895   -2.5380    0.0000 C   0  0  2  0  0  0
    4.0035   -1.0885    0.0000 C   0  0  2  0  0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.9400   -2.9240    0.0000 C   0  0
    2.1718   -4.2123    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.7397    0.2193    0.0000 C   0  0
    4.2416    1.6213    0.0000 C   0  0
    5.2155    2.7621    0.0000 C   0  0
    6.6905    2.4891    0.0000 C   0  0
    7.6644    3.6300    0.0000 O   0  0
    7.1915    1.0753    0.0000 C   0  0
    6.2177   -0.0656    0.0000 C   0  0
    6.9690   -7.0470    0.0000 C   0  0
    5.6687   -7.7950    0.0000 C   0  0
    5.6662   -9.2949    0.0000 C   0  0
    6.9639  -10.0471    0.0000 C   0  0
    6.9614  -11.5471    0.0000 F   0  0
    8.2642   -9.2993    0.0000 C   0  0
    8.2668   -7.7993    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  6 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
CCI_2022

> <id>
31461

> <plate>
HYCPK24643

> <well>
E19

> <supplier_cmpd_name>
Ezetimibe

> <ctcr_id>
4942

> <supplier_cmpd_id>
HY-17376

> <smiles>
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4

> <pd_targets>
{NPSR1,RORC,NPC1L1,ABCB11,SOAT1,ANPEP,LMNA,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Other membrane protein",Transporter,Enzyme,"Other nuclear protein","Family A G protein-coupled receptor","Nuclear receptor","Primary active transporter",Tr
ansferase,Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Metallo protease","Cytochrome P450 family 3","Short peptide recep
tor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Metallo protease MAE clan","Cytochrome P450 family 3A","Neuropeptide receptor","Nuclear hormone receptor subfamily
 1 group F member 3","Metallo protease M1 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Peptidases and proteinases","C
ytochrome P450","Neuropeptide S receptor","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","ABCB subfamily","MA: Metallo (M) Peptidases","CYP3 family","M1: Aminopeptidase 
N"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Digestion and absorption",Metabolism,"Transport of small molecules","Immune System","Cell Cycle","Infectious disease","RNA Polymerase II Transcription","Int
estinal absorption","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Innate Immune System",Mitotic,"Leishmania infection","Generic Transcription Pathway","Intestinal li
pid absorption","Metabolism of steroids","Plasma lipoprotein clearance","Neutrophil degranulation","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and
 survival","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","LDL clearance","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response fa
vouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Mitotic Anaphase","Biosynthesis of maresins","ADORA2B mediated ant
i-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{ANPEP,NPC1L1,SOAT1}

> <broad_moa>
{"cholesterol inhibitor","Niemann-Pick C1-like 1 protein antagonist"}

> <synonyms>
{Ezetimibe,163222-33-1,163222331,Zetia,Ezetrol,Ezedoc,"Sch 58235",SCH-58235,SCH58235,UNII-EOR26LQQ24,UNIIEOR26LQQ24,"Ezetimibe (Zetia)",EOR26LQQ24,CHEBI:49040,DSSTox_CID_24223,DSSToxCID24223,DSSTox-CI
D-24223,"DSSTox CID 24223",DSSTox_RID_80127,DSSToxRID80127,DSSTox-RID-80127,"DSSTox RID 80127",DSSTox_GSID_44223,DSSToxGSID44223,DSSTox-GSID-44223,"DSSTox GSID 44223",Zient,"(-)-Sch 58235","()Sch 5823
5",SMR000466334,CAS-163222-33-1,CAS163222331,SAM001246623,CPD000466334}

> <pdid>
PD000569

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{150311}

$$$$
CCI_2022
  SciTegic11012413012D

 46 48  0  0  1  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.5986   -1.5008    0.0000 C   0  0
    1.2993   -2.2504    0.0000 O   0  0
    3.8971   -2.2516    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
   16.7961    3.7993    0.0000 C   0  0
   16.7961    5.2993    0.0000 C   0  0
   15.4971    6.0493    0.0000 C   0  0
   14.1981    5.2993    0.0000 N   0  0
   14.1981    3.7993    0.0000 C   0  0
   15.4971    3.0493    0.0000 C   0  0
   12.8968    6.0470    0.0000 C   0  0
   12.8941    7.5470    0.0000 O   0  0
   11.5981    5.2947    0.0000 C   0  0
   10.2964    6.0402    0.0000 C   0  0
    9.0000    5.2857    0.0000 N   0  0
    9.0051    3.7857    0.0000 C   0  0
   10.3068    3.0402    0.0000 N   0  0
   11.6032    3.7947    0.0000 C   0  0
   12.9048    3.0491    0.0000 C   0  0
   10.2911    7.5401    0.0000 C   0  0
   18.0771    4.5797    0.0000 C   0  0
   16.7614    2.3190    0.0000 N   0  0
   18.0425    1.5387    0.0000 C   0  0
   18.0072    0.0392    0.0000 C   0  0  2  0  0  0
   19.2883   -0.7411    0.0000 C   0  0
   16.6909   -0.6801    0.0000 N   0  0
   15.4099    0.1002    0.0000 C   0  0
   15.4451    1.5998    0.0000 C   0  0
   16.6559   -2.1806    0.0000 C   0  0  1  0  0  0
   15.3373   -2.8975    0.0000 C   0  0
   14.0567   -2.1148    0.0000 O   0  0
   12.7389   -2.8312    0.0000 C   0  0
   17.9374   -2.9619    0.0000 C   0  0
   17.9046   -4.4616    0.0000 C   0  0
   19.1868   -5.2399    0.0000 C   0  0
   20.5020   -4.5185    0.0000 C   0  0
   20.5349   -3.0189    0.0000 C   0  0
   19.2526   -2.2406    0.0000 C   0  0
   21.7850   -5.2973    0.0000 C   0  0
   21.7531   -6.7969    0.0000 F   0  0
   23.0999   -4.5755    0.0000 F   0  0
   23.0677   -6.0749    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 18 24  1  0
  9 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 30 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 33 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
M  END
> <name>
CCI_2022

> <id>
31462

> <plate>
HYCPK24637

> <well>
L22

> <supplier_cmpd_name>
Vicriviroc (maleate)

> <ctcr_id>
13578

> <supplier_cmpd_id>
HY-17377

> <smiles>
C(=C\C(=O)O)\C(=O)O.C1(CCN(CC1)C(=O)c1c(ncnc1C)C)(C)N1C[C@H](C)N(CC1)[C@@H](COC)c1ccc(cc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vicriviroc maleate",599179-03-0,599179030,"Vicriviroc (maleate)",UNII-EP3QG127N9,UNIIEP3QG127N9,"Vicriviroc maleate (USAN)","Sch 417690",EP3QG127N9,"599179-03-0 (maleate)","599179030 (maleate)",Sch4
17690,"vicriviroc  maleate",MK-4176,MK4176,CHEMBL2107384,EX-A4709,EXA4709,AKOS015924409,CS-1019,CS1019,H,T3435}

> <pdid>

> <targets>
{CCR5,CCR,HIV}

> <classes>
{Immunology/Inflammation,Microbiology&Virology,Anti-infection,GPCR/G Protein}

> <pubchem_cids>
{6451165}

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
   12.7994   -2.2704    0.0000 Cl  0  5
    5.1852    3.0091    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0  2  0  0  0
    7.7988   -1.4819    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5180    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 C   0  0
   -2.5993    1.4590    0.0000 O   0  0
   10.2994   -2.2704    0.0000 H   0  3
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9  3  1  0
  9 10  1  1
  5 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 20  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 12  1  0
 34 17  1  0
 14 35  1  0
 35 36  1  0
 35 37  2  0
M  CHG  2   1  -1  38   1
M  END
> <name>
CCI_2022

> <id>
31463

> <plate>
HYCPK24645

> <well>
G9

> <supplier_cmpd_name>
Idarubicin (hydrochloride)

> <ctcr_id>
2024

> <supplier_cmpd_id>
HY-17381

> <smiles>
[Cl-].C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O.[H+]

> <pd_targets>
{PMP22,SKA,THRB,RECQL,KMT2A,MEN1,KDM4E,BLM,HSF1,ALDH1A1,LMNA,NFO,MAPT,USP2,APEX1,RORC,POLB,HTT,MAPK1,MTOR,TOP2A,CHRM1,HBB,DAF-12,GNAI1,RGS12,STAT6,BRCA1,CYP1A2,HIF1A,ALOX15,TP53,THPO,CYP3A4,NFKB1,TSHR
,NR1H2,S100A4,PAX8}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Kinase,"Nuclear receptor",Reader,Eraser,Oxidoreductase,Hydrolase,Protease
,Isomerase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Lysine demethylase","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Cyst
eine protease CA clan","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prot
ease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRA
P subfamily","Membrane receptor","Secreted protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family
 3","Peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","Acetylcholin
e receptor","Cytochrome P450 1A1","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Peptidases and proteinases","Kinases (EC 2.7.x.x)","DNA topoisomerases","1A. Thyroid hormone receptors","1.14.11.- Histone
 demethylases","CA: Cysteine (C) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"C19: Ubiquitin-s
pecific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily","Other protein targets","G protein-
coupled receptors","Transcription factors","Cytochrome P450","Eicosanoid turnover","Acetylcholine receptors (muscarinic)","STAT transcription factors","CYP1 family",Lipoxygenases,"CYP3 family","Glycop
rotein hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Developmental Biology","Metabolism of proteins","DNA Repair","Cellular responses to external stimuli",Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Ner
vous system development","Post-translational protein modification","DNA Double-Strand Break Repair","Cellular responses to stress","Biological oxidations",Mitotic,"Transmission across Chemical Synapse
s","RNA Polymerase II Transcription","Base Excision Repair","Innate Immune System","EGR2 and SOX10-mediated initiation of Schwann cell myelination",SUMOylation,"Homology Directed Repair","Cellular res
ponse to heat stress","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Resolution of Abasic Sites
 (AP sites)","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SS
A)","HSF1-dependent transactivation","Ethanol oxidation","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Transcriptional r
egulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TL
R5) Cascade","G0 and Early G1","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Attenuation phase","Mitotic Anaphase","Post NMDA receptor activation events","Regu
lation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and C
ell Migration","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Transcription of E2F targets under negative control by DREAM complex","Homologous DNA Pairing
 and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","MAP kinase activation","Presynaptic phase of homolog
ous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs 
are inactivated","Signal Transduction",Hemostasis,Disease,"Signaling by GPCR","Metabolism of lipids","Cell Cycle Checkpoints","Platelet activation","signaling and aggregation","Cytokine Signaling in I
mmune system","Infectious disease","GPCR ligand binding","Neutrophil degranulation","Cytosolic sensors of pathogen-associated DNA","Cellular response to hypoxia","Biosynthesis of specialized proresolv
ing mediators (SPMs)","G1/S DNA Damage Checkpoints","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","STING mediated in
duction of host immune responses","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","p53-Depe
ndent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Leishmania parasite growth and survival","Amine ligand-binding receptors","STAT6-mediated inducti
on of chemokines",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania
 parasite infection","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of
 p53","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"idarubicin hydrochloride","Idarubicin Hcl",57852-57-0,57852570,"57852 57 0",Zavedos,Idamycin,"Idarubicin (hydrochloride)",UNII-5VV3MDU5IE,UNII5VV3MDU5IE,"UNII 5VV3MDU5IE","IMI 30",5VV3MDU5IE,Idarubi
cinhydrochloride,CPD000466355,IMI-30,IMI30,256439,"Idarubicin hydrochloride",SAM001246676}

> <pdid>
PD002710

> <targets>
{Antibiotic,Autophagy,Bacterial,Fungal,Topoisomerase}

> <classes>
{Topoisomerase II Inhibitors,Anti-infection,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{636362}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
31464

> <plate>
HYCPK24640

> <well>
D8

> <supplier_cmpd_name>
Rosiglitazone

> <ctcr_id>
5579

> <supplier_cmpd_id>
HY-17386

> <smiles>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3

> <pd_targets>
{PPARD,TRPC5,PPARA,PPARG,FFAR1,MAOA,CISD2,MAOB,AGTR1A,ABCB11,CISD1,CYP3A4,HSD17B10,KDM4E,HPGD,LMNA,RXRA,RARG,ABCC4,KCNH2,SLC10A1,CA2,TBXAS1,TRPM3,ACSL4}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Membrane receptor",Enzyme,"Unclassified protein",Transporter,"Epigenetic regulator","Other nuclear protein","Nuclear receptor","Voltage-gated ion channel","Famil
y A G protein-coupled receptor",Oxidoreductase,"Primary active transporter","Cytochrome P450",Eraser,"Electrochemical transporter",Lyase,"Nuclear hormone receptor subfamily 1","Transient receptor pote
ntial channel","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 2
","Potassium channels","SLC superfamily of solute carriers","Cytochrome P450 family 5","Nuclear hormone receptor subfamily 1 group C","Lipid-like ligand receptor (family A GPCR)","Short peptide recept
or (family A GPCR)","ABCB subfamily","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B","ABCC subfami
ly","Voltage-gated potassium channel","SLC10 family of sodium-bile acid co-transporters","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor s
ubfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Free fatty acid receptor","Angiotensin receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 2 group
 B member 1","Nuclear hormone receptor subfamily 1 group B member 3","Cytochrome P450 5A1"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","G protein-coupled receptors","Catecholamine turnover","ATP-binding cassette transporter family"
,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","SLC superfamily of solute carriers","Carbonic anhydrases","1C. Peroxisome proliferator-activated receptors","Transient Receptor 
Potential channels","Free fatty acid receptors","Angiotensin receptors","ABCB subfamily","CYP3 family","1.14.11.- Histone demethylases","Prostaglandin synthases","2B. Retinoid X receptors","1B. Retino
ic acid receptors","ABCC subfamily","Potassium channels","SLC10 family of sodium-bile acid co-transporters",CYP5,"CYP7 and CYP8 families","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Gene expression (Transcription)","Cell Cycle",Hemostasis,"Muscle contraction","Transport of small molecules","The citric acid (TCA) cycle and respiratory electron 
transport","Nervous system development","Metabolism of lipids","RNA Polymerase II Transcription","Integration of energy metabolism","Biological oxidations","Metabolism of amino acids and derivatives",
Mitotic,"Platelet activation","signaling and aggregation","Cardiac conduction","O2/CO2 exchange in erythrocytes","Ion channel transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Axon guidanc
e","Metabolism of steroids","Generic Transcription Pathway","Regulation of insulin secretion","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Br
anched-chain amino acid catabolism","M Phase","Response to elevated platelet cytosolic Ca2+","Phase 3 - rapid repolarisation","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing 
channels","Pyruvate metabolism","Netrin-1 signaling","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Free fatty acids regulate insulin secretion","Amin
e Oxidase reactions","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Nuclear Receptor transcription pathway","Platelet degranulation","Cytochr
ome P450 - arranged by substrate type","TRP channels","Regulation of pyruvate dehydrogenase (PDH) complex","Role of second messengers in netrin-1 signaling","Activation of gene expression by SREBF (SR
EBP)","MECP2 regulates transcription factors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of b
ile acids and bile salts","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Mitotic Anaphase","Recycling of bile acids and salts",Eicosanoids,"Intracellular metabolism of fatty acids re
gulates insulin secretion","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bi
le salts via 27-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FFAR1,PPARG,TRPC5,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{rosiglitazone,122320-73-4,122320734,Avandia,"5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(Methyl(pyridin2yl)amino)ethoxy)benzyl)thiazolidine2,4dione",Brl-49653,Brl4
9653,Rosiglizole,"Brl 49653","rosiglitazone (Avandia)",BRL49653,Avandaryl,"TDZ 01",Avandamet,C18H19N3O3S,CHEBI:50122,MFCD0087176,T0334,1504263,Rosiglitazone,ROSIGLITAZONE}

> <pdid>
PD010041

> <targets>
{Autophagy,Ferroptosis,PPAR,TRP Channel}

> <classes>
{antidiabetic,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{77999}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    3.5435   -3.9479    0.0000 C   0  0
    2.2164   -3.2486    0.0000 C   0  0
    2.1581   -1.7535    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0  2  0  0  0
    2.7362   -0.4625    0.0000 C   0  0
    0.8286    0.3661    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -1.5923    3.4797    0.0000 O   0  0
    0.0578    1.2718    0.0000 N   0  0
    0.6359   -0.7900    0.0000 C   0  0  2  0  0  0
   -0.1892   -1.3550    0.0000 N   0  0
    1.2718    0.5973    0.0000 C   0  0
    2.6977    1.7535    0.0000 C   0  0
    3.8345    1.0791    0.0000 C   0  0
    2.5883    3.2495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
 13  7  1  1
 13  3  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17  4  1  0
 16 18  1  0
M  END
> <name>
CCI_2022

> <id>
31465

> <plate>
HYCPK24640

> <well>
D4

> <supplier_cmpd_name>
(-)-Huperzine A

> <ctcr_id>
5122

> <supplier_cmpd_id>
HY-17387

> <smiles>
C/C=C/1[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(=C2)C

> <pd_targets>
{BCHE,ACHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{"Huperzine A","(-)-huperzine A","()huperzine A","(-)-huperazine A","()huperazine A",102518-79-6,102518796,(-)-Selagine,()Selagine,Selagine,"Hup A",CHEMBL395280,Huperzine-A,HuperzineA,CHEBI:78330,UNII
-0111871I23,UNII0111871I23,DSSTox_CID_26038,DSSToxCID26038,DSSTox-CID-26038,"DSSTox CID 26038",DSSTox_RID_81302,DSSToxRID81302,DSSTox-RID-81302,"DSSTox RID 81302",DSSTox_GSID_46038,DSSToxGSID46038,DSS
Tox-GSID-46038,"DSSTox GSID 46038",0111871I23,"Huperizine A","(+)-Huperzine A","(+)Huperzine A",CA,T3026,1505255,"(-)-Huperzine A","HUPERZINE A"}

> <pdid>
PD000542

> <targets>
{}

> <classes>
{anticholinesterase,"cognition enhancer"}

> <pubchem_cids>
{854026}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    3.5435   -3.9479    0.0000 C   0  0
    2.2164   -3.2486    0.0000 C   0  0
    2.1581   -1.7535    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0
    2.7362   -0.4625    0.0000 C   0  0
    0.8286    0.3661    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -1.5923    3.4797    0.0000 O   0  0
    0.0578    1.2718    0.0000 N   0  0
    0.6359   -0.7900    0.0000 C   0  0
   -0.1892   -1.3550    0.0000 N   0  0
    1.2718    0.5973    0.0000 C   0  0
    2.6977    1.7535    0.0000 C   0  0
    3.8345    1.0791    0.0000 C   0  0
    2.5883    3.2495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
  7 13  1  0
 13  3  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17  4  1  0
 16 18  1  0
M  END
> <name>
CCI_2022

> <id>
31466

> <plate>
HYCPK24640

> <well>
H3

> <supplier_cmpd_name>
(±)-Huperzine A

> <ctcr_id>
16090

> <supplier_cmpd_id>
HY-17388

> <smiles>
C\C=C\1/C2CC3=C(C=CC(=O)N3)C1(N)CC(=C2)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17388,"(±)-Huperzine A","(±)-Huperzine A"}

> <pdid>
PD000542

> <targets>
{AChE}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  3
 10 14  1  1
 14 15  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
31467

> <plate>
HYCPK24641

> <well>
F8

> <supplier_cmpd_name>
Genipin

> <ctcr_id>
7216

> <supplier_cmpd_id>
HY-17389

> <smiles>
COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"choleretic agent"}

> <synonyms>
{Genipin,6902-77-8,6902778,UNII-A3V2NE52YG,UNIIA3V2NE52YG,A3V2NE52YG,ST080860,CHEBI:5298,C09780,MFCD00888600,AC1L9CSN,SureCN34249,SCHEMBL34249,MLS006010198,CHEMBL459016,AOB5626,DTXSID30894999,HMS3261H
13,EBD47596,EX-A4263,EXA4263,ZINC1681500,Tox21_500516,Tox21500516,Tox21-500516,"Tox21 500516",AM1140,">=98 (HP",T2210,S2412}

> <pdid>
PD012363

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{442424}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15  9  1  0
M  END
> <name>
CCI_2022

> <id>
31468

> <plate>
HYCPK24636

> <well>
A11

> <supplier_cmpd_name>
Zalcitabine

> <ctcr_id>
5855

> <supplier_cmpd_id>
HY-17392

> <smiles>
NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2

> <pd_targets>
{NFKB1,POL,LMNA,MAPT,ALB,MAPK1,KMT2A,MEN1,CXCR4}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Other nuclear protein","Secreted protein","Epigenetic regulator","Membrane receptor",Hydrolase,Kinase,Reader,"Family A G protein-coupled receptor","Protein Kinase",B
romodomain,"Peptide receptor (family A GPCR)","CMGC protein kinase group","Chemokine receptor","CMGC protein kinase MAPK family","CXC chemokine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Chemokine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK sub
family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Neuronal System",Metabolism,Disease,"Cytokine Signaling in Immune system",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","
Infectious disease","Signaling by Interleukins","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Receptor Cascades","HIV Infection","Inte
rleukin-1 family signaling","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","HIV Life
 Cycle","Interleukin-1 signaling","Mitotic Anaphase","Post NMDA receptor activation events","Recycling of bile acids and salts","MyD88 cascade initiated on plasma membrane","Early Phase of HIV Life Cy
cle","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Binding and entry of HIV virion","Initiation of 
Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{RESTW103,zalcitabine,7481-89-2,7481892,"2',3'-DIDEOXYCYTIDINE","2',3'DIDEOXYCYTIDINE",Dideoxycytidine,ddCyd,HIVID,"Cytidine, 2',3'-dideoxy-","Cytidine, 2',3'dideoxy",ddC,Zalcitibine,"Ro 24-2027/000",
"Ro 242027/000",UNII-6L3XT8CB3I,UNII6L3XT8CB3I,MFCD00012188,CHEMBL853,6L3XT8CB3I,78798-EP2305695A2,78798EP2305695A2,CHEBI:10101,NCGC00090705-08,NCGC0009070508,DSSTox_CID_37,DSSToxCID37,DSSTox-CID-37,"
DSSTox CID 37",T0110,SAM001246779,Prestw-1037,Zalcitabine,CPD000058253}

> <pdid>
PD001308

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
{24066}

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   17.9976   -0.7406    0.0000 H   0  3
   15.4976   -0.7406    0.0000 Cl  0  5
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.3977    0.0159    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   12.9969    0.0208    0.0000 C   0  0
   12.9939    1.5206    0.0000 C   0  0
   11.6937    2.2681    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
31469

> <plate>
HYCPK24636

> <well>
M13

> <supplier_cmpd_name>
Terbinafine hydrochloride

> <ctcr_id>
5596

> <supplier_cmpd_id>
HY-17395

> <smiles>
[H+].[Cl-].CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12

> <pd_targets>
{SQLE,RORC,LMNA,SLC6A2,SIGMAR1,ADRA2A,CYP2D6,ERG1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein",Transporter,"Membrane receptor","Other cytosolic protein",Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Family A G protein-cou
pled receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone recep
tor subfamily 1 group F","SLC06 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Cyt
ochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Lanosterol biosynthesis pathway","Nuclear hormone receptors","SLC superfamily of solute carriers","Sigma receptors","G protein-coupled receptor
s","Cytochrome P450","1F. Retinoic acid-related orphans","SLC6 neurotransmitter transporter family",Adrenoceptors,"CYP2 family: drug metabolising subset","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","Metabolism of lipids","RNA Polymerase II Transcription",Mitotic,"Disorders of transmembrane transporters","Inf
ectious disease","Signaling by GPCR","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway","M Phase","SLC transporter disorders","SARS-CoV Infections","GPCR ligand binding",
"Phase I - Functionalization of compounds","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes ort
hostatic intolerance (OI)","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Activation of gene expression by SREBF (SREBP)","RUN
X3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"Nuclear Envelope (NE) Reassembly",Adrenoceptors,"CYP2E1 reactions","Initiation of Nucl
ear Envelope (NE) Reformation"}

> <broad_targets>
{SQLE}

> <broad_moa>
{"fungal squalene epoxidase inhibitor"}

> <synonyms>
{AKOS026750103,AC-761,AC761,CT0259,"Terbinafine hydrochloride","Terbinafine HCl",78628-80-5,78628805,Lamisil,"Lamisil AT",Terbinafina,Terbinafinum,UNII-012C11ZU6G,UNII012C11ZU6G,Zabel,"Terbinafine (hy
drochloride)",C21H26ClN,CPD000469152,CHEBI:77614,012C11ZU6,SAM001246565,1505392,"TERBINAFINE HYDROCHLORIDE"}

> <pdid>
PD009684

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{50986900,11324905,5282481}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.3977    0.0159    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   12.9969    0.0208    0.0000 C   0  0
   12.9939    1.5206    0.0000 C   0  0
   11.6937    2.2681    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
31470

> <plate>
HYCPK24636

> <well>
K17

> <supplier_cmpd_name>
Terbinafine

> <ctcr_id>
4875

> <supplier_cmpd_id>
HY-17395A

> <smiles>
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12

> <pd_targets>
{SQLE,RORC,LMNA,SLC6A2,SIGMAR1,ADRA2A,CYP2D6,ERG1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein",Transporter,"Membrane receptor","Other cytosolic protein",Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Family A G protein-cou
pled receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone recep
tor subfamily 1 group F","SLC06 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Cyt
ochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Lanosterol biosynthesis pathway","Nuclear hormone receptors","SLC superfamily of solute carriers","Sigma receptors","G protein-coupled receptor
s","Cytochrome P450","1F. Retinoic acid-related orphans","SLC6 neurotransmitter transporter family",Adrenoceptors,"CYP2 family: drug metabolising subset","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","Metabolism of lipids","RNA Polymerase II Transcription",Mitotic,"Disorders of transmembrane transporters","Inf
ectious disease","Signaling by GPCR","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway","M Phase","SLC transporter disorders","SARS-CoV Infections","GPCR ligand binding",
"Phase I - Functionalization of compounds","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes ort
hostatic intolerance (OI)","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Activation of gene expression by SREBF (SREBP)","RUN
X3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"Nuclear Envelope (NE) Reassembly",Adrenoceptors,"CYP2E1 reactions","Initiation of Nucl
ear Envelope (NE) Reformation"}

> <broad_targets>
{SQLE}

> <broad_moa>
{"fungal squalene epoxidase inhibitor"}

> <synonyms>
{Terbinex,"TDT 067","N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine","N,6,6trimethylN(naphthalen1ylmethyl)hept2en4yn1amine","N,6,6-trimethyl-N-(1-naphthalenylmethyl)-1-hept-2-en-4-yna
mine","N,6,6trimethylN(1naphthalenylmethyl)1hept2en4ynamine",CHEMBL3183524,HMS3655A06,HMS3744E09,AKOS030228651,MCULE-7200921281,MCULE7200921281,NCGC00159346-05,NCGC0015934605,AK307954,FT-0601,FT0601,T
1411,T6702,S1725,"Terbinafine hydrochloride",Terbinafine}

> <pdid>
PD009684

> <targets>
{Others,Antibiotic,Bacterial,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{5402}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
CCI_2022

> <id>
31471

> <plate>
HYCPK24638

> <well>
M22

> <supplier_cmpd_name>
Tegafur

> <ctcr_id>
735

> <supplier_cmpd_id>
HY-17400

> <smiles>
FC1=CN([C@H]2CCCO2)C(=O)NC1=O

> <pd_targets>
{RORC,MAPT,LMNA,AMPC,TYMS}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 g
roup F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","2.1.1.- Methyltransferases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"Generic Transcription Pathway","Neurotransmitter re
ceptors and postsynaptic signal transmission","M Phase","Mitotic G1 phase and G1/S transition","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Mitotic Met
aphase and Anaphase","G1/S Transition","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Mitotic Anaphase","G1/S-Specific Transcription","Activation of AMPK 
downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{(R)-Tegafur,(R)Tegafur,37076-68-9,37076689,UNII-5317337V7V,UNII5317337V7V,CHEMBL235993,NSC148958,5317337V7V,"2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-","2,4(1H,3H)Pyrimidin
edione, 5fluoro1(tetrahydro2furanyl), (R)",(R)-Ftorafur,(R)Ftorafur,"Ftorafur, (R)-","Ftorafur, (R)","Tegafur, (R)-","Tegafur, (R)",C8H9FN2O3,5-fluoro-1-((2R)-2-oxolanyl)pyrimidine-2,5fluoro1((2R)2oxo
lanyl)pyrimidine2,T1378,"NSC 148958",Tegafur,"FT 207"}

> <pdid>
PD002985

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{288216}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 20  1  0
 17 28  1  0
 28  8  1  0
 28 12  1  0
M  END
> <name>
CCI_2022

> <id>
31472

> <plate>
HYCPK24641

> <well>
H12

> <supplier_cmpd_name>
Mevastatin

> <ctcr_id>
1927

> <supplier_cmpd_id>
HY-17408

> <smiles>
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12

> <pd_targets>
{HMGCR,MAPK1,NPSR1,SMN1,KMT2A,MEN1,ALDH1A1,FTL,RORC,HTT,MTOR,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Unclassified protein","Transcription factor",Transporter,Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor","Prim
ary active transporter","Protein Kinase","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein",Bromodomain,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","CMGC pro
tein kinase group","Short peptide receptor (family A GPCR)","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","ABCB subfamily","CMGC protein kinase MAPK fam
ily","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Lanosterol biosynthesis pathway","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors","ATP-binding cassette transporter family","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","1F. Retinoic acid-related orphans",Atypical,"ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3'
 kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Metabolism of RNA","Vesicle-mediated transport","Gene expression (Transcription)","Metabolism of lipids","Innate Immune System","Infectious disease","Metabolism of
 non-coding RNA","Biological oxidations","Membrane Trafficking","RNA Polymerase II Transcription","Metabolism of steroids","Toll-like Receptor Cascades","Leishmania infection","snRNP Assembly","Phase 
I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Toll Like Receptor 5 (TLR5) Cascade
","Leishmania parasite growth and survival","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Transcriptional Regul
ation by TP53","Bile acid and bile salt metabolism","Activation of gene expression by SREBF (SREBP)","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania paras
ite infection","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Synthesis of bile acids and bile salts","MAP kinase act
ivation","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/
 Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{compactin,Compactin;ML236B,MLS002702124,NSC281245,84173-29-5,84173295,NCIChal_000002,NCIChal000002,NCIChal-000002,"NCIChal 000002",SCHEMBL7721400,CHEMBL1710493,HMS3372K09,HMS3394P07,"BRL 2485",BRL-24
85,BRL2485,AKOS025149489,NSC-281245,LS-15021,LS15021,NCI60_002287,NCI60002287,NCI60-002287,"NCI60 002287",SMR001565691,FT-0602328,FT0602328,58948-09-7,58948097,T0683,"NSC 281245",Mevastatin}

> <pdid>
PD000447

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2854}

$$$$
CCI_2022
  SciTegic11012413012D

 34 40  0  0  0  0            999 V2000
   -1.7395   -4.1208    0.0000 C   0  0
   -3.1496   -3.6092    0.0000 C   0  0
   -4.3148   -4.5538    0.0000 C   0  0
   -4.6636   -2.7035    0.0000 O   0  0
   -3.7579   -1.4329    0.0000 C   0  0
   -4.7853   -0.4055    0.0000 C   0  0
   -4.3932    1.0003    0.0000 C   0  0
   -5.4383    2.0763    0.0000 O   0  0
   -2.9739    1.3518    0.0000 O   0  0
   -1.9465    0.3109    0.0000 C   0  0
   -2.3521   -1.0814    0.0000 C   0  0
   -1.0544   -0.2839    0.0000 C   0  0
   -1.1084    1.2166    0.0000 C   0  0
    0.1622    2.0141    0.0000 C   0  0
    1.5005    1.2977    0.0000 C   0  0
    1.4394    2.7965    0.0000 C   0  0
    2.7576    2.1088    0.0000 C   0  0
    4.1094    1.3923    0.0000 O   0  0
    4.1634    0.0000    0.0000 C   0  0
    5.5083   -0.6644    0.0000 O   0  0
    2.8793   -0.9057    0.0000 C   0  0
    1.5951   -1.7032    0.0000 O   0  0
    1.5140   -0.2028    0.0000 C   0  0
    0.2568   -1.0003    0.0000 C   0  0
    1.1416   -1.4664    0.0000 C   0  0
    0.3109   -2.5143    0.0000 C   0  0
    1.6363   -3.2166    0.0000 O   0  0
   -0.9598   -3.3118    0.0000 C   0  0
   -2.2980   -2.5954    0.0000 C   0  0
    2.6934    3.6081    0.0000 C   0  0
    3.8630    4.5264    0.0000 C   0  0
    3.3298    5.9284    0.0000 O   0  0
    1.8317    5.8547    0.0000 C   0  0
    1.4388    4.4070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 23 21  1  0
 23 24  1  0
 24 12  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 29 11  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
M  END
> <name>
CCI_2022

> <id>
31473

> <plate>
HYCPK24645

> <well>
K19

> <supplier_cmpd_name>
Limonin

> <ctcr_id>
1644

> <supplier_cmpd_id>
HY-17411

> <smiles>
CC1(C)OC2CC(=O)OCC23C4CCC5(C)C(OC(=O)C6OC56C4(C)C(=O)CC13)c7cocc7

> <pd_targets>
{CYP3A4,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 3A","ABCB subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family","CYP3 family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Abacavir transport and metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Biosynthesis of DHA-derived SPMs"
,"Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{MLS002607979,"Evodia fruit",SMR001526737,"Limonoate D-ring-lactone","Limonoate Dringlactone",3-furyl(tetramethyl)(?)trione,3furyl(tetramethyl)(?)trione,NSC36508,Evodine?,Limone?,"Evodia fruit (TN)","
Evodia fruit (JP15)",MLS006012032,CHEMBL2004366,NSC-36508,NSC407309,AKOS000591711,AKOS024304398,MC,T2728,"NSC 36508",Limonin,LIMONIN}

> <pdid>
PD000435

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{235284}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6276    6.5001    0.0000 N   0  0
    3.1202    6.3434    0.0000 N   0  3
    4.6120    6.1868    0.0000 N   0  5
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0238    7.8689    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14  5  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18  2  1  0
 18 19  2  0
M  CHG  2   9   1  10  -1
M  END
> <name>
CCI_2022

> <id>
31474

> <plate>
HYCPK24645

> <well>
K15

> <supplier_cmpd_name>
Zidovudine

> <ctcr_id>
6679

> <supplier_cmpd_id>
HY-17413

> <smiles>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O

> <pd_targets>
{PMP22,LMNA,BLM,POL,TK1,"REVERSE TRANSCRIPTASE",ALB,PKM,TMK,TERT}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Secreted protein",Hydrolase,Protease,Transferase,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair","Nervous system development",Mitotic,"DNA Double-Strand Break Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Hom
ology Directed Repair","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","N
uclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange",Metabo
lism,"Metabolism of lipids","Metabolism of carbohydrates","Chromosome Maintenance","Mitotic G1 phase and G1/S transition","Metabolism of steroids","Glucose metabolism","Telomere Maintenance","G1/S Tra
nsition","Bile acid and bile salt metabolism",Glycolysis,"Extension of Telomeres","G1/S-Specific Transcription","Recycling of bile acids and salts","Telomere Extension By Telomerase"}

> <broad_targets>
{TERT}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{zidovudine,Azidothymidine,30516-87-1,3'-Azido-3'-deoxythymidine,Retrovir,AZT,"Thymidine, 3'-azido-3'-deoxy-",Zidovudinum,"ZIDOVUDINE (AZT)","Compound S",Trizivir,Zidovudina,"BW A509U",zidovudin,BWA50
9U,ZDV,UNII-4B9XT59T7S,Aztec,BW-A509U,BW-A-509U,MFCD00006536,CHEMBL129,MLS000028548,4B9XT59T7S,CHEBI:10110,3'-Deoxy-3'-azidothymidine,"NSC 602670","Azidothymidine (AZT)",NCGC00023945-05,"Zidovudinum (
Latin)",SMR000058351,"Zidovudina (Spanish)",DSSTox_CID_127,DSSTox_RID_75386,DSSTox_GSID_20127,Propolis+AZT,"3'-Azido-2',3'-Dideoxythymidine",DRG-0004,Retrovir(TM),"AZT & Li & EPO","Retrovir (TN)","CCR
IS 105","Cpd S","Intron A & AZT","HSDB 6515","Racemic Liposomal AZT","Liposomal AZT-SN-1","Liposomal AZT-SN-3","Zidovudine+PRO 140",PC-SOD+AZT,"AZT & srCD4","AZT & rIFN.alpha.2","AZT & rsT4","rIFN-bet
a seron & AZT","3'-Azido-3'-deoxythymidine (AIDS)","AZT & EPO","AZT & GM-CSF","AZT & HPA","AZT & sCD4","AZT & SST",zudovidine,"AZT & Li & GM-CSF","AZT+PRO 140","Met-SDF-1.beta. & AZT","AZT & Li & IL-1
","AZT & Li & IL-6","AZT & IL-1","AZT & IL-2","AZT & IL-6","AZT & Interferon-.alpha.-2","AZT & Concanavalin A (ConA)","AZT & Lymphoblastoid Interferon","AZT & PM-19","Met-SDF-1.beta. & Zidovudine",4lh
m,NSC-602670,"AZT & rsCD4 & rIFN.alpha.A","3'-azido-3'-deoxythymidine, AZT","DS-4152 & AZT","AZT & Colony-stimulating factor 2","AZT & NP (from PHCA or HSA)","1-(3-Azido-2,3-dideoxy-beta-D-ribofuranos
yl)thymine",3''-azido-thymidine,"K7 (P Ti2 W10 O40)","Zidovudine (USAN:USP:INN:BAN:JAN)","Zidovudine & IFNL1","Zidovudine & IFNL2","Zidovudine & IFNL3","Zidovudine (Retrovir)",COMPOUND-S,3&prime;-Azid
o-3&prime;-deoxythymidine,Spectrum_001348,"AZT & CD4(178)-PE 40","AZT & IFN.alpha.","Zidovudine & IL-29","Zidovudine & IL-28A","Zidovudine & IL-28B","AZT & Interleukin 29",Opera_ID_1602,Prestwick3_000
333,Spectrum2_000927,Spectrum3_001507,Spectrum4_000332,Spectrum5_001101,3'azido-3'deoxythymidine,"3'-Azido-3'-deoxythymidine & Erythropoietin","3'-Azido-3'-deoxythymidine & Sho-Saiko-To","Azidothymidi
ne; Zidovudine","Interferon AD + 3'-azido-3'-deoxythymidine","AZT & Interleukin 28A","AZT & Interleukin 28B","3'-Azido-3'-deoxythymidine & Concanavalin A","3'-Azido-3'-deoxythymidine & Interleukin-1",
"3'-Azido-3'-deoxythymidine & Interleukin-2","3'-Azido-3'-deoxythymidine & Interleukin-6",3'-azido3'-deoxythymidine,"AZT & IFNL1","AZT & IFNL2","AZT & IFNL3","AZT & Interferon lambda-1","AZT & Interfe
ron lambda-2","AZT & Interferon lambda-3",3''-Deoxy-3-azidothymidine,BSPBio_000365,BSPBio_003153,KBioGR_000703,KBioSS_001828,MLS001055351,MLS001076358,MLS002153202,MLS002222249,"Zidovudine & Interleuk
in 29",DivK1c_000524,SPECTRUM1502109,3'-deoxy-3'-azido-thymidine,SPBio_000834,"Zidovudine & Interleukin 28A","Zidovudine & Interleukin 28B","AZT & IL-28A","AZT & IL-28B",BPBio1_000403,GTPL4825,"Zidovu
dine (JP17/USP/INN)","3'-Azido-3'-deoxythymidine & Lithium & Erythropoietin","3'-Azido-3'-deoxythymidine & Lithium & Interleukin-1","3'-Azido-3'-deoxythymidine & Lithium & Interleukin-6","3'-Azido-3'-
deoxythymidine & Lymphoblastoid Interferon",DTXSID8020127,SCHEMBL14615088,"SN-1-dipalmitoylglycerophospho-AZT (in a lipid vesicle)","SN-3-dipalmitoylglycerophospho-AZT (in a lipid vesicle)","AZT & IL-
29",HMS501K06,KBio1_000524,KBio2_001828,KBio2_004396,KBio2_006964,KBio3_002653,"3'-Azido-3'-deoxythymidine & Heteropolyoxotungstate PM-19","racemic-dipalmitoylglycerophospho-AZT (in a lipid vesicle)",
3''-Azido-3''-deoxy-thymidine,NINDS_000524,"Zidovudine & Interferon lambda-1","Zidovudine & Interferon lambda-2","Zidovudine & Interferon lambda-3",HMS1921J20,HMS2090G11,HMS2092D06,HMS2096C07,HMS2234K
17,HMS3259H17,HMS3713C07,Pharmakon1600-01502109,ZINC3779042,3''azido-2''3''-dideoxythymidine,Tox21_110062,Tox21_110894,Tox21_202203,Tox21_300578,ANW-26899,BBL033764,BDBM50002692,CCG-39924,CZ0012,NSC75
8185,STK801891,AKOS005622576,AKOS015842610,Tox21_110062_1,"3''-azido-2'',3''-dideoxythymidine",DB00495,MCULE-8664408343,NC00666,NSC-758185,IDI1_000524,NCGC00014918-01,NCGC00023945-03,NCGC00023945-04,N
CGC00023945-06,NCGC00023945-07,NCGC00023945-08,NCGC00023945-09,NCGC00023945-10,NCGC00023945-12,NCGC00023945-13,NCGC00023945-25,NCGC00178237-01,NCGC00178237-02,NCGC00254276-01,NCGC00259752-01,AS-13019,
SBI-0051731.P002,AB0012841,"Propolis & Thymidine, 3'-azido-3'-deoxy-",S2579,SW198799-2,EN300-52518,"3'-Azido-3'-deoxythymidine, >=98 (HPLC)",C07210,D00413,J10271,W-5037,"3'-Azido-3'deoxythymidine & In
terferon .alpha.","3'-Azido-3'-deoxythymidine, >=99.0 (HPLC)",Q198504,SR-01000000098,SR-05000001587,J-700147,SR-01000000098-3,SR-05000001587-1,BRD-K72903603-001-04-6,BRD-K72903603-001-14-5,Z1723414428
,"Zidovudine, European Pharmacopoeia (EP) Reference Standard","3'-Azido-3'-deoxythymidine & Recombinant Interferon-.alpha.-2","Zidovudine, United States Pharmacopeia (USP) Reference Standard","3'-Azid
o-3'-deoxythymidine & CD4-Pseudomonas exotoxin A hybrid","Beta interferon(rIFN-beta seron) & 3'-Azido-3'-deoxythymidine(AZT)","Lecithinized superoxide dismutase & Thymidine, 3'-azido-3'-deoxy-","3'-Az
ido-2',3'-dideoxythymidine & sCD4(soluble recombinant protein)","Sulfated polysaccharide-peptidoglycan DS-4152 & 3'-Azido-3'-deoxythymidine","Thymidine, 3'-azido-3'-deoxy- & PRO 140 (Anti-CCR5 monoclo
nal antibody)","Zidovudine, Pharmaceutical Secondary Standard; Certified Reference Material","4-(4-Azido-5-hydroxy-tetrahydro-furan-2-yl)-5-methyl-3H-pyrazine-2,6-dione",146426-54-2,T1416,SAM002548971
,1502109,Prestw-333,Zidovudine,CPD000058351,"Zidovudine, AZT"}

> <pdid>
PD001380

> <targets>
{CRISPR/Cas9,HIV}

> <classes>
{RT transferase inhibitor,antiviral,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{35370}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 10  1  0
M  END
> <name>
CCI_2022

> <id>
31475

> <plate>
HYCPK24635

> <well>
B12

> <supplier_cmpd_name>
Emtricitabine

> <ctcr_id>
7394

> <supplier_cmpd_id>
HY-17427

> <smiles>
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2

> <pd_targets>
{ALB,POL}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Emtricitabine,143491-57-0,143491570,Emtriva,Coviracil,(-)-FTC,()FTC,524W91,BW-524W91,BW524W91,Racivir,(-)-2'-Deoxy-5-fluoro-3'-thiacytidine,()2'Deoxy5fluoro3'thiacytidine,UNII-G70B4ETF4S,UNIIG70B4ETF
4S,"BW 524W91",143491-54-7,143491547,"(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine","()beta2',3'dideoxy5fluoro3'thiacytidine",CHEBI:31536,FTC-(-),FTC(),FTC,5-Fluoro-1,5Fluoro1,T6214,S1704}

> <pdid>
PD009667

> <targets>
{"Reverse Transcriptase"}

> <classes>
{}

> <pubchem_cids>
{60877}

$$$$
CCI_2022
  SciTegic11012413012D

 28 28  0  0  1  0            999 V2000
    8.9094   -0.7490    0.0000 Cl  0  5
    3.8976   -0.7465    0.0000 O   0  0
    2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
    2.6028   -2.9995    0.0000 C   0  0  1  0  0  0
    1.3063   -3.7540    0.0000 C   0  0
    1.3113   -5.2539    0.0000 C   0  0
    2.6128   -5.9996    0.0000 C   0  0
    3.9094   -5.2452    0.0000 C   0  0
    3.9043   -3.7453    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1973   -1.4988    0.0000 F   0  0
   -3.8974    0.7504    0.0000 F   0  0
   -5.1965    0.0010    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
    6.4094   -0.7490    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  CHG  2   1  -1  28   1
M  END
> <name>
CCI_2022

> <id>
31476

> <plate>
HYCPK24643

> <well>
E11

> <supplier_cmpd_name>
Mefloquine (hydrochloride)

> <ctcr_id>
7042

> <supplier_cmpd_id>
HY-17437A

> <smiles>
[Cl-].O[C@H]([C@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F.[H+]

> <pd_targets>
{KCNH2,TSHR,PFMRK,REP,KDM4E,TP53,CYP2D6,LMNA,CYP1A2,ADORA1,ADORA2A,HTT,FFP,CYP3A4,GLRA1,CYP2C19,AMPC}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,"Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein","Voltage-gated ion channel","Family A G protein-coupled receptor"
,Kinase,Transferase,Eraser,"Cytochrome P450","Ligand-gated ion channel",Hydrolase,"Potassium channels","Peptide receptor (family A GPCR)","Protein Kinase","Lysine demethylase","Cytochrome P450 family 
2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Glycine receptor","Voltage-gated potassium channel","Glycohormone receptor","CMGC protein kinase gro
up","Jumonji domain-containing","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2C","CMGC protein
 kinase CDK family","Cytochrome P450 2D6","Cytochrome P450 1A1","Adenosine receptor","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Enzymes,"Voltage-gated ion channels","G protein-coupled receptors","Anti-infective targets","Chromatin modifying enzymes","Cytochrome P450","Ligand-ga
ted ion channels","Potassium channels","Glycoprotein hormone receptors","Viral protein targets","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","CYP1 family","Adenosine recept
ors","CYP3 family","Glycine receptors","Voltage-gated potassium channels","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Neuronal System","Cardiac conduction","Infectious disease","Cell Cycle Checkpoints","Biol
ogical oxidations",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Phase 3 - rapid repolarisation","Leishmania infection",
"SARS-CoV Infections","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Generic Transcription Pathway","Biosynthesis of specialized proresolving
 mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","SARS-CoV-2 Infection","p53-Dependent G1/S DNA damage checkpoint","Cytoch
rome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derive
d SPMs","Anti-inflammatory response favouring Leishmania parasite infection","SARS-CoV-2 Genome Replication and Transcription","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Mitotic Anaphase","SA
RS-CoV-1 Genome Replication and Transcription","Nucleotide-like (purinergic) receptors","Regulation of MECP2 expression and activity","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cyt
okines production","Replication of the SARS-CoV-2 genome","Stabilization of p53","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","Adenosine P1 receptors","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist","hemoglobin antagonist"}

> <synonyms>
{"Mefloquine hydrochloride","Mefloquine HCL",51773-92-3,51773923,Mephaquin,"Mefloquine (hydrochloride)",UNII-326VC85GV6,UNII326VC85GV6,326VC85GV6,"Ro 21-5998/001","Ro 215998/001",DSSTox_CID_27796,DSST
oxCID27796,DSSTox-CID-27796,"DSSTox CID 27796",DSSTox_RID_82568,DSSToxRID82568,DSSTox-RID-82568,"DSSTox RID 82568",DSSTox_GSID_47819,DSSToxGSID47819,DSSTox-GSID-47819,"DSSTox GSID 47819",Loriam,51742-
86-0,51742860,MLS001332559,"WR 142",T0860,SAM002699894,CPD000875233}

> <pdid>
PD010082

> <targets>
{Autophagy,Parasite,Potassium Channel,Reactive Oxygen Species,SARS-CoV}

> <classes>
{Anti-infection,Autophagy,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{65329}

$$$$
CCI_2022
  SciTegic11012413012D

 54 58  0  0  1  0            999 V2000
   11.6868    5.2700    0.0000 C   0  0
   11.6916    3.7700    0.0000 C   0  0
   10.3948    3.0146    0.0000 C   0  0  2  0  0  0
   10.3980    1.5137    0.0000 C   0  0  1  0  0  0
   11.6971    0.7638    0.0000 C   0  0
   11.6972   -0.7362    0.0000 C   0  0
   10.3982   -1.4863    0.0000 C   0  0  2  0  0  0
   10.3983   -2.9863    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0  1  0  0  0
    9.0990    0.7637    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0  1  0  0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6060   -2.9986    0.0000 C   0  0
    3.9075   -3.7444    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.7042    2.8783    0.0000 O   0  0
   -0.0458    4.1773    0.0000 C   0  0  2  0  0  0
    1.1677    5.1286    0.0000 C   0  0
    0.7042    6.5552    0.0000 C   0  0
   -0.7958    6.5551    0.0000 C   0  0  2  0  0  0
   -0.1652    7.9162    0.0000 C   0  0
   -1.2593    5.1286    0.0000 O   0  0
   -2.2445    6.8936    0.0000 C   0  0  1  0  0  0
   -3.2704    5.7992    0.0000 C   0  0
   -4.7310    6.1404    0.0000 C   0  0
   -5.1658    7.5760    0.0000 C   0  0  2  0  0  0
   -5.5654    9.0218    0.0000 O   0  0
   -6.1514    6.4713    0.0000 C   0  0
   -5.7172    5.0356    0.0000 C   0  0
   -4.1400    8.6704    0.0000 C   0  0  2  0  0  0
   -4.5748   10.1060    0.0000 C   0  0
   -2.6793    8.3292    0.0000 O   0  0
   -1.5458    4.1773    0.0000 C   0  0  2  0  0  0
   -2.2958    5.4763    0.0000 O   0  0
   -2.2958    2.8783    0.0000 C   0  0
   -1.5458    1.5792    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    9.0939    3.7631    0.0000 C   0  0
    7.7962    3.0107    0.0000 O   0  0
    9.0907    5.2639    0.0000 O   0  0
    7.7906    6.0119    0.0000 Na  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
 10  4  1  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  6
 20 21  1  0
 19 22  1  0
 22 23  1  6
 24 23  1  1
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  6
 39 41  1  0
 41 32  1  0
 26 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  2  3
 45 24  1  0
 24 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 22  1  0
 49 50  1  1
  3 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
M  END
> <name>
CCI_2022

> <id>
31477

> <plate>
HYCPK24645

> <well>
H14

> <supplier_cmpd_name>
Salinomycin (sodium salt)

> <ctcr_id>
15807

> <supplier_cmpd_id>
HY-17439

> <smiles>
CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Salinomycin sodium","Sodium salinomycin",HY-17439,"Salinomycin (sodium salt)","Salinomycin (sodium salt)"}

> <pdid>

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial,Wnt,²-catenin}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    8.7657    0.7508    0.0000 Br  0  5
   -2.4932   -2.7883    0.0000 C   0  0
   -2.1940   -3.7425    0.0000 C   0  0
   -3.2095   -4.8465    0.0000 O   0  0
   -0.7292   -4.0692    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -2.5988    6.0004    0.0000 N   0  0
   -3.8991    5.2525    0.0000 C   0  0
   -5.1969    6.0045    0.0000 C   0  0
   -5.1946    7.5045    0.0000 O   0  0
   -3.8944    8.2525    0.0000 C   0  0
   -2.5965    7.5004    0.0000 C   0  0
    2.5192   -4.4342    0.0000 N   0  3
    1.0588   -4.5290    0.0000 C   0  0
    0.7400   -5.9948    0.0000 C   0  0
    2.0355   -6.7509    0.0000 C   0  0
    3.1550   -5.7524    0.0000 C   0  0
    4.0201   -4.4415    0.0000 C   0  0
    4.7649   -5.7445    0.0000 C   0  0
    6.2649   -5.7518    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  6
 19 21  1  0
 21 10  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24  9  1  0
 24 25  1  6
 17 26  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
  7 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
M  CHG  2   1  -1  32   1
M  END
> <name>
CCI_2022

> <id>
31478

> <plate>
HYCPK24635

> <well>
M8

> <supplier_cmpd_name>
Rocuronium (Bromide)

> <ctcr_id>
7113

> <supplier_cmpd_id>
HY-17440

> <smiles>
[Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CCCC6)CC=C

> <pd_targets>
{CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2,CHRM2,HTR3A}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Ligand-gated ion channel","Family A G protein-coupled receptor","Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","5HT3 receptor","Nicoti
nic acetylcholine receptor alpha subunit","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","G protein-coupled receptors","Nicotinic acetylcholine receptors","Acetylcholine receptors (muscarinic)","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Transmission across Chemical Synapses","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Acetylchol
ine binding and downstream events","Class A/1 (Rhodopsin-like receptors)","Postsynaptic nicotinic acetylcholine receptors","Amine ligand-binding receptors","Highly calcium permeable postsynaptic nicot
inic acetylcholine receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM2,CHRNA2,HTR3A}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"ROCURONIUM BROMIDE",119302-91-9,119302919,Zemuron,Esmeron,"Rocuronium (Bromide)",UNII-I65MW4OFHZ,UNIII65MW4OFHZ,"ORG 9426",Org-9426,Org9426,CHEBI:8885,I65MW4OFHZ,"Rocuronium hydrobromide",NCGC001674
33-01,NCGC0016743301,org9426,Eslax,RocuroniumBromide,"Rocuroium Bromide","Zemuron (TN)",BROMOROC,S1397,"Rocuronium Bromide"}

> <pdid>
PD010055

> <targets>
{AChR,Others}

> <classes>
{Neuronal Signaling,Others}

> <pubchem_cids>
{441351}

$$$$
CCI_2022
  SciTegic11012413012D

 51 53  0  0  1  0            999 V2000
   -1.3072   -2.8927    0.0000 C   0  0  1  0  0  0
   -0.1547   -3.8529    0.0000 C   0  0  1  0  0  0
   -0.4100   -5.3311    0.0000 C   0  0  2  0  0  0
   -1.8178   -5.8490    0.0000 C   0  0
   -2.9702   -4.8888    0.0000 C   0  0  2  0  0  0
   -2.7149   -3.4107    0.0000 O   0  0
   -4.3780   -5.4068    0.0000 C   0  0
    0.7450   -6.2894    0.0000 N   0  0
    0.4937   -7.7682    0.0000 C   0  0
    2.1515   -5.7681    0.0000 C   0  0
    1.2530   -3.3350    0.0000 O   0  0
   -1.0487   -1.4143    0.0000 O   0  0
    0.3504   -0.9017    0.0000 C   0  0  2  0  0  0
    2.0850   -1.8666    0.0000 C   0  0  2  0  0  0
    3.0501   -0.7172    0.0000 C   0  0  1  0  0  0
    4.5282   -0.9774    0.0000 C   0  0  2  0  0  0
    5.4933    0.1720    0.0000 C   0  0
    5.1513    1.1117    0.0000 O   0  0
    6.9714   -0.0881    0.0000 O   0  0
    7.9365    1.0613    0.0000 C   0  0  1  0  0  0
    7.4235    2.4708    0.0000 C   0  0  2  0  0  0
    5.9454    2.7310    0.0000 C   0  0  1  0  0  0
    5.4323    4.1405    0.0000 C   0  0  2  0  0  0
    3.9542    4.4006    0.0000 N   0  0
    2.9891    3.2512    0.0000 C   0  0
    1.5110    3.5114    0.0000 C   0  0  1  0  0  0
    0.5459    2.3620    0.0000 C   0  0
    1.0590    0.9525    0.0000 C   0  0  1  0  0  0
    1.7689    2.2738    0.0000 O   0  0
    1.7478   -0.3800    0.0000 C   0  0
    0.9980    4.9209    0.0000 C   0  0
    6.3963    5.2897    0.0000 C   0  0
    5.3027    1.9648    0.0000 O   0  0
    6.8771    3.8678    0.0000 O   0  0
    8.8942    2.1760    0.0000 C   0  0
    9.4140    0.7976    0.0000 C   0  0
    9.9250   -0.6127    0.0000 C   0  0
    5.0413   -2.3869    0.0000 C   0  0
    2.0830    0.4305    0.0000 O   0  0
    0.6054    0.1678    0.0000 C   0  0  1  0  0  0
    0.0874    1.5755    0.0000 C   0  0
   -1.3907    1.8309    0.0000 C   0  0  2  0  0  0
   -2.3509    0.6785    0.0000 C   0  0  2  0  0  0
   -1.8330   -0.7293    0.0000 C   0  0  1  0  0  0
   -0.3549   -0.9846    0.0000 O   0  0
   -2.7932   -1.8817    0.0000 C   0  0
   -3.3363    0.8487    0.0000 O   0  0
   -2.8553    2.0469    0.0000 O   0  0
   -3.2467    2.9671    0.0000 C   0  0
   -0.4026    2.9594    0.0000 C   0  0
    2.3571   -3.3417    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  3  8  1  1
  8  9  1  0
  8 10  1  0
  2 11  1  6
  1 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 13  1  0
 28 29  1  1
 28 30  1  0
 26 31  1  1
 23 32  1  6
 22 33  1  6
 21 34  1  6
 21 35  1  0
 20 36  1  1
 36 37  1  0
 16 38  1  6
 15 39  1  6
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 44 46  1  1
 43 47  1  6
 42 48  1  0
 48 49  1  0
 42 50  1  1
 14 51  1  6
M  END
> <name>
CCI_2022

> <id>
31479

> <plate>
HYCPK24636

> <well>
O15

> <supplier_cmpd_name>
Azathramycin

> <ctcr_id>
11214

> <supplier_cmpd_id>
HY-17442

> <smiles>
[C@@H]1([C@@H]([C@H](C[C@H](O1)C)N(C)C)O)O[C@@H]1[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@]([C@@H]([C@H](NC[C@@H](C[C@]1(O)C)C)C)O)(O)C)CC)C)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(OC)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Azathramycin,"Azaerythromycin A",76801-85-9,76801859,UNII-4LSP9FJT5B,UNII4LSP9FJT5B,4LSP9FJT5B,"9-Deoxo-9a-aza-9a-homoerythromycin A","9Deoxo9aaza9ahomoerythromycin A","DESMETHYL AZITHROMYCIN","DD-Az
aerythromycin A","DDAzaerythromycin A",6-Demethylazithromycin,6Demethylazithromycin,desmethyl-azithromycin,desmethylazithromycin,10-Dihydro-10-deoxo-11-azaerythromyci,10Dihydro10deoxo11azaerythromyci,
T3265}

> <pdid>
PD012357

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{9810601}

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 C   0  0
   -1.3041    5.2624    0.0000 O   0  0
   -2.6113    7.5082    0.0000 N   0  0
   -1.3146    8.2640    0.0000 C   0  0
   -1.3199    9.7648    0.0000 C   0  0
   -2.6217   10.5099    0.0000 O   0  0
   -0.0232   10.5206    0.0000 O   0  0
   -0.0285   12.0206    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
31480

> <plate>
HYCPK24646

> <well>
F8

> <supplier_cmpd_name>
Sivelestat (sodium)

> <ctcr_id>
15918

> <supplier_cmpd_id>
HY-17443A

> <smiles>
CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ONO5046-Na,"Sodium sivelestat","EI546 sodium","LY544349 sodium",HY-17443A,"Sivelestat (sodium)","Sivelestat (sodium)"}

> <pdid>

> <targets>
{Elastase,SARS-CoV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 32  0  0  0  0            999 V2000
   15.1943    3.3818    0.0000 O   0  0
   12.6943    3.3818    0.0000 O   0  0
   10.1943    3.3818    0.0000 O   0  0
    7.6943    3.3818    0.0000 O   0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 C   0  0
   -1.3041    5.2624    0.0000 O   0  0
   -2.6113    7.5082    0.0000 N   0  0
   -1.3146    8.2640    0.0000 C   0  0
   -1.3199    9.7648    0.0000 C   0  0
   -2.6217   10.5099    0.0000 O   0  0
   -0.0232   10.5206    0.0000 O   0  0
   -0.0285   12.0206    0.0000 Na  0  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
31481

> <plate>
HYCPK24646

> <well>
F9

> <supplier_cmpd_name>
Sivelestat (sodium tetrahydrate)

> <ctcr_id>
15919

> <supplier_cmpd_id>
HY-17443B

> <smiles>
O.O.O.O.CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EI546 (sodium tetrahydrate)","LY544349 (sodium tetrahydrate)","ONO5046 (sodium tetrahydrate)",HY-17443B,"Sivelestat (sodium tetrahydrate)","Sivelestat (sodium tetrahydrate)"}

> <pdid>

> <targets>
{Elastase,SARS-CoV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
   10.2559   -5.2436    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    8.1567   -6.7739    0.0000 C   0  0
    7.8797   -4.1902    0.0000 N   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    8.4849   -2.8168    0.0000 C   0  0
    7.5993   -1.6061    0.0000 C   0  0
    9.9761   -2.6548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <name>
CCI_2022

> <id>
31482

> <plate>
HYCPK24635

> <well>
B7

> <supplier_cmpd_name>
Pramiracetam

> <ctcr_id>
2731

> <supplier_cmpd_id>
HY-17455

> <smiles>
CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{pramiracetam,68497-62-1,68497621,"Pramiracetam (INN)",N-(2-(di(propan-2-yl)amino)ethyl)-2-(2-oxopyrrolidin-1-yl)acetamide,N(2(di(propan2yl)amino)ethyl)2(2oxopyrrolidin1yl)acetamide,UNII-4449F8I3LE,UN
II4449F8I3LE,N-(2-(diisopropylamino)ethyl)-2-(2-oxopyrrolidin-1-yl)acetamide,N(2(diisopropylamino)ethyl)2(2oxopyrrolidin1yl)acetamide,1-Pyrrolidineacetamide,1Pyrrolidineacetamide,N-(2-(bis(1-methyleth
yl),N(2(bis(1methylethyl),T0183,S2594,Pramiracetam}

> <pdid>
PD010924

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{51712}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    3.8917   -5.2577    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 Cl  0  0
   10.3023   -0.3793    0.0000 O   0  0
   10.3023   -1.8793    0.0000 S   0  0
    9.0030   -2.6289    0.0000 O   0  0
   11.6016   -2.6289    0.0000 O   0  0
   10.3023   -3.3793    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14  6  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
M  END
> <name>
CCI_2022

> <id>
31483

> <plate>
HYCPK24640

> <well>
A19

> <supplier_cmpd_name>
Clopidogrel (hydrogen sulfate)

> <ctcr_id>
16077

> <supplier_cmpd_id>
HY-17459

> <smiles>
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(S)-(+)-Clopidogrel bisulfate","(S)-(+)-Clopidogrel hydrogen sulfate",HY-17459,"Clopidogrel (hydrogen sulfate)","Clopidogrel (hydrogen sulfate)"}

> <pdid>

> <targets>
{P2Y Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6971    0.7364    0.0000 C   0  0
  -11.8298   -0.7450    0.0000 N   0  0
  -13.2959   -1.0620    0.0000 N   0  0
  -14.0504    0.2345    0.0000 N   0  0
  -13.0506    1.3527    0.0000 N   0  0
  -13.3590    2.8214    0.0000 C   0  0
  -12.3278    3.9034    0.0000 C   0  0
  -12.7516    5.3423    0.0000 C   0  0
  -14.2097    5.6947    0.0000 C   0  0
  -15.2438    4.6082    0.0000 C   0  0
  -14.8200    3.1693    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
M  END
> <name>
CCI_2022

> <id>
31484

> <plate>
HYCPK24641

> <well>
F16

> <supplier_cmpd_name>
Cilostazol

> <ctcr_id>
882

> <supplier_cmpd_id>
HY-17464

> <smiles>
O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1

> <pd_targets>
{LMNA,TSHR,MAPK1,THPO,CYP3A4,PMP22,NPSR1,PDE3A,NFO,CYP2C9,CYP1A2,PDE3B,KMT2A,MEN1,RORC,ALDH1A1,BLM,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCC4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Ion channel",Transporter,"Family A G protein-coupled receptor",Kinase,"Cytochr
ome P450",Phosphodiesterase,Hydrolase,Reader,"Nuclear receptor",Oxidoreductase,"Voltage-gated ion channel","Primary active transporter","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome 
P450 family 3","Phosphodiesterase 3","Cytochrome P450 family 2","Cytochrome P450 family 1",Bromodomain,"Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ATP-binding cassette","Gl
ycohormone receptor","CMGC protein kinase group","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Phosphodiesterase 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Nu
clear hormone receptor subfamily 1 group F","Phosphodiesterase 3B","ABCC subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P4
50 1A1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Cyclic nucleotide turnover/signalling","Nuclear hormone receptors","ATP-binding cassette transpo
rter family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Neuropeptide S receptor",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CYP2 family: 
drug metabolising subset","CYP1 family","1F. Retinoic acid-related orphans","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Immune System",Hemostasis,Metabolism,"Developmental Biology","Signal Transduction","Gene expression (Transcription)","DNA Repair",Mitotic,"Infectious disease","Innate Immune Sys
tem","Platelet activation","signaling and aggregation","Metabolism of lipids","Nervous system development","Signaling by GPCR","Biological oxidations","RNA Polymerase II Transcription","Signaling by R
eceptor Tyrosine Kinases","DNA Double-Strand Break Repair","M Phase","Leishmania infection","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolv
ing mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","Phase I - Functionalization of compounds","Generic Transcription Pathway","Signalin
g by Insulin receptor","Homology Directed Repair","Response to elevated platelet cytosolic Ca2+","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5)
 Cascade","Biosynthesis of DHA-derived SPMs","G alpha (s) signalling events","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Insulin receptor signalling cascade",
"Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Platelet degranulation","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite 
infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","IRS-mediated signalling","HDR through Homologous Re
combination (HRR)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic
 amines can be N-hydroxylated or N-dealkylated by CYP1A2","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events me
diated by MAP kinases","PKB-mediated events","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","PDE3B signalling","ERKs are inactivated"}

> <broad_targets>
{PDE3A,PDE3B}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{cilostazol,73963-72-1,73963721,Pletal,Cilostazole,Pletaal,OPC-13013,OPC13013,Cilostazolum,"Cilostazolum (INN-Latin)","Cilostazolum (INNLatin)","OPC 13013","OPC 21",OPC-21,OPC21,"6-(4-(1-cyclohexyltet
razol-5-yl)butoxy)-3,4-dihydro-1H-quinolin-2-one","6(4(1cyclohexyltetrazol5yl)butoxy)3,4dihydro1Hquinolin2one",C20H27N5O2,6-(4-(1-Cyclohexyl-1H-tetrazol-5-,6(4(1Cyclohexyl1Htetrazol5,T0462,1505230,Pre
stw-587,Cilostazol,CILOSTAZOL}

> <pdid>
PD000554

> <targets>
{Autophagy,Phosphodiesterase (PDE)}

> <classes>
{phosphodiesterase inhibitor,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2754}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 N   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  8 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
CCI_2022

> <id>
31485

> <plate>
HYCPK24644

> <well>
I20

> <supplier_cmpd_name>
Bumetanide

> <ctcr_id>
6574

> <supplier_cmpd_id>
HY-17468

> <smiles>
CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O

> <pd_targets>
{GPR35,HSD17B10,CA5B,LMNA,ALDH1A1,CA6,CA14,SLC12A5,TSHR,HIF1A,CA7,SLC12A1,CA1,USP2,HPGD,CA9,CA12,KDM4E,BLM,NPSR1,CA2,CA4,CA13,CA5A,SLC12A2,SLC22A6,SLC12A4,CFTR}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein",Transporter,"Transcription factor","Epigenetic regulator","Ion channel","Family A G protein-coupled receptor",Oxidoreductase,Lyase,"Electrochemical 
transporter",Protease,Eraser,"Other ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cysteine protease","Lysine demethyla
se","Chloride channel","Carboxylic acid receptor","SLC12 family of cation-coupled chloride transporters","Glycohormone receptor","Cysteine protease CA clan","Jumonji domain-containing","Short peptide 
receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","Cystic fibrosis transmembrane conductance regulator","Kynurenic acid receptor","Cysteine protease C19 family","Neurop
eptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Carbonic anhydrases","SLC superfamily of solute carriers","Peptidases and proteinases","Eicosanoid turnover","Chromatin mo
difying enzymes","Other ion channels","Orphan and other 7TM receptors","SLC12 family of cation-coupled chloride transporters","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","Prostaglan
din synthases","1.14.11.- Histone demethylases","Neuropeptide S receptor","SLC22 family of organic cation and anion transporters","Chloride channels","Class A Orphans","C19: Ubiquitin-specific proteas
e","Organic anion transporters (OATs)",CFTR}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Transport of small molecules",Disease,"Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","DNA Repair",Autophagy,
"Signaling by GPCR","Metabolism of amino acids and derivatives","Reversible hydration of carbon dioxide",Mitotic,"Biological oxidations","SLC-mediated transmembrane transport","Infectious disease","Ce
llular responses to stress","Disorders of transmembrane transporters","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","O
2/CO2 exchange in erythrocytes",Macroautophagy,"GPCR ligand binding","Branched-chain amino acid catabolism","M Phase","Phase I - Functionalization of compounds","Transport of inorganic cations/anions 
and amino acids/oligopeptides","Leishmania infection","Cellular response to hypoxia","SLC transporter disorders","Signaling by Interleukins","Generic Transcription Pathway","Biosynthesis of specialize
d proresolving mediators (SPMs)","Homology Directed Repair","Erythrocytes take up carbon dioxide and release oxygen","Transport of bile salts and organic acids","metal ions and amine compounds","Selec
tive autophagy","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Ethanol oxidation","Cation-coupled Chloride cotransporters","Leishmania parasite growth and survival","Oxygen-d
ependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective SLC12A1 causes Bartter syndrome 1 (BS1)","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Biosynthes
is of DHA-derived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion trans
port",Aggrephagy,"Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-12 signaling","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","
HDR through Homologous Recombination (HRR)","Organic anion transport","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-S
TAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulati
on of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CFTR,GPR35,SLC12A1,SLC12A2,SLC12A4,SLC12A5}

> <broad_moa>
{"solute carrier family member inhibitor"}

> <synonyms>
{RESTW27,bumetanide,28395-03-1,28395031,"3-(Butylamino)-4-phenoxy-5-sulfamoylbenzoic acid","3(Butylamino)4phenoxy5sulfamoylbenzoic acid",Bumex,Burinex,Fordiuran,Lunetoron,Fontego,Segurex,"Ro 10-6338",
"Ro 106338",Bumetanida,Bumetanidum,"Bumetanidum (INN-Latin)","Bumetanidum (INNLatin)","3-(Aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid","3(Aminosulfonyl)5(butylamino)4phenoxybenzoic acid",B,T01
08,SAM002564195,1502004,Prestw-276,Bumetanide,CPD000058418,BUMETANIDE}

> <pdid>
PD001439

> <targets>
{NKCC}

> <classes>
{diuretic,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2471}

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  6  9  1  0
M  END
> <name>
CCI_2022

> <id>
31486

> <plate>
HYCPK24635

> <well>
K8

> <supplier_cmpd_name>
Gimeracil

> <ctcr_id>
828

> <supplier_cmpd_id>
HY-17469

> <smiles>
OC1=CC(=O)C(=CN1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gimeracil,103766-25-2,103766252,"5-Chloro-2,4-dihydroxypyridine","5Chloro2,4dihydroxypyridine",gimestat,"5-chloropyridine-2,4-diol","5chloropyridine2,4diol",5-Chloro-4-hydroxy-2(1H)-pyridone,5Chloro4
hydroxy2(1H)pyridone,5-Chloro-4-hydroxy-2(1H)-pyridinone,5Chloro4hydroxy2(1H)pyridinone,5-Chloro-4-hydroxy-1H-pyridin-2-one,5Chloro4hydroxy1Hpyridin2one,UNII-UA8SE1325T,UNIIUA8SE1325T,5-chloro-2-hydro
xypyridin-4(1H),5chloro2hydroxypyridin4(1H),S2055}

> <pdid>

> <targets>
{Dehydrogenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{54679224}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.0255   -3.6140    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6408    0.8580    0.0000 C   0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.0368    0.6589    0.0000 C   0  0
   -6.4199    0.0830    0.0000 C   0  0
   -6.6139   -1.4044    0.0000 O   0  0
   -4.6863    2.1174    0.0000 C   0  0
   -5.6602    3.2582    0.0000 O   0  0
   -3.1909    2.2347    0.0000 C   0  0
   -2.3989    3.5086    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
  7 17  1  0
 17  4  2  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
31487

> <plate>
HYCPK24635

> <well>
B22

> <supplier_cmpd_name>
Mizoribine

> <ctcr_id>
605

> <supplier_cmpd_id>
HY-17470

> <smiles>
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O

> <pd_targets>
{HTT,BLM,ALDH1A1,GAA,KDM4E}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator",Oxidoreductase,Hydrolase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,Disease,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Biological oxidations","Diseases of metabolism","Generic Transcri
ption Pathway","Homology Directed Repair","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Transcriptional Regulation by MECP2","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Glycogen storage diseases","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","Glycogen storage dise
ase type II (GAA)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC289637,"NSC 289637;HE 69",SCHEMBL7119,CHEMBL165000,HMS3372M17,HMS3869H13,AKOS015895934,NSC-289637,AK162477,LS-13657,LS13657,NCI60_002375,NCI60002375,NCI60-002375,"NCI60 002375",FT-0630635,FT063063
5,FT-0652030,FT0652030,"1H-Imidazole-4-carboxamide, 5-hydroxy-1-.beta.-D-ribofuranosyl-","1HImidazole4carboxamide, 5hydroxy1.beta.Dribofuranosyl",T1188,S1384,Mizoribine}

> <pdid>
PD002689

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{4213}

$$$$
CCI_2022
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    9.0000    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 N   0  0
    5.2000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <name>
CCI_2022

> <id>
31488

> <plate>
HYCPK24643

> <well>
H9

> <supplier_cmpd_name>
Metformin (hydrochloride)

> <ctcr_id>
16171

> <supplier_cmpd_id>
HY-17471A

> <smiles>
Cl.CN(C)C(=N)NC(=N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,1-Dimethylbiguanide (hydrochloride)",HY-17471A,"Metformin (hydrochloride)","Metformin (hydrochloride)"}

> <pdid>
PD010095

> <targets>
{AMPK,Autophagy,Mitophagy}

> <classes>
{Autophagy,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 12  1  0
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
31489

> <plate>
HYCPK24643

> <well>
O4

> <supplier_cmpd_name>
Embelin

> <ctcr_id>
3403

> <supplier_cmpd_id>
HY-17473

> <smiles>
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EMBELIN,550-24-3,550243,"Embelic acid",Emberine,"2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione","2,5dihydroxy3undecylcyclohexa2,5diene1,4dione","2,5-Dihydroxy-3-undecyl-1,4-benzoquinone","2,5D
ihydroxy3undecyl1,4benzoquinone","2,5-Dihydroxy-3-undecyl-p-benzoquinone","2,5Dihydroxy3undecylpbenzoquinone","2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione","2,5Dihydroxy3undecyl2,5cyclohexadi
ene1,4dione",UNII-SHC6U8F,UNIISHC6U8F,T6485,S7025,1504074,Embelin}

> <pdid>
PD010648

> <targets>
{Apoptosis,Autophagy,IAP,NF-ºB}

> <classes>
{anthelmintic,oral contraceptive,Apoptosis,Autophagy,NF-ºB}

> <pubchem_cids>
{3218}

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
M  END
> <name>
CCI_2022

> <id>
31490

> <plate>
HYCPK24637

> <well>
F21

> <supplier_cmpd_name>
Alminoprofen

> <ctcr_id>
14675

> <supplier_cmpd_id>
HY-17485

> <smiles>
CC(C(=O)O)c1ccc(NCC(=C)C)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EB-382,HY-17485,Alminoprofen,Alminoprofen}

> <pdid>
PD073280

> <targets>
{COX,Phospholipase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   -3.6915   -7.4420    0.0000 C   0  0
   -2.6931   -6.3225    0.0000 O   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.1844   -9.7837    0.0000 C   0  0
    0.1863  -10.9034    0.0000 O   0  0
    2.6539  -10.0888    0.0000 N   0  0
    3.1253  -11.5137    0.0000 S   0  0
    1.6565  -11.2094    0.0000 O   0  0
    2.1272  -12.6334    0.0000 O   0  0
    4.5948  -11.8188    0.0000 C   0  0
    5.0650  -13.2432    0.0000 C   0  0
    6.5337  -13.5481    0.0000 C   0  0
    7.5321  -12.4287    0.0000 C   0  0
    7.0619  -11.0043    0.0000 C   0  0
    5.5932  -10.6994    0.0000 C   0  0
    5.1230   -9.2750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 17 27  1  0
 27 28  2  0
 28 10  1  0
 28 14  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 40 41  1  0
M  END
> <name>
CCI_2022

> <id>
31491

> <plate>
HYCPK24640

> <well>
A21

> <supplier_cmpd_name>
Zafirlukast

> <ctcr_id>
1572

> <supplier_cmpd_id>
HY-17492

> <smiles>
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C

> <pd_targets>
{CYSLTR1,MAPK14,PPARG,KMT2A,MEN1,POLB,ABCB11,CYSLTR2,NPSR1,RECQL,MAPT,RORC,MAPK3,MAPK1,SKA,CYP2C9,NR1I2,EPHX2,PLA2G4A,LTB4R2,LTB4R,SLC47A1,ABCC4,SLC10A1,TBXAS1,SLC47A2,PTGES,ABCC2,ADORA3,EGFR,SLC22A2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator",Transporter,"Other cytosolic protein","Family A G protein-coupled receptor",Kinase,"Nuclear receptor",Reader,"Primary active t
ransporter","Cytochrome P450",Protease,"Electrochemical transporter",Isomerase,"Small molecule receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"ATP-bindin
g cassette","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Serine protease","SLC superfamily of solute carriers","Cytochrome P450 family 5","Lipid-like ligand receptor (family A GPCR)"
,"CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group C","ABCB subfamily","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 fa
mily 2C","Nuclear hormone receptor subfamily 1 group I","Serine protease SC clan","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","SLC10 family of sodium-bile acid co-tra
nsporters","Cytochrome P450 family 5A","Nucleotide-like receptor (family A GPCR)","TK protein kinase group","SLC22 family of organic cation and anion transporters","Leukotriene receptor","CMGC protein
 kinase MAPK family","Nuclear hormone receptor subfamily 1 group C member 3","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Nuclear hormone rece
ptor subfamily 1 group I member 2","Serine protease S33 family","Cytochrome P450 5A1","Adenosine receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase p38 subfamily","CMGC protein kinas
e ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","ATP-binding cassette transporter family","Cytochrome P450",Hydrolases,"Glycerophosphol
ipid turnover","SLC superfamily of solute carriers","Eicosanoid turnover","Catalytic receptors","Leukotriene receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1C. Peroxisome proliferator-act
ivated receptors","ABCB subfamily","Neuropeptide S receptor","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","1I. Vitamin D receptor-like receptors","Phospholipase A<sub>2<
/sub>","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","SLC10 family of sodium-bile acid co-transporters",CYP5,"CYP7 and CYP8 families","Prostaglandin synthases","Adenosi
ne receptors","Receptor kinases","SLC22 family of organic cation and anion transporters","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Organic cation transporters (OCT)","p3
8 subfamily","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Immune System","Gene expression (Transcription)","DNA Repair",Metabolism,"Neuronal System","Metabolism of proteins","Signal Transduction","Transport of small molecules",Hemostasis,"Infectiou
s disease","Innate Immune System","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of lipids","Transmission across Chemical Synapses","Biological oxidations","Post-translational pr
otein modification","Signaling by GPCR","SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Disorders of transmembrane transporters","Leishmania infection","Toll-
like Receptor Cascades","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Fu
nctionalization of compounds",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds","Response to elevated platelet cytosolic Ca2+","Fatty acid metabolism","ABC transporter disorders","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) 
Cascade","Transcriptional Regulation by MECP2","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Bile acid and bile salt metabolism","Activation of NMDA receptors and pos
tsynaptic events","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","G alpha (i) signa
lling events","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Arachidonic acid metabolism","Defective ABCC2 causes DJS","G alpha (q) signalling events","Organic cation/anion/zwitterio
n transport","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","MECP2 regulates transcription factors","PCNA-Dependent Long Patch Base E
xcision Repair","Synthesis of bile acids and bile salts","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"SUMOylation of intracellular receptors
","Biosynthesis of maresins","Opioid Signalling","Eicosanoid ligand-binding receptors","Recycling of bile acids and salts",Eicosanoids,"Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nucleot
ide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Organic cation transport","LTC4-CYSLTR mediated IL4 production","MAP kinase activation","Synthesis of bile acids an
d bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","G-protein mediated events","Leukotri
ene receptors","Adenosine P1 receptors","EGFR Transactivation by Gastrin","MAPK targets/ Nuclear events mediated by MAP kinases","PLC beta mediated events","Activation of the AP-1 family of transcript
ion factors","ERK/MAPK targets","Ca-dependent events","ERKs are inactivated","phospho-PLA2 pathway"}

> <broad_targets>
{CYSLTR1,CYSLTR2}

> <broad_moa>
{"leukotriene receptor antagonist"}

> <synonyms>
{RESTW136,zafirlukast,107753-78-6,107753786,Accolate,Olmoran,ICI-204219,ICI204219,Accoleit,"ICI 204219","ICI 204,219",C31H33N3O6S,UNII-XZ629S5L50,UNIIXZ629S5L50,"Zafirlukast (Accolate)",CHEMBL603,Aero
nix,CHEBI:10100,XZ629S5L50,MFCD00864775,NCGC00164547-01,NCGC0016454701,NCGC00164547-06,NCGC0016454706,Vanticon,DSSTox_,DSSTox,DSSTox-,T6736,SAM001246577,Prestw-1364,Zafirlukast,CPD000466316}

> <pdid>
PD002945

> <targets>
{Leukotriene Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{5717}

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -1.2973    2.2519    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.2459    3.1387    0.0000 C   0  0
   -6.2473    4.2555    0.0000 C   0  0
   -5.4947    5.5530    0.0000 C   0  0
   -6.1019    6.9245    0.0000 Cl  0  0
   -4.0281    5.2381    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7912   -6.0076    0.0000 S   0  0
   -9.0900   -5.2572    0.0000 O   0  0
   -7.7910   -4.5076    0.0000 O   0  0
   -7.7921   -7.5084    0.0000 N   0  0
   -6.4935   -8.2592    0.0000 C   0  0
   -6.4944   -9.7592    0.0000 C   0  0
   -7.7939  -10.5084    0.0000 O   0  0
   -9.0925   -9.7576    0.0000 C   0  0
   -9.0916   -8.2576    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
31492

> <plate>
HYCPK24640

> <well>
C19

> <supplier_cmpd_name>
Ataciguat

> <ctcr_id>
15125

> <supplier_cmpd_id>
HY-17500

> <smiles>
Clc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(c1)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMR-1766,HY-17500,Ataciguat,Ataciguat}

> <pdid>
PD018420

> <targets>
{Guanylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 45  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4983    0.7413    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
   12.8854   -3.0074    0.0000 C   0  0
   11.5855   -3.7574    0.0000 C   0  0
   10.2855   -3.0074    0.0000 C   0  0
    8.9862   -3.7570    0.0000 O   0  0
   10.2855   -1.5074    0.0000 O   0  0
   14.1854   -3.7574    0.0000 C   0  0
   15.4847   -3.0078    0.0000 O   0  0
   14.1854   -5.2574    0.0000 O   0  0
   30.9692   -8.2644    0.0000 C   0  0
   29.6717   -7.5117    0.0000 C   0  0
   28.3713   -8.2595    0.0000 C   0  0
   29.6738   -6.0109    0.0000 N   0  0
   28.3756   -5.2578    0.0000 C   0  0
   28.3778   -3.7570    0.0000 C   0  0
   27.0795   -3.0039    0.0000 C   0  0
   27.0817   -1.5031    0.0000 O   0  0
   25.7835   -0.7500    0.0000 C   0  0
   25.7835    0.7500    0.0000 C   0  0
   24.4844    1.5000    0.0000 C   0  0
   23.1854    0.7500    0.0000 C   0  0
   23.1854   -0.7500    0.0000 C   0  0
   24.4844   -1.5000    0.0000 C   0  0
   21.8841    1.4977    0.0000 C   0  0
   20.5854    0.7455    0.0000 C   0  0
   19.2841    1.4932    0.0000 O   0  0
   17.9861    0.7413    0.0000 C   0  0
   29.6781   -3.0093    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 33 46  1  0
M  END
> <name>
CCI_2022

> <id>
31493

> <plate>
HYCPK24636

> <well>
H4

> <supplier_cmpd_name>
Metoprolol (Succinate)

> <ctcr_id>
11211

> <supplier_cmpd_id>
HY-17503A

> <smiles>
CC(C)NCC(COc1ccc(cc1)CCOC)O.C(CC(=O)O)C(=O)O.CC(C)NCC(COc1ccc(cc1)CCOC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0628933,FT0628933,D00635,418M474,A845856,Q-201401,Q201401,Q27289962,"Metoprolol succinate, United States Pharmacopeia (USP) Reference Standard","Metoprolol succinate",98418-47-4,98418474,"Metropro
lol succinate","Metoprolol (Succinate)","Toprol XL","H 93/26",T3165,"Metoprolol Succinate"}

> <pdid>

> <targets>
{¦Â1-adrenergic receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{62937}

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
    7.7157   -2.6257    0.0000 *   0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0  1  0  0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0  1  0  0  0
    1.3132   -8.2519    0.0000 O   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    5.2149  -10.4971    0.0000 O   0  0
    2.6171  -10.5012    0.0000 O   0  5
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6044    4.4969    0.0000 O   0  0
   -2.6017    2.9971    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  CHG  1  21  -1
A    1
0.5Ca\S2+
M  END
> <name>
CCI_2022

> <id>
31494

> <plate>
HYCPK24644

> <well>
C8

> <supplier_cmpd_name>
Rosuvastatin (Calcium)

> <ctcr_id>
16181

> <supplier_cmpd_id>
HY-17504

> <smiles>
['0.5Ca\S2+'].CC(C)c1nc(nc(c1\C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c2ccc(F)cc2)N(C)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rosuvastatin hemicalcium","ZD 4522 Calcium",HY-17504,"Rosuvastatin (Calcium)","Rosuvastatin (Calcium)"}

> <pdid>

> <targets>
{Autophagy,HMG-CoA Reductase (HMGCR),Potassium Channel}

> <classes>
{Autophagy,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2029   -2.9932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 O   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -7.8029   -2.9887    0.0000 O   0  0
   -9.0990   -0.7365    0.0000 O   0  0
  -10.4003   -1.4842    0.0000 C   0  0
  -11.6994   -0.7342    0.0000 C   0  0
  -12.9984   -1.4842    0.0000 C   0  0
  -12.9984   -2.9842    0.0000 C   0  0
  -11.6994   -3.7342    0.0000 C   0  0
  -10.4004   -2.9843    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2862  -10.5994    0.0000 C   0  0
   -1.8838   -9.2375    0.0000 N   0  0
   -3.3745   -9.4039    0.0000 N   0  0
   -3.6769  -10.8731    0.0000 N   0  0
   -2.3731  -11.6147    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 10 26  2  0
 26  6  1  0
 26 27  1  0
 27  4  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 41  2  0
M  END
> <name>
CCI_2022

> <id>
31495

> <plate>
HYCPK24640

> <well>
C13

> <supplier_cmpd_name>
Candesartan Cilexetil

> <ctcr_id>
4446

> <supplier_cmpd_id>
HY-17505

> <smiles>
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6[nH]nnn6

> <pd_targets>
{RORC,POLK,RECQL,AGTR1,ALOX15,HBB,HPGD,TP53,POLI,HSD17B10,KDM4E,MAPK1,CYP3A4,POLH,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein","Epigenetic regulator",Transporter,"Nuclear receptor","Family A G protein-coupled receptor",Protease,Oxidoreductase,Transferase,Er
aser,Kinase,"Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cysteine protease","Lysine demethylase","Protein Kinase","Cytochr
ome P450 family 3","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Jumonji domain-containing",
"CMGC protein kinase group","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group F member 3","Angiotensin receptor","C
ysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Cytochrome P450","SLC superfamily 
of solute carriers","1F. Retinoic acid-related orphans","Angiotensin receptors",Lipoxygenases,"Prostaglandin synthases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families"
,"CYP3 family","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Signal Transduction",Metabolism,"Immune System","Cell Cycle","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by GPCR","Me
tabolism of lipids","Innate Immune System","Cell Cycle Checkpoints","DNA Damage Bypass","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Homology Directed Repair","GPCR lig
and binding","Biosynthesis of specialized proresolving mediators (SPMs)","Neutrophil degranulation","G1/S DNA Damage Checkpoints","Translesion synthesis by Y family DNA polymerases bypasses lesions on
 DNA template","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Metabolism of steroids","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single
 Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Termination of transle
sion DNA synthesis","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Peptid
e ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Biosynthesis of mare
sins","Recycling of bile acids and salts","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","MAP kinase activation","Biosynthesis of maresin-like SPMs","Autodegradation 
of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS015894954,"Candesartan cilexetil",145040-37-5,145040375,Atacand,TCV-116,TCV116,Amias,Parapres,Kenzen,candesartancilexetil,"CANDESARTAN CILEXTIL","TCV 116",C33H34N6O6,CHEMBL1014,CHEBI:3348,"TCY 11
6",MFCD00871371,"Candesartan cilexetil (",1504261}

> <pdid>
PD001206

> <targets>
{}

> <classes>
{"angiotensin 1 receptor antagonist"}

> <pubchem_cids>
{2540}

$$$$
CCI_2022
  SciTegic11012413012D

 52 54  0  0  0  0            999 V2000
    1.1066   -5.1192    0.0000 C   0  0
    0.3584   -3.8191    0.0000 C   0  0
    1.1044   -2.5292    0.0000 C   0  0
   -0.1427   -0.9850    0.0000 C   0  0
    0.8249    0.1623    0.0000 C   0  0
    0.3161    1.5742    0.0000 C   0  0
    1.2837    2.7215    0.0000 N   0  0
    0.7748    4.1335    0.0000 C   0  0
    1.7425    5.2807    0.0000 C   0  0
    3.2189    5.0160    0.0000 C   0  0
    3.7278    3.6041    0.0000 C   0  0
    5.2042    3.3394    0.0000 C   0  0
    5.7131    1.9275    0.0000 C   0  0
    4.7455    0.7802    0.0000 C   0  0
    5.2543   -0.6317    0.0000 C   0  0
    4.2867   -1.7790    0.0000 C   0  0
    4.7959   -3.1899    0.0000 O   0  0
    2.8102   -1.5143    0.0000 O   0  0
    6.7308   -0.8964    0.0000 C   0  0
    3.2672    0.5208    0.0000 O   0  0
    2.7519   -0.8888    0.0000 C   0  0
    3.2600   -2.3002    0.0000 C   0  0
    2.2918   -3.4459    0.0000 C   0  0
    0.8155   -3.1803    0.0000 C   0  0
    0.3074   -1.7690    0.0000 C   0  0
    1.2755   -0.6233    0.0000 O   0  0
   -1.1689   -1.5034    0.0000 C   0  0
   -0.1526   -4.3261    0.0000 O   0  0
    1.2959   -4.5676    0.0000 C   0  0
    3.7549   -3.6721    0.0000 O   0  0
    4.3325   -5.0564    0.0000 C   0  0
    7.1895    1.6628    0.0000 C   0  0
    6.1746    4.4844    0.0000 O   0  0
    7.6515    4.2174    0.0000 C   0  0
    8.6230    5.3603    0.0000 C   0  0
   10.0985    5.0905    0.0000 C   0  0
   10.6027    3.6778    0.0000 C   0  0
    9.6312    2.5348    0.0000 C   0  0
    8.1557    2.8046    0.0000 O   0  0
   10.1354    1.1221    0.0000 C   0  0
   11.0728    6.2321    0.0000 N   0  0
   12.5480    5.9602    0.0000 C   0  0
   10.5712    7.6458    0.0000 C   0  0
    8.1189    6.7731    0.0000 O   0  0
    4.2697    2.2054    0.0000 C   0  0
    2.2580    3.9036    0.0000 O   0  0
    1.2332    6.6916    0.0000 C   0  0
    2.7602    2.4568    0.0000 C   0  0
   -1.1604    1.8389    0.0000 C   0  0
    2.3014   -0.1024    0.0000 O   0  0
   -0.8933   -2.2837    0.0000 C   0  0
   -0.8656    0.3294    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  3  1  0
 15 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 24 28  1  0
 23 29  1  0
 23 30  1  0
 30 31  1  0
 13 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 41 43  1  0
 35 44  1  0
 11 45  1  0
 11 46  1  0
  9 47  1  0
  7 48  1  0
  6 49  1  0
  5 50  1  0
  4 51  1  0
  4 52  1  0
M  END
> <name>
CCI_2022

> <id>
31496

> <plate>
HYCPK24641

> <well>
H6

> <supplier_cmpd_name>
Azithromycin

> <ctcr_id>
7482

> <supplier_cmpd_id>
HY-17506

> <smiles>
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O

> <pd_targets>
{LMNA,MLNR,CYP3A4,TSHR,PADI4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Short peptide receptor (famil
y A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Motilin receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","3.5.3.15 Peptidyl arginine deiminases (PADI)","Motilin receptor","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Disease,"Chromatin organization",Mitotic,"Signaling by GPCR","Metabolism of lipids","Infectious disease","Chromatin modifying enzymes","M Phase","GPCR li
gand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SP
Ms","Leishmania parasite growth and survival","Mitotic Anaphase","Peptide ligand-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nuc
lear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{MLNR}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{azithromycin,Zithromax,83905-01-5,83905015,Sumamed,Zitromax,Zmax,Azithromycine,Azithromycinum,Hemomycin,Azasite,Azenil,"Azithromycine (French)","Azithromycinum (Latin)","AZITHROMYCIN DIHYDRATE",CP-62
993,CP62993,Azitromax,Misultina,Tromix,"CP 62993",C38H72N2O12,UNII-,UNII,S1835,Azithromycin}

> <pdid>
PD000892

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{447043}

$$$$
CCI_2022
  SciTegic11012413012D

 52 54  0  0  1  0            999 V2000
   -2.5993   -0.0041    0.0000 C   0  0
   -1.3013    0.7478    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0  2  0  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0  1  0  0  0
    4.4104   -3.6614    0.0000 O   0  0
    3.4441   -4.8097    0.0000 C   0  0  1  0  0  0
    3.9521   -6.2211    0.0000 C   0  0
    2.9840   -7.3668    0.0000 C   0  0  1  0  0  0
    1.9881   -8.4884    0.0000 C   0  0
    4.4471   -7.5929    0.0000 O   0  0
    5.4157   -6.4476    0.0000 C   0  0
    1.5077   -7.1012    0.0000 C   0  0  1  0  0  0
    0.5395   -8.2469    0.0000 O   0  0
    0.9995   -5.6899    0.0000 C   0  0  2  0  0  0
   -0.4768   -5.4243    0.0000 C   0  0
    1.9677   -4.5442    0.0000 O   0  0
    5.2000   -1.5000    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0  1  0  0  0
    6.4969   -3.7508    0.0000 O   0  0
    7.7946   -4.5047    0.0000 C   0  0  2  0  0  0
    9.0943   -3.7556    0.0000 O   0  0
   10.3928   -4.5065    0.0000 C   0  0  2  0  0  0
   11.6923   -3.7573    0.0000 C   0  0
   10.3918   -6.0065    0.0000 C   0  0
    9.0923   -6.7556    0.0000 C   0  0  1  0  0  0
    7.7937   -6.0048    0.0000 C   0  0  1  0  0  0
    6.4942   -6.7539    0.0000 O   0  0
    9.0882   -8.2564    0.0000 N   0  0
    7.7876   -9.0037    0.0000 C   0  0
   10.3855   -9.0096    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0  1  0  0  0
    9.0804   -0.7186    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0  1  0  0  0
   -0.0164    1.4691    0.0000 C   0  0
    2.6163    1.4692    0.0000 O   0  0
    7.7633   -2.9800    0.0000 O   0  0
    6.4645   -3.7303    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  1
 31 34  1  6
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  1
 46 48  1  0
 48  3  1  0
 48 49  1  6
 48 50  1  0
 37 51  1  0
 51 52  1  0
M  END
> <name>
CCI_2022

> <id>
31497

> <plate>
HYCPK24641

> <well>
B4

> <supplier_cmpd_name>
Clarithromycin

> <ctcr_id>
6484

> <supplier_cmpd_id>
HY-17508

> <smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

> <pd_targets>
{KCNH2,CYP3A4,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,MAPK1,SLCO1B1,ABCB1,SLCO1B3,RPLJ}

> <pathway_gtopdb>
{"Ion channel",Enzyme,Transporter,"Voltage-gated ion channel","Cytochrome P450","Ligand-gated ion channel",Kinase,"Electrochemical transporter","Primary active transporter","Potassium channels","Cytoc
hrome P450 family 3","GABA-A receptor","Protein Kinase","SLC superfamily of solute carriers","ATP-binding cassette","Voltage-gated potassium channel","Cytochrome P450 family 3A","CMGC protein kinase g
roup","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Potassium cha
nnels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLCO family of organic anion transporting polypeptides","ABCB subfamily","Voltage-gated potassium channels","Mitogen-activated pro
tein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Immune System","Cardiac conduction","Metabolism of lipids","Innate Immune System","Abacavir transport and metabolism","Phase 3 - rapid repolarisation","Biosynthesis o
f specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Metabolism of steroids","Abacavir transmembrane transport","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) C
ascade","Bile acid and bile salt metabolism","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Recycling of bile acids and salts","Biosynthesis of maresin-like SPMs","MAP kinase
 activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{clarithromycin,81103-11-9,81103119,Biaxin,6-O-Methylerythromycin,6OMethylerythromycin,Klaricid,"6-O-Methylerythromycin a","6OMethylerythromycin a",Clarithromycine,Clathromycin,Abbott-56268,Abbott5626
8,"Erythromycin, 6-O-methyl-","Erythromycin, 6Omethyl",A-56268,A56268,Macladin,Clarith,Klacid,Kofron,Veclam,Clarithromycinum,Naxy,TE-031,TE031,Bi,T1434,SAM001246748,1504231,Prestw-1378,Clarithromycin,
CPD000466382,CLARITHROMYCIN}

> <pdid>
PD001219

> <targets>
{Antibiotic,Autophagy,Bacterial,Cytochrome P450}

> <classes>
{antibacterial,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{84029}

$$$$
CCI_2022
  SciTegic11012413012D

 49 55  0  0  1  0            999 V2000
    8.8145   -2.9122    0.0000 C   0  0
    7.3222   -3.0635    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
  -10.4068    5.9800    0.0000 O   0  0
  -11.7031    5.2236    0.0000 C   0  0
  -13.0067    5.9672    0.0000 C   0  0  1  0  0  0
  -14.3561    5.3419    0.0000 C   0  0
  -15.3634    6.4534    0.0000 O   0  0
  -14.6175    7.7548    0.0000 C   0  0  1  0  0  0
  -16.0996    7.8819    0.0000 C   0  0
  -16.9783    6.6652    0.0000 N   0  0
  -18.4648    6.6588    0.0000 C   0  0
  -18.9050    5.2249    0.0000 N   0  0
  -17.6773    4.3631    0.0000 C   0  0
  -16.4783    5.2644    0.0000 N   0  0
  -13.1493    7.4476    0.0000 O   0  0
  -13.7278    8.9473    0.0000 C   0  0
  -12.2381    8.7717    0.0000 C   0  0
  -11.3411    9.9739    0.0000 C   0  0
  -11.9338   11.3519    0.0000 C   0  0
  -11.0369   12.5541    0.0000 Cl  0  0
  -13.4235   11.5275    0.0000 C   0  0
  -14.3205   10.3253    0.0000 C   0  0
  -15.8102   10.5009    0.0000 Cl  0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 34  1  0
 32 39  1  0
 39 29  1  0
 32 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 40  1  0
 46 47  1  0
 26 48  1  0
 48 49  2  0
 49 23  1  0
M  END
> <name>
CCI_2022

> <id>
31498

> <plate>
HYCPK24645

> <well>
O18

> <supplier_cmpd_name>
Itraconazole

> <ctcr_id>
7508

> <supplier_cmpd_id>
HY-17514

> <smiles>
CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4

> <pd_targets>
{MAPK1,LMNA,MAPT,CYP3A4,CYP8B1,HIF1A,ABCB1,KMT2A,MEN1,CYP51B,ABCB11,AVPR2,ABCB1A,ABCB1B,CCR4,CXCR1,FYN,CYP51A1,ERG11}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor",Transporter,"Epigenetic regulator","Membrane receptor",Kinase,"Cytochrome P450",Oxidoreductase,"Primary active transpor
ter",Protease,Reader,"Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 3","ATP-binding cassette","Cysteine protease",Bromodomain,"Cytochrome P450 family 51","Peptide recep
tor (family A GPCR)","CMGC protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 51A","Short peptide receptor (family A GPCR)","Chemoki
ne receptor","TK protein kinase group","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 51A1","Vasopressin and oxytocin receptor","CC chemokine r
eceptor","CXC chemokine receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","ATP-binding cassette transporter family","G protein-coupled receptors","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,
"CLK families","CYP3 family",CYP5,"CYP7 and CYP8 families","ABCB subfamily","Vasopressin and oxytocin receptors","Chemokine receptors","Receptor kinases",CYP39,"CYP46 and CYP51 families","Mitogen-acti
vated protein kinases (MAP kinases)","TK: Tyrosine kinase","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Neuronal System",Metabolism,"Cellular responses to external stimuli",Disease,"Signal Transduction","Innate Immune System",Mitotic,"Transmission across Chemical Synapses"
,"Metabolism of lipids","Biological oxidations","Cellular responses to stress","Abacavir transport and metabolism","Infectious disease","Signaling by GPCR","Toll-like Receptor Cascades","M Phase","Neu
rotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Aba
cavir transmembrane transport","Metabolism of steroids","Leishmania infection","GPCR ligand binding","HIV Infection","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Activation 
of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Host Interactions of HIV factors","MyD88 cascade initiated on plasma membrane","M
itotic Anaphase","Post NMDA receptor activation events","Biosynthesis of maresins","Endogenous sterols","Synthesis of bile acids and bile salts","Anti-inflammatory response favouring Leishmania parasi
te infection","Peptide ligand-binding receptors","The role of Nef in HIV-1 replication and disease pathogenesis","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstre
am of NMDARs","Biosynthesis of maresin-like SPMs","Sterols are 12-hydroxylated by CYP8B1","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cyt
okines production","Chemokine receptors bind chemokines","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAP
K targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{itraconazole,Oriconazole,84625-61-6,84625616,Sporanox,"Itrizole (TN)","Sporanox (TN)",ITCZ,"Itraconazole (Sporanox)","Itraconazol (Spanish)","Itraconazolum (Latin)",CHEMBL22587,C35H38Cl2N8O4,cis-Itra
conazole,cisItraconazole,CHEBI:6076,ITZ,DSSTox_CID_3180,DSSToxCID3180,DSSTox-CID-3180,"DSSTox CID 3180",DSSTox_RID_76908,DSSToxRID76908,DSSTox-RID-76908,"DSSTox RID 76908",DS,S2476,Itraconazole}

> <pdid>
PD002960

> <targets>
{Others,Antibiotic,Autophagy,Cytochrome P450,Fungal,Hedgehog}

> <classes>
{Anti-infection,Autophagy,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
{55283}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.2118   -4.5809    0.0000 C   0  0
    6.7043   -4.4313    0.0000 C   0  0
    7.5798   -5.6492    0.0000 C   0  0
    7.3222   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    8.8153   -2.9121    0.0000 C   0  0
    9.4277   -1.5427    0.0000 C   0  0
   10.9198   -1.3883    0.0000 C   0  0
   11.7995   -2.6033    0.0000 C   0  0
   13.2915   -2.4489    0.0000 F   0  0
   11.1871   -3.9726    0.0000 C   0  0
    9.6951   -4.1270    0.0000 C   0  0
    9.0828   -5.4963    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
31499

> <plate>
HYCPK24635

> <well>
C4

> <supplier_cmpd_name>
Ipfencarbazone

> <ctcr_id>
14293

> <supplier_cmpd_id>
HY-17515

> <smiles>
CC(C)N(C(=O)N1C=NN(C1=O)c2ccc(Cl)cc2Cl)c3ccc(F)cc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17515,Ipfencarbazone,Ipfencarbazone}

> <pdid>
PD101218

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5010   -0.7502    0.0000 C   0  0
    7.7999   -1.5000    0.0000 C   0  0
    9.0999    0.7500    0.0000 S   0  0
   10.3992    0.0004    0.0000 O   0  0
   10.3988    1.5002    0.0000 O   0  0
    9.0999    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
M  END
> <name>
CCI_2022

> <id>
31500

> <plate>
HYCPK24640

> <well>
F17

> <supplier_cmpd_name>
Aldicarb (sulfone)

> <ctcr_id>
15157

> <supplier_cmpd_id>
HY-17530

> <smiles>
CNC(=O)O\N=C\C(C)(C)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17530,"Aldicarb (sulfone)","Aldicarb (sulfone)"}

> <pdid>
PD052608

> <targets>
{AChE}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    9.0995   -5.2387    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   11.6975   -0.7386    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8004   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    5.1998   -2.9940    0.0000 C   0  0
    3.9011   -3.7445    0.0000 C   0  0
    5.2001   -4.4940    0.0000 C   0  0
    6.4989   -3.7440    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
31501

> <plate>
HYCPK24635

> <well>
M19

> <supplier_cmpd_name>
Chromafenozide

> <ctcr_id>
14413

> <supplier_cmpd_id>
HY-17533

> <smiles>
Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCCc3c2C)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ANS118,HY-17533,Chromafenozide,Chromafenozide}

> <pdid>
PD101200

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    6.7450  -12.4480    0.0000 C   0  0
    8.0378  -11.6872    0.0000 C   0  0
    6.7824  -11.0286    0.0000 C   0  0
    5.9087   -9.8084    0.0000 C   0  0
    6.3821   -8.3851    0.0000 C   0  0
    5.1746   -7.5169    0.0000 C   0  0
    3.9552   -8.3683    0.0000 N   0  0
    4.4088   -9.7980    0.0000 N   0  0
    5.1820   -6.0161    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
31502

> <plate>
HYCPK24638

> <well>
B17

> <supplier_cmpd_name>
APY29

> <ctcr_id>
11608

> <supplier_cmpd_id>
HY-17537

> <smiles>
C1CC1c1cc(n[nH]1)Nc1nc(ncc1)Nc1cc2c(cc1)nc[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APY29,1216665-49-4,1216665494,"APY 29",APY-29,"APY 29;APY-29","APY 29;APY29",CHEMBL1231018,SCHEMBL12045464,SCHEMBL20438003,SCHEMBL21067744,EX-A305,EXA305,BCP09071,MFCD28023582,s6623,ZINC40163635,AKOS
024458384,DB07382,NCGC00379217-02,NCGC0037921702,NCGC00379217-03,NCGC0037921703,AK547105,BS-14553,BS14553,DA-47145,DA47145,HY-175,HY175,T3654}

> <pdid>
PD005839

> <targets>
{IRE1¦Á,IRE1}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{42627755}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    5.9951   -8.5916    0.0000 C   0  0
    4.4995   -8.4778    0.0000 C   0  0
    3.6534   -9.7165    0.0000 C   0  0
    5.1489   -9.8299    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  2  0
M  END
> <name>
CCI_2022

> <id>
31503

> <plate>
HYCPK24641

> <well>
O13

> <supplier_cmpd_name>
ZLN005

> <ctcr_id>
7914

> <supplier_cmpd_id>
HY-17538

> <smiles>
CC(C)(C)c1ccc(cc1)c2[nH]c3ccccc3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{ZLN005,49671-76-3,49671763,2-(4-(tert-butyl)phenyl)-1H-benzo(d)imidazole,2(4(tertbutyl)phenyl)1Hbenzo(d)imidazole,2-(4-tert-butylphenyl)-1H-benzimidazole,2(4tertbutylphenyl)1Hbenzimidazole,2-(4-tert-
butylphenyl)-1H-benzo(d)imidazole,2(4tertbutylphenyl)1Hbenzo(d)imidazole,CBMicro_034305,CBMicro034305,CBMicro-034305,"CBMicro 034305",SCHEMBL6755306,CHEMBL4303368,AOB6265,DTXSID60358473,EX-A690,EXA690
,"ZLN 005",HMS3653P03,ZINC,T1802,S7447}

> <pdid>
PD010312

> <targets>
{Autophagy,PGC-1±}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{899323}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0041    7.5017    0.0000 C   0  0
    1.2955    8.2523    0.0000 C   0  0
    2.5945    7.5021    0.0000 O   0  0
    1.2963    9.7531    0.0000 N   0  0
    2.5959   10.5038    0.0000 C   0  0
    2.5988   12.0038    0.0000 C   0  0
    3.8992   12.7514    0.0000 C   0  0
    5.1969   11.9989    0.0000 C   0  0
    5.1940   10.4989    0.0000 C   0  0
    3.8936    9.7514    0.0000 N   0  0
    6.4979   12.7469    0.0000 C   0  0
    6.5032   14.2469    0.0000 C   0  0
    7.8049   14.9924    0.0000 N   0  0
    9.1013   14.2379    0.0000 C   0  0
    9.0961   12.7380    0.0000 C   0  0
    7.7945   11.9925    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 28 29  2  0
 29  8  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
31504

> <plate>
HYCPK24646

> <well>
C7

> <supplier_cmpd_name>
LGK974

> <ctcr_id>
7896

> <supplier_cmpd_id>
HY-17545

> <smiles>
Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C

> <pd_targets>
{WNT3A,PORCN}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Membrane bound O-acyltransferases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","Signaling by RNF43 mutants","LGK974 inhibits PORCN"}

> <broad_targets>
{PORCN}

> <broad_moa>
{"porcupine inhibitor"}

> <synonyms>
{ZINC95930187,AKOS025211913,1243244-14-5,1243244145,LGK-974,LGK974,WNT-974,WNT974,"LGK 974",UNII-U27F40013Q,UNIIU27F40013Q,CHEBI:78030,CHEMBL3188386,"LGK974 (WNT974)",U27F40013Q,MLS006011002,SCHEMBL17
23611,GTPL11167,HMS3653G11,BCP08495,EX-A1402,EXA1402,2140AH,BBL102809,BDBM501,T2618,S7143}

> <pdid>
PD010599

> <targets>
{Porcupine}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
{46926973}

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 P   0  0
    6.5000    2.2500    0.0000 O   0  0
    5.2010    1.5002    0.0000 O   0  5
    7.7999    0.0000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0  1  0  0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9992    0.0004    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  1
M  CHG  2   2   1  10  -1
M  END
> <name>
CCI_2022

> <id>
31505

> <plate>
HYCPK24640

> <well>
D15

> <supplier_cmpd_name>
sn-Glycero-3-phosphocholine

> <ctcr_id>
11361

> <supplier_cmpd_id>
HY-17552

> <smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline Alfoscerate",SN-glycero-3-phosphocholine,SNglycero3phosphocholine,28319-77-9,28319779,"Choline glycerophosphate",Glycerophosphocholine,Glycerophosphorylcholine,"Choline Alphoscerate",L-alpha
-Glycerophosphorylcholine,LalphaGlycerophosphorylcholine,L-alpha-Glycerophosphocholine,LalphaGlycerophosphocholine,"Cholini gly",T4439}

> <pdid>
PD012340

> <targets>
{AChE,Endogenous Metabolite}

> <classes>
{Neuroscience,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{657272}

$$$$
CCI_2022
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
   10.2865   -4.1326    0.0000 Cl  0  0
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <name>
CCI_2022

> <id>
31506

> <plate>
HYCPK24640

> <well>
L16

> <supplier_cmpd_name>
Meclofenoxate (hydrochloride)

> <ctcr_id>
16097

> <supplier_cmpd_id>
HY-17555

> <smiles>
Cl.CN(C)CCOC(=O)COc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17555,"Meclofenoxate (hydrochloride)","Meclofenoxate (hydrochloride)"}

> <pdid>
PD013213

> <targets>
{iGluR,nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 69 71  0  0  1  0            999 V2000
   -3.4243    3.4271    0.0000 C   0  0
   -2.4625    2.2761    0.0000 C   0  0
   -0.9838    2.5327    0.0000 C   0  0  2  0  0  0
   -0.4674    3.9410    0.0000 C   0  0
   -0.0215    1.3810    0.0000 C   0  0  1  0  0  0
   -0.5345   -0.0285    0.0000 C   0  0
   -2.0117   -0.2892    0.0000 O   0  0
    0.4306   -1.1779    0.0000 N   0  0
   -0.0825   -2.5875    0.0000 C   0  0  2  0  0  0
    0.8826   -3.7369    0.0000 C   0  0
    0.5406   -4.6766    0.0000 O   0  0
    2.3607   -3.4767    0.0000 N   0  0
    3.3258   -4.6261    0.0000 C   0  0  2  0  0  0
    4.8039   -4.3660    0.0000 C   0  0
    5.7679   -5.5152    0.0000 O   0  0
    5.3170   -2.9564    0.0000 N   0  0
    6.7951   -2.6963    0.0000 C   0  0  1  0  0  0
    7.3081   -1.2867    0.0000 C   0  0
    6.3430   -0.1374    0.0000 S   0  0
    6.8561    1.2722    0.0000 S   0  0
    5.8910    2.4216    0.0000 C   0  0
    6.4040    3.8311    0.0000 C   0  0  1  0  0  0
    5.4389    4.9805    0.0000 C   0  0
    5.9520    6.3901    0.0000 O   0  0
    3.9608    4.7204    0.0000 N   0  0
    3.4478    3.3108    0.0000 C   0  0  2  0  0  0
    1.9697    3.0507    0.0000 C   0  0
    1.0057    4.1999    0.0000 O   0  0
    1.4566    1.6412    0.0000 N   0  0
    4.4148    2.1631    0.0000 C   0  0
    3.9053    0.7514    0.0000 C   0  0
    5.2048    0.0022    0.0000 C   0  0
    5.2058   -1.4978    0.0000 C   0  0
    3.9072   -2.2487    0.0000 C   0  0
    2.6077   -1.4995    0.0000 C   0  0
    2.6067    0.0005    0.0000 C   0  0
    3.9082   -3.7487    0.0000 O   0  0
    7.3888    4.0049    0.0000 N   0  0
    7.7622   -3.8440    0.0000 C   0  0
    7.2516   -5.2544    0.0000 O   0  0
    9.2398   -3.5813    0.0000 N   0  0
    9.8712   -2.2347    0.0000 C   0  0
   11.3573   -2.4383    0.0000 C   0  0
   11.6229   -3.9146    0.0000 C   0  0
   10.3009   -4.6234    0.0000 C   0  0  1  0  0  0
   10.0831   -6.1057    0.0000 C   0  0
   10.8674   -6.7260    0.0000 O   0  0
    8.6884   -6.6599    0.0000 N   0  0
    8.4701   -8.1448    0.0000 C   0  0  1  0  0  0
    9.6491   -9.0735    0.0000 C   0  0
   11.0432   -8.5177    0.0000 C   0  0
   12.2216   -9.4458    0.0000 C   0  0
   11.1866   -7.5280    0.0000 C   0  0
    7.0754   -8.6991    0.0000 C   0  0
    5.8989   -7.7685    0.0000 O   0  0
    6.8571  -10.1840    0.0000 N   0  0
    5.4624  -10.7383    0.0000 C   0  0
    5.2441  -12.2231    0.0000 C   0  0
    3.8501  -12.7771    0.0000 O   0  0
    6.4205  -13.1537    0.0000 N   0  0
    2.8096   -6.0354    0.0000 C   0  0
    1.3312   -6.2939    0.0000 C   0  0
    0.8153   -7.7024    0.0000 O   0  0
    0.6898   -5.5267    0.0000 N   0  0
   -1.5610   -2.8451    0.0000 C   0  0
   -2.5241   -1.6940    0.0000 C   0  0
   -4.0027   -1.9516    0.0000 C   0  0
   -4.9652   -0.8011    0.0000 O   0  0
   -4.5181   -3.3602    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  5 29  1  6
 26 30  1  1
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 31  1  0
 34 37  1  0
 22 38  1  1
 17 39  1  1
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 41  1  0
 45 46  1  1
 46 47  2  0
 46 48  1  0
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 49 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 13 61  1  6
 61 62  1  0
 62 63  2  0
 62 64  1  0
  9 65  1  6
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
M  END
> <name>
CCI_2022

> <id>
31507

> <plate>
HYCPK24639

> <well>
J7

> <supplier_cmpd_name>
Oxytocin

> <ctcr_id>
12837

> <supplier_cmpd_id>
HY-17571

> <smiles>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

> <pd_targets>
{AVPR1A,AVPR1B,AVPR2,OXTR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","P
eptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Vasopressin-like receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{AVPR1A,AVPR1B,AVPR2,OXTR}

> <broad_moa>
{"oxytocin receptor agonist"}

> <synonyms>
{OXYTOCIN,50-56-6,50566,Pitocin,Ocytocin,Syntocinon,Endopituitrina,Orasthin,Oxitocina,Oxytocine,Oxytocinum,"Oxytocin acetate",alpha-Hypophamine,alphaHypophamine,(1-Hemicystine)oxytocin,(1Hemicystine)o
xytocin,"Piton S","3-Isoleucine-8-leucine vasopressin","3Isoleucine8leucine vasopressin",UNII-1JQS135EYN,UNII1JQS135EYN,Oxytoc,T5026,"Oxytocin (Syntocinon)"}

> <pdid>
PD014454

> <targets>
{Oxytocin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{439302}

$$$$
CCI_2022
  SciTegic11012413012D

 11 13  0  0  0  0            999 V2000
   -3.3392   -0.4276    0.0000 S   0  0
   -2.0404   -1.1781    0.0000 P   0  0
   -0.7500   -0.4330    0.0000 N   0  0
    0.7500   -0.4330    0.0000 C   0  0
    0.0000    0.8660    0.0000 C   0  0
   -2.0414   -2.6789    0.0000 N   0  0
   -1.2921   -3.8869    0.0000 C   0  0
   -2.7921   -3.8859    0.0000 C   0  0
   -2.0402    0.3227    0.0000 N   0  0
   -1.2900    1.5301    0.0000 C   0  0
   -2.7900    1.5303    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
M  END
> <name>
CCI_2022

> <id>
31508

> <plate>
HYCPK24645

> <well>
A17

> <supplier_cmpd_name>
Thio-TEPA

> <ctcr_id>
2806

> <supplier_cmpd_id>
HY-17574

> <smiles>
S=[P](N1CC1)(N2CC2)N3CC3

> <pd_targets>
{HBB,HPGD,LMNA,CYP3A4,CYP2B6,CYP2B1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2B","Cytochrome P450 3A4"
,"Cytochrome P450 2B6","Cytochrome P450 2B1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cell Cycle","Innate Immune System","Metabolism of lipids",Mitotic,"Biological oxidations","Neutrophil degranulation","Biosynthesis of specialized proresolving mediators (S
PMs)","M Phase","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Biosynthesis of D-series 
resolvins","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refo
rmation"}

> <broad_targets>
{CYP2B6,CYP3A4}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{thiotepa,THIO-TEPA,THIOTEPA,52-24-4,52244,Triethylenethiophosphoramide,Thiophosphamide,Thioplex,Tiofosfamid,Tiofosyl,Thiofozil,Tespamin,Girostan,Oncotepa,Tespamine,Tiofozil,Stepa,Oncotiotepa,Thiotef,
Tifosyl,Oncothio-tepa,Oncothiotepa,TESPA,Tio-tef,Tiotef,Thio-Tep,ThioTep,Tri(aziridin-1-y,Tri(aziridin1y,T1250,6396,1503324,"NSC 6396",Thiotepa}

> <pdid>
PD000999

> <targets>
{Antibiotic,Bacterial,DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5453}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    8.8990    0.8119    0.0000 O   0  0
    6.3990    0.8119    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 23 24  1  0
 24  8  1  0
 24 25  2  0
 25  5  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   2  -1  22   1
M  END
> <name>
CCI_2022

> <id>
31509

> <plate>
HYCPK24643

> <well>
I16

> <supplier_cmpd_name>
Berberine (chloride hydrate)

> <ctcr_id>
16172

> <supplier_cmpd_id>
HY-17577

> <smiles>
O.[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Natural Yellow 18 (chloride hydrate)",HY-17577,"Berberine (chloride hydrate)","Berberine (chloride hydrate)"}

> <pdid>
PD006954

> <targets>
{Antibiotic,Autophagy,Bacterial,Reactive Oxygen Species,Topoisomerase}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 75 78  0  0  1  0            999 V2000
   -8.6451  -15.4034    0.0000 C   0  0
   -7.2310  -14.9031    0.0000 C   0  0
   -6.9561  -13.4277    0.0000 C   0  0  2  0  0  0
   -8.3608  -12.9015    0.0000 C   0  0
   -5.7977  -12.4734    0.0000 C   0  0
   -6.0441  -10.9929    0.0000 C   0  0  2  0  0  0
   -7.4488  -10.4668    0.0000 C   0  0
   -4.8857  -10.0386    0.0000 C   0  0
   -5.1321   -8.5582    0.0000 C   0  0
   -3.9737   -7.6039    0.0000 C   0  0
   -3.6988   -6.1284    0.0000 C   0  0
   -2.5405   -5.1741    0.0000 C   0  0
   -2.7868   -3.6936    0.0000 C   0  0
   -1.6285   -2.7393    0.0000 C   0  0
   -1.8748   -1.2589    0.0000 C   0  0
   -1.1127    0.0341    0.0000 C   0  0
    0.3016    0.5339    0.0000 O   0  0
   -2.2530    1.0098    0.0000 N   0  0
   -1.9800    2.4800    0.0000 C   0  0  1  0  0  0
   -0.5400    3.2500    0.0000 C   0  0
    0.4500    2.2900    0.0000 C   0  0  1  0  0  0
   -0.0753    0.8850    0.0000 O   0  0
    2.4700    2.4000    0.0000 C   0  0  1  0  0  0
    3.2398    3.6874    0.0000 O   0  0
    3.3800    0.4600    0.0000 N   0  0
    2.2700   -0.4300    0.0000 C   0  0
    0.9651    0.3098    0.0000 O   0  0
    2.0200   -2.2500    0.0000 C   0  0  2  0  0  0
    3.4400   -2.7700    0.0000 C   0  0  1  0  0  0
    4.6998   -1.9558    0.0000 O   0  0
    3.3200   -4.4300    0.0000 C   0  0
    1.6300   -4.4300    0.0000 C   0  0
    0.6300   -3.1600    0.0000 N   0  0
   -0.1300   -4.3000    0.0000 C   0  0
    0.7323   -5.5274    0.0000 O   0  0
   -1.7500   -4.7000    0.0000 C   0  0  1  0  0  0
   -3.2700   -4.4300    0.0000 N   0  0
   -4.1200   -3.5100    0.0000 C   0  0
   -3.1603   -2.3572    0.0000 O   0  0
   -5.7500   -2.4800    0.0000 C   0  0
   -7.3800   -2.8600    0.0000 N   0  0
   -8.4900   -1.6700    0.0000 C   0  0
   -9.9521   -2.0052    0.0000 O   0  0
   -8.0200   -0.1500    0.0000 C   0  0  2  0  0  0
   -9.8500   -0.3900    0.0000 C   0  0
  -10.5000    0.9400    0.0000 C   0  0  1  0  0  0
  -11.9916    1.0986    0.0000 O   0  0
   -9.6900    1.9700    0.0000 C   0  0
   -8.2600    1.6200    0.0000 N   0  0
   -7.0800    2.6900    0.0000 C   0  0
   -7.4213    4.1507    0.0000 O   0  0
   -5.5000    2.2400    0.0000 C   0  0
   -4.6900    3.6100    0.0000 N   0  0
   -3.0500    3.7400    0.0000 C   0  0
   -2.4744    5.1252    0.0000 O   0  0
   -5.4432    0.7449    0.0000 C   0  0  1  0  0  0
   -4.1163    0.0454    0.0000 C   0  0
   -6.7122   -0.0549    0.0000 O   0  0
   -6.5766   -1.2261    0.0000 C   0  0  2  0  0  0
   -5.9030    0.1141    0.0000 O   0  0
   -7.9551   -1.8197    0.0000 C   0  0  1  0  0  0
   -9.1574   -0.9229    0.0000 O   0  0
   -8.1312   -3.3102    0.0000 C   0  0
   -9.5080   -3.9055    0.0000 C   0  0
   -9.6810   -5.3955    0.0000 C   0  0
   -8.4771   -6.2903    0.0000 C   0  0
   -8.6501   -7.7803    0.0000 O   0  0
   -7.1002   -5.6951    0.0000 C   0  0
   -6.9273   -4.2051    0.0000 C   0  0
   -1.7597   -6.2089    0.0000 C   0  0  2  0  0  0
   -0.4658   -6.9677    0.0000 O   0  0
   -3.0643   -6.9510    0.0000 C   0  0
   -3.0749   -8.4518    0.0000 C   0  0
   -4.3787   -9.1934    0.0000 O   0  0
   -1.7809   -9.2105    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  2  0
 28 26  1  6
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 44  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 19  1  0
 54 55  2  0
 52 56  1  0
 56 57  1  1
 56 58  1  0
 40 59  1  0
 59 60  1  1
 59 61  1  0
 61 62  1  6
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66 68  1  0
 68 69  2  0
 69 63  1  0
 36 70  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
M  END
> <name>
CCI_2022

> <id>
31510

> <plate>
HYCPK24636

> <well>
C3

> <supplier_cmpd_name>
Pneumocandin B0

> <ctcr_id>
14485

> <supplier_cmpd_id>
HY-17578

> <smiles>
CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@H](O)CC(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-688786,HY-17578,"Pneumocandin B0","Pneumocandin B0"}

> <pdid>
PD057071

> <targets>
{Antibiotic,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 72 75  0  0  0  0            999 V2000
    6.7266    5.4850    0.0000 C   0  0
    5.2505    5.7518    0.0000 C   0  0
    4.2802    4.6068    0.0000 C   0  0
    2.8012    4.3567    0.0000 C   0  0
    2.2785    2.9498    0.0000 C   0  0
    0.7995    2.6996    0.0000 C   0  0
    0.2768    1.2927    0.0000 C   0  0
    1.2331    0.1360    0.0000 C   0  0
    0.7104   -1.2708    0.0000 C   0  0
    1.6668   -2.4276    0.0000 C   0  0
    3.1457   -2.1774    0.0000 C   0  0
    4.1021   -3.3341    0.0000 C   0  0
    3.5790   -4.7399    0.0000 O   0  0
    5.5810   -3.0839    0.0000 O   0  0
    6.1037   -1.6770    0.0000 C   0  0
    7.5827   -1.4269    0.0000 C   0  0
    8.1054   -0.0200    0.0000 C   0  0
    7.1491    1.1367    0.0000 C   0  0
    7.6718    2.5436    0.0000 C   0  0
    6.7155    3.7003    0.0000 C   0  0
    5.2365    3.4501    0.0000 C   0  0
    6.1908    2.2918    0.0000 O   0  0
    7.6712    2.5381    0.0000 C   0  0
    8.6489    3.6757    0.0000 C   0  0
   10.1230    3.3980    0.0000 C   0  0
   10.6194    1.9825    0.0000 C   0  0
    9.6419    0.8448    0.0000 C   0  0
    8.1678    1.1226    0.0000 O   0  0
   11.1221    0.6019    0.0000 C   0  0
    8.6379   -0.2696    0.0000 C   0  0
   11.9119    1.2196    0.0000 O   0  0
   13.2193    1.9566    0.0000 C   0  0
   13.2343    3.4565    0.0000 O   0  0
   14.5118    1.1937    0.0000 C   0  0
   15.8184    1.9303    0.0000 C   0  0
   14.4968   -0.3063    0.0000 C   0  0
   11.1005    4.5357    0.0000 O   0  0
    8.1525    5.0912    0.0000 O   0  0
    7.2385    5.1061    0.0000 C   0  0
    5.6701    0.8865    0.0000 C   0  0
    4.8108   -0.9149    0.0000 C   0  0
    3.5053   -1.6536    0.0000 C   0  0
    4.8234    0.5850    0.0000 O   0  0
    2.1867   -1.0229    0.0000 C   0  0
    0.7073   -1.2754    0.0000 O   0  0
    0.1852   -2.6825    0.0000 C   0  0
    0.6866   -4.0962    0.0000 C   0  0
   -0.2870   -5.2373    0.0000 C   0  0
   -1.7620   -4.9647    0.0000 C   0  0
   -2.2635   -3.5510    0.0000 C   0  0
   -1.2899   -2.4099    0.0000 O   0  0
   -3.7385   -3.2784    0.0000 C   0  0
   -2.7385   -6.1044    0.0000 O   0  0
   -4.0310   -5.3415    0.0000 C   0  0
   -4.0160   -3.8416    0.0000 O   0  0
   -5.3384   -6.0785    0.0000 C   0  0
   -6.6313   -5.3179    0.0000 C   0  0
   -7.9364   -6.0572    0.0000 C   0  0
   -7.9488   -7.5571    0.0000 C   0  0
   -6.6560   -8.3178    0.0000 C   0  0
   -5.3508   -7.5786    0.0000 C   0  0
   -4.0580   -8.3393    0.0000 O   0  0
   -6.6684   -9.8178    0.0000 Cl  0  0
   -9.2540   -8.2964    0.0000 O   0  0
   -9.2292   -5.2965    0.0000 Cl  0  0
   -6.6220   -3.8171    0.0000 C   0  0
   -7.9159   -3.0583    0.0000 C   0  0
    0.2144   -6.6510    0.0000 O   0  0
    2.1618   -4.3721    0.0000 O   0  0
    2.6612   -5.7865    0.0000 C   0  0
   -0.1568    3.8552    0.0000 O   0  0
    3.2348    1.7942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 27 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 25 37  1  0
 24 38  1  0
 20 39  1  0
 18 40  1  0
 15 41  1  0
 41 42  1  0
 41 43  1  0
 11 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 56  1  0
 61 62  1  0
 60 63  1  0
 59 64  1  0
 58 65  1  0
 57 66  1  0
 66 67  1  0
 48 68  1  0
 47 69  1  0
 69 70  1  0
  6 71  1  0
  5 72  1  0
M  END
> <name>
CCI_2022

> <id>
31511

> <plate>
HYCPK24644

> <well>
L18

> <supplier_cmpd_name>
Fidaxomicin

> <ctcr_id>
7310

> <supplier_cmpd_id>
HY-17580

> <smiles>
CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C

> <pd_targets>
{RPOA,RPOB,RPOC,RPOZ,SIGA1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{Fidaxomicin,"Tiacumicin B",Dificid,Dificlir,Lipiarmycin,OPT-80,OPT80,Lipiarmicin,Difimicin,PAR-101,PAR101,873857-62-6,873857626,UNII-Z5N076G8YQ,UNIIZ5N076G8YQ,Z5N076G8YQ,"Lipiarmycin A3","Clostomicin
 B1","R-Tiacumicin B","RTiacumicin B","Lipiarmycin A 3","Fidaxomicin (USAN:INN)",Lipiarrmycin,PAR,S4227}

> <pdid>
PD012451

> <targets>
{Others,Antibiotic,Apoptosis,Bacterial}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{10034073}

$$$$
CCI_2022
  SciTegic11012413012D

101106  0  0  1  0            999 V2000
    3.4594    6.7599    0.0000 C   0  0
    2.1611    6.0085    0.0000 C   0  0  1  0  0  0
    0.8615    6.7576    0.0000 O   0  0
    2.1631    4.5077    0.0000 C   0  0
    1.1989    3.3586    0.0000 N   0  0
    1.7127    1.9485    0.0000 C   0  0
    3.1899    1.6882    0.0000 O   0  0
    0.7485    0.7994    0.0000 C   0  0  2  0  0  0
    1.2623   -0.6108    0.0000 C   0  0
    2.7402   -0.8718    0.0000 S   0  0
    3.2540   -2.2820    0.0000 S   0  0
    4.7319   -2.5431    0.0000 C   0  0
    5.2457   -3.9532    0.0000 C   0  0  2  0  0  0
    4.3986   -2.6360    0.0000 N   0  0
    4.9511   -1.2405    0.0000 C   0  0
    6.4349   -1.0212    0.0000 O   0  0
    4.0189   -0.0653    0.0000 C   0  0  1  0  0  0
    2.5351   -0.2847    0.0000 N   0  0
    4.5714    1.3301    0.0000 C   0  0
    6.0560    1.5504    0.0000 S   0  0
    6.6085    2.9458    0.0000 S   0  0
    8.0931    3.1660    0.0000 C   0  0
    9.0252    1.9908    0.0000 C   0  0  2  0  0  0
   10.5098    2.2110    0.0000 N   0  0
   11.4419    1.0358    0.0000 C   0  0
   12.6524    1.9216    0.0000 O   0  0
   12.0583    0.1208    0.0000 C   0  0  2  0  0  0
   13.0225    1.2699    0.0000 C   0  0
   12.5087    2.6801    0.0000 S   0  0
   11.0308    2.9412    0.0000 S   0  0
   10.5170    4.3513    0.0000 C   0  0
    9.0391    4.6124    0.0000 C   0  0  2  0  0  0
    8.5253    6.0226    0.0000 N   0  0
    7.0474    6.2836    0.0000 C   0  0
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    4.6052    5.3957    0.0000 N   0  0
    3.6411    4.2466    0.0000 C   0  0
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    5.9154    0.2072    0.0000 C   0  0
    6.8762   -0.9457    0.0000 C   0  0
    7.3875   -2.3559    0.0000 C   0  0
    8.8644   -2.6183    0.0000 C   0  0
    9.8301   -1.4705    0.0000 C   0  0
   11.3070   -1.7329    0.0000 O   0  0
    9.3189   -0.0603    0.0000 C   0  0
    7.8420    0.2021    0.0000 C   0  0
    5.1329    2.3669    0.0000 C   0  0
    3.8332    1.6182    0.0000 O   0  0
    5.1339    3.8669    0.0000 O   0  0
   12.5721   -1.2893    0.0000 N   0  0
   11.6079   -2.4384    0.0000 C   0  0
   10.1307   -2.1782    0.0000 O   0  0
   12.1217   -3.8485    0.0000 C   0  0  2  0  0  0
   13.6002   -4.1061    0.0000 C   0  0
   14.1174   -5.5150    0.0000 C   0  0
   15.5948   -5.7746    0.0000 C   0  0
   16.1087   -7.1838    0.0000 C   0  0
   15.1453   -8.3335    0.0000 C   0  0
   15.6593   -9.7427    0.0000 O   0  0
   13.6679   -8.0740    0.0000 C   0  0
   13.1540   -6.6648    0.0000 C   0  0
   11.1575   -4.9976    0.0000 N   0  0
    9.6796   -4.7365    0.0000 C   0  0
    9.1668   -3.3269    0.0000 O   0  0
    8.7154   -5.8856    0.0000 C   0  0  2  0  0  0
    9.2316   -7.2949    0.0000 C   0  0
   10.7100   -7.5534    0.0000 C   0  0
   11.2262   -8.9626    0.0000 C   0  0
   12.7037   -9.2210    0.0000 O   0  0
   10.2640  -10.1134    0.0000 O   0  0
    7.2374   -5.6245    0.0000 N   0  0
    6.7237   -4.2143    0.0000 C   0  0
    7.6878   -3.0653    0.0000 O   0  0
    7.2338    5.3814    0.0000 C   0  0
    5.8980    4.6992    0.0000 O   0  0
    6.5702    6.7266    0.0000 N   0  0
    5.0725    6.8241    0.0000 C   0  0  1  0  0  0
    4.4113    8.1714    0.0000 C   0  0
    5.2467    9.4182    0.0000 C   0  0
    4.5859   10.7648    0.0000 O   0  0
    6.7434    9.3177    0.0000 N   0  0
    4.2385    5.5763    0.0000 C   0  0
    4.9021    4.2311    0.0000 O   0  0
    2.7408    5.6738    0.0000 N   0  0
    4.1943    5.2587    0.0000 C   0  0
    4.2523    3.7598    0.0000 C   0  0
    2.8448    3.2414    0.0000 C   0  0
    1.9068    4.4261    0.0000 C   0  0  1  0  0  0
    0.4091    4.5235    0.0000 C   0  0
   -0.2545    5.8687    0.0000 O   0  0
   -0.4249    3.2758    0.0000 N   0  0
   -1.9226    3.3732    0.0000 C   0  0  1  0  0  0
   -2.5862    4.7185    0.0000 C   0  0
   -2.7566    2.1255    0.0000 C   0  0
   -4.2534    2.2236    0.0000 O   0  0
   -2.0930    0.7803    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38  4  1  0
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 32 40  1  1
 40 41  2  0
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 43 42  1  1
 43 44  1  0
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 66 60  1  0
 58 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  6
 71 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 70 76  1  0
 76 77  1  0
 77 13  1  0
 77 78  2  0
 23 79  1  0
 79 80  2  0
 79 81  1  0
 81 82  1  0
 82 83  1  6
 83 84  1  0
 84 85  2  0
 84 86  1  0
 82 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 93 92  1  1
 93 89  1  0
 93 94  1  0
 94 95  2  0
 94 96  1  0
 96 97  1  0
 97 98  1  6
 97 99  1  0
 99100  2  0
 99101  1  0
101  8  1  0
M  END
> <name>
CCI_2022

> <id>
31512

> <plate>
HYCPK24639

> <well>
J3

> <supplier_cmpd_name>
Linaclotide

> <ctcr_id>
15040

> <supplier_cmpd_id>
HY-17584

> <smiles>
C[C@@H](O)C1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N[C@@H](CC(=O)
N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C)C(=O)N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17584,Linaclotide,Linaclotide}

> <pdid>
PD001153

> <targets>
{Guanylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
    9.0933    0.7644    0.0000 C   0  0
    7.7919    1.5103    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 16  1  0
M  END
> <name>
CCI_2022

> <id>
31513

> <plate>
HYCPK24637

> <well>
D7

> <supplier_cmpd_name>
Chloroquine

> <ctcr_id>
14660

> <supplier_cmpd_id>
HY-17589A

> <smiles>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17589A,Chloroquine,Chloroquine}

> <pdid>
PD009894

> <targets>
{Antibiotic,Autophagy,HIV,Parasite,SARS-CoV,Toll-like Receptor (TLR)}

> <classes>
{Anti-infection,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    7.6784   -1.1094    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.3164   -2.2191    0.0000 O   0  0
    0.9781   -2.6116    0.0000 C   0  0
    0.4983   -4.0328    0.0000 C   0  0
    1.4892   -5.1589    0.0000 C   0  0
    2.9599   -4.8638    0.0000 C   0  0
    3.4397   -3.4426    0.0000 C   0  0
    4.9104   -3.1475    0.0000 Cl  0  0
    2.4488   -2.3165    0.0000 C   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
M  END
> <name>
CCI_2022

> <id>
31514

> <plate>
HYCPK24644

> <well>
C14

> <supplier_cmpd_name>
Radafaxine (hydrochloride)

> <ctcr_id>
15637

> <supplier_cmpd_id>
HY-17590

> <smiles>
Cl.C[C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GW-353162A,BW-306U,HY-17590,"Radafaxine (hydrochloride)","Radafaxine (hydrochloride)"}

> <pdid>
PD019057

> <targets>
{Monoamine Transporter}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1985   -2.9860    0.0000 Cl  0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 Cl  0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
31515

> <plate>
HYCPK24636

> <well>
E13

> <supplier_cmpd_name>
Bithionol (sulfoxide)

> <ctcr_id>
14500

> <supplier_cmpd_id>
HY-17592A

> <smiles>
Oc1c(Cl)cc(Cl)cc1S(=O)c2cc(Cl)cc(Cl)c2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17592A,"Bithionol (sulfoxide)","Bithionol (sulfoxide)"}

> <pdid>
PD013742

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 60 64  0  0  1  0            999 V2000
    5.3600   -2.5900    0.0000 C   0  0  1  0  0  0
    6.6600   -1.6700    0.0000 C   0  0
    6.6243   -0.1704    0.0000 O   0  0
    7.9600   -2.5000    0.0000 C   0  0  2  0  0  0
    7.8900   -3.9900    0.0000 C   0  0
    9.1400   -4.8192    0.0000 O   0  0
    6.4900   -4.6600    0.0000 O   0  0
    6.7900   -6.0400    0.0000 C   0  0  1  0  0  0
    5.7900   -7.1200    0.0000 C   0  0  2  0  0  0
    5.4900   -8.6600    0.0000 C   0  0  1  0  0  0
    4.1500   -9.4100    0.0000 C   0  0  2  0  0  0
    2.8500   -8.8000    0.0000 C   0  0
    1.6253   -9.6661    0.0000 O   0  0
    2.6900   -7.1900    0.0000 C   0  0  1  0  0  0
    4.1300   -6.4700    0.0000 C   0  0
    4.0000   -4.8600    0.0000 C   0  0  2  0  0  0
    5.4500   -4.1900    0.0000 C   0  0  2  0  0  0
    6.3896   -5.3566    0.0000 O   0  0
    7.8727   -5.1266    0.0000 C   0  0  1  0  0  0
    8.8153   -6.2935    0.0000 C   0  0  1  0  0  0
   10.2972   -6.0606    0.0000 C   0  0  2  0  0  0
   10.8364   -4.6609    0.0000 C   0  0
    9.8939   -3.4940    0.0000 C   0  0  2  0  0  0
    8.4121   -3.7269    0.0000 O   0  0
   10.4332   -2.0943    0.0000 C   0  0
   11.2378   -7.2301    0.0000 N   0  0
   10.6966   -8.6290    0.0000 C   0  0
   12.7200   -6.9998    0.0000 C   0  0
    8.2761   -7.6932    0.0000 O   0  0
    2.7222   -5.6191    0.0000 O   0  0
    1.4010   -4.9089    0.0000 C   0  0
    4.0337   -3.3604    0.0000 C   0  0
    1.3765   -6.4655    0.0000 C   0  0
    4.2036  -10.9090    0.0000 C   0  0
    6.7300   -9.4400    0.0000 N   0  0
    7.8300   -8.6400    0.0000 C   0  0
    9.2489   -9.1266    0.0000 O   0  0
    7.4400   -7.2900    0.0000 O   0  0
    6.8087  -10.9379    0.0000 C   0  0
    8.1458  -11.6195    0.0000 C   0  0
    8.2251  -13.1182    0.0000 C   0  0
    9.5623  -13.7997    0.0000 C   0  0
    9.6416  -15.2985    0.0000 N   0  0
   10.8972  -16.0955    0.0000 C   0  0
   10.5068  -17.5438    0.0000 C   0  0
    9.0087  -17.6200    0.0000 N   0  0
    8.4733  -16.2188    0.0000 N   0  0
   11.4494  -18.7116    0.0000 C   0  0
   12.9396  -18.5909    0.0000 C   0  0
   13.7912  -19.8257    0.0000 C   0  0
   13.1477  -21.1806    0.0000 C   0  0
   11.6526  -21.3008    0.0000 C   0  0
   10.8009  -20.0661    0.0000 C   0  0
   11.0091  -22.6558    0.0000 N   0  0
    7.1935   -6.5908    0.0000 C   0  0
    8.2854   -5.8944    0.0000 C   0  0
    9.1582   -7.1143    0.0000 C   0  0
    9.2040   -3.3381    0.0000 C   0  0
    7.9936   -1.0004    0.0000 F   0  0
    4.0089   -1.9384    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 18  1  1
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 21 26  1  6
 26 27  1  0
 26 28  1  0
 20 29  1  1
 16 30  1  0
 30 31  1  0
 16 32  1  6
 14 33  1  6
 11 34  1  1
 10 35  1  6
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38  9  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 52 54  1  0
  9 55  1  6
  8 56  1  6
 56 57  1  0
  4 58  1  1
  4 59  1  0
  1 60  1  1
M  END
> <name>
CCI_2022

> <id>
31516

> <plate>
HYCPK24636

> <well>
A13

> <supplier_cmpd_name>
Solithromycin

> <ctcr_id>
11185

> <supplier_cmpd_id>
HY-17593

> <smiles>
[C@@H]1(C(=O)[C@](C(=O)O[C@@H]([C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]1O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)(OC)C)C)C)N(C(=O)O2)CCCCn1cc(nn1)c1cccc(c1)N)C)CC)(C)F)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Solithromycin,CEM-101,CEM101,Solithera,OP-1068,OP1068,"CEM 101",760981-83-7,760981837,UNII-9U1ETH79CK,UNII9U1ETH79CK,"OP 1068",9U1ETH79CK,"Solithromycin (USAN:INN)",CHEMBL1232510,SCHEMBL19114493,GTPL
10859,EX-A2272,EXA2272,OPT-1068,OPT1068,ZINC95627834,AKOS032947334,"compound 3 (PMI",T2331}

> <pdid>
PD016180

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{25242512}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 N   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -6.5040    5.2413    0.0000 C   0  0
   -5.2054    5.9922    0.0000 O   0  0
   -7.8033    5.9909    0.0000 O   0  0
    0.0031    3.0008    0.0000 N   0  3
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  5
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
  4 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END
> <name>
CCI_2022

> <id>
31517

> <plate>
HYCPK24639

> <well>
C14

> <supplier_cmpd_name>
Alofanib

> <ctcr_id>
12461

> <supplier_cmpd_id>
HY-17601

> <smiles>
CC1=CC(=C(C=C1C2=CN=CC=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alofanib,1612888-66-0,1612888660,"3-(N-(4-methyl-2-nitro-5-(pyridin-3-yl)phenyl)sulfamoyl)benzoic acid","3(N(4methyl2nitro5(pyridin3yl)phenyl)sulfamoyl)benzoic acid",RPT-835(alofanib),RPT835(alofanib
),UNII-LQX7RFK8MZ,UNIILQX7RFK8MZ,RPT-835,RPT835,LQX7RFK8MZ,ES000835,"Alofanib (INN)",Alofanib(RPT835),Syn007154,CHEMBL4594436,SCHEMBL18660613,AMY16650,B,T5122}

> <pdid>
PD098287

> <targets>
{FGFR2,Apoptosis,FGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{86280646}

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    4.8036   -3.1167    0.0000 O   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -7.7834   -3.0185    0.0000 C   0  0
   -9.0912   -0.7738    0.0000 O   0  0
   -9.0852   -2.2736    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0  1  0  0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0  1  0  0  0
   -3.4369   -7.6452    0.0000 C   0  0
   -2.8651   -9.0328    0.0000 N   0  0
   -3.7801  -10.2224    0.0000 C   0  0
   -3.2086  -11.6093    0.0000 C   0  0
   -5.2670  -10.0244    0.0000 C   0  0
   -4.9237   -7.4471    0.0000 O   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7153    0.0000 C   0  0
    7.0591   -7.0143    0.0000 C   0  0
    6.3091   -8.3134    0.0000 C   0  0
    7.0592   -9.6124    0.0000 F   0  0
    4.8091   -8.3134    0.0000 C   0  0
    4.0591   -7.0144    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 20 11  1  0
  9 21  1  0
 21 22  2  3
 22  6  1  0
 22 23  1  0
 23  4  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  2  0
 27 34  1  0
 34 35  1  0
 35 24  1  0
  2 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 36  1  0
M  END
> <name>
CCI_2022

> <id>
31518

> <plate>
HYCPK24639

> <well>
M12

> <supplier_cmpd_name>
Belizatinib

> <ctcr_id>
12624

> <supplier_cmpd_id>
HY-17603

> <smiles>
O=C(NC1=NC2=CC=C(CN3CCC(C(C)(O)C)CC3)C=C2N1[C@H]4CC[C@@H](C(NC(C)C)=O)CC4)C5=CC=C(F)C=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{"Belizatinib (WHO-DD)","Belizatinib (WHODD)",Belizatinib(TSR-011),Belizatinib(TSR011),"TSR-011 (Belizatinib)","TSR011 (Belizatinib)",Belizatinib,1357920-84-3,1357920843,"Belizatinib (TSR011)",TSR-011
,TSR011,UNII-Z8A6022P3J,UNIIZ8A6022P3J,CHEMBL2172308,Z8A6022P3J,"Belizatinib (INN)","Belizatinib (TSR-011)",SCHEMBL573248,SCHEMBL573249,T4257,T4283,SRI-011381}

> <pdid>
PD086857

> <targets>
{ALK,Trk Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{57345941}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    0.0071    7.5009    0.0000 Cl  0  0
    1.3026    5.2488    0.0000 C   0  0
    2.6051    5.9945    0.0000 C   0  0
    3.9026    5.2402    0.0000 C   0  0
    5.2054    5.9836    0.0000 C   0  0
    6.5007    5.2270    0.0000 C   0  0
    6.4931    3.7270    0.0000 C   0  0
    7.7875    2.9674    0.0000 O   0  0
    7.7778    1.4666    0.0000 C   0  0
    9.0722    0.7070    0.0000 C   0  0
    9.0625   -0.7938    0.0000 O   0  0
   10.3569   -1.5534    0.0000 C   0  0
   11.0215   -2.8101    0.0000 C   0  0
   11.7779   -1.5148    0.0000 C   0  0
    5.1903    2.9836    0.0000 C   0  0
    3.8951    3.7401    0.0000 C   0  0
    1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  1
  5 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 22 30  1  0
 30 31  2  0
 31 19  1  0
 17 32  2  0
 32 12  1  0
M  END
> <name>
CCI_2022

> <id>
31519

> <plate>
HYCPK24644

> <well>
E6

> <supplier_cmpd_name>
Bexagliflozin

> <ctcr_id>
15660

> <supplier_cmpd_id>
HY-17604

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EGT1442,EGT0001442,THR-1442,HY-17604,Bexagliflozin,Bexagliflozin}

> <pdid>
PD052430

> <targets>
{SGLT}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
   -5.8915   -3.6510    0.0000 F   0  0
   -7.3167   -4.1187    0.0000 C   0  0
   -7.6243   -5.5869    0.0000 C   0  0
   -9.0495   -6.0546    0.0000 C   0  0
   -9.3570   -7.5227    0.0000 F   0  0
  -10.1671   -5.0542    0.0000 C   0  0
   -9.8596   -3.5861    0.0000 C   0  0
  -10.9773   -2.5857    0.0000 F   0  0
   -8.4344   -3.1182    0.0000 C   0  0
   -8.1237   -1.6499    0.0000 C   0  0
   -6.6970   -1.1839    0.0000 N   0  0
   -6.3863    0.2844    0.0000 C   0  0
   -7.5023    1.2867    0.0000 O   0  0
   -4.9600    0.7500    0.0000 C   0  0
   -3.8400   -0.2700    0.0000 C   0  0
   -2.3500    0.1600    0.0000 N   0  0
   -1.2100   -0.8700    0.0000 C   0  0
    0.2700   -0.4100    0.0000 C   0  0  1  0  0  0
    1.2400   -1.6100    0.0000 O   0  0
    2.7900   -1.6100    0.0000 C   0  0  2  0  0  0
    3.7500   -0.4100    0.0000 C   0  0
    3.4200    1.0700    0.0000 C   0  0
    2.0000    1.7500    0.0000 C   0  0  1  0  0  0
    3.3900    0.2000    0.0000 C   0  0
    0.6000    1.0700    0.0000 N   0  0
   -0.5200    2.1200    0.0000 C   0  0
   -0.1809    3.5812    0.0000 O   0  0
   -1.9900    1.6700    0.0000 C   0  0
   -3.1300    2.7100    0.0000 C   0  0
   -2.7936    4.1718    0.0000 O   0  0
   -4.6200    2.2700    0.0000 C   0  0
   -5.7156    3.2945    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 20  1  0
 23 25  1  0
 25 18  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 16  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 14  1  0
 31 32  2  0
M  END
> <name>
CCI_2022

> <id>
31520

> <plate>
HYCPK24646

> <well>
C6

> <supplier_cmpd_name>
Bictegravir

> <ctcr_id>
11381

> <supplier_cmpd_id>
HY-17605

> <smiles>
Fc5cc(F)cc(F)c5CNC(=O)C2=CN3C[C@H]4O[C@@H]1CC[C@@H](C1)N4C(=O)C3=C(O)C2=O

> <pd_targets>
{SLC22A2,POL}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Hydrolase,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 cation transport"}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Bictegravir,1611493-60-7,1611493607,GS-9883,GS9883,UNII-8GB79LOJ07,UNII8GB79LOJ07,8GB79LOJ07,GS-9883-01,GS988301,"1611493-60-7 (free acid)","1611493607 (free acid)","Bictegravir (INN)","Bictegravir (
USAN:INN)","GS 9883","Bictegravir (USAN/INN)",CHEMBL3989866,SCHEMBL15914278,BDBM330048,AMY12383,BCP25703,EX-A31,EXA31,T4493}

> <pdid>
PD058975

> <targets>
{HIV-I integrase,HIV,HIV Integrase}

> <classes>
{Microbiology&virology,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{90311989}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0  1  0  0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4988    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 N   0  0
    0.7463    5.2884    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -1.6074   10.4640    0.0000 O   0  0
   -2.5814   11.6049    0.0000 C   0  0
   -3.5831    8.7781    0.0000 N   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
   -5.5622    7.0939    0.0000 C   0  0
   -6.6288    8.1305    0.0000 C   0  0
   -7.9470    7.4148    0.0000 C   0  0
   -7.6738    5.9399    0.0000 C   0  0
   -6.1866    5.7440    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
CCI_2022

> <id>
31521

> <plate>
HYCPK24639

> <well>
H9

> <supplier_cmpd_name>
Cenerimod

> <ctcr_id>
15025

> <supplier_cmpd_id>
HY-17606

> <smiles>
CCc1cc(cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACT-334441,HY-17606,Cenerimod,Cenerimod}

> <pdid>
PD058808

> <targets>
{LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -3.8943   -0.7516    0.0000 O   0  0
   -6.4954    0.7438    0.0000 C   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 C   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
   -3.9069    5.2492    0.0000 C   0  0
   -2.6104    6.0035    0.0000 O   0  0
   -5.2089    5.9957    0.0000 N   0  0
   -5.2144    7.4965    0.0000 C   0  0
   -6.5164    8.2430    0.0000 C   0  0
   -6.5219    9.7430    0.0000 O   0  0
   -7.8130    7.4886    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  7  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
31522

> <plate>
HYCPK24633

> <well>
C18

> <supplier_cmpd_name>
Daprodustat

> <ctcr_id>
11758

> <supplier_cmpd_id>
HY-17608

> <smiles>
C1CCC(CC1)N1C(=O)C(C(=O)N(C1=O)C1CCCCC1)C(=O)NCC(=O)O

> <pd_targets>
{EGLN1,EGLN2,EGLN3,P4HTM,HIF1AN,OGFOD1,A085R}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Daprodustat,960539-70-2,960539702,GSK1278863,GSK-1278863,UNII-JVR38ZM64B,UNIIJVR38ZM64B,JVR38ZM64B,"N-((1,3-Dicyclohexylhexahydro-2,4,6-trioxopyrimidin-5-yl)carbonyl)glycine","N((1,3Dicyclohexylhexah
ydro2,4,6trioxopyrimidin5yl)carbonyl)glycine","2-((1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido)acetic acid","2((1,3dicyclohexyl2,4,6trioxo1,3diazinan5yl)formamido)acetic acid",(1,3-dicyc
lohexy,3dicyclohexy,T3197}

> <pdid>
PD050025

> <targets>
{HIF-PH,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{91617630}

$$$$
CCI_2022
  SciTegic11012413012D

 49 51  0  0  1  0            999 V2000
    9.0921   -0.7553    0.0000 C   0  0
    7.7941   -1.5072    0.0000 C   0  0
    6.9276   -1.0081    0.0000 C   0  0
    7.7953   -3.0080    0.0000 C   0  0
    6.4966   -3.7603    0.0000 C   0  0  1  0  0  0
    5.1976   -3.0086    0.0000 N   0  0
    5.1981   -1.5078    0.0000 C   0  0
    6.0644   -1.0083    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8995    0.7447    0.0000 N   0  0
    2.6005    1.4963    0.0000 C   0  0
    1.7341    0.9969    0.0000 O   0  0
    2.6009    2.9971    0.0000 C   0  0  2  0  0  0
    3.9004    3.7463    0.0000 N   0  0
    1.3019    3.7488    0.0000 C   0  0
    1.3023    5.2496    0.0000 C   0  0
    0.0051    6.0027    0.0000 C   0  0
    0.0086    7.5027    0.0000 C   0  0
    1.3094    8.2497    0.0000 C   0  0
    2.6067    7.4966    0.0000 C   0  0
    2.6032    5.9966    0.0000 C   0  0
    6.4962   -5.2611    0.0000 C   0  0
    5.1967   -6.0103    0.0000 O   0  0
    7.7952   -6.0127    0.0000 N   0  0
    7.7948   -7.5136    0.0000 C   0  0  2  0  0  0
    6.4930   -8.2605    0.0000 C   0  0
    5.1948   -7.5074    0.0000 C   0  0
    3.8930   -8.2543    0.0000 C   0  0
    2.5948   -7.5012    0.0000 C   0  0
    1.2938   -8.2477    0.0000 N   0  0
    9.0938   -8.2652    0.0000 C   0  0
   10.3933   -7.5160    0.0000 O   0  0
    9.0933   -9.7660    0.0000 N   0  0
   10.3906  -10.5192    0.0000 C   0  0
   10.3871  -12.0192    0.0000 C   0  0
    9.0863  -12.7661    0.0000 C   0  0
   10.4016  -13.4871    0.0000 N   0  0
    7.7890  -12.0131    0.0000 C   0  0
    7.7925  -10.5131    0.0000 C   0  0
    7.7847  -13.4715    0.0000 C   0  0
    6.4871  -12.7190    0.0000 O   0  0
    7.7813  -14.9715    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 40  1  0
 43 47  1  0
 47 48  2  0
 47 49  1  0
M  END
> <name>
CCI_2022

> <id>
31523

> <plate>
HYCPK24637

> <well>
O16

> <supplier_cmpd_name>
Difelikefalin

> <ctcr_id>
14768

> <supplier_cmpd_id>
HY-17609

> <smiles>
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)N3CCC(N)(CC3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CR-845,FE-202845,HY-17609,Difelikefalin,Difelikefalin}

> <pdid>
PD046732

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    9.4453   -7.2023    0.0000 C   0  0
    8.6974   -5.9021    0.0000 C   0  0
    7.1966   -5.8988    0.0000 S   0  0
    6.4441   -7.1964    0.0000 O   0  0
    7.9439   -7.1993    0.0000 O   0  0
    6.4482   -4.5978    0.0000 C   0  0
    4.9482   -4.5954    0.0000 C   0  0
    4.2003   -3.2952    0.0000 C   0  0
    4.9523   -1.9974    0.0000 C   0  0
    6.4523   -1.9997    0.0000 C   0  0
    7.2003   -3.3000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
M  END
> <name>
CCI_2022

> <id>
31524

> <plate>
HYCPK24634

> <well>
L3

> <supplier_cmpd_name>
Ezutromid

> <ctcr_id>
13436

> <supplier_cmpd_id>
HY-17614

> <smiles>
CCS(=O)(=O)c1cc2c(cc1)oc(n2)c1cc2ccccc2cc1

> <pd_targets>
{AHR,UTRN,CYP1A2}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein",Enzyme,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Aryl hydrocarbon receptor","Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Biological oxidations","Nervous system development","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cy
tochrome P450 - arranged by substrate type","Endogenous sterols",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ezutromid,945531-77-1,945531771,"SMT c1100",BMN-195,BMN195,"BMN 195",SMT-C1100,SMTC1100,SMTC-1100,"5-Ethylsulfonyl-2-naphthalen-2-yl-1,3-benzoxazole","5Ethylsulfonyl2naphthalen2yl1,3benzoxazole",UNII
-645R07LF0D,UNII645R07LF0D,5-ethylsulfonyl-NBO,5ethylsulfonylNBO,5-(ethylsulfonyl)-2-(naphthalen-2-yl)benzo(d)oxazole,5(ethylsulfonyl)2(naphthalen2yl)benzo(d)oxazole,645R07LF0D,5-(Ethylsulfonyl)-2-(,5
(Ethylsulfonyl)2(,T3424}

> <pdid>
PD016364

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{25109292}

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    6.6529    1.1556    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.0788   -1.3780    0.0000 C   0  0
    7.0971   -0.2769    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0  1  0  0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -3.1484   -0.7186    0.0000 C   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 C   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    0.0030    3.2314    0.0000 N   0  0
    1.3039    3.9799    0.0000 C   0  0
    2.6016    3.2277    0.0000 O   0  0
    1.3069    5.4808    0.0000 N   0  0
    2.6077    6.2293    0.0000 C   0  0
    2.6130    7.7294    0.0000 C   0  0
    3.9146    8.4749    0.0000 C   0  0
    5.2110    7.7204    0.0000 C   0  0
    5.2059    6.2204    0.0000 C   0  0
    3.9043    5.4749    0.0000 C   0  0
    6.5015    5.4629    0.0000 C   0  0
    6.4942    3.9629    0.0000 O   0  0
    7.8044    6.2061    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  8  1  0
 25 20  1  0
 11 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
CCI_2022

> <id>
31525

> <plate>
HYCPK24637

> <well>
K10

> <supplier_cmpd_name>
Nastorazepide

> <ctcr_id>
14724

> <supplier_cmpd_id>
HY-17617

> <smiles>
CC(C)(C)C(=O)CN1C(=O)[C@@H](CN(C2CCCCC2)c3ccccc13)NC(=O)Nc4cccc(c4)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Z-360,HY-17617,Nastorazepide,Nastorazepide}

> <pdid>
PD047505

> <targets>
{Cholecystokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    2.1612   -5.7556    0.0000 C   0  0
    1.2951   -5.2556    0.0000 C   0  0  2  0  0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.0243   -5.7563    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    7.7858   -7.5171    0.0000 O   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -0.0049   -7.5064    0.0000 O   0  0
   -1.3034   -5.2564    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
31526

> <plate>
HYCPK24633

> <well>
C20

> <supplier_cmpd_name>
Sacubitrilat

> <ctcr_id>
13915

> <supplier_cmpd_id>
HY-17620

> <smiles>
C[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Desethyl Sacubitril",LBQ-657,HY-17620,Sacubitrilat,Sacubitrilat}

> <pdid>
PD050856

> <targets>
{Neprilysin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    0.7604   -4.7093    0.0000 C   0  0
    1.1640   -3.7944    0.0000 C   0  0
    0.2783   -2.5827    0.0000 C   0  0
    0.8840   -1.2095    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.5043    0.0000    0.0000 N   0  0
   -1.9556    1.4291    0.0000 C   0  0
   -2.4219    2.8581    0.0000 C   0  0
   -3.9262    2.8581    0.0000 C   0  0
   -4.3925    1.4291    0.0000 C   0  0
   -3.1740    0.5415    0.0000 C   0  0
   -0.7521    2.3016    0.0000 C   0  0
   -0.7521    3.8016    0.0000 O   0  0
    0.4513    1.4291    0.0000 N   0  0
    1.8744    1.8982    0.0000 C   0  0
    2.9947    0.8995    0.0000 C   0  0
    4.4200    1.3670    0.0000 C   0  0
    5.5376    0.3665    0.0000 C   0  0
    5.2299   -1.1016    0.0000 C   0  0
    3.8047   -1.5692    0.0000 C   0  0
    3.4939   -3.0375    0.0000 C   0  0
    2.0672   -3.5034    0.0000 O   0  0
    1.7563   -4.9716    0.0000 C   0  0
    0.8057   -5.2820    0.0000 C   0  0
    2.6871   -0.5687    0.0000 C   0  0
    6.3481   -2.1025    0.0000 C   0  0
    6.0382   -3.5703    0.0000 C   0  0
    7.1542   -4.5725    0.0000 C   0  0
    8.5802   -4.1071    0.0000 C   0  0
    8.8902   -2.6395    0.0000 C   0  0
    7.7742   -1.6372    0.0000 C   0  0
    8.0844   -0.1688    0.0000 S   0  0
    6.9681    0.8331    0.0000 O   0  0
    8.3937    1.2989    0.0000 O   0  0
    9.5109    0.2977    0.0000 N   0  0
    9.8211    1.7661    0.0000 C   0  0
    8.8092    2.8561    0.0000 N   0  0
    9.5549    4.1576    0.0000 O   0  0
   11.0231    3.8506    0.0000 C   0  0
   12.1345    4.8579    0.0000 C   0  0
   11.1849    2.3593    0.0000 C   0  0
   12.4819    1.6059    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  2  0
 25 16  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 36  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
31527

> <plate>
HYCPK24639

> <well>
F19

> <supplier_cmpd_name>
Sparsentan

> <ctcr_id>
14999

> <supplier_cmpd_id>
HY-17621

> <smiles>
CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(c(COCC)c3)c4ccccc4S(=O)(=O)Nc5noc(C)c5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RE-021,DARA-a,HY-17621,Sparsentan,Sparsentan}

> <pdid>
PD046897

> <targets>
{Angiotensin Receptor,Endothelin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    6.4844    5.2630    0.0000 C   0  0
    6.4865    3.7630    0.0000 N   0  0
    7.7868    3.0152    0.0000 C   0  0
    5.1883    3.0099    0.0000 C   0  0
    3.8879    3.7577    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.5172   -2.9563    0.0000 N   0  0
    7.0095   -3.1079    0.0000 C   0  0
    7.7640   -4.4044    0.0000 C   0  0
    7.6149   -1.7355    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 10  1  0
 21 14  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28  6  1  0
M  END
> <name>
CCI_2022

> <id>
31528

> <plate>
HYCPK24644

> <well>
G16

> <supplier_cmpd_name>
Tegoprazan

> <ctcr_id>
15672

> <supplier_cmpd_id>
HY-17623

> <smiles>
CN(C)C(=O)c1cc(O[C@H]2CCOc3cc(F)cc(F)c23)c4nc(C)[nH]c4c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17623,Tegoprazan,Tegoprazan}

> <pdid>

> <targets>
{Proton Pump}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
   -3.2310    0.3930    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  1  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 N   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 N   0  0
   -1.3219   -3.6973    0.0000 C   0  0
    0.1666   -3.8899    0.0000 C   0  0
    0.7465   -5.2733    0.0000 C   0  0
    2.2345   -5.4628    0.0000 C   0  0
    3.1426   -4.2689    0.0000 C   0  0
    2.5627   -2.8855    0.0000 C   0  0
    1.0748   -2.6960    0.0000 C   0  0
    4.6318   -4.4555    0.0000 O   0  0
    5.5387   -3.2596    0.0000 C   0  0
    7.0274   -3.4439    0.0000 C   0  0
    7.9314   -2.2469    0.0000 C   0  0
    7.3467   -0.8655    0.0000 C   0  0
    5.8581   -0.6812    0.0000 C   0  0
    4.9541   -1.8782    0.0000 C   0  0
    8.2511    0.3321    0.0000 C   0  0
    9.7378    0.2893    0.0000 N   0  0
   10.2254    1.7078    0.0000 C   0  0
    9.0270    2.6099    0.0000 C   0  0
    7.7987    1.7488    0.0000 O   0  0
   -4.7899    0.0728    0.0000 C   0  0
   -6.2763   -0.1348    0.0000 C   0  0
   -7.2010    1.0463    0.0000 C   0  0
   -8.6862    0.8361    0.0000 C   0  0
   -9.2468   -0.5552    0.0000 C   0  0
   -8.3221   -1.7363    0.0000 C   0  0
   -6.8369   -1.5262    0.0000 C   0  0
  -10.7324   -0.7686    0.0000 C   0  0
  -11.2910   -2.1607    0.0000 O   0  0
  -11.6590    0.4110    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
  4 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <name>
CCI_2022

> <id>
31529

> <plate>
HYCPK24633

> <well>
N22

> <supplier_cmpd_name>
Acebilustat

> <ctcr_id>
11786

> <supplier_cmpd_id>
HY-17625

> <smiles>
C1[C@H]2CN([C@@H]1CN2Cc1ccc(cc1)Oc1ccc(cc1)c1ncco1)Cc1ccc(cc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"leukotriene inhibitor"}

> <synonyms>
{Acebilustat(ZK322),"Acebilustat (WHO-DD)","Acebilustat (WHODD)",Acebilustat,943764-99-6,943764996,EP-501,EP501,UNII-J64RI4D29U,UNIIJ64RI4D29U,J64RI4D29U,"Acebilustat (INN)",SCHEMBL3036353,CHEMBL42976
04,BCP19611,CTX-4430,CTX4430,EX-A1277,EXA1277,MFCD30496703,AKOS030632028,CS-5999,CS5999,DB15385,SB19003,HY-17625,HY17625,Q272812,T3715}

> <pdid>
PD065375

> <targets>
{LTB4,Aminopeptidase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68488178}

$$$$
CCI_2022
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992   -0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
M  END
> <name>
CCI_2022

> <id>
31530

> <plate>
HYCPK24637

> <well>
D17

> <supplier_cmpd_name>
Dapansutrile

> <ctcr_id>
14655

> <supplier_cmpd_id>
HY-17629

> <smiles>
CS(=O)(=O)CCC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17629,Dapansutrile,Dapansutrile}

> <pdid>
PD085578

> <targets>
{NOD-like Receptor (NLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
   28.5694    7.5488    0.0000 C   0  0
   29.8660    8.3031    0.0000 C   0  0
   31.1687    7.5578    0.0000 C   0  0
   31.1756    6.0570    0.0000 C   0  0
   29.8798    5.2998    0.0000 C   0  0
   29.8867    3.7990    0.0000 C   0  0
   31.1894    3.0537    0.0000 C   0  0
   32.4866    3.8085    0.0000 C   0  0
   32.4826    5.3093    0.0000 C   0  0
   33.7798    6.0640    0.0000 C   0  0
   35.0825    5.3188    0.0000 C   0  0
   36.3798    6.0735    0.0000 C   0  0
   37.6825    5.3283    0.0000 C   0  0
   37.6894    3.8275    0.0000 C   0  0
   38.9921    3.0822    0.0000 C   0  0
   38.9990    1.5814    0.0000 C   0  0
   37.7032    0.8242    0.0000 C   0  0
   37.7101   -0.6766    0.0000 C   0  0
   36.4143   -1.4338    0.0000 C   0  0
   35.1102   -0.6911    0.0000 C   0  0
   33.8144   -1.4483    0.0000 C   0  0
   32.5102   -0.7055    0.0000 C   0  0
   32.5019    0.7945    0.0000 O   0  0
   31.2144   -1.4627    0.0000 N   0  0
   29.9103   -0.7199    0.0000 C   0  0
   28.6145   -1.4771    0.0000 C   0  0
   27.3104   -0.7343    0.0000 N   0  0
   26.0145   -1.4915    0.0000 C   0  0
   26.0229   -2.9915    0.0000 O   0  0
   24.7104   -0.7487    0.0000 C   0  0
   24.7047    0.7512    0.0000 C   0  0
   23.4028    1.4963    0.0000 C   0  0
   22.1066    0.7413    0.0000 C   0  0
   22.1123   -0.7586    0.0000 C   0  0
   23.4142   -1.5037    0.0000 C   0  0
   23.4199   -3.0037    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
31531

> <plate>
HYCPK24643

> <well>
K9

> <supplier_cmpd_name>
Edasalonexent

> <ctcr_id>
15578

> <supplier_cmpd_id>
HY-17630

> <smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCNC(=O)c1ccccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CAT-1004,HY-17630,Edasalonexent,Edasalonexent}

> <pdid>
PD101182

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9014    2.2508    0.0000 C   0  0
    5.2007    3.0004    0.0000 O   0  0
    2.6028    3.0016    0.0000 O   0  0
   20.9902   -6.2112    0.0000 O   0  0
   19.6912   -5.4612    0.0000 C   0  0
   18.2423   -5.8495    0.0000 C   0  0
   17.8988   -4.4265    0.0000 N   0  0
   19.3029   -4.0124    0.0000 C   0  0
   16.6006   -3.6734    0.0000 C   0  0
   16.6027   -2.1726    0.0000 C   0  0
   15.3045   -1.4195    0.0000 C   0  0
   15.3066    0.0813    0.0000 O   0  0
   14.0084    0.8344    0.0000 C   0  0
   14.0105    2.3352    0.0000 C   0  0
   12.7123    3.0883    0.0000 C   0  0
   12.7123    4.5883    0.0000 C   0  0
   11.4133    5.3383    0.0000 C   0  0
   11.1018    6.8048    0.0000 C   0  0
    9.6100    6.9616    0.0000 C   0  0
    9.0000    5.5913    0.0000 S   0  0
   10.1142    4.5883    0.0000 C   0  0
   10.1143    3.0883    0.0000 C   0  0
   11.4133    2.3383    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
M  END
> <name>
CCI_2022

> <id>
31532

> <plate>
HYCPK24640

> <well>
O18

> <supplier_cmpd_name>
Edonerpic maleate

> <ctcr_id>
13671

> <supplier_cmpd_id>
HY-17631A

> <smiles>
O=C(O)/C=C\C(=O)O.OC1CN(C1)CCCOCCc2cc3ccsc3cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Edonerpic maleate","T-817 maleate","T817 maleate",T-817MA,T817MA,519187-97-4,519187974,UNII-0LB9F7I5P3,UNII0LB9F7I5P3,0LB9F7I5P3,"519187-97-4 (maleate)","519187974 (maleate)",J2.179.155E,"1-(3-(2-(b
enzo(b)thiophen-5-yl)ethoxy)propyl)azetidin-3-ol maleate","1(3(2(benzo(b)thiophen5yl)ethoxy)propyl)azetidin3ol maleate",SCHEMBL48064,CHEMBL4297438,EX-A3091,EXA3091,HY-17631A,HY17631A,s,T4422}

> <pdid>

> <targets>
{amyloid-¦Â peptides,Amyloid-²}

> <classes>
{Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{11338749}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    9.8479   -1.9227    0.0000 C   0  0
    8.3559   -1.7679    0.0000 C   0  0
    7.7426   -0.3981    0.0000 C   0  0
    8.6222    0.8169    0.0000 O   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2526   -1.3618    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 N   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -1.2949   -9.7517    0.0000 O   0  0
   -2.5938  -10.5019    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    1.3045   -8.2471    0.0000 C   0  0
    1.3079   -9.7471    0.0000 F   0  0
    2.6021   -7.4947    0.0000 F   0  0
    2.6051   -8.9945    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 11  1  0
 20 15  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
31533

> <plate>
HYCPK24643

> <well>
L17

> <supplier_cmpd_name>
Leniolisib

> <ctcr_id>
12131

> <supplier_cmpd_id>
HY-17635

> <smiles>
CCC(=O)N1CC[C@@H](C1)Nc1ncnc2CCN(Cc12)c1cnc(OC)c(c1)C(F)(F)F

> <pd_targets>
{HTR2B,PIK3CD,PIK3CA,PIK3CB,PIK3CG,PRKDC,PDE4D}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Transferase,Kinase,Phosphodiesterase,"Small molecule receptor (family A GPCR)","Protein Kinase","Phosphodiesterase 4","Monoamine recep
tor","Atypical protein kinase group","Phosphodiesterase 4D","Serotonin receptor","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling","5-Hydroxytryptamine receptors","Lipid modifying kinases",Atypical,Phosphodiesterases,3'
,"5'-cyclic nucleotide (PDEs)",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Disease,Metabolism,"Signaling by GPCR","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","
Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Innate Immune System","GPCR ligand binding","Signaling by Interleukins","Signaling by FGFR in disease","Signaling by Insulin receptor","
Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signalin
g by FGFR1 in disease","Insulin receptor signalling cascade","PI Metabolism","STING mediated induction of host immune responses","G alpha (i) signalling events","Amine ligand-binding receptors","Inter
leukin receptor SHC signaling","FGFR1 mutant receptor activation","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","IRF3-mediated induction of type I IFN","Opioid Signalling","Sero
tonin receptors","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","DARPP-32 events"}

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{Leniolisib,1354690-24-6,1354690246,"Leniolisib free base",UNII-L22772Z9CP,UNIIL22772Z9CP,L22772Z9CP,"1354690-24-6 (free base)","1354690246 (free base)","leniolisib(CDZ 173)",CDZ173,CDZ-173,"Leniolisi
b (INN)","Leniolisib (CDZ173)","Leniolisib;  CDZ173","Leniolisib (USAN/INN)",CDZ173-NX,CDZ173NX,SCHEMBL32,T5166}

> <pdid>
PD053925

> <targets>
{PI3K¦Ä,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{57495353}

$$$$
CCI_2022
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
   17.7169  -28.2987    0.0000 C   0  0
   16.8519  -27.7969    0.0000 C   0  0
   16.8540  -26.2961    0.0000 C   0  0
   15.5558  -25.5430    0.0000 C   0  0
   14.2541  -26.2899    0.0000 C   0  0
   12.9559  -25.5368    0.0000 C   0  0
   11.6541  -26.2837    0.0000 C   0  0
   11.6491  -27.7845    0.0000 C   0  0
   10.3473  -28.5314    0.0000 C   0  0
   10.3424  -30.0323    0.0000 C   0  0
   11.6391  -30.7878    0.0000 C   0  0
   11.6341  -32.2886    0.0000 C   0  0
   12.9309  -33.0442    0.0000 C   0  0
   14.2341  -32.2997    0.0000 C   0  0
   15.5309  -33.0553    0.0000 C   0  0
   16.8340  -32.3109    0.0000 C   0  0
   16.8419  -30.8101    0.0000 C   0  0
   18.1451  -30.0656    0.0000 C   0  0
   18.1529  -28.5648    0.0000 C   0  0
   19.4561  -27.8204    0.0000 C   0  0
   20.7514  -28.5768    0.0000 O   0  0
   19.4640  -26.3196    0.0000 N   0  0
   20.7671  -25.5752    0.0000 C   0  0
   20.7750  -24.0743    0.0000 C   0  0
   22.0782  -23.3299    0.0000 N   0  0
   22.0860  -21.8291    0.0000 C   0  0
   20.7907  -21.0727    0.0000 O   0  0
   23.3892  -21.0847    0.0000 C   0  0
   23.3992  -19.5847    0.0000 C   0  0
   24.7032  -18.8434    0.0000 C   0  0
   25.9972  -19.6020    0.0000 C   0  0
   25.9872  -21.1020    0.0000 N   0  0
   24.6832  -21.8433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
31534

> <plate>
HYCPK24641

> <well>
I3

> <supplier_cmpd_name>
Nicodicosapent

> <ctcr_id>
15313

> <supplier_cmpd_id>
HY-17640

> <smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCNC(=O)c1cccnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-17640,Nicodicosapent,Nicodicosapent}

> <pdid>
PD101180

> <targets>
{Autophagy,Fatty Acid Synthase (FASN)}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  0  0            999 V2000
    3.4983  -20.3490    0.0000 C   0  0
    2.6191  -19.1337    0.0000 C   0  0
    3.2315  -17.7635    0.0000 C   0  0
    2.3519  -16.5475    0.0000 C   0  0
    2.9643  -15.1773    0.0000 C   0  0
    2.0846  -13.9613    0.0000 C   0  0
    2.6971  -12.5911    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -2.9539    2.3210    0.0000 O   0  0
   -3.7533   -0.1515    0.0000 O   0  0
   -5.1816    0.3093    0.0000 C   0  0
   -6.2955   -0.6966    0.0000 C   0  0
   -5.9810   -2.1633    0.0000 O   0  0
   -7.7238   -0.2358    0.0000 N   0  0
   -8.0383    1.2309    0.0000 C   0  0
   -8.8377   -1.2416    0.0000 C   0  0
  -10.2660   -0.7808    0.0000 C   0  0
  -10.5805    0.6858    0.0000 O   0  0
  -11.3799   -1.7867    0.0000 O   0  0
  -12.8082   -1.3259    0.0000 C   0  0
  -13.9215   -2.3312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
31535

> <plate>
HYCPK24633

> <well>
L6

> <supplier_cmpd_name>
Olumacostat glasaretil

> <ctcr_id>
13676

> <supplier_cmpd_id>
HY-17641

> <smiles>
CCCCCCCCCCCCCCOc1ccc(o1)C(=O)OCC(=O)N(C)CC(=O)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"acetyl-CoA carboxylase inhibitor"}

> <synonyms>
{"Olumacostat glasaretil",1261491-89-7,1261491897,Olumacostat-Glasaretil,OlumacostatGlasaretil,UNII-4W6JDK2PLY,UNII4W6JDK2PLY,4W6JDK2PLY,DRM01B,DRMO1B,DRM-01B,"Olumacostat glasaretil (INN)","Olumacost
at glasaretil (USAN)",CHEMBL3989947,SCHEMBL14856848,AMY39954,BCP25136,EX-A1319,EXA1319,T3510,"Olumacostat Glasaretil"}

> <pdid>
PD058494

> <targets>
{ACC,Acetyl-CoA Carboxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{89497391}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    4.4112   -2.1593    0.0000 O   0  0
    2.9339   -1.8995    0.0000 C   0  0  1  0  0  0
    1.9701   -3.0500    0.0000 C   0  0
    2.4836   -4.4602    0.0000 N   0  0
    1.6401   -5.6851    0.0000 C   0  0
    2.5662   -6.8651    0.0000 N   0  0
    3.9746   -6.3489    0.0000 N   0  0
    3.9189   -4.8500    0.0000 N   0  0
    3.8982   -0.7496    0.0000 C   0  0
    3.8977    0.7504    0.0000 C   0  0
    5.1965    1.5008    0.0000 C   0  0
    6.4958    0.7512    0.0000 C   0  0
    7.7946    1.5017    0.0000 F   0  0
    6.4963   -0.7488    0.0000 C   0  0
    5.1975   -1.4992    0.0000 C   0  0
    5.1979   -2.9992    0.0000 F   0  0
    2.4203   -0.4893    0.0000 C   0  0
    3.3847    0.6596    0.0000 F   0  0
    1.9078    0.9204    0.0000 F   0  0
    0.9424   -0.2280    0.0000 C   0  0
    0.4301    1.1818    0.0000 C   0  0
   -1.0470    1.4430    0.0000 C   0  0
   -2.0117    0.2944    0.0000 C   0  0
   -1.4994   -1.1154    0.0000 C   0  0
   -0.0223   -1.3766    0.0000 N   0  0
   -3.4896    0.5557    0.0000 C   0  0
   -4.0043    1.9646    0.0000 C   0  0
   -5.4818    2.2235    0.0000 C   0  0
   -6.4447    1.0733    0.0000 C   0  0
   -7.9235    1.3293    0.0000 O   0  0
   -8.8853    0.1771    0.0000 C   0  0
  -10.3642    0.4330    0.0000 C   0  0
  -11.3254   -0.7185    0.0000 F   0  0
  -10.8812    1.8411    0.0000 F   0  0
  -11.8421    0.6895    0.0000 F   0  0
   -5.9301   -0.3356    0.0000 C   0  0
   -4.4526   -0.5945    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 29 36  1  0
 36 37  2  0
 37 26  1  0
M  END
> <name>
CCI_2022

> <id>
31536

> <plate>
HYCPK24646

> <well>
D17

> <supplier_cmpd_name>
Oteseconazole

> <ctcr_id>
15899

> <supplier_cmpd_id>
HY-17643

> <smiles>
O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VT-1161,HY-17643,Oteseconazole,Oteseconazole}

> <pdid>
PD058275

> <targets>
{Cytochrome P450,Fungal}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 S   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  7  1  0
 17 13  2  0
M  END
> <name>
CCI_2022

> <id>
31537

> <plate>
HYCPK24633

> <well>
E14

> <supplier_cmpd_name>
Verdiperstat

> <ctcr_id>
13931

> <supplier_cmpd_id>
HY-17646

> <smiles>
CC(C)OCCN1C(=S)NC(=O)c2[nH]ccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD3241,HY-17646,Verdiperstat,Verdiperstat}

> <pdid>
PD058053

> <targets>
{Glutathione Peroxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.1651   -1.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    0.3114    7.4665    0.0000 C   0  0
    1.8032    7.6233    0.0000 N   0  0
    2.4133    6.2530    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 F   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.6929    8.5817    0.0000 N   0  0
   -2.1742    8.5242    0.0000 C   0  0  1  0  0  0
   -3.0159    7.2825    0.0000 C   0  0
   -2.6753    9.9380    0.0000 C   0  0
   -1.4855   10.8515    0.0000 O   0  0
   -0.2491   10.0022    0.0000 C   0  0
    1.1685   10.4926    0.0000 O   0  0
   -3.4396    0.2009    0.0000 C   0  0
   -2.9619   -0.6776    0.0000 O   0  0
   -4.9396    0.2009    0.0000 N   0  0
   -5.6896    1.5000    0.0000 C   0  0
   -7.1896    1.5000    0.0000 O   0  0
   -4.9396    2.7990    0.0000 N   0  0
   -3.4396    2.7990    0.0000 C   0  0
   -2.7231    4.1168    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  4  1  0
 20 11  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34  9  1  0
 34 35  2  0
M  END
> <name>
CCI_2022

> <id>
31538

> <plate>
HYCPK24645

> <well>
N16

> <supplier_cmpd_name>
Zoliflodacin

> <ctcr_id>
15841

> <supplier_cmpd_id>
HY-17647

> <smiles>
C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc5c(noc5c(F)c24)N6[C@@H](C)COC6=O)C(=O)NC(=O)NC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETX0914,AZD0914,HY-17647,Zoliflodacin,Zoliflodacin}

> <pdid>
PD058438

> <targets>
{Antibiotic,Bacterial,DNA/RNA Synthesis}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    5.1923    7.5078    0.0000 C   0  0
    3.9801    8.3696    0.0000 C   0  0
    4.4459    9.7954    0.0000 C   0  0
    5.9459    9.7931    0.0000 C   0  0
    6.4072    8.3658    0.0000 S   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 N   0  0
    5.1925    3.0071    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0998    3.7409    0.0000 C   0  0
  -10.3985    2.9886    0.0000 N   0  0
  -11.7002    3.7340    0.0000 C   0  0
  -12.9966    2.9795    0.0000 C   0  0
  -12.9914    1.4795    0.0000 N   0  0
  -14.2870    0.7219    0.0000 C   0  0
  -14.2796   -0.7781    0.0000 C   0  0
  -11.6898    0.7340    0.0000 C   0  0
  -10.3933    1.4885    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2440    0.0000 C   0  0
   -7.7981    5.9948    0.0000 F   0  0
   -5.2003    5.9937    0.0000 F   0  0
   -6.4989    6.7440    0.0000 F   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
  8 14  2  3
 14 15  1  0
 15 16  2  3
 16  6  1  0
  5 17  2  0
  3 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 27  1  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 35 40  2  3
 40 22  1  0
 20 41  2  0
 19 42  1  0
 42 43  2  3
 43  2  1  0
M  END
> <name>
CCI_2022

> <id>
31539

> <plate>
HYCPK24639

> <well>
I12

> <supplier_cmpd_name>
ALW-II-41-27

> <ctcr_id>
13501

> <supplier_cmpd_id>
HY-18007

> <smiles>
CC1=C(NC(C2=CC(C3=CC=CS3)=CN=C2)=O)C=C(C(NC4=CC=C(CN5CCN(CC)CC5)C(C(F)(F)F)=C4)=O)C=C1

> <pd_targets>
{DDR2,SRC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase DDR family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XVI RTKs: DDR (collagen receptor) family","Sr
c family"}

> <pathway_reactome>
{"Extracellular matrix organization","Signal Transduction","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signallin
g to ERKs","Signalling to RAS","p38MAPK events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LWII412,ALW-II-41-27,ALWII4127,1186206-79-0,1186206790,MLS002232274,CHEMBL556140,SCHEMBL20136698,DTXSID80655254,"ALW II-41-27","ALW II4127",BDBM163701,HMS2043H01,HMS2218G07,HMS3333E20,BCP26205,EX-A26
18,EXA2618,ZINC42966573,CS-1203,CS1203,NCGC00390558-01,NCGC0039055801,HY-18007,HY18007,SMR001307828,A12493,W-6044,W6044,T4344}

> <pdid>
PD078928

> <targets>
{Ephrin Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{42628503}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 N   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 N   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 14  1  0
 22 23  2  0
 23  2  1  0
M  END
> <name>
CCI_2022

> <id>
31540

> <plate>
HYCPK24643

> <well>
M3

> <supplier_cmpd_name>
PS-1145

> <ctcr_id>
6184

> <supplier_cmpd_id>
HY-18008

> <smiles>
Clc1cc(NC(=O)c2cccnc2)c3[nH]c4cnccc4c3c1

> <pd_targets>
{IKBKB,PIM1,PIM3,KMT2A,MEN1,ALD,IKBKG,CHUK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Protein kinase regulatory subunit","Other protein kinase group","CAMK protein kinase group","Other protein kinase IKK family"
,"CAMK protein kinase PIM family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","PIM family","IKK family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Toll-like Receptor Cascades","FLT3 signaling in disease","Toll Like 
Receptor 4 (TLR4) Cascade","Signaling by FLT3 ITD and TKD mutants","MyD88-independent TLR4 cascade","STAT5 activation downstream of FLT3 ITD mutants","TRIF(TICAM1)-mediated TLR4 signaling","IKK comple
x recruitment mediated by RIP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PS-1145,PS1145,431898-65-6,431898656,"PS 1145","N-(6-chloro-9h-pyrido(3,4-b)indol-8-yl)-3-pyridinecarboxamide","N(6chloro9hpyrido(3,4b)indol8yl)3pyridinecarboxamide",UNII-12GL090NZZ,UNII12GL090NZZ,"N
-(6-chloro-9H-pyrido(3,4-b)indol-8-yl)nicotinamide","N(6chloro9Hpyrido(3,4b)indol8yl)nicotinamide",CHEMBL79004,12GL090NZZ,"431898-65-6 (free base)","431898656 (free base)",3-Pyridinecarboxamide,3Pyrid
inecarboxamide,N-(6-chloro,N(6chloro,T3094,"EMD 401489",401489}

> <pdid>
PD015727

> <targets>
{"IKK Inhibitor X",Apoptosis,IKK}

> <classes>
{Apoptosis,NF-ºB}

> <pubchem_cids>
{9949093}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.9096   -3.7486    0.0000 C   0  0
    5.2060   -2.9940    0.0000 C   0  0
    6.5074   -3.7399    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8960   -0.7508    0.0000 C   0  0
    2.5923   -0.0089    0.0000 N   0  0
    6.4959   -0.7356    0.0000 C   0  0
    6.4871    0.7644    0.0000 O   0  0
    7.8003   -1.4780    0.0000 N   0  0
    9.0958   -0.7204    0.0000 C   0  0
    9.0844    0.7796    0.0000 C   0  0
   10.3778    1.5394    0.0000 C   0  0
   10.3664    3.0394    0.0000 Br  0  0
   11.6824    0.7993    0.0000 C   0  0
   11.6938   -0.7006    0.0000 C   0  0
   10.4005   -1.4605    0.0000 C   0  0
   10.4119   -2.9604    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
31541

> <plate>
HYCPK24645

> <well>
G20

> <supplier_cmpd_name>
LFM-A13

> <ctcr_id>
7671

> <supplier_cmpd_id>
HY-18009

> <smiles>
C/C(O)=C(C#N)/C(=O)Nc1cc(Br)ccc1Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FMA1,"FM A1",lfm-a13,lfma13,"lfm a13",244240-24-2,244240242,"244240 24 2","(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide","(Z)2cyanoN(2,5dibromophenyl)3hydroxybut2enamide","(Z) 2 cyano N (
2,5 dibromophenyl) 3 hydroxybut 2 enamide",62004,1300,LFM-A13}

> <pdid>
PD002701

> <targets>
{BTK,Btk,JAK,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{54676905}

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    4.7578   -4.4622    0.0000 C   0  0
    3.3718   -5.0359    0.0000 C   0  0
    2.3980   -3.8950    0.0000 C   0  0
    3.1884   -2.6408    0.0000 C   0  0
    4.6405   -2.9668    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.2737    3.8235    0.0000 C   0  0
    2.8432    5.2111    0.0000 C   0  0
    4.3298    5.4118    0.0000 C   0  0
    5.2468    4.2247    0.0000 C   0  0
    4.6773    2.8370    0.0000 C   0  0
    4.9024    6.7990    0.0000 O   0  0
    6.3901    6.9977    0.0000 C   0  0
    6.9645    8.3834    0.0000 C   0  0
    8.4517    8.5788    0.0000 C   0  0
    9.3646    7.3886    0.0000 C   0  0
    8.7903    6.0029    0.0000 C   0  0
    7.3031    5.8074    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  6  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
  8 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27  7  1  0
 24 28  1  0
M  END
> <name>
CCI_2022

> <id>
31542

> <plate>
HYCPK24639

> <well>
K4

> <supplier_cmpd_name>
PCI 29732

> <ctcr_id>
13661

> <supplier_cmpd_id>
HY-18010

> <smiles>
C1CCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N

> <pd_targets>
{BTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Tec family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Tec family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{BTK}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{CI2973,"PCI 29732",330786-25-9,330786259,PCI-29732,PCI29732,"1-Cyclopentyl-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine","1Cyclopentyl3(4phenoxyphenyl)1Hpyrazolo(3,4d)pyrimidin4amine",CHEM
BL2057912,"1-cyclopentyl-3-(4-phenoxyphenyl)pyrazolo(3,4-d)pyrimidin-4-amine","1cyclopentyl3(4phenoxyphenyl)pyrazolo(3,4d)pyrimidin4amine",4-amino-1-cyclopentyl-3-(4-phenoxyphenyl)-1h-pyrazolo(3,4amin
o1cyclopentyl3(4phenoxyphenyl)1hpyrazolo(3,T4337}

> <pdid>
PD038510

> <targets>
{"Brutons Tyrosine Kinase (BTK)",BTK,Itk,BCRP,Btk}

> <classes>
{Angiogenesis,Membrane Transporter/Ion Channel,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{22347110}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 N   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
   10.3891    1.5230    0.0000 S   0  0
   10.3834    3.0230    0.0000 O   0  0
    9.0873    2.2683    0.0000 O   0  0
   11.6919    0.7779    0.0000 C   0  0
   11.6980   -0.7221    0.0000 C   0  0
   13.0001   -1.4667    0.0000 C   0  0
   14.2961   -0.7114    0.0000 C   0  0
   15.5982   -1.4561    0.0000 Cl  0  0
   14.2900    0.7886    0.0000 C   0  0
   15.5859    1.5439    0.0000 Cl  0  0
   12.9879    1.5332    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 22  1  0
 31 26  2  0
M  END
> <name>
CCI_2022

> <id>
31543

> <plate>
HYCPK24639

> <well>
L11

> <supplier_cmpd_name>
LPA2 antagonist 1

> <ctcr_id>
15054

> <supplier_cmpd_id>
HY-18075

> <smiles>
C[C@@H](CN1CCN(CC1)S(=O)(=O)c2ccc(Cl)c(Cl)c2)Nc3ncnc4c(C)csc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18075,"LPA2 antagonist 1","LPA2 antagonist 1"}

> <pdid>
PD060411

> <targets>
{LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0020   -3.0008    0.0000 C   0  0
   -1.3030   -3.7490    0.0000 N   0  0
   -2.6020   -2.9973    0.0000 C   0  0
   -2.6000   -1.4973    0.0000 O   0  0
   -3.9030   -3.7455    0.0000 C   0  0
   -5.2020   -2.9938    0.0000 N   0  0
   -5.3353   -1.5125    0.0000 C   0  0
   -6.8015   -1.1961    0.0000 C   0  0
   -7.5555   -2.4928    0.0000 N   0  0
   -6.5553   -3.6106    0.0000 C   0  0
   -6.8629   -5.0787    0.0000 C   0  0
   -1.3050   -5.2498    0.0000 C   0  0
   -0.0080   -6.0034    0.0000 C   0  0
   -0.0121   -7.5034    0.0000 C   0  0
   -1.3132   -8.2499    0.0000 C   0  0
   -2.6102   -7.4964    0.0000 C   0  0
   -3.9112   -8.2428    0.0000 F   0  0
   -2.6061   -5.9964    0.0000 C   0  0
    1.2970   -3.7525    0.0000 C   0  0
    1.2949   -5.2525    0.0000 O   0  0
    2.5980   -3.0043    0.0000 N   0  0
    3.8969   -3.7560    0.0000 C   0  0
    5.1983   -3.0101    0.0000 C   0  0
    6.4951   -3.7640    0.0000 C   0  0
    6.4905   -5.2640    0.0000 C   0  0
    5.1891   -6.0100    0.0000 C   0  0
    3.8924   -5.2561    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
31544

> <plate>
HYCPK24633

> <well>
M11

> <supplier_cmpd_name>
AGI-5198

> <ctcr_id>
1047

> <supplier_cmpd_id>
HY-18082

> <smiles>
Cc1ccccc1C(N(C(=O)Cn2ccnc2C)c3cccc(F)c3)C(=O)NC4CCCCC4

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{GI519,AGI-5198,AGI5198,1355326-35-0,1355326350,IDH-C35,IDHC35,"AGI-5198(IDH C35)","AGI5198(IDH C35)",CHEMBL2180727,"AGI-5198 (IDH-C35)","AGI5198 (IDHC35)",MLS006010252,GTPL9240,SCHEMBL15118942,C27H31
FN4O2,AOB5947,DTXSID30718166,EX-A171,EXA171,QCR-214,QCR214,HMS3653K15,HMS3865J13,"AGI 5198",AMY24200,BCP07382,BDBM50400272,T2104,S7185}

> <pdid>
PD010588

> <targets>
{Dehydrogenase,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{56645356}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  9 22  1  0
M  END
> <name>
CCI_2022

> <id>
31545

> <plate>
HYCPK24643

> <well>
M13

> <supplier_cmpd_name>
Quercetin

> <ctcr_id>
6759

> <supplier_cmpd_id>
HY-18085

> <smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{CDK1,THRB,KMT2A,MEN1,USP2,RECQL,TSHR,FFP,LEF,ALOX15,CYP2C9,CYP1A2,HIF1A,HSD17B10,CYP3A4,KDM4E,GAA,POLB,FTL,AMPC,PTPN1,POL,FABZ,PIK3R1,FABI,CD38,MMP13,MPO,FLT3,PLAU,AURKB,XDH,LAP3,ACHE,NA,CSNK2A1,BCHE
,CA4,CA5A,CA5B,RET,CA1,MAPK14,MAPK10,EGFR,AKR1B1,HSD17B2,PIM1,ALOX5,ALOX12,PRSS1,PRSS2,PRSS3,AXL,NUAK1,EPHX2,PIK3CG,CA2,BACE1,CYP1B1,MAPT,CYP2C19,ALDH1A1,DPP3,CA3,PLK1,CYP1A1,CSNK2A2,CSNK2B,PMP22,ALD,
STAT6,CHRM1,CYP2D6,S,ADORA1,ADORA2A,PYGL,GLO1,ALK,DAPK1,NANH,ABCG2,AKR1C21,DPP4,HIF1AN,CA12,LPO,ELANE,MGAM,MGAM2,SI,IP6K2,CYP2C8,MAOB,PDE2A,PKN1,NEK2,UREB,MAPK1,CDK6,MMP2,MMP3,GSK3B,STK33,DRD4,AKR1A1,
CDK2,CYP19A1,APP,ELAVL3,MDH,GSK3A,FABG,MMP9,F2,SORD,HPGD,NPSR1,CALM1,GLR1,CDK5,ELAVL1,CTRB1,AKT1,NFKB1,APEX1,CELA1,REP,LCK,PREP,SRC,IPMK,ATP2A1,AVPR2,IGF1R,TOP2A,KDR,CA9,MMP12,NEK6,BLM,CAMK2B,PLA2G1B,
ABCB1,UREA,AMY1A,BRAF,SYK,LMNA,MAOA,PTGS1,PTGS2,CDK5R1,DDLB,MET,GALK1,DXR,PPO2,CTRC,CA7,CA14,KDM1A,CA6,PTK2,CA13,CSNK2A3,CCND1,CDK4,CCNB1,CCNB2,CCNB3,SLC16A1,CCR4,SLC2A2,ABCC4,PSMB5,GPR35,NOS2,NT5E,SL
C16A7,CXCR1,ABCC1,ADORA3,TRPC5,NOX4,SLC2A4,NQO2,CEBPB,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Unclassified protein","Other cytosolic protein",Transporter,"Other nuclear protein","Ion channel",Kinase,"Nuclear receptor",R
eader,Protease,"Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Cytochrome P450",Eraser,Hydrolase,Phosphatase,Lyase,"Primary active transporter",Phosphodiesterase,Isomerase,Ligase,"El
ectrochemical transporter","Voltage-gated ion channel","Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Metallo protease","Cy
tochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Serine protease","Aspartic protease","Small molecule receptor (family A GPCR)"
,"ATP-binding cassette","Phosphodiesterase 2","Cytochrome P450 family 19","P-type ATPase","SLC superfamily of solute carriers","Threonine protease","Transient receptor potential channel","CMGC protein
 kinase group","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Metallo protease MAM clan","TK protein kinase group","Serine protease PA clan","Other protein kinase group","Metal
lo protease MF clan","CAMK protein kinase group","Serine protease SC clan","Aspartic protease AA clan","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Nucleotide-like rec
eptor (family A GPCR)","TKL protein kinase group","ABCG subfamily","Phosphodiesterase 2A","AGC protein kinase group","Cytochrome P450 family 19A","Short peptide receptor (family A GPCR)","Calcium ATPa
se","ABCB subfamily","Lysine-specific demethylase","SLC16 family of monocarboxylate transporters","Chemokine receptor","SLC02 family of hexose and sugar alcohol transporters","ABCC subfamily","Threoni
ne protease PBT clan","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prote
ase C19 family","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 1A1","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M10A subfamily","Tyrosine protein kinas
e PDGFR family","Serine protease S1A subfamily","Other protein kinase AUR family","Metallo protease M17 family","Other protein kinase CK2 family","Tyrosine protein kinase Ret family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase EGFR family","CAMK protein kinase PIM family","Tyrosine protein kinase Axl family","CAMK protein kinase CAMK1 family","Serine protease S33 family","Aspartic p
rotease A1A subfamily","Cytochrome P450 1B1","Cytochrome P450 2C19","Metallo protease M49 family","Other protein kinase PLK family","Acetylcholine receptor","Cytochrome P450 2D6","Adenosine receptor",
"TKL protein kinase STKR family","CAMK protein kinase DAPK family","Serine protease S9B subfamily","Cytochrome P450 2C8","AGC protein kinase PKN family","Other protein kinase NEK family","CMGC protein
 kinase GSK family","CAMK protein kinase unique family","Dopamine receptor","Cytochrome P450 19A1","Neuropeptide receptor","AGC protein kinase AKT family","Tyrosine protein kinase Src family","Serine 
protease S9A subfamily","Vasopressin and oxytocin receptor","Tyrosine protein kinase InsR family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK2 family","TKL protein kinase RAF fami
ly","Tyrosine protein kinase Syk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Fak family","CC chemokine receptor","Threonine protease T1A subfamily","Kynurenic acid receptor",
"CXC chemokine receptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CAMK prot
ein kinase NuaK subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","Eicosanoid turnove
r","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases",Phosphatases,"Glycerophospholipid turnover","Abscisic acid receptor complex","1.-.-.- Oxidoreductases","Catalytic receptors","
Acetylcholine turnover","Carbonic anhydrases",Hydrolases,"Transcription factors","Anti-infective targets","ATP-binding cassette transporter family","Catecholamine turnover","Cyclic nucleotide turnover
/signalling","P-type ATPases","DNA topoisomerases","SLC superfamily of solute carriers","L-Arginine turnover","Adenosine turnover","Voltage-gated ion channels","NADPH oxidases","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","Glycoprotein hormone receptors",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP1 family","CYP3 family
","1.14.11.- Histone demethylases","Protein tyrosine phosphatases non-receptor type (PTPN)","Phosphatidylinositol kinases","MA: Metallo (M) Peptidases","Receptor kinases","PA: Serine (S) Peptidases","
MF: Metallo (M) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","AA: Aspartic (A) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","STAT transcriptio
n factors","Acetylcholine receptors (muscarinic)","Viral protein targets","Adenosine receptors","ABCG subfamily","SC: Serine (S) Peptidases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","AGC: C
ontaining PKA",PKG,"PKC families","Dopamine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","Neuropeptide S receptor","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","V
asopressin and oxytocin receptors","Phospholipase A<sub>2</sub>","ABCB subfamily","SLC16 family of monocarboxylate transporters","Chemokine receptors","SLC2 family of hexose and sugar alcohol transpor
ters","ABCC subfamily","PB: Threonine (T) Peptidases","Orphan and other 7TM receptors","Nitric oxide synthases","Transient Receptor Potential channels",Cyclooxygenase,"1I. Vitamin D receptor-like rece
ptors","Cyclin-dependent kinase (CDK) family","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","TK: Tyrosine kinase","S1: Chymotrypsin","Other protein kinases","M17: Leucyl aminopepti
dase","Mitogen-activated protein kinases (MAP kinases)","PIM family","CAMK-like (CAMKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","A1: Pepsin","M49: Dipeptidyl-peptidase III","Co
ronavirus (CoV) proteins","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","CAMK-unique family","Akt (Protein
 kinase B","PKB) family","CAMK2 family","TKL: Tyrosine kinase-like","Class I transporters","T1: Proteasome","Class A Orphans","CDK1 subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) f
amily","Casein kinase 2 (CK2) family","p38 subfamily","JNK subfamily","NuaK subfamily","Polo-like kinase (PLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","ERK subfamily","CD
K4 subfamily","GSK subfamily","CDK5 subfamily","Non-receptor tyrosine kinases (nRTKs)","RAF family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type II RTKs: Insuli
n receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fak family"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Gene expression (Transcription)",Disease,Metabolism,"Cellular responses to external stimuli","DNA Repair","Vesicle-mediated transport","Immune System","Signal T
ransduction","Transport of small molecules","Developmental Biology","Neuronal System","Programmed Cell Death",Hemostasis,"Metabolism of RNA","Extracellular matrix organization",Mitotic,"Post-translati
onal protein modification","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Biological oxidations","Cellular responses to stress","Metabolism of amino acids and derivativ
es","Diseases of metabolism","Base Excision Repair","Membrane Trafficking","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","In
nate Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Nervous system development","Cytoki
ne Signaling in Immune system","Signaling by GPCR","Amyloid fiber formation","Transmission across Chemical Synapses","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron
 transport",Apoptosis,"Abacavir transport and metabolism","Peptide hormone metabolism","Platelet homeostasis","Signaling by Rho GTPases","Diseases of hemostasis","Processing of Capped Intron-Containin
g Pre-mRNA","Inositol phosphate metabolism","Degradation of the extracellular matrix","DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Disorders of transmembrane transp
orters","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport","Regulation of mitotic cell cycle",SUMOylation,"Generic Transcription Pathway","Leishmania infection","
Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid
 catabolism","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding","Signaling by FGFR in disease","Metabolism of water-soluble vitamins an
d cofactors","ROS and RNS production in phagocytes","Signaling by Insulin receptor","Neutrophil degranulation","M Phase","Nucleobase catabolism","Phospholipid metabolism","Erythrocytes take up carbon 
dioxide and release oxygen","Axon guidance","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","FLT3 signaling in disease","Signaling by VE
GF","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associate
d DNA","GPCR ligand binding","SARS-CoV Infections","Glycogen metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Caspase activation via extrinsic apoptotic signalling pathway","Abacavir tra
nsmembrane transport","Incretin synthesis",secretion,"and inactivation","Complement cascade","Interferon Signaling","Nitric oxide stimulates guanylate cyclase","RHO GTPase Effectors","Influenza Infect
ion","Mitotic G1 phase and G1/S transition","Phase II - Conjugation of compounds","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Fructose metabolism","mRNA Splicing","
HIV Infection","Signaling by NTRKs","Synthesis of IPs in the nucleus","Platelet calcium homeostasis","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Collagen degradation","Homolog
y Directed Repair","Diseases of glycosylation","PIP3 activates AKT signaling","SLC transporter disorders","Response to elevated platelet cytosolic Ca2+","Infection with Mycobacterium tuberculosis","Fa
tty acid metabolism","Cellular hexose transport","Cellular Senescence","APC/C-mediated degradation of cell cycle proteins","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP
53","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydrox
ylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associat
ed Vesicle Biogenesis","Transcriptional Regulation by MECP2","Signaling by FGFR1 in disease","Nicotinate metabolism","Transcriptional regulation by RUNX2","Events associated with phagocytolytic activi
ty of PMN cells","Insulin receptor signalling cascade","Mitotic Metaphase and Anaphase","Purine catabolism","Glycerophospholipid biosynthesis","RET signaling","Interleukin-12 family signaling","Toll L
ike Receptor 5 (TLR5) Cascade","G alpha (q) signalling events","Metabolism of steroid hormones","Signaling by FLT3 ITD and TKD mutants","VEGFA-VEGFR2 Pathway","PI Metabolism","Transcriptional regulati
on by RUNX1","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","G2/M Transition","STING mediated induction of host immune responses","Class A/1 (Rhodopsin-like receptors)","SA
RS-CoV-1 Infection","Glycogen breakdown (glycogenolysis)","Pyruvate metabolism","Caspase activation via Dependence Receptors in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Regulation of Complement cascade","Interferon alpha/beta signaling","Amine Oxidase reactions","cGMP effects","RHO GTPases activate PKNs","Virus Assembly and Release","Cobalamin (Cbl","
vitamin B12) transport and metabolism","G1 Phase","EPH-Ephrin signaling","Glutathione conjugation","Defective factor VIII causes hemophilia A","Fructose biosynthesis","mRNA Splicing - Major Pathway","
Interleukin-1 family signaling","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Reduction of cytosolic Ca++ levels","IGF1R signaling cascade","G0 and Early G1","Regulation of gene expr
ession by Hypoxia-inducible Factor","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions","Diseases associated with glycosylation p
recursor biosynthesis","PTEN Regulation","Parasite infection","Defective SLC16A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Pla
telet degranulation","Response of Mtb to phagocytosis","Cell recruitment (pro-inflammatory response)","Arachidonic acid metabolism","Netrin-1 signaling","Senescence-Associated Secretory Phenotype (SAS
P)","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SUMOylation of intracellular receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishman
ia parasite infection","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of maresins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","MECP2 regulates n
euronal receptors and channels","FGFR1 mutant receptor activation","RUNX2 regulates genes involved in cell migration","IRS-mediated signalling","Mitotic Anaphase","Synthesis of PC","Interleukin-12 sig
naling","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Pregnenolone biosynthesis","Estrogen biosynthesis","STAT5 activation downstream of FLT3 ITD mut
ants","Synthesis of PIPs at the plasma membrane","Endogenous sterols","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Ce
ntrosome maturation","STAT6-mediated induction of chemokines","Amine ligand-binding receptors","Translation of structural proteins","Nucleotide-like (purinergic) receptors","Biogenic amines are oxidat
ively deaminated to aldehydes by MAOA and MAOB","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Assembly of Viral Components at the Budding Site","Cy
clin D associated events in G1","EPH-ephrin mediated repulsion of cells","SARS-CoV-1 Genome Replication and Transcription","Defective F8 cleavage by thrombin","Biosynthesis of D-series resolvins","Int
erleukin-1 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","IRS-related events triggered by IGF1R","Transcription of E2F targets under negative control 
by DREAM complex","VEGFR2 mediated cell proliferation","Nuclear Envelope Breakdown","HDR through Homologous Recombination (HRR)","Acyl chain remodelling of PC","Sema4D in semaphorin signaling","Defect
ive GALK1 can cause Galactosemia II (GALCT2)","Regulation of PTEN gene transcription","Leishmania phagocytosis","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Purinergic si
gnaling in leishmaniasis infection","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Role of second messengers in netrin-1 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulatio
n of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-h
ydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Separation of Sister Chromatids","Regulation of TP53 Activity 
through Phosphorylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP kinase activation","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived 
13-series resolvins","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Muscar
inic acetylcholine receptors","Maturation of spike protein","Adenosine P1 receptors","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Repli
cation of the SARS-CoV-1 genome","Dopamine receptors","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS si
gnaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","Activation of NIMA Kinases N
EK9",NEK6,NEK7,"Homologous DNA Pairing and Strand Exchange","Prolonged ERK activation events","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE) Reassembly","Sema4D mediated inhibition of cell at
tachment and migration","FCGR3A-mediated phagocytosis","Chemokine receptors bind chemokines","Inhibition of nitric oxide production","APC:Cdc20 mediated degradation of cell cycle proteins prior to sat
isfation of the cell cycle checkpoint","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx t
hrough NMDA receptor","Nef Mediated CD4 Down-regulation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation","Initiation of Nuclear Envelope (
NE) Reformation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{ATP5A1,ATP5B,ATP5C1,HCK,HIBCH,PIK3CG,PIM1,STK17B,UGT3A1}

> <broad_moa>
{"polar auxin transport inhibitor"}

> <synonyms>
{quercetin,117-39-5,117395,Meletin,Sophoretin,Xanthaurine,Quercetine,Quercetol,"3,3',4',5,7-Pentahydroxyflavone","3,3',4',5,7Pentahydroxyflavone",Quercitin,Quertine,"2-(3,4-Dihydroxyphenyl)-3,5,7-trih
ydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)3,5,7trihydroxy4Hchromen4one","Flavin meletin","3,5,7,3',4'-Pentahydroxyflavone","3,5,7,3',4'Pentahydroxyflavone",Cyanidelo,T2174,1500672,Quercetin,QUERC
ETIN}

> <pdid>
PD001643

> <targets>
{"PI 3-K",Apoptosis,Autophagy,Mitophagy,PI3K,"Reactive Oxygen Species"}

> <classes>
{antioxidant. antineoplastic,anti-HIV,LD50(mouse) 159 mg/kg po,capillary protectant,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{5280343}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5017    0.0000 C   0  0
    0.0095   -9.0017    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6028   -5.9967    0.0000 O   0  0
    1.3002   -3.7488    0.0000 N   0  0
   -2.5939   -6.0054    0.0000 C   0  0
   -3.8955   -5.2596    0.0000 C   0  0
   -5.1921   -6.0137    0.0000 C   0  0
   -5.1873   -7.5137    0.0000 C   0  0
   -3.8859   -8.2595    0.0000 C   0  0
   -2.5893   -7.5054    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17  9  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
31546

> <plate>
HYCPK24645

> <well>
M8

> <supplier_cmpd_name>
TCS PIM-1 1

> <ctcr_id>
2412

> <supplier_cmpd_id>
HY-18086

> <smiles>
Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3

> <pd_targets>
{PIM1,BIRC5}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)","Inhibitors of apoptosis (IAP) protein family","CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"FLT3 signaling in disease","M Phase","Signaling by FLT3 ITD and TKD mutants","Mitotic 
Metaphase and Anaphase","STAT5 activation downstream of FLT3 ITD mutants","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
{PIM1}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{"TCS PIM-1 1","TCS PIM1 1",491871-58-0,491871580,CHEMBL391586,CHEBI:86453,MFCD00276275,3-Cyano-4-phenyl-6-(3-bromo-6-hydroxy)phenyl-2(1H)-pyridone,3Cyano4phenyl6(3bromo6hydroxy)phenyl2(1H)pyridone,6-
(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile,6(5bromo2hydroxyphenyl)2oxo4phenyl1Hpyridine3carbonitrile,C18H11BrN2O2,3-cyano-4-phenyl-6-(3-bromo-6-hydroxyphen,3cyano4phenyl6(3bro
mo6hydroxyphen,T2253,"EMD 526520",526520}

> <pdid>
PD004196

> <targets>
{"PIM1 Kinase Inhibitor II",Pim}

> <classes>
{JAK/STAT Signaling}

> <pubchem_cids>
{1235170}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    4.1010   -3.1291    0.0000 C   0  0
    3.9119   -2.1471    0.0000 N   0  0
    4.9175   -1.0340    0.0000 C   0  0
    6.4090   -1.1933    0.0000 O   0  0
    4.1696    0.2662    0.0000 N   0  0
    2.7019   -0.0432    0.0000 C   0  0
    1.9482    0.6140    0.0000 O   0  0
    2.5978   -1.5030    0.0000 C   0  0  2  0  0  0
    2.5955   -3.0038    0.0000 C   0  0
    3.4605   -3.5057    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.7823    1.6362    0.0000 C   0  0
    6.2538    1.9006    0.0000 C   0  0
    6.7614    3.3121    0.0000 C   0  0
    5.7928    4.4575    0.0000 C   0  0
    6.3007    5.8697    0.0000 C   0  0
    6.8083    7.2812    0.0000 N   0  0
    4.3166    4.1913    0.0000 C   0  0
    3.8090    2.7798    0.0000 C   0  0
    3.3475    5.3373    0.0000 C   0  0
    3.8542    6.7491    0.0000 F   0  0
    1.8714    5.0707    0.0000 F   0  0
    2.3783    6.4822    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 24 17  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
CCI_2022

> <id>
31547

> <plate>
HYCPK24635

> <well>
I15

> <supplier_cmpd_name>
GLPG0492

> <ctcr_id>
14358

> <supplier_cmpd_id>
HY-18102

> <smiles>
CN1C(=O)N(C(=O)[C@@]1(CO)c2ccccc2)c3ccc(C#N)c(c3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18102,GLPG0492,GLPG0492}

> <pdid>
PD058037

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -2.0963   -6.3771    0.0000 C   0  0
   -3.5066   -6.8883    0.0000 C   0  0
   -3.7685   -8.3652    0.0000 C   0  0
   -2.3586   -7.8538    0.0000 C   0  0
   -4.6535   -5.9244    0.0000 C   0  0
   -4.5549   -4.4404    0.0000 C   0  0
   -5.9223   -3.8554    0.0000 C   0  0
   -6.8961   -4.9963    0.0000 N   0  0
   -6.1120   -6.2750    0.0000 N   0  0
   -6.6858   -7.6617    0.0000 C   0  0
   -8.1493   -7.9674    0.0000 C   0  0
   -8.6170   -9.3926    0.0000 C   0  0
   -7.6165  -10.5103    0.0000 C   0  0
   -6.1484  -10.2027    0.0000 C   0  0
   -5.6807   -8.7775    0.0000 C   0  0
   -8.0815  -11.9373    0.0000 C   0  0
   -7.0795  -13.0535    0.0000 O   0  0
   -9.5491  -12.2474    0.0000 O   0  0
   -3.2771   -3.6532    0.0000 C   0  0
   -1.9574   -4.3663    0.0000 O   0  0
   -3.3190   -2.1530    0.0000 N   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 22  1  0
 29 30  1  0
 30 25  1  0
 27 31  1  0
 31 23  1  0
M  END
> <name>
CCI_2022

> <id>
31548

> <plate>
HYCPK24635

> <well>
K3

> <supplier_cmpd_name>
AZD8329

> <ctcr_id>
14393

> <supplier_cmpd_id>
HY-18173

> <smiles>
CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18173,AZD8329,AZD8329}

> <pdid>
PD049954

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.7996   -1.4883    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
   -1.6226   -6.5037    0.0000 N   0  0
   -1.0080   -7.8729    0.0000 C   0  0
   -1.8834   -9.0910    0.0000 C   0  0
   -1.2664  -10.4582    0.0000 N   0  0
    0.2262  -10.6074    0.0000 C   0  0
    1.1017   -9.3894    0.0000 C   0  0
    0.4847   -8.0222    0.0000 N   0  0
    0.8436  -11.9754    0.0000 C   0  0
    1.4606  -13.3426    0.0000 N   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  3  0
 16 26  2  0
 26 27  1  0
 27 14  1  0
M  END
> <name>
CCI_2022

> <id>
31549

> <plate>
HYCPK24638

> <well>
L11

> <supplier_cmpd_name>
Prexasertib

> <ctcr_id>
16058

> <supplier_cmpd_id>
HY-18174

> <smiles>
COc1cccc(OCCCN)c1c2cc(Nc3cnc(cn3)C#N)n[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY2606368,HY-18174,Prexasertib,Prexasertib}

> <pdid>
PD057524

> <targets>
{Apoptosis,Checkpoint Kinase (Chk)}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  6  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
31550

> <plate>
HYCPK24636

> <well>
A15

> <supplier_cmpd_name>
Walrycin B

> <ctcr_id>
12169

> <supplier_cmpd_id>
HY-18219

> <smiles>
Cn1nc(nc2c(=O)n(C)c(=O)nc12)c1ccc(cc1)C(F)(F)F

> <pd_targets>
{TDP2,REP}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"DNA Repair",Disease,"DNA Double-Strand Break Repair","Infectious disease","Nonhomologous End-Joining (NHEJ)","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcrip
tion","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{"transcriptional regulatory protein WalR"}

> <synonyms>
{"Walrycin B",878419-78-4,878419784,Walrycin-B,WalrycinB,CHEMBL1096283,4-tert.Butylcalix(6)arene,4tert.Butylcalix(6)arene,SCHEMBL3472472,GTPL11256,AOB6616,EX-A363,EXA363,BCP09097,ZINC4512033,BDBM50438
912,MFCD07188899,STL560612,AKOS001872828,NCGC00371145-02,NCGC0037114502,BS-17871,BS17871,DA-40918,DA40918,HY-18219,HY18219,QC-11394,QC11394,AB009,T1832}

> <pdid>
PD055851

> <targets>
{bacterial WalR response regulator,Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{3164070}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 O   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.6387   -6.4949    0.0000 C   0  0
    3.1308   -6.3335    0.0000 C   0  0
    4.0188   -7.5425    0.0000 C   0  0
    5.5097   -7.3781    0.0000 C   0  0
    6.1129   -6.0047    0.0000 C   0  0
    7.6043   -5.8372    0.0000 C   0  0
    8.2059   -4.4622    0.0000 O   0  0
    9.6973   -4.2947    0.0000 C   0  0
   10.3005   -2.9213    0.0000 C   0  0
   11.7915   -2.7569    0.0000 C   0  0
   12.6793   -3.9660    0.0000 C   0  0
   12.0762   -5.3394    0.0000 C   0  0
   10.5853   -5.5037    0.0000 N   0  0
    5.2251   -4.7957    0.0000 C   0  0
    3.7341   -4.9600    0.0000 C   0  0
    1.2149   -3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 25  1  0
 25 26  2  0
 26 13  1  0
 11 27  1  0
 27  8  2  0
M  END
> <name>
CCI_2022

> <id>
31551

> <plate>
HYCPK24636

> <well>
I3

> <supplier_cmpd_name>
E1210

> <ctcr_id>
14546

> <supplier_cmpd_id>
HY-18233

> <smiles>
Nc1ncccc1c2onc(Cc3ccc(COc4ccccn4)cc3)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APX001A,HY-18233,E1210,E1210}

> <pdid>
PD127410

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   10.3481    3.9149    0.0000 C   0  0
    9.6026    2.6133    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    7.3481    3.9045    0.0000 C   0  0
    8.0936    5.2061    0.0000 C   0  0
    9.5936    5.2113    0.0000 C   0  0
    7.3390    6.5025    0.0000 O   0  0
    7.3541    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
M  END
> <name>
CCI_2022

> <id>
31552

> <plate>
HYCPK24639

> <well>
K18

> <supplier_cmpd_name>
KX1-004

> <ctcr_id>
12356

> <supplier_cmpd_id>
HY-18237

> <smiles>
c1cc(cc(c1)O)CNC(=O)c1cc2c([nH]1)ccc(c2)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X100,KX1-004,KX1004,518058-84-9,518058849,5-Fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide,5FluoroN(3hydroxybenzyl)1Hindole2carboxamide,5-fluoro-N-((3-hydroxyphenyl)methyl)-1H-indole-2-carboxamid
e,5fluoroN((3hydroxyphenyl)methyl)1Hindole2carboxamide,5-fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide.,5fluoroN(3hydroxybenzyl)1Hindole2carboxamide.,C16H13FN2O2,SCHEMBL2735774,AOB87119,BCP09750,
EX-A2088,EXA2088,3339A,T1812}

> <pdid>
PD055848

> <targets>
{Src-PTK,Src}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{21014417}

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    4.5000    0.0000 O   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5949    7.5009    0.0000 C   0  0
    3.8927    8.2531    0.0000 O   0  0
    1.2941    8.2494    0.0000 N   0  0
    1.2910    9.7502    0.0000 C   0  0
   -0.0098   10.4988    0.0000 N   0  0
   -0.1529   11.9791    0.0000 C   0  0
   -1.6212   12.2859    0.0000 C   0  0
   -2.3666   10.9842    0.0000 C   0  0
   -1.3591    9.8730    0.0000 C   0  0
    5.1984    3.0023    0.0000 N   0  0
    6.4964    3.7542    0.0000 C   0  0
    5.2010    1.5023    0.0000 C   0  0
    1.2638   -2.2496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  3  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 15 23  1  0
 11 24  1  0
 10 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
  6 35  1  0
 35 36  1  0
 35 37  1  0
  2 38  1  0
M  END
> <name>
CCI_2022

> <id>
31553

> <plate>
HYCPK24635

> <well>
F10

> <supplier_cmpd_name>
Rolitetracycline

> <ctcr_id>
5607

> <supplier_cmpd_id>
HY-18257

> <smiles>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ROLITETRACYCLINE,Reverin,Syntetrin,751-97-3,751973,Rolitetraciclina,Rolitetracyclinum,Pyrrolidino-methyl-tetracycline,Pyrrolidinomethyltetracycline,N-(Pyrrolidinomethyl)tetracycline,N(Pyrrolidinometh
yl)tetracycline,N-(1-Pyrrolidinylmethyl)-tetracycline,N(1Pyrrolidinylmethyl)tetracycline,UNII-GH9IW85221,UNIIGH9IW85221,CHEBI:63334,C27H33N3O8,Transcycline,GH9,1505684}

> <pdid>
PD118123

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{54682938}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.3990    0.8119    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 21 22  2  0
 22 23  1  0
 23  7  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
CCI_2022

> <id>
31554

> <plate>
HYCPK24643

> <well>
C18

> <supplier_cmpd_name>
Berberine (chloride)

> <ctcr_id>
5845

> <supplier_cmpd_id>
HY-18258

> <smiles>
[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <pd_targets>
{PTPN1,SENP8,NA,BCHE,FTSZ,TERT,GSC2,TSHR,KCNH2,CYP1B1,ALDH1A1,CYP2D6,ACHE,HIF1A,ALD,IMPA1,KMT2A,MEN1,CYP3A4,MAPT,CYP1A2,HTT,HTR4,RAD52,LEF,RORC,LMNA,AMPC,AKR1C3,AKR1C2,ADRA2B,CHRM1,ADRA2C,HTR2B,SIGMAR
1,NPSR1,SAE1,UBA2,POLB,KDM4E,UBE2I,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Phosphatase,Protease,Hydrolase,Transfer
ase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,"Nuclear receptor","Protein Phosphatase","Cysteine protease","Peptide receptor (family A G
PCR)","Potassium channels","Cytochrome P450 family 1","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Metallo protease","Nuclear hormone re
ceptor subfamily 1","Tyrosine protein phosphatase","Cysteine protease CE clan","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytoch
rome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C48 family","Cytochrome P450 1B1","C
ytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Acetyl
choline receptor",Aminoacyltransferase,Eraser,"Lysine demethylase","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450
","Inositol phosphate turnover","Nuclear hormone receptors","Eicosanoid turnover","Sigma receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","CE: Cysteine (C) Peptidases","Glycoprotein
 hormone receptors","Potassium channels","CYP1 family","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Adrenoceptors,"Acetylcholine receptors (muscarinic)","C48: Ulp1 endopeptidase","Voltage-gated potassium channels","Chromatin modifying enzymes","Neuropeptide S receptor",
"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Muscle contraction","Cellular responses to external stimuli","Neuronal System","DNA Repair","Signal Transdu
ction","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Chromosome Maintenance","Infectious disease","Cardiac conduction","Biological oxidations","Ce
llular responses to stress","Inositol phosphate metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Generic Transcription Pathway",Deubiqu
itination,"Phospholipid metabolism","Telomere Maintenance","Leishmania infection","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Influenza 
Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Direct
ed Repair","Uptake and actions of bacterial toxins","M Phase","Metabolism of steroids","GPCR ligand binding","SARS-CoV Infections","Transcriptional Regulation by MECP2","UCH proteinases","Glycerophosp
holipid biosynthesis","Extension of Telomeres","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Virus Assembly and Release","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Sin
gle Strand Annealing (SSA)","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-li
ke receptors)","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Telomere Extension By Telomerase","Anti-inflammatory response favouring Leishmania
 parasite infection","Endogenous sterols",Xenobiotics,"Assembly of Viral Components at the Budding Site","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 expressi
on and activity","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Synthesis of bile acids and bile salts","Amine ligand-binding rece
ptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Biosyn
thesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids an
d bile salts via 24-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Base Excision Repair",SUMOylation,"R
esolution of Abasic Sites (AP sites)","Processing and activation of SUMO","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO is conjugated to E1 (UBA2:SAE1)","PCNA-De
pendent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Postmitotic nuclear pore complex (NPC) reformation"}

> <broad_targets>
{LDLR}

> <broad_moa>
{"LDL receptor activator"}

> <synonyms>
{"berberine chloride","Berberine hydrochloride",633-65-8,633658,"Natural Yellow 18","Berberinium chloride","Berberine (chloride)","Berberine HCl",UNII-UOT4O1BYV8,UNIIUOT4O1BYV8,"Berberin  hydrochlorid
e",Benzodioxide,MFCD00011939,UOT4O1BYV8,NSC-163088,NSC163088,MLS002702530,T4S0797,T0461,1500811,"NSC 163088",Berberine,"BERBERINE CHLORIDE","Berberine chloride"}

> <pdid>
PD006954

> <targets>
{Antibiotic,Autophagy,Bacterial,Reactive Oxygen Species,Topoisomerase}

> <classes>
{cholinesterase,alpha2 agonist,antiinflammatory,antibacterial,antifungal,antitrypanosomal,immunostimulant,antiarrhythmic,anticonvulsant,antineoplastic,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Im
munology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{12456,6426334}

$$$$
CCI_2022
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.5942   -1.8818    0.0000 O   0  0
   10.2951   -1.1318    0.0000 C   0  0
   10.2951    0.3682    0.0000 C   0  0
   11.5933    1.1213    0.0000 N   0  0
   11.5912    2.6222    0.0000 C   0  0
   10.2908    3.3699    0.0000 O   0  0
   12.8894    3.3753    0.0000 N   0  0
   12.8872    4.8761    0.0000 C   0  0
   11.5856    5.6217    0.0000 C   0  0
   11.5804    7.1217    0.0000 C   0  0
   12.8768    7.8762    0.0000 C   0  0
   14.1784    7.1307    0.0000 C   0  0
   15.4749    7.8851    0.0000 F   0  0
   14.1836    5.6307    0.0000 C   0  0
   15.4853    4.8852    0.0000 Cl  0  0
    8.9961    1.1182    0.0000 C   0  0
    7.6970    0.3682    0.0000 C   0  0
    7.6970   -1.1318    0.0000 C   0  0
    6.3980   -1.8818    0.0000 Cl  0  0
    8.9961   -1.8818    0.0000 C   0  0
    8.9961   -3.3826    0.0000 S   0  0
   10.2954   -4.1322    0.0000 O   0  0
   10.2950   -2.6324    0.0000 O   0  0
    7.6968   -4.1338    0.0000 N   0  0
    7.6978   -5.6338    0.0000 C   0  0
    6.3992   -6.3847    0.0000 C   0  0
    5.0997   -5.6355    0.0000 N   0  0
    5.0987   -4.1355    0.0000 C   0  0
    6.3973   -3.3847    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 13  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
M  END
> <name>
CCI_2022

> <id>
31555

> <plate>
HYCPK24637

> <well>
D3

> <supplier_cmpd_name>
Elubrixin (tosylate)

> <ctcr_id>
14658

> <supplier_cmpd_id>
HY-18263C

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.Oc2c(NC(=O)Nc3cccc(F)c3Cl)ccc(Cl)c2S(=O)(=O)N4CCNCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SB-656933 (tosylate)",HY-18263C,"Elubrixin (tosylate)","Elubrixin (tosylate)"}

> <pdid>
PD046688

> <targets>
{CXCR,Interleukin Related}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    6.4947    0.7595    0.0000 C   0  0
    6.4978   -0.7405    0.0000 C   0  0
    7.7984   -1.4879    0.0000 C   0  0
    9.0959   -0.7352    0.0000 Cl  0  0
    7.8015   -2.9879    0.0000 C   0  0
    6.5040   -3.7405    0.0000 C   0  0
    5.2034   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 S   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.5988    0.0025    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 29 37  1  0
 37 38  1  0
 38 13  1  0
 38 26  2  0
M  END
> <name>
CCI_2022

> <id>
31556

> <plate>
HYCPK24641

> <well>
H9

> <supplier_cmpd_name>
CaMKII-IN-1

> <ctcr_id>
15307

> <supplier_cmpd_id>
HY-18271

> <smiles>
Cc1c(Cl)cccc1S(=O)(=O)Nc2nc(NCCc3ccccc3)nc4CCN(Cc5ccccc5)Cc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18271,CaMKII-IN-1,CaMKII-IN-1}

> <pdid>
PD063147

> <targets>
{Autophagy,CaMK}

> <classes>
{Autophagy,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    1.2873   -5.2494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2080    5.9891    0.0000 C   0  0
    6.5058    5.2368    0.0000 O   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 Cl  0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 12  1  0
 10 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 22  1  0
 29 30  2  0
 30  8  1  0
M  END
> <name>
CCI_2022

> <id>
31557

> <plate>
HYCPK24645

> <well>
M11

> <supplier_cmpd_name>
Purvalanol B

> <ctcr_id>
7684

> <supplier_cmpd_id>
HY-18299

> <smiles>
CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1

> <pd_targets>
{CDK2,NTRK2,MAPK3,PRKACA,PRKACB,PRKACG,KDM4E,NTRK1,CCNB1,CCNB2,CCNB3,CDK1,CCNA1,CCNA2,CCNE1,CCNE2,INSR,CDK4,CDK5,CDK5R1,CDC28,ALDH1A1,MAPK1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Eraser,Oxidoreductase,"Protein Kinase","Lysine demethylase","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","Jumonji domain-conta
ining","CMGC protein kinase CDK family","Tyrosine protein kinase Trk family","CMGC protein kinase MAPK family","AGC protein kinase PKA family","Tyrosine protein kinase InsR family","CMGC protein kinas
e CDC2 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK2"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","1.14.11.- Histone demethylases","Cycli
n-dependent kinase (CDK) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","CDK1 subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily","CDK4 subfamily","CDK5 subf
amily","Type VII RTKs: Neurotrophin receptor/Trk family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System","Cell Cycle",Metabolism,"RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Intr
acellular signaling by second messengers",Mitotic,"Biological oxidations","Generic Transcription Pathway","Signaling by NTRKs","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Mitotic G1 
phase and G1/S transition","Regulation of mitotic cell cycle","Phase I - Functionalization of compounds","Transcriptional Regulation by TP53","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) C
ascade","Negative regulation of the PI3K/AKT network","G1 Phase","APC/C-mediated degradation of cell cycle proteins","Ethanol oxidation","Regulation of TP53 Activity","Activation of TRKA receptors","M
yD88 cascade initiated on plasma membrane","Signalling to ERKs",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediated degrad
ation of mitotic proteins","Regulation of TP53 Expression and Degradation","NGF-independant TRKA activation","MAP kinase activation","Prolonged ERK activation events","Regulation of TP53 Activity thro
ugh Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","APC:Cdc2
0 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CDK2,CDK4,CDK5,MAPK1,MAPK3,SRPK2}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{"Purvalanol B",212844-54-7,212844547,PURVALANOL,"NG 95","Purvalanol B(NG-95)","Purvalanol B(NG95)",CHEMBL23254,CHEBI:49840,NG-95,NG95,MFCD04118312,C20H25ClN6O3,purvalanol-B,purvalanolB,Tocris-1581,To
cris1581,1v0p,"Purvalanol B(NG 95)",SCHEMBL27951,BDBM7478,GTPL7806,EX-A354,EXA354,SYN1070,HMS3268E21,HMS3,1581}

> <pdid>
PD007682

> <targets>
{cdk}

> <classes>
{}

> <pubchem_cids>
{448991}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    1.2873   -5.2494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 Cl  0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 19  1  0
 26 27  2  0
 27  8  1  0
M  END
> <name>
CCI_2022

> <id>
31558

> <plate>
HYCPK24638

> <well>
L19

> <supplier_cmpd_name>
Purvalanol A

> <ctcr_id>
7683

> <supplier_cmpd_id>
HY-18299A

> <smiles>
CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1

> <pd_targets>
{KMT2A,MEN1,STAT6,CDK1,MAPK3,SRC,CDK2,CDK4,CCNA1,CCNA2,CCND1,CDC28,CDK5,CDK5R1,MAPK1,MAPT,CYP1A2,PAK4,CCNE1,CCNE2,DYRK1A,LEF,CYP3A4,CYP2D6,INSR,KDM4E,HIF1A,CCNB1,TSHR,RORC,PFMRK,HSD17B10,CYP2C9,CCNB2,
CCNB3,PRKACA,PRKACB,PRKACG,CYP2C19,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein","Membrane receptor",Reader,Kinase,"Cytochrome P450",Protease,Eraser,"Family A G protein-coupled receptor","Nuclear recep
tor",Oxidoreductase,Bromodomain,"Protein Kinase","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Lysine demethylase","Peptide receptor (family A GP
CR)","Nuclear hormone receptor subfamily 1","Cysteine protease","CMGC protein kinase group","TK protein kinase group","Cytochrome P450 family 1A","STE protein kinase group","Metallo protease MAE clan"
,"Cytochrome P450 family 3A","Cytochrome P450 family 2D","Jumonji domain-containing","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","AGC protein kin
ase group","Cysteine protease CA clan","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","Cytochrome P450 1A1","STE protein kinase STE20 family","
CMGC protein kinase DYRK family","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2D6","Tyrosine protein kinase InsR family","Nuclear hormone receptor subfamily 1 group F member 3"
,"Cytochrome P450 2C9","AGC protein kinase PKA family","Cysteine protease C1A family","Cytochrome P450 2C19","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK2",
"STE protein kinase PAKB subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Transcription factors","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Nuclear h
ormone receptors","STAT transcription factors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CYP1 family","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CY
P3 family","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","Cyclin-dependent kinase (CDK) family","Mitogen
-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CDK1 subfamily","ERK subfamily","Non-rece
ptor tyrosine kinases (nRTKs)","CDK4 subfamily","PAKB subfamily","Dyrk1 subfamily","CDK5 subfamily","Receptor tyrosine kinases (RTKs)","Src family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Signal Transduction","Gene expression (Transcription)","Neuronal System",Metabolism,"Developmental Biology",Disease,"Cellular responses to external stimuli","Innate Immu
ne System",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations","Nervous system development","Infectious d
isease","Metabolism of lipids","Intracellular signaling by second messengers","Cellular responses to stress","Metabolism of amino acids and derivatives","Cytosolic sensors of pathogen-associated DNA",
"Regulation of mitotic cell cycle","Toll-like Receptor Cascades","Signaling by NTRKs","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynapti
c signal transmission","Phase I - Functionalization of compounds","Axon guidance","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates A
KT signaling","Cellular response to hypoxia","Leishmania infection","Branched-chain amino acid catabolism","STING mediated induction of host immune responses","APC/C-mediated degradation of cell cycle
 proteins","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","G1 Phase","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - a
rranged by substrate type","Signaling by ROBO receptors","G0 and Early G1","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT network","Oxy
gen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Ethanol oxidation","STAT6-mediated induction of 
chemokines","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","Regulation of TP53 Activity","Cyclin D ass
ociated events in G1","Post NMDA receptor activation events",Xenobiotics,"Activation of RAC1","Biosynthesis of maresins",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response fa
vouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Signalling to RAS","Regulati
on of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation
","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the ce
ll cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets",
"ERKs are inactivated"}

> <broad_targets>
{CDK1,CDK2,CDK4,CDK5,CSNK1G3,RPS6KA1,SRC}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"purvalanol A",212844-53-6,212844536,Purv,2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine,2(1RIsopropyl2hydroxyethylamino)6(3chloroanilino)9isopropylpurine,6-((3-chloro)ani
lino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurine,6((3chloro)anilino)2(isopropyl2hydroxyethylamino)9isopropylpurine,CHEMBL23327,UNII-YP483E75C4,UNIIYP483E75C4,NG-60,NG60,CHEBI:47600,"NG 60",YP
483E75,1580,"Purvalanol A"}

> <pdid>
PD006424

> <targets>
{cdk}

> <classes>
{}

> <pubchem_cids>
{456214}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   10.7810    3.2327    0.0000 C   0  0
    9.3959    3.8084    0.0000 C   0  0
    9.2023    5.2958    0.0000 C   0  0
    8.2035    2.8969    0.0000 C   0  0
    8.3970    1.4094    0.0000 O   0  0
    6.8176    3.4729    0.0000 N   0  0
    5.6273    2.5630    0.0000 C   0  0
    4.1890    2.9887    0.0000 N   0  0
    3.3397    1.7523    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.6669    1.0635    0.0000 S   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 F   0  0
    6.2966   -4.8284    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
31559

> <plate>
HYCPK24638

> <well>
N9

> <supplier_cmpd_name>
BMS-5

> <ctcr_id>
3545

> <supplier_cmpd_id>
HY-18305

> <smiles>
CC(C)C(=O)Nc1ncc(s1)c2cc(nn2c3c(Cl)cccc3Cl)C(F)F

> <pd_targets>
{LIMK1,LIMK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase LISK family","TKL protein kinase LIMK subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","LIM domain kinase (LISK) family","LIMK subfamily"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
{LIMK1}

> <broad_moa>
{"LIM kinase inhibitor"}

> <synonyms>
{MS,BMS-5,BMS5,1338247-35-0,1338247350,"LIMKi 3","BMS 5","LIMKI-3 (BMS-5)","LIMKI3 (BMS5)",LIMKi3,LIMKi-3,"LIM Kinase Inhibitor I",C17H14Cl2F2N4OS,GTPL9839,CHEMBL2141887,SCHEMBL15543888,EX-A934,EXA934
,SYN1024,CHEBI:138670,HMS3244I07,HMS3244I08,HMS3244J07,HMS3743I19,BCP17223,MFCD17019327,ZINC,T4598,SY-BMS-5}

> <pdid>
PD038518

> <targets>
{LIMK,"LIM Kinase (LIMK)"}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{56965901}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6216    3.9790    0.0000 N   0  0
   -1.9268    5.4485    0.0000 C   0  0
   -3.3513    5.9182    0.0000 O   0  0
   -0.8074    6.4482    0.0000 N   0  0
   -1.1126    7.9177    0.0000 C   0  0
   -0.1015    9.0084    0.0000 C   0  0
   -0.8481   10.3094    0.0000 C   0  0
   -0.2379   11.6778    0.0000 C   0  0
   -1.1187   12.8930    0.0000 O   0  0
   -0.5075   14.2638    0.0000 C   0  0
   -1.3860   15.4796    0.0000 C   0  0
   -0.7723   16.8484    0.0000 C   0  0
    0.7199   17.0013    0.0000 C   0  0
    1.5984   15.7855    0.0000 N   0  0
    0.9848   14.4168    0.0000 C   0  0
   -2.3161   10.0014    0.0000 N   0  0
   -2.4768    8.5100    0.0000 N   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.0532    0.4604    0.0000 C   0  0
   -7.3276    3.0437    0.0000 C   0  0
   -7.9360    1.6729    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  2  0
 28 29  1  0
 29 17  1  0
 10 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
31560

> <plate>
HYCPK24639

> <well>
C20

> <supplier_cmpd_name>
PF-4618433

> <ctcr_id>
14966

> <supplier_cmpd_id>
HY-18312

> <smiles>
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cc(COc4cccnc4)n[nH]3)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18312,PF-4618433,PF-4618433}

> <pdid>
PD118326

> <targets>
{Pyk2}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8802   -8.2575    0.0000 N   0  0
    2.5826   -7.5048    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 B   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 Cl  0  0
    3.8864   -5.2585    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
 16 17  2  0
 17  8  1  0
  6 18  1  0
 18 19  1  0
 18 20  2  0
 20  3  1  0
M  END
> <name>
CCI_2022

> <id>
31561

> <plate>
HYCPK24637

> <well>
F5

> <supplier_cmpd_name>
AN-3485

> <ctcr_id>
14679

> <supplier_cmpd_id>
HY-18325

> <smiles>
NCc1ccc(Oc2ccc3COB(O)c3c2)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18325,AN-3485,AN-3485}

> <pdid>
PD157889

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.1381    0.0632    0.0000 C   0  0
   -4.6260    0.2529    0.0000 N   0  0
   -4.9054    1.7267    0.0000 C   0  0
   -3.5901    2.4478    0.0000 C   0  0
   -2.0774    2.7971    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
31562

> <plate>
HYCPK24640

> <well>
B13

> <supplier_cmpd_name>
DOV-216,303 (Free Base)

> <ctcr_id>
16079

> <supplier_cmpd_id>
HY-18332C

> <smiles>
Clc1ccc(cc1Cl)C23CNCC2C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18332C,"DOV-216,303 (Free Base)","DOV-216,303 (Free Base)"}

> <pdid>
PD063348

> <targets>
{Dopamine Transporter,Serotonin Transporter}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.3298    3.0388    0.0000 O   0  0
   -7.0504    0.4553    0.0000 N   0  0
   -8.5424    0.2930    0.0000 C   0  0
   -9.1487   -1.0799    0.0000 C   0  0
  -10.6397   -1.2444    0.0000 C   0  0
  -11.2428   -2.6178    0.0000 C   0  0
  -10.3550   -3.8268    0.0000 C   0  0
  -10.9556   -5.2022    0.0000 O   0  0
  -10.0656   -6.4107    0.0000 C   0  0
  -10.6639   -7.7862    0.0000 C   0  0
   -9.7720   -8.9922    0.0000 C   0  0
   -8.2816   -8.8227    0.0000 C   0  0
   -7.6832   -7.4472    0.0000 C   0  0
   -8.5752   -6.2412    0.0000 C   0  0
   -8.8640   -3.6625    0.0000 C   0  0
   -8.2609   -2.2891    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 31 19  1  0
M  END
> <name>
CCI_2022

> <id>
31563

> <plate>
HYCPK24644

> <well>
K17

> <supplier_cmpd_name>
IOWH-032

> <ctcr_id>
3242

> <supplier_cmpd_id>
HY-18337

> <smiles>
Oc1c(Br)cc(cc1Br)c2noc(n2)C(=O)NCc3ccc(Oc4ccccc4)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CFTR}

> <broad_moa>
{"CFTR channel antagonist"}

> <synonyms>
{iOWH-032,iOWH032,1191252-49-9,1191252499,IOWH032,UNII-8Y3GDT6YWV,UNII8Y3GDT6YWV,"IOWH 032",8Y3GDT6YWV,C22H15Br2N3O4,SCHEMBL1114552,CHEMBL4297392,EX-A327,EXA327,HMS3653C14,AOB87123,BCP08439,2156AH,MFC
D25977119,s7329,ZINC68151296,AKOS024259261,AKOS026750509,ZINC145673230,CCG-269979,CCG269979,CS-1744,CS1744,D,T2486,S7329,IOWH-032}

> <pdid>
PD010348

> <targets>
{CFTR,Autophagy}

> <classes>
{Transmembrane Transporters,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{135565181}

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    7.6588    4.7959    0.0000 Cl  0  0
    4.1954   -3.3457    0.0000 C   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5245    2.0171    0.0000 C   0  0
   -3.9217    1.4715    0.0000 O   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -3.4682    4.4402    0.0000 C   0  0
   -3.2395    5.9227    0.0000 C   0  0
   -1.8413    6.4659    0.0000 C   0  0
   -1.6095    7.9487    0.0000 N   0  0
   -0.2098    8.4902    0.0000 C   0  0
    0.9581    7.5489    0.0000 O   0  0
    0.0221    9.9730    0.0000 C   0  0
   -1.1474   10.9124    0.0000 C   0  0
   -0.9187   12.3949    0.0000 C   0  0
    0.4795   12.9380    0.0000 C   0  0
    1.6490   11.9987    0.0000 C   0  0
    1.4203   10.5163    0.0000 C   0  0
    2.5904    9.5766    0.0000 C   0  0
    2.3641    8.0936    0.0000 C   0  0
    3.5351    7.1562    0.0000 C   0  0
    4.9325    7.7016    0.0000 C   0  0
    5.1588    9.1845    0.0000 C   0  0
    3.9878   10.1219    0.0000 C   0  0
   -0.6718    5.5266    0.0000 C   0  0
   -0.9005    4.0441    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5767   -2.8095    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 14 30  1  0
 30 31  2  0
 31 11  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38  5  2  0
 38 39  1  0
 39  3  2  0
M  END
> <name>
CCI_2022

> <id>
31564

> <plate>
HYCPK24639

> <well>
H14

> <supplier_cmpd_name>
Conivaptan (hydrochloride)

> <ctcr_id>
1151

> <supplier_cmpd_id>
HY-18347A

> <smiles>
Cl.Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AVPR1A,AVPR2}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{AKOS015895764,A810997,"Conivaptan hydrochloride",168626-94-6,168626946,"Conivaptan HCl",Vaprisol,"Conivaptan (hydrochloride)","YM 087",UNII-75L57R6X36,UNII75L57R6X36,"Conivaptan HCl (Vaprisol)",CI-10
25,CI1025,8626-94-6,8626946,CHEBI:31430,YM-087,YM087,75L57R6X36,C32H27ClN4O2,SMR00470,S2116}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{45108223,216322}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   12.9003   -3.3754    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
   -1.2910   -8.2504    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 19 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
M  END
> <name>
CCI_2022

> <id>
31565

> <plate>
HYCPK24645

> <well>
F4

> <supplier_cmpd_name>
RU-SKI 43 (hydrochloride)

> <ctcr_id>
15799

> <supplier_cmpd_id>
HY-18366A

> <smiles>
Cl.CCC(C)CNCC(=O)N1CCc2sccc2C1COc3cccc(C)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18366A,"RU-SKI 43 (hydrochloride)","RU-SKI 43 (hydrochloride)"}

> <pdid>
PD013386

> <targets>
{Hedgehog}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    0.5328   -7.7334    0.0000 N   0  0
    1.9617   -7.2771    0.0000 C   0  0
    2.4325   -5.8529    0.0000 S   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.3887   -7.2894    0.0000 C   0  0
    5.8157   -7.7517    0.0000 O   0  0
    3.1707   -8.1649    0.0000 N   0  0
    3.1631   -9.6656    0.0000 C   0  0
    4.3942  -10.5140    0.0000 C   0  0
    4.2737  -12.0091    0.0000 C   0  0
    2.9186  -12.6524    0.0000 C   0  0
    2.7982  -14.1476    0.0000 Br  0  0
    1.6840  -11.8005    0.0000 C   0  0
    1.8045  -10.3053    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 14  1  0
 20 21  2  0
 21 11  1  0
  4 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
31566

> <plate>
HYCPK24640

> <well>
L13

> <supplier_cmpd_name>
Bioymifi

> <ctcr_id>
12407

> <supplier_cmpd_id>
HY-18377

> <smiles>
N=C1S/C(=C\c2ccc(o2)c2ccc3C(=O)NC(=O)c3c2)/C(=O)N1c1ccc(Br)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bioymifi,1420071-30-2,1420071302,"DR5 Activator",CHEMBL4442904,AOB3514,BCP13573,EX-A2472,EXA2472,3490AH,MFCD28118988,s7942,AKOS027338718,ZINC169303490,CCG-269647,CCG269647,CS-3128,CS3128,AK341035,AS-
16753,AS16753,BP-25409,BP25409,HY-18377,HY18377,A12908,T2065}

> <pdid>
PD012881

> <targets>
{DR5,Apoptosis,TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
{70678419}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.7701   -4.8981    0.0000 N   0  0
    0.7625   -6.0093    0.0000 N   0  0
   -0.6056   -5.3944    0.0000 C   0  0
   -0.4436   -3.9032    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  8  1  0
M  END
> <name>
CCI_2022

> <id>
31567

> <plate>
HYCPK24633

> <well>
A16

> <supplier_cmpd_name>
AA26-9

> <ctcr_id>
12786

> <supplier_cmpd_id>
HY-18522

> <smiles>
O=C(N1CCCC1)N2N=NC=C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{A26,AA26-9,AA269,1312782-34-5,1312782345,pyrrolidin-1-yl(triazol-1-yl)methanone,pyrrolidin1yl(triazol1yl)methanone,"Pyrrolidin-1-yl(1H-1,2,3-triazol-1-yl)methanone","Pyrrolidin1yl(1H1,2,3triazol1yl)m
ethanone",BCP20643,EX-A4228,EXA4228,MFCD28386498,ZINC198007068,CS-6521,CS6521,AK688602,BS-15175,BS15175,HY-18522,HY18522,"1-(Pyrrolidine-1-carbonyl)-1H-1,2,3-triazole","1(Pyrrolidine1carbonyl)1H1,2,3t
riazole",SR-020,SR020,T3990}

> <pdid>
PD065020

> <targets>
{serine hydrolase,Phospholipase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46829239}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 N   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.7498    0.8676    0.0000 N   0  0
  -12.7535    1.9823    0.0000 N   0  0
  -12.0035    3.2813    0.0000 C   0  0
  -12.6136    4.6517    0.0000 C   0  0
  -10.5363    2.9695    0.0000 S   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 15  1  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27  4  1  0
 27 28  2  0
 28  7  1  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
31568

> <plate>
HYCPK24634

> <well>
L5

> <supplier_cmpd_name>
Chitinase-IN-2

> <ctcr_id>
14202

> <supplier_cmpd_id>
HY-18599

> <smiles>
CN(C)c1ccc2C(=O)N(CCNCc3nnc(C)s3)C(=O)c4cccc1c24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18599,Chitinase-IN-2,Chitinase-IN-2}

> <pdid>
PD101235

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
    7.5987    4.8727    0.0000 Cl  0  0
    5.0987    4.8727    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.1517    0.8676    0.0000 C   0  0
   -9.4548   -0.6014    0.0000 O   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 N   0  0
  -10.0177    4.6488    0.0000 N   0  0
  -11.5105    4.8035    0.0000 C   0  0
  -12.1238    6.1733    0.0000 C   0  0
  -13.5821    6.4652    0.0000 O   0  0
  -13.7390    7.9570    0.0000 C   0  0
  -12.3687    8.5671    0.0000 C   0  0
  -11.3649    7.4524    0.0000 C   0  0
  -15.0387    8.7073    0.0000 C   0  0
  -16.3856    8.0585    0.0000 C   0  0
  -17.6245    8.9041    0.0000 C   0  0
  -17.5117   10.3998    0.0000 C   0  0
  -18.7507   11.2454    0.0000 Cl  0  0
  -16.1599   11.0500    0.0000 C   0  0
  -14.9210   10.2044    0.0000 C   0  0
   -7.9382    2.9695    0.0000 C   0  0
   -6.8175    3.9666    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 16 31  1  0
 31 12  1  0
 31 32  2  0
  7 33  1  0
 33 34  1  0
 34  4  1  0
M  END
> <name>
CCI_2022

> <id>
31569

> <plate>
HYCPK24644

> <well>
O21

> <supplier_cmpd_name>
Azimilide (Dihydrochloride)

> <ctcr_id>
15734

> <supplier_cmpd_id>
HY-18600A

> <smiles>
Cl.Cl.CN1CCN(CCCCN2C(=O)CN(\N=C\c3oc(cc3)c4ccc(Cl)cc4)C2=O)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NE-10064 Dihydrochloride",HY-18600A,"Azimilide (Dihydrochloride)","Azimilide (Dihydrochloride)"}

> <pdid>
PD008669

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 O   0  0
   -6.4900   -5.2566    0.0000 C   0  0
   -5.1897   -6.0046    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    1.3094   -6.7502    0.0000 C   0  0
   -1.2938   -3.7562    0.0000 C   0  0
   -1.2891   -5.2562    0.0000 O   0  0
   -2.1616   -3.2592    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 11  1  0
 10 21  2  0
 21  2  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
31570

> <plate>
HYCPK24646

> <well>
E12

> <supplier_cmpd_name>
(±)-BI-D

> <ctcr_id>
15904

> <supplier_cmpd_id>
HY-18601

> <smiles>
Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1C(OC(C)(C)C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18601,(±)-BI-D,(±)-BI-D}

> <pdid>
PD101231

> <targets>
{HIV,HIV Integrase}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 52  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -7.8092   -5.9837    0.0000 N   0  0
   -9.1052   -5.2270    0.0000 C   0  0
   -9.0975   -3.7270    0.0000 O   0  0
  -10.4091   -5.9702    0.0000 C   0  0
  -11.7045   -5.2139    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -9.0920    0.7411    0.0000 O   0  0
   -9.0875   -0.7589    0.0000 C   0  0
   -6.5050    5.2492    0.0000 O   0  0
   -7.8063    5.9952    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 25 15  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 20 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 42 44  1  0
 44 45  1  0
 40 46  1  0
 46 47  1  0
M  END
> <name>
CCI_2022

> <id>
31571

> <plate>
HYCPK24639

> <well>
G12

> <supplier_cmpd_name>
FIIN-2

> <ctcr_id>
12557

> <supplier_cmpd_id>
HY-18602

> <smiles>
CN1CCN(CC1)c1ccc(cc1)Nc1ncc2CN(C(=O)N(c2n1)Cc1ccc(cc1)NC(=O)C=C)c1cc(cc(c1)OC)OC

> <pd_targets>
{FGFR3,FGFR4,FGFR2,FGFR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Signaling by 
FGFR","Signaling by FGFR3 in disease","Signaling by FGFR4","Signaling by FGFR2 in disease","Signaling by FGFR1 in disease","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activat
ed FGFR4","FGFR2 mutant receptor activation","FGFR1 mutant receptor activation","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Activated point mutants of FGFR2","Signaling by activ
ated point mutants of FGFR1","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IIN,FIIN-2,FIIN2,1633044-56-0,1633044560,CHEMBL4065323,SCHEMBL17857061,BCP14779,EX-A1742,EXA1742,BDBM50232829,s7714,AKOS025287401,ZINC250363839,CCG-270298,CCG270298,CS-5343,CS5343,NCGC00484066-01,NCG
C0048406601,AC-32963,AC32963,HY-18602,HY18602,DS-015817,DS015817,A12357,T6836}

> <pdid>
PD021568

> <targets>
{FGFR,FGFR1,FGFR2,FGFR3,FGFR4}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{91825767}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 C   0  0
   -6.7433   -4.1499    0.0000 N   0  0
   -7.0504   -2.6817    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17  6  1  0
 17 18  2  0
 18  3  1  0
M  END
> <name>
CCI_2022

> <id>
31572

> <plate>
HYCPK24638

> <well>
C18

> <supplier_cmpd_name>
SU9516

> <ctcr_id>
7769

> <supplier_cmpd_id>
HY-18629

> <smiles>
COc1ccc2NC(=O)\C(=C/c3c[nH]cn3)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SU9516,377090-84-1,377090841,"377090 84 1","SU 9516",SU-9516,(Z)-3-((1H-imidazol-5-yl)methylene)-5-methoxyindolin-2-one,(Z)3((1Himidazol5yl)methylene)5methoxyindolin2one,"(Z) 3 ((1H imidazol 5 yl)met
hylene) 5 methoxyindolin 2 one",666837-93-0,666837930,66683,"EMD 572650",572650}

> <pdid>

> <targets>
{Apoptosis,Autophagy,CDK}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5289419}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0  2  0  0  0
  -10.4968   -3.7387    0.0000 C   0  0
   -9.7424   -5.0351    0.0000 C   0  0  1  0  0  0
   -9.7132   -6.5356    0.0000 C   0  0
   -8.7717   -7.6766    0.0000 C   0  0
   -9.2949   -9.0825    0.0000 C   0  0
  -10.7739   -9.3323    0.0000 C   0  0
  -11.7298   -8.1764    0.0000 C   0  0
  -11.2067   -6.7705    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 15  1  0
 17 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 12 24  1  0
 24 25  1  0
 25  9  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
M  END
> <name>
CCI_2022

> <id>
31573

> <plate>
HYCPK24642

> <well>
I17

> <supplier_cmpd_name>
GSK2879552

> <ctcr_id>
16147

> <supplier_cmpd_id>
HY-18632

> <smiles>
OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c4ccccc4)CC2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18632,GSK2879552,GSK2879552}

> <pdid>
PD016998

> <targets>
{Histone Demethylase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  7  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
31574

> <plate>
HYCPK24638

> <well>
C20

> <supplier_cmpd_name>
TCID

> <ctcr_id>
1501

> <supplier_cmpd_id>
HY-18638

> <smiles>
Clc1c(Cl)c(Cl)c2C(=O)CC(=O)c2c1Cl

> <pd_targets>
{UCHL3,UCHL1}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C12 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C12: Ubiquitin C-terminal hydrolase"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",Deubiquitination,"UCH proteinases"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{TCID,30675-13-9,30675139,"4,5,6,7-Tetrachloro-1H-indene-1,3(2H)-dione","4,5,6,7Tetrachloro1Hindene1,3(2H)dione","4,5,6,7-Tetrachloroindan-1,3-dione","4,5,6,7Tetrachloroindan1,3dione","UCH-L3 Inhibito
r","UCHL3 Inhibitor","4,5,6,7-tetrachloroindene-1,3-dione","4,5,6,7tetrachloroindene1,3dione","4,5,6,7-Tetrachloroindane-1,3-dione","4,5,6,7Tetrachloroindane1,3dione","compound 6 (PMID: 17948018)",1H-
Indene-1,1HIndene1,3(2H)-dione,3(2H)dione,T6697,S7140}

> <pdid>
PD010601

> <targets>
{DUB,Deubiquitinase}

> <classes>
{Ubiquitin,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2729042}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6175    3.9744    0.0000 N   0  0
   -0.1936    3.4998    0.0000 C   0  0
    0.1066    2.0302    0.0000 O   0  0
    0.9299    4.4949    0.0000 O   0  0
    2.3537    4.0203    0.0000 C   0  0
    2.6540    2.5507    0.0000 C   0  0
    3.4772    5.0154    0.0000 C   0  0
    3.1745    6.4846    0.0000 C   0  0
    4.2953    7.4814    0.0000 C   0  0
    5.7190    7.0091    0.0000 C   0  0
    6.0219    5.5400    0.0000 C   0  0
    4.9010    4.5432    0.0000 C   0  0
    5.2038    3.0741    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 15  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31575

> <plate>
HYCPK24639

> <well>
F20

> <supplier_cmpd_name>
Ki16198

> <ctcr_id>
3191

> <supplier_cmpd_id>
HY-18641

> <smiles>
COC(=O)CCSCc1ccc(cc1)c2onc(C)c2NC(=O)OC(C)c3ccccc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{LPA}

> <broad_moa>
{"lipoprotein antagonist"}

> <synonyms>
{Ki16198,355025-13-7,355025137,SCHEMBL709655,CHEMBL4303365,HMS3651N08,BCP07655,EX-A3648,EXA3648,2495AH,Ki-16198,s2906,AKOS030527181,CCG-269601,CCG269601,SB19555,NCGC00386223-02,NCGC0038622302,HY-18641
,HY18641,CS-0011639,CS0011639,ID-3016511,ID3016511,SW219753-1,SW2197531,S2906}

> <pdid>
PD010520

> <targets>
{LPA Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{9913405}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    6.4629   -9.7744    0.0000 C   0  0
    6.4702   -8.2744    0.0000 N   0  0
    5.1746   -7.5168    0.0000 S   0  0
    3.8717   -8.2601    0.0000 O   0  0
    5.1666   -9.0168    0.0000 O   0  0
    5.1820   -6.0160    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4998    3.7409    0.0000 N   0  0
   -7.7962    2.9864    0.0000 C   0  0
   -7.7910    1.4864    0.0000 C   0  0
   -6.4894    0.7409    0.0000 C   0  0
   -5.1930    1.4954    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 19 27  1  0
 27 28  2  0
 28 16  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 31  2  0
 11 32  2  0
 32  7  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31576

> <plate>
HYCPK24644

> <well>
N21

> <supplier_cmpd_name>
Ro 5126766

> <ctcr_id>
15729

> <supplier_cmpd_id>
HY-18652

> <smiles>
CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CH5126766,HY-18652,"Ro 5126766","Ro 5126766"}

> <pdid>
PD012427

> <targets>
{Raf,MEK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    5.4931   -6.0278    0.0000 C   0  0
    3.9938   -6.0740    0.0000 O   0  0
    3.2029   -4.7985    0.0000 C   0  0
    1.7035   -4.8426    0.0000 N   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    3.8395   -0.8809    0.0000 O   0  0
    5.3389   -0.8371    0.0000 C   0  0
    3.9144   -3.4780    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
    0.4196    3.9142    0.0000 O   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0  1  0  0  0
   -3.8530    0.8102    0.0000 C   0  0
   -4.2720   -0.6249    0.0000 C   0  0
   -5.7294   -0.9799    0.0000 C   0  0
   -6.7655    0.1048    0.0000 C   0  0
   -8.2229   -0.2502    0.0000 Cl  0  0
   -6.3443    1.5444    0.0000 C   0  0
   -4.8869    1.8994    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0160   -3.6157    0.0000 C   0  0
   -3.1202   -2.0921    0.0000 C   0  0
   -2.8444    3.9150    0.0000 C   0  0
   -4.3210    3.6414    0.0000 C   0  0
   -5.2915    4.7851    0.0000 C   0  0
   -4.7863    6.1975    0.0000 C   0  0
   -3.3105    6.4661    0.0000 N   0  0
   -2.8052    7.8784    0.0000 C   0  0
   -2.3400    5.3223    0.0000 C   0  0
   -0.8642    5.5905    0.0000 O   0  0
   -6.7673    4.5165    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 17 25  1  0
 25 13  2  0
 25 26  1  0
 26 11  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 16 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 30  1  0
 36 37  2  0
 32 38  1  0
M  END
> <name>
CCI_2022

> <id>
31577

> <plate>
HYCPK24645

> <well>
N17

> <supplier_cmpd_name>
Siremadlin

> <ctcr_id>
15842

> <supplier_cmpd_id>
HY-18658

> <smiles>
COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NVP-HDM201,HDM201,HY-18658,Siremadlin,Siremadlin}

> <pdid>
PD101144

> <targets>
{E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5973   -7.5101    0.0000 C   0  0
    2.5952   -6.0101    0.0000 O   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 15  1  0
 22 23  2  0
 23 12  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31578

> <plate>
HYCPK24642

> <well>
I19

> <supplier_cmpd_name>
GSK-5959

> <ctcr_id>
11458

> <supplier_cmpd_id>
HY-18665

> <smiles>
COc1ccccc1C(=O)Nc1c(cc2n(C)c(=O)n(C)c2c1)N1CCCCC1

> <pd_targets>
{BRD4,TAF1,BRPF1,BRD1,BRPF3,MAPT}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Bromodomain,"Methyl-lysine/arginine binding protein","PWWP domain","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family","TAF1 family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","HIV Infection","Generic Transcription Pathway","Potential therapeutics for SARS
","HIV Life Cycle","Transcriptional Regulation by TP53","Late Phase of HIV Life Cycle","Regulation of TP53 Activity","Transcription of the HIV genome","Regulation of TP53 Activity through Acetylation"
,"HIV Transcription Initiation","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynapt
ic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{BRPF1}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{901245-65-6,901245656,GSK-5959,GSK5959,"GSK 5959","compound 3 (PMID: 25408830)",CHEMBL1522313,"N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide","N(1,3dimethyl2oxo6piperidi
n1ylbenzimidazol5yl)2methoxybenzamide","CID 15990224",4uye,GTPL7811,HMS1821D17,BCP16039,EX-A2263,EXA2263,ZINC8594565,BDBM50032912,T1972}

> <pdid>
PD012425

> <targets>
{BRPF1,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{15990224}

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    7.7191    4.4639    0.0000 C   0  0
    7.4132    2.9954    0.0000 N   0  0
    5.9880    2.5249    0.0000 C   0  0
    4.8689    3.5238    0.0000 O   0  0
    5.6819    1.0557    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    5.8106   -7.4921    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    6.3138   -8.9060    0.0000 C   0  0
    7.7888   -9.1794    0.0000 C   0  0
    8.2896  -10.5933    0.0000 C   0  0
    7.3154  -11.7339    0.0000 C   0  0
    5.8406  -11.4607    0.0000 C   0  0
    5.3398  -10.0467    0.0000 C   0  0
    7.8165  -13.1487    0.0000 C   0  0
    9.2912  -13.4229    0.0000 F   0  0
    6.8420  -14.2890    0.0000 F   0  0
    8.3166  -14.5628    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
CCI_2022

> <id>
31579

> <plate>
HYCPK24642

> <well>
D10

> <supplier_cmpd_name>
OSU-T315

> <ctcr_id>
15383

> <supplier_cmpd_id>
HY-18676

> <smiles>
CNC(=O)CCc1cc(nn1c2ccc(cc2)N3CCNCC3)c4ccc(cc4)c5ccc(cc5)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18676,OSU-T315,OSU-T315}

> <pdid>
PD101125

> <targets>
{Apoptosis,Autophagy,Integrin}

> <classes>
{Apoptosis,Autophagy,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 78 81  0  0  1  0            999 V2000
   -5.9862   -5.9604    0.0000 C   0  0
   -6.7372   -4.6619    0.0000 C   0  0
   -5.9887   -3.3611    0.0000 C   0  0
   -4.4879   -3.3580    0.0000 C   0  0
   -3.7394   -2.0571    0.0000 C   0  0  2  0  0  0
   -4.4948   -0.7602    0.0000 N   0  0
   -5.9956   -0.7650    0.0000 C   0  0
   -6.7506    0.5311    0.0000 O   0  0
   -6.7410   -2.0667    0.0000 C   0  0
   -2.2386   -2.0540    0.0000 C   0  0
   -1.4863   -3.3517    0.0000 O   0  0
   -1.4900   -0.7531    0.0000 N   0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 N   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 C   0  0
    6.5000   -3.7500    0.0000 C   0  0
    7.8000   -4.5000    0.0000 C   0  0
    9.1000   -3.7500    0.0000 C   0  0  2  0  0  0
    9.1000   -2.2500    0.0000 N   0  0
   10.4000   -1.5000    0.0000 C   0  0
   11.6989   -2.2502    0.0000 O   0  0
   10.4000    0.0000    0.0000 C   0  0  2  0  0  0
   11.7013    0.7478    0.0000 C   0  0
   13.0000   -0.0045    0.0000 C   0  0
   13.1330   -1.4858    0.0000 C   0  0
   14.5992   -1.8025    0.0000 N   0  0
   15.3528   -0.5065    0.0000 C   0  0
   16.8211   -0.1995    0.0000 C   0  0
   17.2893    1.2255    0.0000 C   0  0
   16.2893    2.3436    0.0000 C   0  0
   14.8211    2.0365    0.0000 C   0  0
   14.3528    0.6115    0.0000 C   0  0
    9.1000    0.7500    0.0000 N   0  0
    9.1000    2.2500    0.0000 C   0  0
   10.3989    3.0002    0.0000 O   0  0
    7.8000    3.0000    0.0000 C   0  0  2  0  0  0
    6.3225    2.7363    0.0000 C   0  0
    6.8378    1.3268    0.0000 C   0  0
    5.8755    0.1751    0.0000 C   0  0
    6.3908   -1.2345    0.0000 N   0  0
    7.8691   -1.4940    0.0000 C   0  0
    8.3841   -2.9028    0.0000 N   0  0
    8.8320   -0.3438    0.0000 N   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0  1  0  0  0
    4.6896    3.0886    0.0000 C   0  0
    5.6559    1.9403    0.0000 C   0  0
    5.1479    0.5289    0.0000 C   0  0
    6.1160   -0.6168    0.0000 C   0  0
    7.5923   -0.3512    0.0000 C   0  0
    8.1005    1.0601    0.0000 C   0  0
    7.1323    2.2058    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0  2  0  0  0
    3.9013    2.2522    0.0000 C   0  0
    3.9053    0.7514    0.0000 C   0  0
    5.1194   -0.1076    0.0000 C   0  0
    4.6567   -1.5345    0.0000 N   0  0
    3.1567   -1.5355    0.0000 C   0  0
    2.6923   -0.1092    0.0000 N   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
   10.4013   -4.4978    0.0000 C   0  0
   11.6993   -3.7459    0.0000 O   0  0
   10.4039   -5.9977    0.0000 O   0  0
   21.0893    1.5008    0.0000 C   0  0
   21.0893    0.0008    0.0000 C   0  0
   19.7900   -0.7488    0.0000 O   0  0
   22.3886   -0.7488    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 28  1  0
 36 31  1  0
 26 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 40 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 51 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  6
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 64  1  0
 62 69  1  0
 69 70  1  0
 70 13  1  0
 70 71  2  0
 22 72  1  6
 72 73  2  0
 72 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
M  END
> <name>
CCI_2022

> <id>
31580

> <plate>
HYCPK24637

> <well>
M19

> <supplier_cmpd_name>
Bremelanotide (Acetate)

> <ctcr_id>
14749

> <supplier_cmpd_id>
HY-18678A

> <smiles>
CCCC[C@H](NC(=O)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](Cc5cnc[nH]5)NC1=O)C(=O)O.CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PT-141 Acetate",HY-18678A,"Bremelanotide (Acetate)","Bremelanotide (Acetate)"}

> <pdid>
PD059044

> <targets>
{Melanocortin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    5.6811    1.0554    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.1377    1.5840    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -3.9051   -8.2503    0.0000 O   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9042   -5.2472    0.0000 C   0  0
   -3.9021   -3.7472    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 17  1  0
 23 24  1  0
 24 25  2  0
M  END
> <name>
CCI_2022

> <id>
31581

> <plate>
HYCPK24635

> <well>
C19

> <supplier_cmpd_name>
Voxelotor

> <ctcr_id>
14289

> <supplier_cmpd_id>
HY-18681

> <smiles>
CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GBT 440",HY-18681,Voxelotor,Voxelotor}

> <pdid>
PD062721

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4856   -5.2687    0.0000 F   0  0
   -5.1778   -7.5134    0.0000 F   0  0
   -6.4795   -6.7685    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5940    6.0054    0.0000 C   0  0
    3.8947    5.2583    0.0000 F   0  0
    2.5911    7.5054    0.0000 F   0  0
    3.8915    6.7581    0.0000 F   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  2 33  1  0
M  END
> <name>
CCI_2022

> <id>
31582

> <plate>
HYCPK24633

> <well>
E19

> <supplier_cmpd_name>
Enasidenib

> <ctcr_id>
11315

> <supplier_cmpd_id>
HY-18690

> <smiles>
CC(C)(CNc1nc(nc(n1)Nc1cc(ncc1)C(F)(F)F)c1nc(ccc1)C(F)(F)F)O

> <pd_targets>
{IDH2,IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of vitamins and cofactors","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of cofactors","Citric 
acid cycle (TCA cycle)","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Enasidenib,1446502-11-9,1446502119,AG-221,AG221,"CC-90007 Free Base","CC90007 Free Base",IDHIFA,"AG-221 (Enasidenib)","AG221 (Enasidenib)","Enasidenib (AG-221)","Enasidenib (AG221)",UNII-3T1SS4E7AG,U
NII3T1SS4E7AG,"AG 221",CC-90007,CC90007,3T1SS4E7AG,"1446502-11-9 (free base)","1446502119 (free base)","Enasidenib (INN)",enasidenibum,AG-221(Enasidenib),AG221(Enasidenib),"AG-221; Ena","AG221; Ena",T
2346}

> <pdid>
PD012421

> <targets>
{IDH2,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{89683805}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6060   -2.9986    0.0000 C   0  0
    3.9075   -3.7444    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
    0.6913    4.0797    0.0000 S   0  0
    0.2276    5.5062    0.0000 O   0  0
   -0.7759    4.3916    0.0000 O   0  0
    2.1594    3.7683    0.0000 C   0  0
    2.6236    2.3419    0.0000 C   0  0
    4.0910    2.0307    0.0000 C   0  0
    5.0942    3.1459    0.0000 C   0  0
    4.6300    4.5723    0.0000 C   0  0
    3.1626    4.8835    0.0000 C   0  0
    6.5615    2.8347    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  6  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
31583

> <plate>
HYCPK24636

> <well>
A10

> <supplier_cmpd_name>
Targocil

> <ctcr_id>
12096

> <supplier_cmpd_id>
HY-18702

> <smiles>
CCN(CC)c1nc2c(nnn2c2cc(c(cc12)OC)OC)S(=O)(=O)c1ccc(cc1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Targocil,1200443-21-5,1200443215,CHEMBL1086854,SCHEMBL10123319,DTXSID80659297,BCP29133,QC-993,QC993,CS-8115,CS8115,BS-14539,BS14539,HY-18702,HY18702,DB-105259,DB105259,A16955,T4208}

> <pdid>
PD078430

> <targets>
{Antibacterial,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{44547009}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 N   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
   -6.5150   -8.2331    0.0000 C   0  0
   -6.5228   -9.7330    0.0000 O   0  0
   -7.8111   -7.4763    0.0000 C   0  0
   -9.1142   -8.2191    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
M  END
> <name>
CCI_2022

> <id>
31584

> <plate>
HYCPK24639

> <well>
F18

> <supplier_cmpd_name>
K-Ras(G12C) inhibitor 12

> <ctcr_id>
14998

> <supplier_cmpd_id>
HY-18707

> <smiles>
Oc1cc(Cl)c(I)cc1NCC(=O)N2CCN(CC2)C(=O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18707,"K-Ras(G12C) inhibitor 12","K-Ras(G12C) inhibitor 12"}

> <pdid>
PD012418

> <targets>
{Apoptosis,Ras}

> <classes>
{Apoptosis,GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0869    6.1125    0.0000 C   0  0
   -0.5527    7.5384    0.0000 N   0  0
   -2.0527    7.5360    0.0000 N   0  0
   -2.5140    6.1087    0.0000 C   0  0
    0.3270    8.7533    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    7.7929   -1.5244    0.0000 O   0  0
    7.7856   -3.0244    0.0000 C   0  0
    5.2140    2.9883    0.0000 O   0  0
    6.5167    3.7321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31585

> <plate>
HYCPK24639

> <well>
O12

> <supplier_cmpd_name>
Erdafitinib

> <ctcr_id>
12544

> <supplier_cmpd_id>
HY-18708

> <smiles>
CC(C)NCCN(c1cc2nc(cnc2cc1)c1cn(nc1)C)c1cc(cc(c1)OC)OC

> <pd_targets>
{FGFR3,FGFR1,KDR,FGFR4,FGFR2,RET,CSF1R,PDGFRA,PDGFRB,KIT}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular
 endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polyme
rase II Transcription","Intracellular signaling by second messengers","Signaling by FGFR in disease","Signaling by VEGF","Signaling by FGFR","Generic Transcription Pathway","Signaling by PDGFR in dise
ase","PIP3 activates AKT signaling","Signaling by KIT in disease","Signaling by FGFR3 in disease","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","Signaling by FGFR4","Signaling by FGFR2 in dis
ease","Transcriptional Regulation by VENTX","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT network","Drug resistance of KIT mutants","Signaling by FGFR3 point mutants in cance
r","FGFR1 mutant receptor activation","VEGFR2 mediated cell proliferation","Downstream signaling of activated FGFR4","FGFR2 mutant receptor activation","Imatinib-resistant PDGFR mutants",PI5P,"PP2A an
d IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","Activated point
 mutants of FGFR2","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{Erdafitinib,1346242-81-6,1346242816,JNJ-42756493,JNJ42756493,Balversa,UNII-890E37NHMV,UNII890E37NHMV,890E37NHMV,"Erdafitinib (USAN:INN)","Balversa (TN)","Erdafitinib (USAN/INN)",GTPL9039,SCHEMBL25837
60,CHEMBL3545376,"Erdafitinib; JNJ-42756493","Erdafitinib; JNJ42756493","JNJ-42756493 (Erdafitini","JNJ42756493 (Erdafitini",T3726}

> <pdid>
PD049144

> <targets>
{FGFR,FGFR1,FGFR2,FGFR3,FGFR4,Apoptosis}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{67462786}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   12.8893   -0.0017    0.0000 Cl  0  0
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8982   -0.7550    0.0000 C   0  0
    5.1971   -1.5054    0.0000 C   0  0
    6.4964   -0.7559    0.0000 C   0  0
    6.4970    0.7441    0.0000 C   0  0
    7.7955    1.4967    0.0000 O   0  0
    7.7939    2.9975    0.0000 C   0  0
    9.0924    3.7501    0.0000 C   0  0
    9.0908    5.2510    0.0000 N   0  0
   10.3886    6.0031    0.0000 C   0  0
    5.1982    1.4946    0.0000 C   0  0
    3.8989    0.7451    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 23 13  1  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31586

> <plate>
HYCPK24634

> <well>
L7

> <supplier_cmpd_name>
Endoxifen (hydrochloride)

> <ctcr_id>
15987

> <supplier_cmpd_id>
HY-18719B

> <smiles>
Cl.CCC(=C(c1ccc(O)cc1)c2ccc(OCCNC)cc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18719B,"Endoxifen (hydrochloride)","Endoxifen (hydrochloride)"}

> <pdid>
PD016536

> <targets>
{Aromatase,Drug Metabolite,Estrogen Receptor/ERR,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 15  0  0  1  0            999 V2000
   16.7999    0.3750    0.0000 Cl  0  0
   10.3999   -1.5000    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0  1  0  0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 O   0  0
   14.2992    0.7496    0.0000 C   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
M  CHG  2  11   1  13  -1
M  END
> <name>
CCI_2022

> <id>
31587

> <plate>
HYCPK24637

> <well>
N10

> <supplier_cmpd_name>
L-NAME (hydrochloride)

> <ctcr_id>
13388

> <supplier_cmpd_id>
HY-18729A

> <smiles>
Cl.N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)OC

> <pd_targets>
{CHRM1,NOS2,ALDH1A1,NOS3,NOS1,LEF}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor",Enzyme,Oxidoreductase,Protease,"Metallo protease","Me
tallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)",Enzymes,"L-Arginine turnover","Nitric oxide synthases"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors",Disease,Metabolism,Hemosta
sis,"Infectious disease","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Platelet homeostasis","Infection with Mycobacterium tuberculosis","Phase I - Functionalization of compounds",
"Signaling by VEGF","Nitric oxide stimulates guanylate cyclase","Response of Mtb to phagocytosis","Ethanol oxidation","VEGFA-VEGFR2 Pathway","Suppression of phagosomal maturation","VEGFR2 mediated vas
cular permeability","Inhibition of nitric oxide production","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NAME HYDROCHLORID",51298-62-5,51298625,H-Arg(NO2)-OMe.HCl,HArg(NO2)OMe.HCl,"L-NAME hydrochloride","LNAME hydrochloride","NG-Nitro-L-arginine methyl ester hydrochloride","NGNitroLarginine methyl este
r hydrochloride","L-NAME (hydrochloride)","LNAME (hydrochloride)","(S)-Methyl 2-amino-5-(3-nitroguanidino)pentanoate hydrochloride","(S)Methyl 2amino5(3nitroguanidino)pentanoate hydrochloride","Methyl
 N5-(imino","Methyl N5(imino",T6570}

> <pdid>
PD008703

> <targets>
{eNOS,iNOS,nNOS,NO Synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{135193}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.6547   -7.2645    0.0000 O   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5505   -8.7881    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
CCI_2022

> <id>
31588

> <plate>
HYCPK24643

> <well>
K15

> <supplier_cmpd_name>
Lipoic acid

> <ctcr_id>
3065

> <supplier_cmpd_id>
HY-18733

> <smiles>
OC(=O)CCCCC1CCSS1

> <pd_targets>
{GLMU,TDP1,AMPC,POLB,KMT2A,MEN1,RECQL,SAE1,UBA2,TSHR,RORC,L3MBTL1,LMNA,APEX1,THRB,BLM,HSD17B10,ALDH1A1,NR1I2,NFO,ACHE,PMP22,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Other nuclear protein",Hydrolase,Reader,Aminoacyltransferase,"Family A G protein-coupled receptor","Nuclear receptor",Oxidore
ductase,Bromodomain,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine binding protein","Glycohormone receptor","Nuclear hormone receptor subfamily 1 gro
up F","MBT domain","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group A member 2","Unclassified protein"
,"Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 2","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","1A. Thyroid hormone receptors",Enzymes,"Acetylcholine turnove
r","1I. Vitamin D receptor-like receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"DNA Repair",Disease,"Gene expression (Transcription)","Cell Cycle","Metabolism of proteins",Metabolism,"DNA Double-Strand Break Repair","Base Excision Repair","Infectious disease","RNA Polymerase II
 Transcription",Mitotic,"Post-translational protein modification","Metabolism of amino acids and derivatives","Biological oxidations","Nonhomologous End-Joining (NHEJ)","Resolution of Abasic Sites (AP
 sites)","Leishmania infection","Generic Transcription Pathway","M Phase",SUMOylation,"Homology Directed Repair","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Reso
lution of AP sites via the multiple-nucleotide patch replacement pathway","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Mitotic 
Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","PCNA-Dependent Long Patch Base Ex
cision Repair","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Regulation of TP53 Activity","Mitotic Anaphase","SUMOylation o
f intracellular receptors","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Activity through Methylation","Nuclear Envelope (N
E) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Developmental Biology",
"Metabolism of lipids","Nervous system development","Phospholipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Glycerophospholipid biosynthesis","Synthesis of PC","Sig
nal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{ACHE,PTGS2}

> <broad_moa>
{"reducing agent"}

> <synonyms>
{"dl-Thioctic acid","dlThioctic acid","thioctic acid","alpha-Lipoic acid","alphaLipoic acid",1077-28-7,1077287,"lipoic acid","DL-alpha-Lipoic acid","DLalphaLipoic acid","5-(1,2-Dithiolan-3-yl)pentanoi
c acid","5(1,2Dithiolan3yl)pentanoic acid","1,2-dithiolane-3-pentanoic acid","1,2dithiolane3pentanoic acid","alpha Lipoic Acid",Thioctacid,Biletan,"6,8-Thioctic acid","6,8Thioctic acid",6-Th,6Th,T0200
,1503941,"Thioctic acid","THIOCTIC ACID"}

> <pdid>
PD000794

> <targets>
{Endogenous Metabolite,Mitochondrial Metabolism,Reactive Oxygen Species}

> <classes>
{hepatoprotectant,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{864}

$$$$
CCI_2022
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
   18.0419  -13.5686    0.0000 C   0  0
   16.6084  -13.1270    0.0000 C   0  0
   16.2729  -11.6641    0.0000 C   0  0
   14.8386  -11.2223    0.0000 C   0  0
   14.5032   -9.7594    0.0000 C   0  0
   13.0689   -9.3176    0.0000 C   0  0
   12.7335   -7.8547    0.0000 C   0  0
   11.2991   -7.4128    0.0000 C   0  0
   10.9637   -5.9500    0.0000 C   0  0
    9.5294   -5.5081    0.0000 C   0  0
    9.1940   -4.0453    0.0000 C   0  0
    7.7597   -3.6034    0.0000 C   0  0
    7.4242   -2.1406    0.0000 C   0  0
    5.9899   -1.6987    0.0000 C   0  0
    4.8911   -2.7197    0.0000 O   0  0
    5.6545   -0.2359    0.0000 O   0  0
    4.2202    0.2060    0.0000 C   0  0  2  0  0  0
    3.1231   -0.8169    0.0000 C   0  0  1  0  0  0
    3.4638   -2.2777    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    2.1325   -1.8164    0.0000 O   0  0
    1.3514    1.0778    0.0000 C   0  0  1  0  0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -3.9238    1.4623    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
   -2.2273   -1.8174    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
    1.1994   -2.9857    0.0000 C   0  0
   -0.0176   -3.8625    0.0000 C   0  0
   -0.0236   -5.3625    0.0000 C   0  0
   -1.2276   -2.9759    0.0000 C   0  0
   -2.6575   -3.4290    0.0000 O   0  0
    2.4484    2.1062    0.0000 C   0  0  2  0  0  0
    3.6420    3.0963    0.0000 C   0  0
    2.2368    3.6211    0.0000 C   0  0
    4.7975    4.0528    0.0000 C   0  0
    3.8829    1.6676    0.0000 C   0  0  2  0  0  0
    2.4542    2.1590    0.0000 O   0  0
    1.6878    3.4494    0.0000 C   0  0
    0.1879    3.4319    0.0000 O   0  0
    2.4221    4.7574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  1
 23 24  2  3
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 20  1  0
 30 31  1  6
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 28  1  0
 34 35  2  0
 22 36  1  0
 36 37  1  6
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 17  1  0
 40 36  1  0
 40 41  1  1
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
31589

> <plate>
HYCPK24642

> <well>
B22

> <supplier_cmpd_name>
Phorbol 12-myristate 13-acetate

> <ctcr_id>
15370

> <supplier_cmpd_id>
HY-18739

> <smiles>
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phorbol myristate acetate",PMA,HY-18739,"Phorbol 12-myristate 13-acetate","Phorbol 12-myristate 13-acetate"}

> <pdid>
PD014877

> <targets>
{NF-ºB,PKC,SphK}

> <classes>
{Epigenetics,Immunology/Inflammation,NF-ºB,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    5.9983  -16.0976    0.0000 F   0  0
    4.5303  -15.7897    0.0000 C   0  0
    3.5299  -16.9074    0.0000 F   0  0
    4.9978  -17.2150    0.0000 F   0  0
    4.0618  -14.3639    0.0000 C   0  0
    5.0618  -13.2458    0.0000 C   0  0
    4.5935  -11.8208    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    2.6539  -10.0888    0.0000 C   0  0
    1.1844   -9.7837    0.0000 N   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 N   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    2.1253  -12.6318    0.0000 C   0  0
    2.5935  -14.0568    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 16  1  0
 25 19  1  0
 14 26  1  0
 26 27  2  0
 27 11  1  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
M  END
> <name>
CCI_2022

> <id>
31590

> <plate>
HYCPK24639

> <well>
C4

> <supplier_cmpd_name>
FLT3-IN-2

> <ctcr_id>
12394

> <supplier_cmpd_id>
HY-18744

> <smiles>
FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LT3IN,FLT3-IN-2,FLT3IN2,923562-23-6,923562236,STK321130,SCHEMBL1267746,EX-A604,EXA604,BCP15254,MFCD29472260,STK321130FLT3-IN-2),STK321130FLT3IN2),ZINC115706242,CS-5114,CS5114,BS-18247,BS18247,HY-1874
4,HY18744,"L-01,324","L01,324","STK-321130;STK 321130; FLT3-IN-2","STK321130;STK 321130; FLT3IN2",T1938}

> <pdid>
PD055882

> <targets>
{FLT3}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{59593294}

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    1.1523   -5.2324    0.0000 C   0  0
   -0.3159   -5.5398    0.0000 C   0  0
   -1.0619   -4.2384    0.0000 C   0  0
   -2.5532   -4.0770    0.0000 O   0  0
   -0.0548   -3.1268    0.0000 N   0  0
    1.2947   -3.7520    0.0000 C   0  0  2  0  0  0
    2.5952   -3.0030    0.0000 C   0  0
    2.5963   -1.5030    0.0000 O   0  0
    3.8947   -3.7539    0.0000 N   0  0
    3.8936   -5.2546    0.0000 C   0  0
    5.1911   -6.0073    0.0000 C   0  0
    5.1880   -7.5073    0.0000 C   0  0
    3.8874   -8.2546    0.0000 C   0  0
    2.5899   -7.5020    0.0000 N   0  0
    2.5930   -6.0020    0.0000 C   0  0
    6.4855   -8.2600    0.0000 F   0  0
    5.1952   -3.0048    0.0000 C   0  0  1  0  0  0
    5.1963   -1.5041    0.0000 C   0  0
    3.8968   -0.7548    0.0000 C   0  0
    3.8958    0.7452    0.0000 C   0  0
    5.1943    1.4961    0.0000 C   0  0
    6.4939    0.7469    0.0000 C   0  0
    6.4948   -0.7531    0.0000 C   0  0
    7.7944   -1.5022    0.0000 Cl  0  0
    6.4947   -3.7557    0.0000 C   0  0
    6.4936   -5.2557    0.0000 O   0  0
    7.7952   -3.0067    0.0000 N   0  0
    9.0946   -3.7576    0.0000 C   0  0
   10.4998   -3.3470    0.0000 C   0  0
   10.8844   -4.7969    0.0000 C   0  0
    9.4346   -5.1815    0.0000 C   0  0
   12.1828   -4.0456    0.0000 F   0  0
   10.8759   -6.2968    0.0000 F   0  0
   -0.3535   -1.6561    0.0000 C   0  0
    0.6848   -0.5808    0.0000 N   0  0
    0.2704    0.8608    0.0000 C   0  0
   -1.1853    1.2227    0.0000 C   0  0
   -2.2266    0.1430    0.0000 C   0  0
   -1.8122   -1.2986    0.0000 C   0  0
   -3.6831    0.5052    0.0000 C   0  0
   -5.1387    0.8671    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 17  9  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 30 32  1  0
 30 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 38 40  1  0
 40 41  3  0
M  END
> <name>
CCI_2022

> <id>
31591

> <plate>
HYCPK24633

> <well>
C9

> <supplier_cmpd_name>
Ivosidenib

> <ctcr_id>
11238

> <supplier_cmpd_id>
HY-18767

> <smiles>
C1CC(=O)N([C@@H]1C(=O)N(c1cc(cnc1)F)[C@@H](c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1nccc(c1)C#N

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Ivosidenib,1448347-49-6,1448347496,AG120,AG-120,Tibsovo,UNII-Q2PCN8MAM6,UNIIQ2PCN8MAM6,Q2PCN8MAM6,"1448347-49-6 (Ivosidenib)","1448347496 (Ivosidenib)",RG120,ivosidenibum,1448346-63-1,1448346631,"Ivo
sidenib (INN)","Tibsovo (TN)","Ivosidenib (USAN)","Ivosidenib (WHO-DD)","Ivosidenib (WHODD)","Ivosidenib (USAN/INN)",T3617}

> <pdid>
PD046740

> <targets>
{IDH1,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71657455}

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5977   -1.5021    0.0000 N   0  0
   -2.5952   -3.0030    0.0000 C   0  0  1  0  0  0
   -1.2947   -3.7520    0.0000 C   0  0
    0.0033   -3.0003    0.0000 O   0  0
   -1.2922   -5.2529    0.0000 N   0  0
    0.0083   -6.0019    0.0000 C   0  0
    0.3563   -7.4239    0.0000 C   0  0
    1.8039   -7.0311    0.0000 C   0  0
    1.8035   -8.5311    0.0000 F   0  0
    3.0982   -6.2729    0.0000 F   0  0
    1.4112   -5.5835    0.0000 C   0  0
   -3.8939   -3.7551    0.0000 C   0  0
   -5.1930   -3.0052    0.0000 C   0  0
   -6.4921   -3.7552    0.0000 C   0  0
   -6.4921   -5.2552    0.0000 C   0  0
   -5.1930   -6.0052    0.0000 C   0  0
   -3.8940   -5.2552    0.0000 C   0  0
   -2.5950   -6.0052    0.0000 Cl  0  0
   -3.8982   -0.7531    0.0000 C   0  0
   -5.1963   -1.5048    0.0000 O   0  0
   -3.9008    0.7477    0.0000 C   0  0  2  0  0  0
   -2.6869    1.6071    0.0000 C   0  0
   -3.1499    3.0339    0.0000 C   0  0
   -4.6499    3.0344    0.0000 C   0  0
   -5.5311    4.2483    0.0000 O   0  0
   -5.1139    1.6080    0.0000 N   0  0
   -6.5386    1.1363    0.0000 C   0  0
   -6.9557   -0.2991    0.0000 C   0  0
   -8.4126   -0.6560    0.0000 C   0  0
   -9.4501    0.4273    0.0000 C   0  0
   -9.0307    1.8675    0.0000 C   0  0
   -7.5738    2.2244    0.0000 N   0  0
   -8.8322   -2.0969    0.0000 C   0  0
   -9.2516   -3.5371    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 13  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 28 26  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 28  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 36 40  1  0
 40 41  3  0
M  END
> <name>
CCI_2022

> <id>
31592

> <plate>
HYCPK24633

> <well>
O5

> <supplier_cmpd_name>
(R,S)-Ivosidenib

> <ctcr_id>
15975

> <supplier_cmpd_id>
HY-18767A

> <smiles>
Fc1cncc(c1)N([C@@H](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(R,S)-AG-120",HY-18767A,"(R,S)-Ivosidenib","(R,S)-Ivosidenib"}

> <pdid>
PD046740

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6040   -4.4975    0.0000 N   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3071    9.7503    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
M  END
> <name>
CCI_2022

> <id>
31593

> <plate>
HYCPK24646

> <well>
A11

> <supplier_cmpd_name>
Oct3/4-inducer-1

> <ctcr_id>
13691

> <supplier_cmpd_id>
HY-18773

> <smiles>
c1cc(ccc1CC#N)OCc1ccc(cc1)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1016535833,Oct3/4-inducer-1,Oct3/4inducer1,2-(4-((4-Fluorobenzyl)oxy)phenyl)acetonitrile,2(4((4Fluorobenzyl)oxy)phenyl)acetonitrile,MDK35833,2-(4-((4-fluorophenyl)methoxy)phenyl)acetonitrile,2(4((4fl
uorophenyl)methoxy)phenyl)acetonitrile,4-((4-Fluorophenyl)methoxy)-benzeneacetonitrile,4((4Fluorophenyl)methoxy)benzeneacetonitrile,CHEMBL3581765,SCHEMBL15543488,MDK35833Oct3/4-inducer-1,MDK35833Oct3/
4inducer1,BCP24154,MFCD09,T3221,2-(4-(4-methoxybenzyloxy)phenyl)acetonitrile}

> <pdid>
PD065409

> <targets>
{Others,Oct3/4}

> <classes>
{Others,Stem Cell/Wnt}

> <pubchem_cids>
{24690924}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7904    6.0072    0.0000 O   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
 27 13  1  0
M  END
> <name>
CCI_2022

> <id>
31594

> <plate>
HYCPK24639

> <well>
N9

> <supplier_cmpd_name>
N6-(4-Hydroxybenzyl)adenosine

> <ctcr_id>
15084

> <supplier_cmpd_id>
HY-18775

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Para-topolin riboside",HY-18775,N6-(4-Hydroxybenzyl)adenosine,N6-(4-Hydroxybenzyl)adenosine}

> <pdid>
PD012281

> <targets>
{P2Y Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.2002    6.0029    0.0000 S   0  0
   -5.2012    7.5037    0.0000 S   0  0
   -6.5009    8.2541    0.0000 C   0  0
   -6.5019    9.7549    0.0000 C   0  0
   -7.8017   10.5053    0.0000 N   0  0
   -7.8026   12.0061    0.0000 S   0  0
   -6.5038   12.7566    0.0000 O   0  0
   -6.5032   11.2568    0.0000 O   0  0
   -9.1024   12.7566    0.0000 C   0  0
  -10.4014   12.0065    0.0000 C   0  0
  -11.7004   12.7565    0.0000 C   0  0
  -11.7005   14.2565    0.0000 C   0  0
  -10.4014   15.0065    0.0000 C   0  0
   -9.1024   14.2566    0.0000 C   0  0
  -10.4014   16.5065    0.0000 Cl  0  0
  -10.4014   10.5065    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 23 29  1  0
  3 30  1  0
M  END
> <name>
CCI_2022

> <id>
31595

> <plate>
HYCPK24633

> <well>
L20

> <supplier_cmpd_name>
KC7F2

> <ctcr_id>
11757

> <supplier_cmpd_id>
HY-18777

> <smiles>
c1cc(c(cc1Cl)S(=O)(=O)NCCSSCCNS(=O)(=O)c1c(ccc(c1)Cl)Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KC7f2,927822-86-4,927822864,UNII-94C2DMM81L,UNII94C2DMM81L,"N,N'-(disulfanediylbis(ethane-2,1-diyl))bis(2,5-dichlorobenzenesulfonamide)","N,N'(disulfanediylbis(ethane2,1diyl))bis(2,5dichlorobenzenesu
lfonamide)",94C2DMM81L,"N,N'-(Dithiodi-2,1-ethanediyl)bis(2,5-dichloro-benzenesulfonamide","N,N'(Dithiodi2,1ethanediyl)bis(2,5dichlorobenzenesulfonamide",SCHEMBL14063613,AOB3033,BCP16036,EX-A1116,EXA1
116,MFCD22683809,N,T3169,KC7F2}

> <pdid>
PD012280

> <targets>
{HIF-1¦Á,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16047442}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
   -1.3123    8.2482    0.0000 C   0  0
   -1.3199    9.7482    0.0000 C   0  0
   -2.6228   10.4916    0.0000 C   0  0
   -3.9180    9.7351    0.0000 C   0  0
   -3.9104    8.2351    0.0000 O   0  0
   -2.6076    7.4917    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
31596

> <plate>
HYCPK24640

> <well>
H16

> <supplier_cmpd_name>
PF-4840154

> <ctcr_id>
12654

> <supplier_cmpd_id>
HY-18779

> <smiles>
CC(C)CNc2nc(ncc2C(=O)NCc1ccccc1)N3CCN(CC3)CC4CCCOC4

> <pd_targets>
{TRPA1,KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Transport of small molecules","Muscle contraction","Ion channel transport","Cardiac conduction","Stimuli-sensing channels","Phase 3 - rapid repolarisation","TRP channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F484015,PF-4840154,PF4840154,1332708-14-1,1332708141,CHEMBL1818218,"PF 4840154",GTPL6309,SCHEMBL17185544,BCP16672,EX-A2412,EXA2412,BDBM50350947,CS-5066,CS5066,HY-18779,HY18779,Q7119050,T4385}

> <pdid>
PD049739

> <targets>
{rTRPA1,hTRPA1,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{53380803}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -2.2982  -11.7132    0.0000 O   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -3.2299   -8.8602    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0059   -1.5004    0.0000 C   0  0
    1.2903   -0.7456    0.0000 N   0  0
    2.4080   -1.7447    0.0000 C   0  0
    3.8992   -1.5823    0.0000 C   0  0
    4.7854   -2.7925    0.0000 C   0  0
    4.1805   -4.1651    0.0000 C   0  0
    2.6893   -4.3275    0.0000 C   0  0
    1.8030   -3.1173    0.0000 C   0  0
   -1.3792   -0.8952    0.0000 C   0  0
   -1.5574    0.5823    0.0000 C   0  0
   -0.4658    1.6111    0.0000 O   0  0
   -3.0334    0.8495    0.0000 N   0  0
   -3.7430   -0.4711    0.0000 C   0  0
   -5.2001   -0.8273    0.0000 C   0  0
   -5.6202   -2.2673    0.0000 C   0  0
   -4.5831   -3.3511    0.0000 C   0  0
   -3.1261   -2.9949    0.0000 C   0  0
   -2.7060   -1.5549    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 12  1  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
31597

> <plate>
HYCPK24638

> <well>
J14

> <supplier_cmpd_name>
Indirubin Derivative E804

> <ctcr_id>
7757

> <supplier_cmpd_id>
HY-18785

> <smiles>
OCC(O)CCO\N=C1\C(Nc2ccccc12)=C3\C(=O)Nc4ccccc34

> <pd_targets>
{CCNE1,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NIIBYW31FWC1,UNII-BYW31FWC1X,UNIIBYW31FWC1X,BYW31FWC1X,"Indirubin Derivative E804","Indirubin E804",E-804,E804,HY-18785,HY18785,CS-0014463,CS0014463,"EMD 402081",402081}

> <pdid>
PD005483

> <targets>
{IGF-1R}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{135565344}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4987    3.7473    0.0000 N   0  0
   -6.4990    5.2481    0.0000 C   0  0
   -5.1998    5.9979    0.0000 O   0  0
   -7.7984    5.9992    0.0000 C   0  0
   -7.9386    7.4798    0.0000 O   0  0
   -9.4063    7.7893    0.0000 C   0  0
  -10.1542    6.4891    0.0000 C   0  0
   -9.1488    5.3760    0.0000 C   0  0
  -10.0179    9.1571    0.0000 C   0  0
  -10.6301   10.5264    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4954    0.7438    0.0000 N   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 C   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 17 20  1  0
 20 21  3  0
 11 22  1  0
 22 23  2  0
 23  8  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31598

> <plate>
HYCPK24639

> <well>
A19

> <supplier_cmpd_name>
c-Fms-IN-1

> <ctcr_id>
14946

> <supplier_cmpd_id>
HY-18791

> <smiles>
CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18791,c-Fms-IN-1,c-Fms-IN-1}

> <pdid>
PD117555

> <targets>
{c-Fms}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.5271   -5.6548    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    4.6332   -7.5468    0.0000 N   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.2484   -8.7506    0.0000 C   0  0
    2.8529  -10.1235    0.0000 C   0  0
    0.7572   -8.5882    0.0000 C   0  0
    1.3619   -9.9607    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 11  1  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
31599

> <plate>
HYCPK24644

> <well>
J5

> <supplier_cmpd_name>
MAPK13-IN-1

> <ctcr_id>
15695

> <supplier_cmpd_id>
HY-18850

> <smiles>
Cn1nc(cc1NC(=O)Nc2ccc(Oc3ccncc3)cc2)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18850,MAPK13-IN-1,MAPK13-IN-1}

> <pdid>
PD054559

> <targets>
{Autophagy,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    8.9972   -0.3280    0.0000 Cl  0  0
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 Cl  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3662    1.8842    0.0000 C   0  0
    0.1292    2.0455    0.0000 C   0  0
    0.3810    3.5654    0.0000 C   0  0
    1.5739    4.5948    0.0000 C   0  0
    2.8381    3.8091    0.0000 C   0  0
    2.5772    2.3465    0.0000 C   0  0
    1.3963    1.2779    0.0000 C   0  0
    1.1662    2.2456    0.0000 C   0  0
    0.2143    4.3552    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 10  1  0
 21 14  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 22  1  0
 26 31  1  0
 31 22  1  0
M  END
> <name>
CCI_2022

> <id>
31600

> <plate>
HYCPK24635

> <well>
F8

> <supplier_cmpd_name>
NSC305787 (hydrochloride)

> <ctcr_id>
14327

> <supplier_cmpd_id>
HY-18931A

> <smiles>
Cl.OC(C1CCCCN1)c2cc(nc3c(Cl)cc(Cl)cc23)C45CC6CC(CC(C6)C4)C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18931A,"NSC305787 (hydrochloride)","NSC305787 (hydrochloride)"}

> <pdid>
PD101097

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    7.0600   -6.1102    0.0000 C   0  0
    6.5938   -4.6845    0.0000 C   0  0
    7.5957   -3.5682    0.0000 C   0  0
    5.1253   -4.3743    0.0000 N   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    3.3338    2.5831    0.0000 C   0  0
    5.4332    4.1123    0.0000 C   0  0
    4.5498    5.3245    0.0000 O   0  0
    6.9248    4.2717    0.0000 C   0  0
   10.0962   -0.3929    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  2  3
 18  7  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <name>
CCI_2022

> <id>
31601

> <plate>
HYCPK24643

> <well>
A5

> <supplier_cmpd_name>
CBL0137 hydrochloride

> <ctcr_id>
11986

> <supplier_cmpd_id>
HY-18935A

> <smiles>
CC(C)NCCN1C2=C(C=C(C=C2)C(=O)C)C3=C1C=CC(=C3)C(=O)C.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"histone chaperone inhibitor"}

> <synonyms>
{CBL0137(CBL-0137),CBL0137(CBL0137),"CBL0137 hydrochloride",1197397-89-9,1197397899,"cblc137 hydrochloride",UNII-FOY14S7DFX,UNIIFOY14S7DFX,FOY14S7DFX,HMS3749A19,BCP29139,HY-18935A,HY18935A,s8483,CCG-2
68335,CCG268335,BS-14612,BS14612,AK00783042,CS-0033711,CS0033711,Q27278110,T4361}

> <pdid>
PD017006

> <targets>
{FACT,p53,NF-¦ÊB,MDM-2/p53,NF-ºB}

> <classes>
{Apoptosis,NF-¦ªb,NF-ºB}

> <pubchem_cids>
{44519123}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    7.3571   -3.3578    0.0000 C   0  0
    6.8943   -4.7846    0.0000 O   0  0
    8.8251   -3.0455    0.0000 C   0  0
    9.8313   -4.1579    0.0000 C   0  0
   11.2979   -3.8428    0.0000 C   0  0
   11.7582   -2.4152    0.0000 N   0  0
   10.7520   -1.3027    0.0000 C   0  0
    9.2855   -1.6178    0.0000 C   0  0
    6.3519   -2.2433    0.0000 N   0  0
    4.8840   -2.5557    0.0000 C   0  0
    3.8788   -1.4412    0.0000 C   0  0
    5.3458   -1.1283    0.0000 C   0  0
    4.3416   -0.0143    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
   -3.4388   -7.6426    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 19 30  1  0
M  END
> <name>
CCI_2022

> <id>
31602

> <plate>
HYCPK24640

> <well>
J9

> <supplier_cmpd_name>
WEHI-345

> <ctcr_id>
11972

> <supplier_cmpd_id>
HY-18937

> <smiles>
C(=O)(c1ccncc1)NCC(C)(C)n1c2ncnc(c2c(n1)c1ccc(cc1)C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EHI34,WEHI-345,WEHI345,1354825-58-3,1354825583,SCHEMBL10098386,BCP23889,EX-A2484,EXA2484,ZINC146915487,CS-5045,CS5045,SB19014,HY-18937,HY18937,T3997}

> <pdid>
PD064094

> <targets>
{RIPK2,RIP kinase}

> <classes>
{Apoptosis}

> <pubchem_cids>
{56602554}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 N   0  0
   -7.7912    3.0067    0.0000 C   0  0
   -7.9268    1.5256    0.0000 N   0  0
   -9.3935    1.2115    0.0000 N   0  0
  -10.1455    2.5093    0.0000 C   0  0
   -9.1436    3.6256    0.0000 N   0  0
   -9.4492    5.0923    0.0000 C   0  0
  -10.8736    5.5625    0.0000 C   0  0
   -8.3301    6.0911    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 C   0  0
    6.4458    1.8433    0.0000 C   0  0
    7.6398    1.0791    0.0000 C   0  0
    7.6603    2.5789    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 31  1  0
M  END
> <name>
CCI_2022

> <id>
31603

> <plate>
HYCPK24644

> <well>
J13

> <supplier_cmpd_name>
Selonsertib

> <ctcr_id>
11784

> <supplier_cmpd_id>
HY-18938

> <smiles>
Cc1c(cc(c(c1)F)C(=O)Nc1cccc(n1)c1nncn1C(C)C)n1cc(nc1)C1CC1

> <pd_targets>
{MAP3K5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE11 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE11 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular Senescence","Oxidative Stress Induced Senescence"}

> <broad_targets>
{}

> <broad_moa>
{"MAP kinase activator"}

> <synonyms>
{Selonsertib,1448428-04-3,1448428043,GS-4997,GS4997,UNII-NS3988A2TC,UNIINS3988A2TC,"Selonsertib free base",Selonsertib(GS-4997),Selonsertib(GS4997),"GS 4997",NS3988A2TC,"1448428-04-3 (free base)","144
8428043 (free base)","Selonsertib (INN)","Selonsertib (GS-4997)","Selonsertib (GS4997)",NJV,SelonsertibGS-4997,SelonsertibGS4997,"GS-4997; Selonsertib","GS4997; Selonsertib",Selonserti,T3350}

> <pdid>
PD050525

> <targets>
{ASK1,Apoptosis,MAP3K}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
{71245288}

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    5.1978   -4.5012    0.0000 O   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1880    3.7544    0.0000 C   0  0
   -2.6518    5.1810    0.0000 C   0  0
   -1.6483    6.2959    0.0000 C   0  0
   -0.1810    5.9844    0.0000 C   0  0
    0.2828    4.5579    0.0000 C   0  0
   -0.7207    3.4429    0.0000 C   0  0
   -4.6589    2.9478    0.0000 N   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6864    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9670   11.1974    0.0000 C   0  0
   -4.0400    9.4552    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4985   -2.2516    0.0000 N   0  0
    7.7983   -3.0020    0.0000 C   0  0
    9.0978   -2.2529    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  8  1  0
 31 32  2  0
 32  5  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
31604

> <plate>
HYCPK24644

> <well>
J15

> <supplier_cmpd_name>
BI-847325

> <ctcr_id>
11631

> <supplier_cmpd_id>
HY-18955

> <smiles>
C(=O)(C#Cc1ccc2/C(=C(\c3ccccc3)/Nc3ccc(cc3)CN(C)C)/C(=O)Nc2c1)NCC

> <pd_targets>
{AURKB-B,MAP2K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","STE protein kinase group","Other protein kinase AUR family","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{AURKA,AURKB,AURKC,MAP2K1,MAP2K2}

> <broad_moa>
{"Aurora kinase inhibitor","MEK inhibitor"}

> <synonyms>
{I84732,1207293-36-4,1207293364,BI-847325,BI847325,hylpropiolamide,"BI 847325",5U5,SCHEMBL4081822,CHEMBL3699142,CHEMBL4303500,SCHEMBL10326049,BDBM142744,BCP15994,EX-A1727,EXA1727,NSC799360,s7843,AKOS0
30238788,ZINC143989489,ZINC143989696,ACN-037512,ACN037512,CCG-269395,CCG269395,CS-6291,CS6291,NSC-799360,SB2,T6785}

> <pdid>
PD017275

> <targets>
{MEK,"Aurora Kinase","Aurora A (Human)","Aurora B (Xenopus laevis)","Aurora C (Human)",MEK1,MEK2,Apoptosis}

> <classes>
{Cell Cycle/Checkpoint,MAPK,Chromatin/Epigenetic,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway}

> <pubchem_cids>
{135567102}

$$$$
CCI_2022
  SciTegic11012413012D

 35 41  0  0  1  0            999 V2000
    3.5123  -12.8159    0.0000 F   0  0
    3.8849  -11.3630    0.0000 C   0  0
    5.3297  -10.9596    0.0000 F   0  0
    4.9568  -12.4123    0.0000 F   0  0
    2.8130  -10.3125    0.0000 C   0  0
    1.3681  -10.7154    0.0000 C   0  0
    0.2968   -9.6655    0.0000 C   0  0
    0.6703   -8.2128    0.0000 C   0  0
   -0.1591   -6.9639    0.0000 N   0  0
    0.7654   -5.8227    0.0000 C   0  0
    2.1788   -6.3121    0.0000 N   0  0
    2.1152   -7.8099    0.0000 C   0  0
    3.1865   -8.8598    0.0000 C   0  0
    0.9223   -4.3301    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 N   0  0
   -7.8040    2.9819    0.0000 C   0  0
   -9.1056    3.7274    0.0000 O   0  0
   -6.5075    3.7364    0.0000 C   0  0
   -5.2059    2.9909    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 13  5  1  0
 14 10  1  1
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 22  1  0
 32 26  2  0
 20 33  1  0
 33 34  2  0
 34 17  1  0
 35 34  1  6
 35 14  1  0
 35 15  1  0
M  END
> <name>
CCI_2022

> <id>
31605

> <plate>
HYCPK24645

> <well>
M20

> <supplier_cmpd_name>
Lifirafenib

> <ctcr_id>
15835

> <supplier_cmpd_id>
HY-18957

> <smiles>
FC(F)(F)c1ccc2nc([nH]c2c1)[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7NC(=O)CCc67)cc5[C@@H]34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BGB-283,HY-18957,Lifirafenib,Lifirafenib}

> <pdid>
PD048238

> <targets>
{Raf,EGFR}

> <classes>
{JAK/STAT Signaling,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -7.1998   -1.6833    0.0000 C   0  0
   -8.0836   -0.4712    0.0000 C   0  0
   -9.5751   -0.6304    0.0000 C   0  0
  -10.1830   -2.0016    0.0000 C   0  0
   -9.2994   -3.2138    0.0000 C   0  0
   -7.8079   -3.0546    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -5.1376   -4.2063    0.0000 C   0  0
   -6.5079   -4.8163    0.0000 O   0  0
   -3.8385   -4.9563    0.0000 N   0  0
   -2.7238   -3.9526    0.0000 C   0  0
   -1.2566   -4.2643    0.0000 O   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 16  1  0
 22 23  2  0
 23  7  1  0
 23 24  1  0
 24  5  1  0
 24 25  2  0
 25  2  1  0
M  END
> <name>
CCI_2022

> <id>
31606

> <plate>
HYCPK24638

> <well>
G4

> <supplier_cmpd_name>
PD 407824

> <ctcr_id>
3182

> <supplier_cmpd_id>
HY-18961

> <smiles>
Oc1ccc2[nH]c3cc(c4ccccc4)c5C(=O)NC(=O)c5c3c2c1

> <pd_targets>
{CHEK1,WEE1,CDK4,FTL,RORC,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,KMT2A,MEN1,FFP,ALD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Epigenetic regulator",Kinase,"Nuclear receptor",Reader,Transferase,"Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"CAMK prot
ein kinase group","Other protein kinase group","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","AGC protein kinase group","CAMK protein kinase CAMK1 family","Other protein k
inase WEE family","Nuclear hormone receptor subfamily 1 group F member 3","AGC protein kinase PKC family","CAMK protein kinase CHK1 subfamily","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Nuclear hormone receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","1F. Retinoic acid-related orphans","CAMK-like (CAMKL) family","Other protein kinases","Cyclin-dependent kinase (CDK) family","CHK1 subfamily","WEE family","CDK4 subfamily"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle","Vesicle-mediated transport","Gene expression (Transcription)","DNA Double-Strand Break Repair","Cell Cycle Checkpoints",Mitotic,"Membrane Trafficking","RNA Polymerase II Tr
anscription","Homology Directed Repair","G2/M Checkpoints","Mitotic G1 phase and G1/S transition","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","HDR through Homologous Recombin
ation (HRR) or Single Strand Annealing (SSA)","G2/M DNA damage checkpoint","G1 Phase","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","HDR through Homologous Recombination 
(HRR)","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Cyclin D associated events in G1","RUNX3 Regulates Immune Response and Cell Migration","Homologous DNA Pairing and Strand Excha
nge","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{WEE1}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{622864-54-4,622864544,PD-407824,PD407824,"PD 407824","9-HYDROXY-4-PHENYLPYRROLO(3,4-C)CARBAZOLE-1,3(2H,6H)-DIONE","9HYDROXY4PHENYLPYRROLO(3,4C)CARBAZOLE1,3(2H,6H)DIONE","9-HYDROXY-4-PHENYL-6H-PYRROLO
(3,4-C)CARBAZOLE-1,3-DIONE","9HYDROXY4PHENYL6HPYRROLO(3,4C)CARBAZOLE1,3DIONE",PD0407824,CHEMBL214253,SCHEMBL6516584,DTXSID40402483,HMS3262B15,HMS3269N21,HMS341,2694}

> <pdid>
PD005968

> <targets>
{"Checkpoint Kinases",Chk1,"Checkpoint Kinase (Chk)",Wee1}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{4369491}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2604   -4.1945    0.0000 C   0  0
    5.6514   -2.7464    0.0000 N   0  0
    4.2033   -2.3554    0.0000 C   0  0
    6.9457   -1.9987    0.0000 C   0  0
    8.2447   -2.7489    0.0000 O   0  0
    6.9464   -0.4979    0.0000 C   0  0
    8.2442    0.2543    0.0000 C   0  0
    8.2418    1.7543    0.0000 C   0  0
    6.9415    2.5022    0.0000 C   0  0
    5.6437    1.7501    0.0000 C   0  0
    5.6461    0.2501    0.0000 C   0  0
    6.9391    4.0022    0.0000 F   0  0
    3.8907   -5.2582    0.0000 C   0  0
    2.5909   -6.0068    0.0000 O   0  0
    5.1887   -6.0101    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 O   0  0
   -3.8942    5.2531    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 22 29  1  0
 29 30  2  0
 30 19  1  0
M  END
> <name>
CCI_2022

> <id>
31607

> <plate>
HYCPK24639

> <well>
N19

> <supplier_cmpd_name>
PF-04418948

> <ctcr_id>
12770

> <supplier_cmpd_id>
HY-18966

> <smiles>
C(C1(CN(C1)C(=O)c1ccc(cc1)F)C(=O)O)Oc1cc2c(cc(OC)cc2)cc1

> <pd_targets>
{PTGER2,LTB4R,PDE3A,PDE3B,NQO2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Phosphodiesterase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Phosphodiesterase 3","Lipid-like ligand receptor (family A
 GPCR)","Phosphodiesterase 3A","Prostanoid receptor","Leukotriene receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors","Leukotriene receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Biological oxidations","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","ADORA2B mediated
 anti-inflammatory cytokines production","Leukotriene receptors"}

> <broad_targets>
{PTGER2}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{F0441894,PF-04418948,PF04418948,1078166-57-0,1078166570,"PF 04418948",UNII-I7Z38E70VF,UNIII7Z38E70VF,I7Z38E70VF,GTPL5817,SCHEMBL3632622,CHEMBL3286797,DTXSID80148292,HMS3740A11,BCP24203,EX-A1253,EXA12
53,s7211,ZINC95644391,AKOS024458362,CCG-268755,CCG268755,CS-5011,CS5011,DB12024,NCGC00371019-01,NCGC0037101901,NCGC0037,T3306}

> <pdid>
PD012275

> <targets>
{PGE2,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{25114442}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 N   0  0
    2.9145    5.5361    0.0000 C   0  0
    3.6690    6.8325    0.0000 C   0  0
    5.1690    6.8273    0.0000 C   0  0
    5.9144    5.5257    0.0000 C   0  0
    5.1599    4.2293    0.0000 C   0  0
    3.6599    4.2345    0.0000 C   0  0
    2.6531    3.1237    0.0000 S   0  0
    5.9239    8.1245    0.0000 C   0  0
    5.1792    9.4266    0.0000 F   0  0
    7.4239    8.1188    0.0000 F   0  0
    6.6790    9.4205    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31608

> <plate>
HYCPK24633

> <well>
A15

> <supplier_cmpd_name>
Aldose reductase-IN-1

> <ctcr_id>
13895

> <supplier_cmpd_id>
HY-18967

> <smiles>
OC(=O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c4nccnc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18967,"Aldose reductase-IN-1","Aldose reductase-IN-1"}

> <pdid>
PD012274

> <targets>
{Aldose Reductase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8570   -1.2946    0.0000 N   0  0
   -5.8532    1.3039    0.0000 N   0  0
   -7.3541    1.3070    0.0000 C   0  0
   -8.1041    2.6061    0.0000 C   0  0
   -9.6041    2.6061    0.0000 C   0  0
  -10.3542    1.3071    0.0000 S   0  0
  -11.0732    2.6235    0.0000 O   0  0
  -11.0735   -0.0091    0.0000 O   0  0
   -9.6042    0.0081    0.0000 C   0  0
   -8.1042    0.0080    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5940    6.0054    0.0000 C   0  0
    3.8947    5.2583    0.0000 F   0  0
    2.5911    7.5054    0.0000 F   0  0
    3.8915    6.7581    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 14  1  0
  7 22  1  0
 22  3  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
31609

> <plate>
HYCPK24642

> <well>
K7

> <supplier_cmpd_name>
I-BRD9

> <ctcr_id>
12487

> <supplier_cmpd_id>
HY-18975

> <smiles>
CCn1cc(c2c(cc(s2)C(=N)NC2CCS(=O)(=O)CC2)c1=O)c1cc(ccc1)C(F)(F)F

> <pd_targets>
{BRD9,BRD7,BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Transcriptional Regulation by TP53","Potential 
therapeutics for SARS","Regulation of TP53 Activity","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{BRD9}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{BRD,I-BRD9,IBRD9,1714146-59-4,1714146594,GSK602,CHEMBL3769507,H1B,"compound 45 (PMID 25856009)",GTPL8397,"I-BRD9 (GSK602)","IBRD9 (GSK602)",SCHEMBL21259435,SCHEMBL21752089,BCP17832,EX-A1639,EXA1639,B
DBM50147620,AKOS027423696,ZINC231374665,CCG-269672,CCG269672,CS-5587,CS5587,"I-BRD9, >=98 (HPLC)","IBRD9, >=98 (HPLC)",SB19813,AK4752,T6859}

> <pdid>
PD000002

> <targets>
{BRD9,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{91668541}

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  1  0            999 V2000
    7.5973    0.8802    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0  1  0  0  0
   -7.7447    0.3952    0.0000 O   0  0
   -5.2526    1.3618    0.0000 C   0  0  2  0  0  0
   -5.5610    2.8279    0.0000 O   0  0
   -6.9870    3.2956    0.0000 C   0  0
   -8.1042    2.2947    0.0000 C   0  0
   -7.2957    4.7635    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0973    0.8802    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14  9  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  2  0
 20  4  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
CCI_2022

> <id>
31610

> <plate>
HYCPK24644

> <well>
J19

> <supplier_cmpd_name>
Anisomycin

> <ctcr_id>
932

> <supplier_cmpd_id>
HY-18982

> <smiles>
[Cl-].COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1.[H+]

> <pd_targets>
{LMGT2,HSF1,SLC2A1,REP,HT1,RORC}

> <pathway_gtopdb>
{Transporter,"Other cytosolic protein",Enzyme,"Transcription factor","Electrochemical transporter","Nuclear receptor","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","SLC02
 family of hexose and sugar alcohol transporters","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Transporters,"Other protein targets",Receptors,"SLC superfamily of solute carriers","Anti-infective targets","Nuclear hormone receptors","SLC2 family of hexose and sugar alcohol transporters","Viral 
protein targets","1F. Retinoic acid-related orphans","Class I transporters","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Cellular responses to stress","Disorders of transmembrane transporters","Infectious disease","RNA Polymerase II Tra
nscription","Cellular response to heat stress","SLC transporter disorders","SARS-CoV Infections","Generic Transcription Pathway","HSF1-dependent transactivation","Defective SLC2A1 causes GLUT1 deficie
ncy syndrome 1 (GLUT1DS1)","SARS-CoV-1 Infection","Transcriptional regulation by RUNX3","Attenuation phase","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell 
Migration","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{NHP2L1,RPL10L,RPL11,RPL13A,RPL15,RPL19,RPL23,RPL23A,RPL26L1,RPL3,RPL37,RPL8,RSL24D1}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{UNII-6CQU2V295F,UNII6CQU2V295F,6CQU2V295F,22862-75-5,22862755,"Anisomycin, hydrochloride",NSC147340,"NSC 147340",MLS002702945,"ANISOMYCIN - HCL","ANISOMYCIN  HCL",SCHEMBL1003579,CHEMBL1998740,DTXSID0
0177403,NSC-147340,3,2-(p-methoxybenzyl)-,2(pmethoxybenzyl),3-acetate,3acetate,hydrochloride,cis-2,cis2,trans-3,trans3,4,T6758,Anisomycin}

> <pdid>
PD005847

> <targets>
{JNK,Antibiotic,Apoptosis,Bacterial,"DNA/RNA Synthesis"}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,MAPK/ERK Pathway}

> <pubchem_cids>
{462385}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    9.1932   -4.0450    0.0000 C   0  0
    7.7597   -3.6034    0.0000 C   0  0
    7.4242   -2.1406    0.0000 C   0  0
    5.9899   -1.6987    0.0000 C   0  0
    4.8911   -2.7197    0.0000 O   0  0
    5.6545   -0.2359    0.0000 O   0  0
    4.2202    0.2060    0.0000 C   0  0  2  0  0  0
    3.1231   -0.8169    0.0000 C   0  0  1  0  0  0
    3.4638   -2.2777    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    2.1325   -1.8164    0.0000 O   0  0
    1.3514    1.0778    0.0000 C   0  0  1  0  0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -3.9238    1.4623    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
   -2.2273   -1.8174    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
    1.1994   -2.9857    0.0000 C   0  0
   -0.0176   -3.8625    0.0000 C   0  0
   -0.0236   -5.3625    0.0000 C   0  0
   -1.2276   -2.9759    0.0000 C   0  0
   -2.6575   -3.4290    0.0000 O   0  0
    2.4484    2.1062    0.0000 C   0  0  2  0  0  0
    3.6420    3.0963    0.0000 C   0  0
    2.2368    3.6211    0.0000 C   0  0
    4.7975    4.0528    0.0000 C   0  0
    3.8829    1.6676    0.0000 C   0  0  2  0  0  0
    2.4542    2.1590    0.0000 O   0  0
    1.6878    3.4494    0.0000 C   0  0
    2.4221    4.7574    0.0000 O   0  0
    0.1871    3.4319    0.0000 C   0  0
   -0.5793    4.7223    0.0000 C   0  0
   -2.0792    4.7048    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 10  1  0
 20 21  1  6
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 18  1  0
 24 25  2  0
 12 26  1  0
 26 27  1  6
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30  7  1  0
 30 26  1  0
 30 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
31611

> <plate>
HYCPK24642

> <well>
J21

> <supplier_cmpd_name>
Phorbol 12,13-dibutyrate

> <ctcr_id>
15438

> <supplier_cmpd_id>
HY-18985

> <smiles>
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phorbol dibutyrate",PDBu,HY-18985,"Phorbol 12,13-dibutyrate","Phorbol 12,13-dibutyrate"}

> <pdid>
PD040739

> <targets>
{PKC}

> <classes>
{Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
   -4.9848   -3.1286    0.0000 C   0  0
   -3.6489   -3.8109    0.0000 C   0  0
   -3.5723   -5.3090    0.0000 C   0  0
   -4.9078   -4.6265    0.0000 C   0  0
   -2.3889   -2.9955    0.0000 C   0  0
   -1.0545   -3.6773    0.0000 C   0  0  2  0  0  0
   -0.8588   -5.1645    0.0000 N   0  0
    0.6160   -5.4379    0.0000 C   0  0  2  0  0  0
    1.3318   -4.1197    0.0000 C   0  0  2  0  0  0
    2.8229   -3.9498    0.0000 C   0  0
    3.3299   -2.5366    0.0000 C   0  0
    4.8066   -2.2732    0.0000 C   0  0
    5.7731   -3.4203    0.0000 C   0  0
    5.2628   -4.8309    0.0000 C   0  0
    6.2293   -5.9780    0.0000 Cl  0  0
    3.7861   -5.0943    0.0000 C   0  0
    3.4457   -6.0346    0.0000 F   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2638   -6.7889    0.0000 C   0  0
    0.4163   -8.0265    0.0000 O   0  0
    2.7601   -6.9046    0.0000 N   0  0
    3.4090   -8.2579    0.0000 C   0  0  2  0  0  0
    4.9044   -8.3757    0.0000 C   0  0
    5.5501   -9.7296    0.0000 C   0  0
    4.7005  -10.9658    0.0000 C   0  0  1  0  0  0
    5.3462  -12.3197    0.0000 O   0  0
    3.2051  -10.8481    0.0000 C   0  0
    2.5594   -9.4942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
 16 17  1  0
  9 18  1  0
 18  6  1  0
 18 19  1  1
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
 28 22  1  0
  8 29  1  6
 29 30  2  0
 29 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 32  1  0
M  END
> <name>
CCI_2022

> <id>
31612

> <plate>
HYCPK24645

> <well>
H3

> <supplier_cmpd_name>
SAR405838

> <ctcr_id>
15812

> <supplier_cmpd_id>
HY-18986

> <smiles>
CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[C@@H]5CC[C@@H](O)CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MI-77301,HY-18986,SAR405838,SAR405838}

> <pdid>
PD012349

> <targets>
{E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    3.8794    1.4442    0.0000 C   0  0
    4.8823    2.5608    0.0000 C   0  0
    4.4165    3.9867    0.0000 O   0  0
    6.3509    2.2515    0.0000 N   0  0
    7.3537    3.3681    0.0000 C   0  0
    8.8220    3.0612    0.0000 C   0  0
    9.8221    4.1792    0.0000 C   0  0
    9.3539    5.6042    0.0000 C   0  0
   10.3544    6.7228    0.0000 C   0  0
   11.8232    6.4182    0.0000 C   0  0
   12.8214    7.5377    0.0000 C   0  0
   12.3510    8.9621    0.0000 C   0  0
   10.8823    9.2668    0.0000 C   0  0
    9.8840    8.1472    0.0000 C   0  0
    7.8856    5.9113    0.0000 N   0  0
    6.8856    4.7933    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 12  1  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31613

> <plate>
HYCPK24645

> <well>
D22

> <supplier_cmpd_name>
ETC-159

> <ctcr_id>
11688

> <supplier_cmpd_id>
HY-18988

> <smiles>
O=c1c2c(ncn2CC(=O)Nc2ccc(c3ccccc3)nn2)n(C)c(=O)n1C

> <pd_targets>
{PORCN}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Membrane bound O-acyltransferases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","LGK974 inhibits PORCN"}

> <broad_targets>
{PORCN}

> <broad_moa>
{"beta catenin inhibitor","porcupine inhibitor"}

> <synonyms>
{TC15,ETC-159,ETC159,1638250-96-0,1638250960,ETC-1922159,ETC1922159,UNII-5L854240DQ,UNII5L854240DQ,CHEMBL3633802,"2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide","2(1,3dimeth
yl2,6dioxopurin7yl)N(6phenylpyridazin3yl)acetamide",5L854240DQ,SCHEMBL17626176,GTPL11168,BCP20688,EX-A2302,EXA2302,BDBM50133866,NSC809251,ZINC175660737,CS-5162,CS5162,ET,T4043}

> <pdid>
PD062918

> <targets>
{¦Â-catenin,Porcupine,Wnt}

> <classes>
{Cytoskeletal Signaling,Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{86280523}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.1271    5.4909    0.0000 Cl  0  0
    5.1271    4.3729    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.1885   -3.7539    0.0000 O   0  0
    4.6589   -2.9478    0.0000 N   0  0
    5.1251   -4.3735    0.0000 N   0  0
    5.6590    1.8298    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    9.0636    3.8690    0.0000 Cl  0  0
    6.5954    4.6799    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
M  END
> <name>
CCI_2022

> <id>
31614

> <plate>
HYCPK24644

> <well>
M15

> <supplier_cmpd_name>
Adjudin

> <ctcr_id>
13522

> <supplier_cmpd_id>
HY-18996

> <smiles>
Clc1c(Cn2nc(c3c2cccc3)C(=O)NN)ccc(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Adjudin,252025-52-8,252025528,AF-2364,AF2364,"Adjudin (AF-2364)","Adjudin (AF2364)","1-(2,4-dichlorobenzyl)-1H-indazole-3-carbohydrazide","1(2,4dichlorobenzyl)1Hindazole3carbohydrazide","1H-Indazole-
3-carboxylic acid, 1-((2,4-dichlorophenyl)methyl)-, hydrazide","1HIndazole3carboxylic acid, 1((2,4dichlorophenyl)methyl), hydrazide",SCHEMBL996941,ZINC9293,CHEMBL2447887,DTXSID0040383,BCP13328,EX-A246
8,EXA2468,T2498}

> <pdid>
PD012269

> <targets>
{Chloride Channel,Mitochondrial Metabolism}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9819086}

$$$$
CCI_2022
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
   16.7701   -7.5117    0.0000 Cl  0  5
   14.2694   -9.7662    0.0000 C   0  0
   12.9719  -10.5188    0.0000 C   0  0
   12.9740  -12.0196    0.0000 C   0  0
   11.6758  -12.7727    0.0000 N   0  3
   11.6757  -14.2727    0.0000 C   0  0
   10.3767  -15.0227    0.0000 C   0  0
   10.3767  -16.5227    0.0000 Br  0  0
    9.0777  -14.2726    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
   10.3768  -12.0227    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.0825   -9.7706    0.0000 C   0  0
    9.0873   -8.2705    0.0000 C   0  0
   10.3887   -7.5246    0.0000 C   0  0
   11.6854   -8.2786    0.0000 C   0  0
   11.6807   -9.7786    0.0000 C   0  0
   10.3793  -10.5246    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 25  1  0
 14 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  CHG  2   1  -1   5   1
M  END
> <name>
CCI_2022

> <id>
31615

> <plate>
HYCPK24635

> <well>
O6

> <supplier_cmpd_name>
TCV-309 (chloride)

> <ctcr_id>
14444

> <supplier_cmpd_id>
HY-19121A

> <smiles>
[Cl-].CCC[n+]1cc(Br)cc(c1)C(=O)N(CCC(=O)NCCOC(=O)N2CCc3ccccc3C2)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19121A,"TCV-309 (chloride)","TCV-309 (chloride)"}

> <pdid>
PD074962

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 O   0  0
    5.6342    0.0546    0.0000 P   0  0
    6.6529    1.1556    0.0000 O   0  0
    7.0971   -0.2769    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    0.7500   -3.0563    0.0000 C   0  0
    1.8107   -4.1169    0.0000 O   0  0
   -0.7500   -3.0563    0.0000 C   0  0
   -1.8106   -4.1169    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  7  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 12  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
31616

> <plate>
HYCPK24640

> <well>
J8

> <supplier_cmpd_name>
Perzinfotel

> <ctcr_id>
15204

> <supplier_cmpd_id>
HY-19168

> <smiles>
OP(=O)(O)CCN1CCCNC2=C1C(=O)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EAA-090,HY-19168,Perzinfotel,Perzinfotel}

> <pdid>
PD039852

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 52  0  0  0  0            999 V2000
    0.3702   -3.1395    0.0000 C   0  0
   -0.1481   -1.7474    0.0000 C   0  0
    0.7701   -0.5924    0.0000 C   0  0
    1.2736    0.7404    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -1.2736    0.7404    0.0000 C   0  0
   -2.7693    0.5035    0.0000 C   0  0
   -3.5097   -0.7701    0.0000 C   0  0
   -4.9906   -0.7701    0.0000 C   0  0
   -5.7310    0.5035    0.0000 C   0  0
   -4.9906    1.7771    0.0000 C   0  0
   -3.5097    1.7771    0.0000 C   0  0
   -2.5619    2.9470    0.0000 C   0  0
   -1.2736    2.2213    0.0000 N   0  0
    0.0000    2.9618    0.0000 Zn  0  2
    1.4216    2.5323    0.0000 N   0  0
    2.7100    3.2728    0.0000 C   0  0
    2.7100    4.7536    0.0000 N   0  0
    1.4216    5.4941    0.0000 C   0  0
    0.6368    6.8269    0.0000 C   0  0
    1.2143    8.1893    0.0000 C   0  0
    0.3258    9.3740    0.0000 C   0  0
   -1.1255    9.1963    0.0000 C   0  0
   -1.6586    7.8339    0.0000 C   0  0
   -0.8145    6.6492    0.0000 C   0  0
   -1.2736    5.1683    0.0000 C   0  0
   -2.5619    4.4278    0.0000 N   0  0
    0.0000    4.4278    0.0000 N   0  5
    3.2579    4.6055    0.0000 C   0  0
    3.3616    6.0864    0.0000 C   0  0
    4.6944    6.7380    0.0000 C   0  0
    5.9235    5.9087    0.0000 C   0  0
    5.8199    4.4278    0.0000 C   0  0
    4.4871    3.7614    0.0000 C   0  0
    3.2283    2.9321    0.0000 C   0  0
    3.3616    1.4513    0.0000 N   0  0
    2.1621    0.5924    0.0000 C   0  0
    2.2361   -0.8293    0.0000 C   0  0
    2.7693   -2.2065    0.0000 C   0  0
    1.8363   -3.3616    0.0000 C   0  0
    1.2736    2.2213    0.0000 N   0  5
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  3
 27 13  1  0
 26 28  1  0
 28 15  1  0
 28 19  1  0
 17 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
 35 16  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38  3  1  0
 38 39  1  0
 39 40  2  3
 40  1  1  0
 37 41  1  0
 41  4  1  0
 41 15  1  0
M  CHG  3  15   2  28  -1  41  -1
M  END
> <name>
CCI_2022

> <id>
31617

> <plate>
HYCPK24635

> <well>
F7

> <supplier_cmpd_name>
Zinc phthalocyanine

> <ctcr_id>
14326

> <supplier_cmpd_id>
HY-19204

> <smiles>
C1=CC2=C3N=C4c5ccccc5C6=[N]4[Zn+2]78[N]9=C(N=C%10c%11ccccc%11C(=N6)[N-]7%10)c%12ccccc%12C9=NC(=C2C=C1)[N-]38

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZnPc,HY-19204,"Zinc phthalocyanine","Zinc phthalocyanine"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6071   -5.9984    0.0000 N   0  0
   -0.0092   -6.0025    0.0000 N   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
M  END
> <name>
CCI_2022

> <id>
31618

> <plate>
HYCPK24644

> <well>
E21

> <supplier_cmpd_name>
Rimeporide

> <ctcr_id>
15657

> <supplier_cmpd_id>
HY-19273

> <smiles>
Cc1cc(c(cc1C(=O)NC(=N)N)S(=O)(=O)C)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EMD-87580,HY-19273,Rimeporide,Rimeporide}

> <pdid>
PD058407

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8919   -5.2533    0.0000 S   0  0
    2.5915   -6.0008    0.0000 O   0  0
    3.8888   -6.7533    0.0000 O   0  0
    5.1900   -6.0066    0.0000 N   0  0
    5.1876   -7.5074    0.0000 C   0  0
    6.4839   -8.2622    0.0000 C   0  0
    6.4785   -9.7622    0.0000 C   0  0
    5.1768  -10.5075    0.0000 C   0  0
    3.8804   -9.7528    0.0000 C   0  0
    3.8859   -8.2528    0.0000 C   0  0
    2.5764  -10.4958    0.0000 N   0  0
    1.2805   -9.7389    0.0000 C   0  0
   -0.0235  -10.4819    0.0000 C   0  0
   -1.3195   -9.7249    0.0000 N   0  0
   -2.6234  -10.4680    0.0000 C   0  0
   -2.6315  -11.9679    0.0000 O   0  0
   -3.9194   -9.7110    0.0000 C   0  0
   -5.2238  -10.4517    0.0000 C   0  0
   -6.5175   -9.6925    0.0000 C   0  0
   -6.5069   -8.1926    0.0000 C   0  0
   -5.2026   -7.4518    0.0000 C   0  0
   -3.9089   -8.2110    0.0000 C   0  0
   -7.8218  -10.4333    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    7.7938   -3.0046    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 36 40  1  0
 15 41  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
31619

> <plate>
HYCPK24637

> <well>
B11

> <supplier_cmpd_name>
Orexin 2 Receptor Agonist

> <ctcr_id>
12864

> <supplier_cmpd_id>
HY-19320

> <smiles>
c1(cccc(c1)C(=O)N(C)C)c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)NCCNC(=O)c1cc(ccc1)C)OC

> <pd_targets>
{HCRTR1,HCRTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orexin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Orexin 2 Receptor Agonist",1796565-52-0,1796565520,"1796565 52 0",CHEMBL3623075,VC-5220,VC5220,"VC 5220",Nag26,"Nag 26",GTPL9305,SCHEMBL18138813,BCP17168,EX-A1216,EXA1216,"EX A1216",MDK-5220,MDK5220
,"MDK 5220",BDBM50121214,AKOS030526668,ZINC473136423,ABM-565520,ABM565520,"ABM 565520",CS-5456,CS5456,"CS 5456",SB19183,"MDK-5220(Orexin-2 receptor a","MDK5220(Orexin2 receptor a","MDK 5220(Orexin 2 r
eceptor a",T3177}

> <pdid>
PD051488

> <targets>
{O2XR,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{91810287}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    5.1993    2.9963    0.0000 N   0  0
    3.9014    3.7484    0.0000 C   0  0
    3.9038    5.2484    0.0000 S   0  0
    2.6012    3.0004    0.0000 N   0  0
    1.3011    3.7503    0.0000 C   0  0
    1.2995    5.2511    0.0000 C   0  0
    0.0001    6.0006    0.0000 O   0  0
    2.5980    6.0021    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <name>
CCI_2022

> <id>
31620

> <plate>
HYCPK24633

> <well>
F19

> <supplier_cmpd_name>
PF-06282999

> <ctcr_id>
13048

> <supplier_cmpd_id>
HY-19321

> <smiles>
COc1c(cc(cc1)Cl)c1cc(=O)[nH]c(=S)n1CC(=O)N

> <pd_targets>
{MPO}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Immune System","Innate Immune System","ROS and RNS production in phagocytes","Events associated with phagocytolytic activity of PMN cells"}

> <broad_targets>
{}

> <broad_moa>
{"myeloperoxidase inhibitor"}

> <synonyms>
{F0628299,PF-06282999,PF06282999,1435467-37-0,1435467370,UNII-YO3O4Q2NC8,UNIIYO3O4Q2NC8,YO3O4Q2NC8,CHEMBL3633460,SCHEMBL14936135,GTPL10053,BCP20203,EX-A2535,EXA2535,BDBM50133595,s6648,ZINC205775084,"c
ompound 8 (PMID: 26509551)",CS-6095,CS6095,DB11683,BS-15745,BS15745,HY-19321,HY19321,J3.552.697H,Q27294622,T4090}

> <pdid>
PD059025

> <targets>
{Myeloperoxidase,Glutathione Peroxidase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71571306}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    6.4900   -5.2616    0.0000 C   0  0
    5.1886   -6.0075    0.0000 C   0  0  2  0  0  0
    5.1838   -7.5075    0.0000 C   0  0
    3.8824   -8.2533    0.0000 O   0  0
    2.5858   -7.4992    0.0000 C   0  0
    2.5905   -5.9992    0.0000 C   0  0
    3.8919   -5.2532    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4968   -0.7536    0.0000 C   0  0
    7.8815   -0.6869    0.0000 C   0  0
    7.1316   -1.9860    0.0000 C   0  0
    6.4969    0.7472    0.0000 S   0  0  1  0  0  0
    6.4964    2.2472    0.0000 N   0  0
    7.7956    1.4979    0.0000 O   0  0
    5.1977    1.4969    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  1  0
 22 18  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
 23 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  6
M  END
> <name>
CCI_2022

> <id>
31621

> <plate>
HYCPK24643

> <well>
L22

> <supplier_cmpd_name>
(S)-Ceralasertib

> <ctcr_id>
16175

> <supplier_cmpd_id>
HY-19323A

> <smiles>
C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S@@](=N)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(S)-AZD6738,HY-19323A,(S)-Ceralasertib,(S)-Ceralasertib}

> <pdid>
PD012266

> <targets>
{ATM/ATR}

> <classes>
{Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6024    2.9967    0.0000 C   0  0
   -3.9001    2.2444    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2210   11.9975    0.0000 C   0  0
   -6.5226   12.7430    0.0000 C   0  0
   -7.8190   11.9885    0.0000 C   0  0
   -7.8138   10.4885    0.0000 C   0  0
   -6.5122    9.7430    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  2  0
 28  4  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31622

> <plate>
HYCPK24638

> <well>
J22

> <supplier_cmpd_name>
SU1498

> <ctcr_id>
7709

> <supplier_cmpd_id>
HY-19326

> <smiles>
CC(C)c1cc(\C=C(C#N)\C(=O)NCCCc2ccccc2)cc(C(C)C)c1O

> <pd_targets>
{KDR,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transm
ission","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Activation of AMPK downstream of NMDA
Rs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{su1498,168835-82-3,168835823,"168835 82 3",SU-1498,SU1498,"SU 1498",CHEMBL261508,CHEBI:87158,C25H30N2O2,BiomolKI_000063,BiomolKI000063,BiomolKI-000063,"BiomolKI 000063",BiomolKI2_000069,BiomolKI20000
69,BiomolKI2-000069,"BiomolKI2 000069",BMK1-G3,BMK1G3,BM,AC-1293}

> <pdid>
PD018399

> <targets>
{Flk1,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5941539}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1969    0.0351    0.0000 C   0  0
   -5.1946   -1.4649    0.0000 C   0  0
   -3.8943   -2.2128    0.0000 C   0  0
   -2.5965   -1.4608    0.0000 C   0  0
   -2.5989    0.0392    0.0000 C   0  0
   -5.2004    1.4938    0.0000 C   0  0
   -6.4982    0.7415    0.0000 C   0  0
   -7.7985    1.4893    0.0000 C   0  0
   -7.8011    2.9893    0.0000 C   0  0
   -6.5034    3.7415    0.0000 C   0  0
   -6.5060    5.2415    0.0000 F   0  0
   -5.2031    2.9938    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
M  END
> <name>
CCI_2022

> <id>
31623

> <plate>
HYCPK24642

> <well>
K11

> <supplier_cmpd_name>
ACY-775

> <ctcr_id>
15445

> <supplier_cmpd_id>
HY-19328

> <smiles>
ONC(=O)c1cnc(NC2(CCCCC2)c3cccc(F)c3)nc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19328,ACY-775,ACY-775}

> <pdid>
PD101041

> <targets>
{HDAC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 B   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3040    9.7511    0.0000 C   0  0
   -0.0032   10.4997    0.0000 C   0  0
    1.3460    9.8740    0.0000 S   0  0
    2.3535   10.9853    0.0000 C   0  0
    3.8448   10.8234    0.0000 O   0  0
    1.6080   12.2869    0.0000 N   0  0
    0.1397   11.9801    0.0000 C   0  0
   -0.9775   12.9810    0.0000 O   0  0
    2.2193   13.6548    0.0000 C   0  0
    1.3396   14.8707    0.0000 C   0  0
    1.9495   16.2411    0.0000 C   0  0
    1.0678   17.4546    0.0000 C   0  0
   -0.4240   17.2978    0.0000 C   0  0
   -1.0340   15.9275    0.0000 C   0  0
   -0.1523   14.7140    0.0000 C   0  0
   -1.3057   18.5113    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
31624

> <plate>
HYCPK24633

> <well>
H3

> <supplier_cmpd_name>
HA130

> <ctcr_id>
11716

> <supplier_cmpd_id>
HY-19329

> <smiles>
B(O)(O)c1cc(ccc1)COc1ccc(cc1)/C=C/1\SC(=O)N(C1=O)Cc1ccc(cc1)F

> <pd_targets>
{ENPP2}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase}

> <pathway_chembl>
{Enzymes,"LPA synthesis"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of water-soluble vitamins and cofactors","Vitamin B5 (pantothenate) metabolism"}

> <broad_targets>
{ENPP2}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{HA130,"HA 130",1229652-21-4,1229652214,HA-130,CHEMBL1173670,SCHEMBL12710189,EX-A1545,EXA1545,BDBM50322724,"HA 150",MFCD20926343,AKOS024458027,ZINC170132987,CS-5177,CS5177,AS-55864,AS55864,HY-19329,HY
19329,EC-000.2536,EC000.2536,J-004878,J004878,T2646}

> <pdid>
PD012265

> <targets>
{ATX (autotaxin),Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46911532}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   11.9152    5.0440    0.0000 N   0  0
   11.0702    3.8046    0.0000 C   0  0
   11.7211    2.4532    0.0000 C   0  0
   10.8761    1.2138    0.0000 C   0  0
    9.3803    1.3259    0.0000 C   0  0
    8.7295    2.6773    0.0000 C   0  0
    9.5744    3.9167    0.0000 C   0  0
    7.2328    2.7895    0.0000 S   0  0
    6.5824    4.1411    0.0000 O   0  0
    8.0780    4.0287    0.0000 O   0  0
    6.3855    1.5484    0.0000 N   0  0
    7.1347    0.2489    0.0000 C   0  0
    6.5858   -1.1471    0.0000 C   0  0
    5.1522   -1.5883    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    3.8022    0.7533    0.0000 C   0  0
    4.9024    1.7729    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 15 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 21  1  0
M  END
> <name>
CCI_2022

> <id>
31625

> <plate>
HYCPK24633

> <well>
H5

> <supplier_cmpd_name>
DASA-58

> <ctcr_id>
8257

> <supplier_cmpd_id>
HY-19330

> <smiles>
Nc1cccc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3

> <pd_targets>
{PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ASA5,DASA-58,DASA58,1203494-49-8,1203494498,CHEMBL1089334,ML203,SCHEMBL12354635,CHEBI:93419,GTPL10556,HMS3873J13,BCP16322,EX-A2300,EXA2300,BDBM50361557,ML-203,s7928,ZINC36382543,CCG-269271,CCG269271,
"compound 1 (PMID: 21958545)",CS-5257,CS5257,NCGC00185916-01,NCGC0018591601,NCGC00185916-06,NCGC0018591606,AC-32925,AC32925,AK5,T6816,13941}

> <pdid>
PD003316

> <targets>
{PKM,"Pyruvate Kinase"}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{44543605}

$$$$
CCI_2022
  SciTegic11012413012D

 41 43  0  0  1  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -7.8036    5.9914    0.0000 C   0  0
   -9.1007    5.2365    0.0000 C   0  0
  -10.4035    5.9816    0.0000 N   0  0
  -11.7007    5.2267    0.0000 C   0  0
  -13.0035    5.9718    0.0000 C   0  0  2  0  0  0
  -13.0092    7.4718    0.0000 O   0  0
  -14.3006    5.2169    0.0000 C   0  0
  -15.6034    5.9620    0.0000 O   0  0
  -16.9006    5.2070    0.0000 C   0  0
  -18.2038    5.9498    0.0000 C   0  0
  -19.4987    5.1927    0.0000 C   0  0
  -19.4904    3.6927    0.0000 C   0  0
  -20.7853    2.9356    0.0000 O   0  0
  -18.1873    2.9499    0.0000 C   0  0
  -16.8924    3.7070    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
 24 40  1  0
 40 41  2  0
 41 21  1  0
M  END
> <name>
CCI_2022

> <id>
31626

> <plate>
HYCPK24637

> <well>
M18

> <supplier_cmpd_name>
L755507

> <ctcr_id>
8203

> <supplier_cmpd_id>
HY-19334

> <smiles>
CCCCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{159182-43-1,159182431,L755507,L-755507,"L-755,507","L755,507","L 755507",CHEMBL12998,GTPL3931,SCHEMBL5165122,HMS3413M07,HMS3677M07,HMS3886B21,EX-A2397,EXA2397,ZINC3939153,BDBM50070156,s7974,AKOS02445
6983,CCG-270146,CCG270146,CP-0074,CP0074,CS-7782,CS7782,NCGC00092331-01,NCGC0009233101,AC-32762,AC32762,HY-19334,HY19334,F10055,L75,T6872,S7974}

> <pdid>
PD017083

> <targets>
{adrenergic receptor,Adrenergic Receptor,CRISPR/Cas9}

> <classes>
{GPCR & G Protein,Cell Cycle/DNA Damage,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{9829836}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6963   -0.7681    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2938   -0.7728    0.0000 C   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -16.8971    0.7183    0.0000 C   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -15.6059    2.9727    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
31627

> <plate>
HYCPK24642

> <well>
K15

> <supplier_cmpd_name>
Pimelic Diphenylamide 106

> <ctcr_id>
11477

> <supplier_cmpd_id>
HY-19348

> <smiles>
Cc1ccc(cc1)NC(=O)CCCCCC(=O)Nc1ccccc1N

> <pd_targets>
{HDAC1,HDAC2,HDAC10,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Di
sorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+
PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5m
C-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"Pimelic Diphenylamide 106","TC-H 106","TCH 106",937039-45-7,937039457,N'-(2-aminophenyl)-N-(4-methylphenyl)heptanediamide,N'(2aminophenyl)N(4methylphenyl)heptanediamide,N1-(2-aminophenyl)-N7-(4-meth
ylphenyl)-heptanediamide,N1(2aminophenyl)N7(4methylphenyl)heptanediamide,"RGFA-8;TC-H 106;Histone Deacetylase Inhibitor VII","RGFA8;TCH 106;Histone Deacetylase Inhibitor VII",RGFA-8,RGFA8,SCHEMBL1065,
T3193,"Pimelic diphenylamide 106"}

> <pdid>
PD012256

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,NF-¦ªb,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{16070100}

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    2.6050    1.5000    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    5.2073    2.9926    0.0000 O   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    7.7917   -1.5179    0.0000 O   0  0
    7.7853   -3.0179    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    5.1902   -3.0074    0.0000 O   0  0
    7.8034    1.4829    0.0000 O   0  0
    9.0992    0.7274    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 12  1  0
 21 22  2  0
 17 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
31628

> <plate>
HYCPK24638

> <well>
I4

> <supplier_cmpd_name>
E3330

> <ctcr_id>
14861

> <supplier_cmpd_id>
HY-19357

> <smiles>
CCCCCCCCC\C(=C/C1=C(C)C(=O)C(=C(OC)C1=O)OC)\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APX-3330,HY-19357,E3330,E3330}

> <pdid>
PD021542

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2250   -6.6252    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11  2  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
31629

> <plate>
HYCPK24637

> <well>
E3

> <supplier_cmpd_name>
2-Methyl-5-HT

> <ctcr_id>
14665

> <supplier_cmpd_id>
HY-19358

> <smiles>
Cc1[nH]c2ccc(O)cc2c1CCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2-Methyl-5-hydroxytryptamine,2-Methylserotonin,2-Me-5-HT,HY-19358,2-Methyl-5-HT,2-Methyl-5-HT}

> <pdid>
PD048535

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -7.8019    5.9941    0.0000 N   0  0
   -9.1511    5.3682    0.0000 N   0  0
  -10.1588    6.4792    0.0000 C   0  0
   -9.4135    7.7810    0.0000 C   0  0
   -7.9452    7.4744    0.0000 C   0  0
   -6.8278    8.4724    0.0000 C   0  0
   -7.1327    9.9411    0.0000 F   0  0
   -5.4033    8.0026    0.0000 F   0  0
   -5.7085    9.4710    0.0000 F   0  0
  -11.6483    6.3172    0.0000 C   0  0
  -12.2543    4.9451    0.0000 F   0  0
  -12.5340    7.5278    0.0000 F   0  0
  -13.1396    6.1557    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
31630

> <plate>
HYCPK24640

> <well>
J12

> <supplier_cmpd_name>
Pyr10

> <ctcr_id>
15199

> <supplier_cmpd_id>
HY-19408

> <smiles>
Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)n3nc(cc3C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19408,Pyr10,Pyr10}

> <pdid>
PD012257

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 66 72  0  0  0  0            999 V2000
   19.9043    0.8455    0.0000 Cl  0  5
   17.4043    0.8455    0.0000 Cl  0  5
   14.9043    0.8455    0.0000 Cl  0  5
   12.4043    0.8455    0.0000 Cl  0  5
    9.9043    0.8455    0.0000 Cl  0  5
    3.9003   -5.4981    0.0000 C   0  0
    2.7232   -4.5684    0.0000 C   0  0
    1.3308   -5.1213    0.0000 N   0  3
    0.9508   -6.5724    0.0000 C   0  0
   -0.5467   -6.6593    0.0000 C   0  0
   -1.0922   -5.2620    0.0000 N   0  0
   -2.5393   -4.8742    0.0000 C   0  0
   -3.6008   -5.9340    0.0000 C   0  0
    0.0690   -4.3338    0.0000 C   0  0
    0.0000   -2.8347    0.0000 C   0  0
    1.1964   -2.0432    0.0000 C   0  0
    2.4481   -2.5954    0.0000 C   0  0
    3.3500   -1.6198    0.0000 C   0  0
    2.8347   -0.4418    0.0000 C   0  0
    3.6077    0.9387    0.0000 C   0  0
    2.7610    2.3009    0.0000 C   0  0
    1.1780    2.2824    0.0000 N   0  0
    1.1780    3.7550    0.0000 C   0  0
    0.0000    4.5281    0.0000 C   0  0
   -1.4173    3.7550    0.0000 C   0  0
   -2.4849    4.3256    0.0000 C   0  0
   -3.4421    3.4237    0.0000 C   0  0
   -2.8347    2.2824    0.0000 C   0  0
   -3.6077    1.0124    0.0000 C   0  0
   -2.9083   -0.4418    0.0000 C   0  0
   -3.6814   -1.3437    0.0000 C   0  0
   -2.7242   -2.5954    0.0000 C   0  0
   -1.5094   -2.0248    0.0000 C   0  0
   -1.4910   -0.4602    0.0000 N   0  0
    0.0000    0.9756    0.0000 Mn  0  1
    1.2149   -0.4786    0.0000 N   0  5
   -1.4173    2.2824    0.0000 N   0  5
   -5.1067    1.0862    0.0000 C   0  0
   -6.0057   -0.1001    0.0000 N   0  3
   -5.5807   -1.5368    0.0000 C   0  0
   -6.6129   -2.6252    0.0000 C   0  0
   -7.4168    0.4086    0.0000 C   0  0
   -7.3690    1.9078    0.0000 C   0  0
   -5.9284    2.3257    0.0000 N   0  0
   -5.4130    3.7324    0.0000 C   0  0
   -6.3739    4.8842    0.0000 C   0  0
    0.0611    6.0276    0.0000 C   0  0
   -1.1041    6.9507    0.0000 N   0  3
   -2.5495    6.5565    0.0000 C   0  0
   -3.6156    7.6118    0.0000 C   0  0
   -0.5647    8.3504    0.0000 C   0  0
    0.9331    8.2699    0.0000 C   0  0
    1.3195    6.8205    0.0000 N   0  0
    2.7143    6.2736    0.0000 C   0  0
    3.8873    7.2084    0.0000 C   0  0
    2.5217    4.3256    0.0000 C   0  0
    3.2948    3.0555    0.0000 C   0  0
    5.1081    0.9730    0.0000 C   0  0
    5.9508    2.1979    0.0000 N   0  3
    5.4602    3.6135    0.0000 C   0  0
    6.4413    4.7482    0.0000 C   0  0
    7.3837    1.7541    0.0000 C   0  0
    7.4043    0.2542    0.0000 C   0  0
    5.9842   -0.2289    0.0000 N   0  0
    5.5327   -1.6574    0.0000 C   0  0
    6.5446   -2.7647    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14  8  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 15  1  0
 33 34  2  3
 34 30  1  0
 34 35  1  0
 35 22  1  0
 35 36  1  0
 36 16  1  0
 36 19  1  0
 35 37  1  0
 37 25  1  0
 37 28  1  0
 29 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 43 44  1  0
 44 38  1  0
 44 45  1  0
 45 46  1  0
 24 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  2  0
 52 53  1  0
 53 47  1  0
 53 54  1  0
 54 55  1  0
 23 56  1  0
 56 57  2  3
 57 21  1  0
 20 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 59 62  1  0
 62 63  2  0
 63 64  1  0
 64 58  1  0
 64 65  1  0
 65 66  1  0
M  CHG  8   1  -1   2  -1   3  -1   4  -1   5  -1   8   1  35   3  36  -1
M  CHG  4  37  -1  39   1  48   1  59   1
M  END
> <name>
CCI_2022

> <id>
31631

> <plate>
HYCPK24634

> <well>
L9

> <supplier_cmpd_name>
AEOL-10150 (pentachloride)

> <ctcr_id>
14204

> <supplier_cmpd_id>
HY-19416

> <smiles>
[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].CC[n+]1ccn(CC)c1C2=C3C=CC4=C(C5=[N]6C(=C(C7=CC=C8C(=C9C=CC2=[N]9[Mn+3]6([N-]34)[N-]78)c%10[n+](CC)ccn%10CC)c%11[n+](CC)ccn%11CC)C=C5)c%12[n+](CC)ccn%12CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19416,"AEOL-10150 (pentachloride)","AEOL-10150 (pentachloride)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
   10.3652    1.3243    0.0000 H   0  3
    7.8652    1.3243    0.0000 H   0  3
   -0.3643   -0.4795    0.0000 Cl  0  5
    0.0000    0.9756    0.0000 Fe  0  1
   -1.4910   -0.4602    0.0000 N   0  0
   -1.5094   -2.0248    0.0000 C   0  0
    0.0000   -2.8347    0.0000 C   0  0
    1.1964   -2.0432    0.0000 C   0  0
    2.4481   -2.5954    0.0000 C   0  0
    3.3500   -1.6198    0.0000 C   0  0
    4.8321   -1.8609    0.0000 C   0  0
    5.3649   -3.2630    0.0000 C   0  0
    2.8347   -0.4418    0.0000 C   0  0
    3.6077    0.9387    0.0000 C   0  0
    2.7610    2.3009    0.0000 C   0  0
    1.1780    2.2824    0.0000 N   0  0
    1.1780    3.7550    0.0000 C   0  0
    0.0000    4.5281    0.0000 C   0  0
   -1.4173    3.7550    0.0000 C   0  0
   -2.4849    4.3256    0.0000 C   0  0
   -2.6830    5.8125    0.0000 C   0  0
   -3.4421    3.4237    0.0000 C   0  0
   -2.8347    2.2824    0.0000 C   0  0
   -3.6077    1.0124    0.0000 C   0  0
   -2.9083   -0.4418    0.0000 C   0  0
   -3.6814   -1.3437    0.0000 C   0  0
   -2.7242   -2.5954    0.0000 C   0  0
   -3.0799   -4.0526    0.0000 C   0  0
   -5.1755   -1.2312    0.0000 C   0  0
   -6.0239   -2.4692    0.0000 C   0  0
   -7.5204   -2.3543    0.0000 C   0  0
   -8.3683   -3.5917    0.0000 O   0  0
   -8.1684   -1.0015    0.0000 O   0  5
   -1.4173    2.2824    0.0000 N   0  5
   -4.9225    3.6653    0.0000 C   0  0
   -5.4548    5.0685    0.0000 C   0  0
   -6.9361    5.3101    0.0000 C   0  0
   -7.4680    6.7126    0.0000 O   0  0
   -7.8850    4.1485    0.0000 O   0  5
    2.5217    4.3256    0.0000 C   0  0
    3.2948    3.0555    0.0000 C   0  0
    4.7939    3.0039    0.0000 C   0  0
    2.9789    5.7507    0.0000 C   0  0
    4.4447    6.0692    0.0000 C   0  0
    1.2149   -0.4786    0.0000 N   0  5
    2.7528   -4.0641    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  4  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25  5  1  0
 25 26  1  0
 26 27  2  3
 27  6  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 23 34  1  0
 34  4  1  0
 34 19  1  0
 22 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 17 40  1  0
 40 41  2  3
 41 15  1  0
 41 42  1  0
 40 43  1  0
 43 44  2  0
 13 45  1  0
 45  4  1  0
 45  8  1  0
  9 46  1  0
M  CHG  8   1   1   2   1   3  -1   4   3  33  -1  34  -1  39  -1  45  -1
M  END
> <name>
CCI_2022

> <id>
31632

> <plate>
HYCPK24641

> <well>
J3

> <supplier_cmpd_name>
Hemin

> <ctcr_id>
15322

> <supplier_cmpd_id>
HY-19424

> <smiles>
[H+].[H+].[Cl-][Fe+3]123[N]4=C5C=C6C(=C(C=C)C(=CC7=[N]1C(=CC8=C(C)C(=C(C=C4C(=C5C)CCC(=O)[O-])[N-]28)CCC(=O)[O-])C(=C7C)C=C)[N-]36)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hemin chloride",HY-19424,Hemin,Hemin}

> <pdid>

> <targets>
{Autophagy,Ferroptosis,Mitophagy}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    4.2790   -2.2724    0.0000 Cl  0  0
  -11.8654    2.7599    0.0000 O   0  0
  -11.6244    1.2794    0.0000 C   0  0
  -10.2213    0.7466    0.0000 C   0  0
   -9.9802   -0.7347    0.0000 C   0  0
   -8.5771   -1.2675    0.0000 N   0  0
   -8.3361   -2.7488    0.0000 C   0  0
   -6.9330   -3.2816    0.0000 C   0  0
   -6.6919   -4.7629    0.0000 C   0  0
   -5.2888   -5.2957    0.0000 C   0  0
   -5.0457   -6.7759    0.0000 C   0  0
   -3.6423   -7.3055    0.0000 C   0  0
   -2.4820   -6.3549    0.0000 C   0  0
   -1.0786   -6.8845    0.0000 Cl  0  0
   -2.7250   -4.8746    0.0000 C   0  0
   -4.1285   -4.3451    0.0000 C   0  0
   -1.5659   -3.9212    0.0000 C   0  0
   -0.1616   -4.4484    0.0000 O   0  0
   -1.8112   -2.4405    0.0000 N   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 29 21  1  0
 25 30  1  0
 30 21  1  0
M  END
> <name>
CCI_2022

> <id>
31633

> <plate>
HYCPK24644

> <well>
M20

> <supplier_cmpd_name>
AZD9056 (hydrochloride)

> <ctcr_id>
15721

> <supplier_cmpd_id>
HY-19427A

> <smiles>
Cl.OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19427A,"AZD9056 (hydrochloride)","AZD9056 (hydrochloride)"}

> <pdid>
PD048035

> <targets>
{P2X Receptor}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 S   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 O   0  0
   -9.0964   -0.7636    0.0000 C   0  0
   -5.2060    2.9940    0.0000 C   0  0
   -6.5074    3.7399    0.0000 O   0  0
   -3.9096    3.7485    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
CCI_2022

> <id>
31634

> <plate>
HYCPK24634

> <well>
L11

> <supplier_cmpd_name>
Esonarimod

> <ctcr_id>
12710

> <supplier_cmpd_id>
HY-19440

> <smiles>
CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antirheumatic drug"}

> <synonyms>
{Esonarimod,101973-77-7,101973777,KE-298,KE298,"Esonarimod KE-298","Esonarimod KE298","2-Acetylthiomethyl-3-(4-methylbenzoyl)propionic acid","2Acetylthiomethyl3(4methylbenzoyl)propionic acid",NCGC0018
2987-01,NCGC0018298701,"Benzenebutanoic acid, alpha-((acetylthio)methyl)-4-methyl-gamma-oxo-","Benzenebutanoic acid, alpha((acetylthio)methyl)4methylgammaoxo","Esonarimod (INN)","Esonarimod (JAN/INN)"
,Esonarimo,T4279}

> <pdid>
PD014747

> <targets>
{IL-1,Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{127998}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6592   -2.9479    0.0000 C   0  0
   -4.3076   -4.2888    0.0000 C   0  0
   -5.7337   -3.8238    0.0000 C   0  0
   -5.6625   -1.8317    0.0000 O   0  0
   -7.1310   -2.1414    0.0000 C   0  0
   -8.1342   -1.0252    0.0000 P   0  0
   -9.6019   -1.3348    0.0000 O   0  0
   -9.1363    0.0909    0.0000 O   0  0
   -7.6689    0.4008    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  8 19  1  0
 19  5  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
CCI_2022

> <id>
31635

> <plate>
HYCPK24636

> <well>
H19

> <supplier_cmpd_name>
Besifovir

> <ctcr_id>
14535

> <supplier_cmpd_id>
HY-19447

> <smiles>
Nc1ncc2ncn(CC3(CC3)OCP(=O)(O)O)c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LB80331,HY-19447,Besifovir,Besifovir}

> <pdid>
PD125839

> <targets>
{HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   15.3017   -3.0709    0.0000 F   0  0
   13.8017   -3.0761    0.0000 C   0  0
   13.0471   -1.7797    0.0000 C   0  0
   11.5471   -1.7850    0.0000 C   0  0
   10.8016   -3.0866    0.0000 C   0  0
   11.5562   -4.3830    0.0000 C   0  0
   13.0562   -4.3778    0.0000 C   0  0
    9.3008   -3.0949    0.0000 C   0  0
    8.5440   -1.7998    0.0000 O   0  0
    8.5568   -4.3983    0.0000 C   0  0
    7.0560   -4.4066    0.0000 N   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 16  1  0
 24 25  2  0
 14 26  1  0
 26 27  1  0
 27 11  1  0
M  END
> <name>
CCI_2022

> <id>
31636

> <plate>
HYCPK24637

> <well>
G18

> <supplier_cmpd_name>
Roluperidone

> <ctcr_id>
14687

> <supplier_cmpd_id>
HY-19469

> <smiles>
Fc1ccc(cc1)C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CYR-101,MIN-101,MT-210,HY-19469,Roluperidone,Roluperidone}

> <pdid>
PD058259

> <targets>
{5-HT Receptor,Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 F   0  0
    7.7833   -9.0169    0.0000 F   0  0
    7.7858   -7.5171    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  2  0
 25 27  1  0
M  CHG  2  25   1  27  -1
M  END
> <name>
CCI_2022

> <id>
31637

> <plate>
HYCPK24634

> <well>
L13

> <supplier_cmpd_name>
Topilutamide

> <ctcr_id>
14195

> <supplier_cmpd_id>
HY-19470

> <smiles>
CC(O)(CNC(=O)C(F)(F)F)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BP766,Fluridil,HY-19470,Topilutamide,Topilutamide}

> <pdid>
PD101024

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
   -0.6262    6.0033    0.0000 C   0  0
   -1.9298    5.2612    0.0000 O   0  0
   -1.9400    3.7600    0.0000 C   0  0  2  0  0  0
   -0.6200    3.0100    0.0000 C   0  0
    0.6900    3.7600    0.0000 C   0  0
    1.9800    3.0100    0.0000 C   0  0
    3.3400    3.7500    0.0000 C   0  0
    3.3612    5.2498    0.0000 C   0  0
    4.6300    3.0000    0.0000 C   0  0
    4.9500    1.3900    0.0000 C   0  0
    6.4400    0.9200    0.0000 C   0  0
    6.7800   -0.6400    0.0000 C   0  0
    8.2093   -1.0939    0.0000 O   0  0
    9.3178   -0.0834    0.0000 C   0  0
    5.5700   -1.7200    0.0000 C   0  0
    5.8568   -3.1923    0.0000 Cl  0  0
    4.0900   -1.1900    0.0000 C   0  0
    3.7900    0.4000    0.0000 C   0  0
    3.3700   -2.4900    0.0000 N   0  0
    4.2438   -3.7092    0.0000 C   0  0
    1.8200   -2.7700    0.0000 C   0  0
    1.3883   -4.2065    0.0000 O   0  0
    0.7000   -1.7000    0.0000 C   0  0
   -0.7300   -2.1700    0.0000 C   0  0  2  0  0  0
   -1.0609   -3.6331    0.0000 O   0  0
   -1.8400   -1.1100    0.0000 C   0  0  2  0  0  0
   -0.7916   -0.0372    0.0000 C   0  0
   -2.9500    0.0000    0.0000 O   0  0
   -3.2900   -1.5700    0.0000 C   0  0  1  0  0  0
   -4.5900   -0.8000    0.0000 C   0  0  2  0  0  0
   -5.8932   -1.5427    0.0000 C   0  0
   -4.5900    0.7600    0.0000 C   0  0  2  0  0  0
   -3.2700    1.4700    0.0000 C   0  0
   -3.2500    3.0500    0.0000 C   0  0  2  0  0  0
   -3.2350    4.5499    0.0000 O   0  0
   -4.5700    3.8000    0.0000 N   0  0
   -5.9000    3.0700    0.0000 C   0  0
   -7.1909    3.8340    0.0000 O   0  0
   -5.9000    1.5100    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 10  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 26 28  1  0
 29 28  1  1
 29 26  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 33 34  1  0
 34  3  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 32  1  0
M  END
> <name>
CCI_2022

> <id>
31638

> <plate>
HYCPK24642

> <well>
J16

> <supplier_cmpd_name>
Maytansinol

> <ctcr_id>
15436

> <supplier_cmpd_id>
HY-19474

> <smiles>
CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ansamitocin P-0",HY-19474,Maytansinol,Maytansinol}

> <pdid>
PD063552

> <targets>
{ADC Cytotoxin,Apoptosis,Microtubule/Tubulin}

> <classes>
{Antibody-drug Conjugate/ADC Related,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 38  0  0  0  0            999 V2000
    7.6894    1.4930    0.0000 *   0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8926   -3.7566    0.0000 O   0  5
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -5.1997    5.9996    0.0000 F   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.5995    7.5021    0.0000 O   0  0
   -1.2992    8.2514    0.0000 C   0  0
   -1.2949    9.7515    0.0000 C   0  0
    0.0063   10.4978    0.0000 C   0  0
    1.3032    9.7441    0.0000 C   0  0
    2.6043   10.4905    0.0000 Cl  0  0
    1.2990    8.2441    0.0000 C   0  0
   -0.0022    7.4978    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -0.0036    6.0029    0.0000 F   0  0
   -1.3012    3.7521    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
 26 35  1  0
 35 36  1  0
 35 37  2  0
 37 22  1  0
M  CHG  1  18  -1
A    1
0.5Mg\S2\n+
M  END
> <name>
CCI_2022

> <id>
31639

> <plate>
HYCPK24633

> <well>
H17

> <supplier_cmpd_name>
XL-784

> <ctcr_id>
13965

> <supplier_cmpd_id>
HY-19485

> <smiles>
['0.5Mg\S2\n+'].COCCOC(=O)N1CCN(C(C1)C(=O)N[O-])S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19485,XL-784,XL-784}

> <pdid>

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0098    0.0000 C   0  0
   -6.4804   -3.7665    0.0000 N   0  0
   -6.4728   -5.2665    0.0000 C   0  0
   -7.7680   -6.0230    0.0000 O   0  0
   -5.1700   -6.0099    0.0000 C   0  0
   -3.8748   -5.2534    0.0000 C   0  0
   -3.8823   -3.7534    0.0000 N   0  0
   -2.5713   -5.9972    0.0000 C   0  0
   -2.4236   -7.4771    0.0000 C   0  0
   -0.9543   -7.7792    0.0000 C   0  0
   -0.2130   -6.4752    0.0000 C   0  0
   -1.2240   -5.3672    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
M  END
> <name>
CCI_2022

> <id>
31640

> <plate>
HYCPK24636

> <well>
J5

> <supplier_cmpd_name>
Ribocil

> <ctcr_id>
14554

> <supplier_cmpd_id>
HY-19487

> <smiles>
CNc1ncc(CN2CCCC(C2)C3=NC(=O)C=C(N3)c4cccs4)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19487,Ribocil,Ribocil}

> <pdid>
PD101021

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0  1  0  0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  2  0  0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
    2.5880   -4.1210    0.0000 N   0  0
    1.8360   -5.4191    0.0000 C   0  0
    2.5839   -6.7193    0.0000 C   0  0
    4.0839   -6.7217    0.0000 S   0  0
    3.3014   -8.0015    0.0000 O   0  0
    5.5836   -6.6889    0.0000 O   0  0
    4.8360   -5.4239    0.0000 C   0  0
    4.0880   -4.1236    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 16 15  1  1
 16  2  1  0
 16 17  1  0
 17  5  1  0
 17 10  1  0
 17 18  1  6
 18 19  1  0
 19 12  1  0
  8 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 20  1  0
M  END
> <name>
CCI_2022

> <id>
31641

> <plate>
HYCPK24636

> <well>
J9

> <supplier_cmpd_name>
Artemisone

> <ctcr_id>
14558

> <supplier_cmpd_id>
HY-19502

> <smiles>
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)N5CCS(=O)(=O)CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Artemifone,"BAY 44-9585",HY-19502,Artemisone,Artemisone}

> <pdid>
PD101012

> <targets>
{CMV,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    3.3031   -3.1008    0.0000 F   0  0
    1.8032   -3.1233    0.0000 C   0  0
    1.0340   -4.4110    0.0000 F   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5547    1.9864    0.0000 C   0  0
   -9.0547    1.9864    0.0000 C   0  0
   -9.8047    3.2855    0.0000 C   0  0
   -9.0547    4.5845    0.0000 C   0  0
   -7.5547    4.5845    0.0000 C   0  0
   -6.8047    3.2855    0.0000 C   0  0
   -5.3382    2.9741    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 15  1  0
M  END
> <name>
CCI_2022

> <id>
31642

> <plate>
HYCPK24637

> <well>
D5

> <supplier_cmpd_name>
AVE3085

> <ctcr_id>
14659

> <supplier_cmpd_id>
HY-19504

> <smiles>
FC1(F)Oc2ccc(cc2O1)C(=O)NC3Cc4ccccc4C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19504,AVE3085,AVE3085}

> <pdid>
PD101010

> <targets>
{NO Synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    8.2992  -10.5861    0.0000 C   0  0
    7.7933   -9.1740    0.0000 C   0  0
    8.7636   -8.0301    0.0000 C   0  0
    6.3168   -8.9050    0.0000 O   0  0
    5.8106   -7.4921    0.0000 C   0  0
    6.7829   -6.3499    0.0000 N   0  0
    6.2798   -4.9368    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    3.3629   -8.3634    0.0000 Cl  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -6.3509   -2.2515    0.0000 C   0  0
   -7.3538   -3.3681    0.0000 C   0  0
   -8.8216   -3.0590    0.0000 O   0  0
   -6.8880   -4.7940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <name>
CCI_2022

> <id>
31643

> <plate>
HYCPK24639

> <well>
D12

> <supplier_cmpd_name>
GSK2018682

> <ctcr_id>
14975

> <supplier_cmpd_id>
HY-19511

> <smiles>
CC(C)Oc1ncc(cc1Cl)c2onc(n2)c3cccc4c3ccn4CCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19511,GSK2018682,GSK2018682}

> <pdid>
PD058750

> <targets>
{LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  1  0            999 V2000
   10.2998   -0.0045    0.0000 Na  0  3
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7543    0.0000 C   0  0
    3.9015    0.7457    0.0000 O   0  0
    5.1978   -1.5065    0.0000 N   0  5
    6.4990   -0.7587    0.0000 S   0  0
    7.7970   -1.5104    0.0000 O   0  0
    6.5015    0.7413    0.0000 O   0  0
    7.7992   -0.0106    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 F   0  0
   -5.2029    2.9932    0.0000 F   0  0
   -6.5006    2.2411    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
M  CHG  2   1   1   6  -1
M  END
> <name>
CCI_2022

> <id>
31644

> <plate>
HYCPK24637

> <well>
D11

> <supplier_cmpd_name>
Ladarixin (sodium)

> <ctcr_id>
14651

> <supplier_cmpd_id>
HY-19519A

> <smiles>
[Na+].C[C@@H](C(=O)[N-]S(=O)(=O)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DF 2156A",HY-19519A,"Ladarixin (sodium)","Ladarixin (sodium)"}

> <pdid>

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    7.7952   -3.0210    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    5.1959   -3.0115    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 S   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    5.1748  -12.0126    0.0000 O   0  0
    6.4730  -12.7657    0.0000 C   0  0
    6.4709  -14.2665    0.0000 C   0  0
    5.1706  -15.0143    0.0000 O   0  0
    7.7691  -15.0196    0.0000 O   0  0
    7.7670  -16.5196    0.0000 Na  0  0
    3.8804   -9.7573    0.0000 C   0  0
    2.5788  -10.5028    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 29 31  2  0
 31 19  1  0
M  END
> <name>
CCI_2022

> <id>
31645

> <plate>
HYCPK24638

> <well>
G12

> <supplier_cmpd_name>
Seladelpar sodium salt

> <ctcr_id>
14841

> <supplier_cmpd_id>
HY-19522A

> <smiles>
CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(=O)O[Na])c(C)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MBX-8025 sodium salt","RWJ-800025 sodium salt",HY-19522A,"Seladelpar sodium salt","Seladelpar sodium salt"}

> <pdid>

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 N   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 N   0  0
   -5.2094    7.4998    0.0000 O   0  0
   -6.5117    8.2457    0.0000 C   0  0
   -6.5179    9.7465    0.0000 C   0  0
   -7.8195   10.4920    0.0000 O   0  0
   -2.6060    6.0074    0.0000 O   0  0
   -2.6113    7.5083    0.0000 C   0  0
   -1.3164    8.2655    0.0000 C   0  0
   -1.3247    9.7655    0.0000 C   0  0
   -2.6279   10.5083    0.0000 C   0  0
   -3.9228    9.7511    0.0000 C   0  0
   -3.9145    8.2512    0.0000 C   0  0
   -0.0307   10.5258    0.0000 O   0  0
   -0.0411   12.0257    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31646

> <plate>
HYCPK24639

> <well>
B22

> <supplier_cmpd_name>
Ro 46-2005

> <ctcr_id>
13504

> <supplier_cmpd_id>
HY-19529

> <smiles>
CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1c(c(ncn1)OCCO)Oc1cc(ccc1)OC

> <pd_targets>
{EDNRB,EDNRA}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Endothelin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Endothelin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"O 46200",150725-87-4,150725874,"Ro 46-2005","Ro 462005",Ro-46-2005,Ro462005,RO462005,ro46-2005,ro462005,CHEMBL115951,ACMC-20n61p,ACMC20n61p,SCHEMBL2678965,DTXSID80164598,BCP17756,ZINC1535471,BDBM501
05015,ZB0030,AKOS030526571,CS-5282,CS5282,AK547432,BS-15473,BS15473,HY-19529,HY19529,DB-090325,DB090325,L008404,T3194}

> <pdid>
PD056481

> <targets>
{ET-A,ET-B,Endothelin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{122044}

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    9.3277   -8.0863    0.0000 C   0  0
    9.9467   -6.7200    0.0000 C   0  0
   11.4395   -6.5734    0.0000 C   0  0
    9.0732   -5.4995    0.0000 N   0  0
    9.6903   -4.1323    0.0000 C   0  0
    8.8147   -2.9144    0.0000 C   0  0
    7.3221   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
    2.7204    5.7187    0.0000 N   0  0
    3.6041    4.5066    0.0000 C   0  0
    2.7243    3.2917    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    6.7051   -4.4308    0.0000 C   0  0
    7.5807   -5.6488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  1  0
 22 18  2  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 23  1  0
 31 27  2  0
  7 32  1  0
 32 33  1  0
 33  4  1  0
M  END
> <name>
CCI_2022

> <id>
31647

> <plate>
HYCPK24644

> <well>
N10

> <supplier_cmpd_name>
Nemiralisib

> <ctcr_id>
15725

> <supplier_cmpd_id>
HY-19535A

> <smiles>
CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GSK2269557 (free base)",HY-19535A,Nemiralisib,Nemiralisib}

> <pdid>
PD053924

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 C   0  0
   -7.7945   -3.0112    0.0000 C   0  0
   -9.0912   -3.7653    0.0000 N   0  0
   -9.0864   -5.2653    0.0000 C   0  0
   -7.7850   -6.0112    0.0000 C   0  0
   -6.4883   -5.2571    0.0000 N   0  0
   -7.7802   -7.5112    0.0000 C   0  0
   -3.9015    0.7475    0.0000 Cl  0  0
    3.8963    3.7531    0.0000 N   0  0
    3.8941    5.2539    0.0000 C   0  0
    5.1923    6.0070    0.0000 C   0  0
    5.1902    7.5079    0.0000 C   0  0
    6.4866    8.2625    0.0000 C   0  0
    6.4814    9.7625    0.0000 C   0  0
    5.1797   10.5079    0.0000 N   0  0
    3.8833    9.7534    0.0000 C   0  0
    3.8885    8.2535    0.0000 C   0  0
    5.1745   12.0079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 15 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
31648

> <plate>
HYCPK24642

> <well>
F8

> <supplier_cmpd_name>
FRAX1036

> <ctcr_id>
12965

> <supplier_cmpd_id>
HY-19538

> <smiles>
CCn1c2nc(ncc2cc(c1=O)c1c(cc(cc1)c1cncc(n1)C)Cl)NCCC1CCN(CC1)C

> <pd_targets>
{PAK1,PAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","PAKA subfamily"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Nervous system development","Infectious disease","Axon guidance","HIV Infection","EPH-Ephrin signaling","Host Interactions of HIV factors","EPHB-mediated forward sign
aling","The role of Nef in HIV-1 replication and disease pathogenesis","Nef and signal transduction"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FRAX1036,1432908-05-8,1432908058,FRAX-1036,CHEMBL3770186,SCHEMBL14928919,"FRAX 1036",BCP20209,EX-A2370,EXA2370,BDBM50148931,s7989,ZINC205502630,CS-5585,CS5585,AK547383,BS-15386,BS15386,HY-19538,HY195
38,J3.561.012J,Q27455582,T6839}

> <pdid>
PD043714

> <targets>
{PAK1,PAK2,PAK4,PAK}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{71557891}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    5.0517   -2.4936    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -4.1081    0.5621    0.0000 O   0  0
   -5.5918    0.3357    0.0000 C   0  0
   -6.5304    1.5068    0.0000 C   0  0  1  0  0  0
   -8.0136    1.2826    0.0000 C   0  0
   -8.9493    2.4550    0.0000 C   0  0
   -8.4019    3.8515    0.0000 C   0  0
   -6.9188    4.0757    0.0000 N   0  0
   -6.3714    5.4723    0.0000 C   0  0
   -5.9830    2.9034    0.0000 C   0  0
   -3.3305   -4.5751    0.0000 C   0  0
   -2.3972   -5.7494    0.0000 C   0  0
   -2.9474   -7.1448    0.0000 C   0  0
   -4.4310   -7.3661    0.0000 C   0  0
   -4.9787   -8.7634    0.0000 O   0  0
   -4.0436   -9.9363    0.0000 C   0  0
   -5.3644   -6.1918    0.0000 C   0  0
   -6.8492   -6.4101    0.0000 O   0  0
   -7.7809   -5.2346    0.0000 C   0  0
   -4.8141   -4.7964    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 13 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 25  1  0
M  END
> <name>
CCI_2022

> <id>
31649

> <plate>
HYCPK24642

> <well>
K21

> <supplier_cmpd_name>
I-CBP112

> <ctcr_id>
16151

> <supplier_cmpd_id>
HY-19541

> <smiles>
CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]3CCCN(C)C3)c4ccc(OC)c(OC)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19541,I-CBP112,I-CBP112}

> <pdid>
PD000009

> <targets>
{Epigenetic Reader Domain,Histone Acetyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    1.5200    5.9007    0.0000 C   0  0
    2.2672    4.6001    0.0000 O   0  0
    1.5148    3.3015    0.0000 C   0  0
    0.0148    3.3042    0.0000 O   0  0
    2.2900    2.0000    0.0000 C   0  0
    0.9600    1.8100    0.0000 O   0  0
    0.3700    0.7400    0.0000 C   0  0
    0.9500   -0.3200    0.0000 C   0  0
    0.9500   -1.8700    0.0000 C   0  0
   -0.4000   -2.6500    0.0000 C   0  0
   -1.7400   -1.8700    0.0000 C   0  0
   -3.0900   -2.6500    0.0000 C   0  0
   -4.4400   -1.8700    0.0000 C   0  0
   -5.7392   -2.6198    0.0000 O   0  0
   -4.4400   -0.3200    0.0000 C   0  0
   -5.7371    0.4334    0.0000 O   0  0
   -3.0900    0.4500    0.0000 C   0  0
   -1.7400   -0.3200    0.0000 C   0  0
   -1.7424    1.1800    0.0000 C   0  0
   -0.4000    0.4500    0.0000 C   0  0
   -0.4000    2.0000    0.0000 C   0  0
   -1.6992    2.7498    0.0000 O   0  0
    0.9500    2.7800    0.0000 C   0  0
    0.9524    4.2800    0.0000 O   0  0
   -3.0900   -4.1500    0.0000 C   0  0
    2.2900   -2.6500    0.0000 O   0  0
    3.6400   -1.8700    0.0000 C   0  0
    4.9392   -2.6198    0.0000 O   0  0
    3.6400   -0.3200    0.0000 C   0  0
    4.9394    0.4299    0.0000 O   0  0
    6.2395   -0.3199    0.0000 C   0  0
    6.2397   -1.8199    0.0000 O   0  0
    7.5394    0.4303    0.0000 C   0  0
    8.8395   -0.3195    0.0000 C   0  0
   10.1386    0.4303    0.0000 C   0  0
    8.8397   -1.8195    0.0000 C   0  0
    2.2900    0.4500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 11  1  0
 18 19  1  0
 18 20  1  0
 20  8  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23  5  1  0
 23 24  1  0
 12 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 29 37  1  0
 37  5  1  0
 37  8  1  0
M  END
> <name>
CCI_2022

> <id>
31650

> <plate>
HYCPK24643

> <well>
C11

> <supplier_cmpd_name>
Brusatol

> <ctcr_id>
6557

> <supplier_cmpd_id>
HY-19543

> <smiles>
COC(=O)C12OCC34C(CC5C(=C(O)C(=O)CC5(C)C3C(O)C1O)C)OC(=O)C(OC(=O)C=C(C)C)C24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC172924,SMR001565631,14907-98-3,14907983,"14907 98 3",cid_299645,cid299645,cid-299645,"cid 299645",CHEMBL1702665,BDBM93927,NSC-172924,"NSC 172924",NCI60_001399,NCI60001399,NCI60-001399,"NCI60 00139
9",FT-0697720,FT0697720,"FT 0697720",BRUSATOL}

> <pdid>
PD011816

> <targets>
{Ferroptosis,Keap1-Nrf2}

> <classes>
{Apoptosis,NF-ºB}

> <pubchem_cids>
{299645}

$$$$
CCI_2022
  SciTegic11012413012D

 66 68  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2623   -2.2496    0.0000 O   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.7502   -0.4571    0.0000 C   0  0
   -3.7143   -1.6063    0.0000 O   0  0
   -3.7154    0.6922    0.0000 C   0  0
   -3.2025    2.1018    0.0000 O   0  0
   -5.1935    0.4319    0.0000 N   0  0
   -5.7040   -0.9787    0.0000 C   0  0
   -7.1808   -1.2418    0.0000 C   0  0
   -8.1470   -0.0945    0.0000 C   0  0
   -7.6366    1.3160    0.0000 C   0  0
   -6.1599    1.5791    0.0000 C   0  0  1  0  0  0
   -5.6463    2.9893    0.0000 C   0  0
   -6.6106    4.1383    0.0000 O   0  0
   -4.1684    3.2506    0.0000 O   0  0
   -3.6550    4.6601    0.0000 Na  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0  1  0  0  0
    9.0819   -9.7710    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0  1  0  0  0
   10.3780  -12.0249    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    7.7751  -15.0212    0.0000 O   0  0
   10.3737  -15.0265    0.0000 C   0  0  2  0  0  0
   11.6732  -14.2757    0.0000 O   0  0
   11.6737  -12.7757    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0  2  0  0  0
    9.0712  -17.2751    0.0000 O   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0  1  0  0  0
   14.2662  -18.7866    0.0000 C   0  0
   12.9637  -21.0352    0.0000 C   0  0
   11.6634  -21.7829    0.0000 O   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2598  -23.2891    0.0000 C   0  0
   15.5580  -24.0422    0.0000 C   0  0  2  0  0  0
   16.8583  -23.2944    0.0000 C   0  0
   15.5558  -25.5430    0.0000 C   0  0
   16.8540  -26.2961    0.0000 C   0  0  2  0  0  0
   16.8541  -27.7961    0.0000 C   0  0
   18.1531  -28.5461    0.0000 C   0  0
   19.4522  -27.7961    0.0000 C   0  0  1  0  0  0
   20.7512  -28.5462    0.0000 O   0  0
   19.4522  -26.2961    0.0000 C   0  0  1  0  0  0
   18.1532  -25.5461    0.0000 C   0  0
   20.7535  -25.5484    0.0000 O   0  0
   22.0515  -26.3003    0.0000 C   0  0
   12.9701  -16.5327    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12  5  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  6
 41 42  1  0
 40 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  6
 53 55  1  0
 56 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  6
 59 61  1  0
 61 62  1  0
 62 56  1  0
 61 63  1  1
 63 64  1  0
 45 65  1  0
 27 66  1  0
M  END
> <name>
CCI_2022

> <id>
31651

> <plate>
HYCPK24634

> <well>
L15

> <supplier_cmpd_name>
Seco Rapamycin (sodium salt)

> <ctcr_id>
14196

> <supplier_cmpd_id>
HY-19555A

> <smiles>
CO[C@@H](C[C@@H]1CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[Na])\C(=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)\C(=C\[C@@H](C)C(=O)\C=C\[C@H](C)C[C@@H]3CC[C@@H](O)[C@@H](C3)OC)\C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Secorapamycin A monosodium",HY-19555A,"Seco Rapamycin (sodium salt)","Seco Rapamycin (sodium salt)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 N   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6035   -5.9971    0.0000 C   0  0
    2.6084   -7.4972    0.0000 C   0  0
    3.9098   -8.2430    0.0000 N   0  0
    5.2064   -7.4889    0.0000 C   0  0
    5.2017   -5.9889    0.0000 C   0  0
    3.9002   -5.2430    0.0000 C   0  0
    6.5078   -8.2348    0.0000 N   0  0
   -2.5981   -3.0050    0.0000 N   0  0
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  8 20  1  0
  3 21  1  0
M  END
> <name>
CCI_2022

> <id>
31652

> <plate>
HYCPK24644

> <well>
L15

> <supplier_cmpd_name>
PF-06260933

> <ctcr_id>
12364

> <supplier_cmpd_id>
HY-19562

> <smiles>
c1cc(ccc1c1c(ncc(c1)c1cnc(cc1)N)N)Cl

> <pd_targets>
{CYP1A2,MAP4K4,TNIK,MINK1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Cytochrome P450",Kinase,"Voltage-gated ion channel","Cytochrome P450 family 1","Protein Kinase","Potassium channels","Cytochrome P450 family 1A","STE protein kinase group","Volt
age-gated potassium channel","Cytochrome P450 1A1","STE protein kinase STE20 family","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","CYP1 family","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Potassium channels","S
TE20 family","Voltage-gated potassium channels","MSN subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Muscle contraction","Biological oxidations","Cellular responses to stress","Cardiac conduction","Phase I - Functionalization of compounds","Cellul
ar Senescence","Phase 3 - rapid repolarisation","Cytochrome P450 - arranged by substrate type","Oxidative Stress Induced Senescence",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated
 by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F626093,1811510-56-1,1811510561,PF-06260933,PF06260933,PF-6260933,PF6260933,"5-(4-Chlorophenyl)-(3,3')bipyridinyl-6,6'-diamine","5(4Chlorophenyl)(3,3')bipyridinyl6,6'diamine",CHEMBL3754515,"1811510-5
6-1 (free base)","1811510561 (free base)","5-(4-Chlorophenyl)-(3,3'-bipyridine)-6,6'-diamine","5(4Chlorophenyl)(3,3'bipyridine)6,6'diamine",5-(6-aminopyridin-3-yl)-3-(4-chlorophenyl)pyridin-2-amine,5(
6aminopyridin3yl)3(4chlorophenyl)pyridin2amine,TQR12,T4221}

> <pdid>
PD069405

> <targets>
{MAP4K4 for Cell,MAP4K4 for Kinase,MAP4K}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{118701008}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 S   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 S   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 O   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
31653

> <plate>
HYCPK24645

> <well>
N3

> <supplier_cmpd_name>
JX06

> <ctcr_id>
15843

> <supplier_cmpd_id>
HY-19564

> <smiles>
S=C(SSC(=S)N1CCOCC1)N2CCOCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19564,JX06,JX06}

> <pdid>
PD079933

> <targets>
{Apoptosis,PDHK}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17  7  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
31654

> <plate>
HYCPK24644

> <well>
F4

> <supplier_cmpd_name>
NQDI-1

> <ctcr_id>
11956

> <supplier_cmpd_id>
HY-19566

> <smiles>
CCOC(=O)c1c2c3ccccc3c(=O)c3c2c(ccc3)[nH]c1=O

> <pd_targets>
{MAP3K5,GSTM1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","STE protein kinase group","STE protein kinase STE11 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE11 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cellular responses to stress","Biological oxidations","Cellular Senescence","Phase II - Conjugation of compounds","Oxidative Stress Induced Senesc
ence","Glutathione conjugation"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"caspase inhibitor"}

> <synonyms>
{QDI,NQDI-1,NQDI1,175026-96-7,175026967,"NQDI 1","ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho(1,2,3-de)quinoline-1-carboxylate","ethyl 2,7dioxo2,7dihydro3Hnaphtho(1,2,3de)quinoline1carboxylate",MLS00071585
1,CHEMBL1345690,SMR000277368,"ethyl 2,7-dioxo-3,7-dihydro-2H-naphtho(1,2,3-de)quinoline-1-carboxylate","ethyl 2,7dioxo3,7dihydro2Hnaphtho(1,2,3de)quinoline1carboxylate","Ethyl 2",7-dioxo-2,7dioxo2,7-d
ihydro-3H-,7dihydro3H,T3101}

> <pdid>
PD012255

> <targets>
{ASK1,MAP3K5,Apoptosis,MAP3K}

> <classes>
{Apoptosis,MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{5522952}

$$$$
CCI_2022
  SciTegic11012413012D

 24 28  0  0  1  0            999 V2000
   -0.7251   -0.7645    0.0000 N   0  0
   -0.5124   -2.2493    0.0000 C   0  0
    0.8800   -2.8071    0.0000 O   0  0
   -1.6929   -3.1761    0.0000 C   0  0
   -1.4776   -4.6606    0.0000 C   0  0
   -2.6555   -5.5893    0.0000 N   0  0
   -4.0488   -5.0335    0.0000 C   0  0
   -5.3932   -5.6969    0.0000 N   0  0
   -6.4400   -4.6225    0.0000 C   0  0
   -5.7416   -3.2950    0.0000 C   0  0
   -4.2641   -3.5491    0.0000 C   0  0
   -3.0862   -2.6203    0.0000 C   0  0
   -3.2987   -1.1346    0.0000 N   0  0
   -2.1284   -0.2145    0.0000 C   0  0  2  0  0  0
   -1.1714    0.9899    0.0000 C   0  0  2  0  0  0
   -1.1714    2.6233    0.0000 C   0  0
    0.1155    2.9863    0.0000 C   0  0  2  0  0  0
   -0.9734    1.9964    0.0000 C   0  0
   -0.9239    0.3135    0.0000 C   0  0  1  0  0  0
    0.5445   -0.2145    0.0000 C   0  0
    1.5179    0.9899    0.0000 C   0  0  1  0  0  0
    3.0105    1.1392    0.0000 O   0  0
    1.5179    2.5244    0.0000 C   0  0
    0.3300    0.4290    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  6
 17 16  1  1
 17 18  1  0
 19 18  1  1
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 17  1  0
 21 24  1  0
 24 15  1  0
M  END
> <name>
CCI_2022

> <id>
31655

> <plate>
HYCPK24645

> <well>
O6

> <supplier_cmpd_name>
Peficitinib

> <ctcr_id>
15855

> <supplier_cmpd_id>
HY-19568

> <smiles>
NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3[C@@H]4C[C@@H]5C[C@H]3C[C@@](O)(C5)C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ASP015K,JNJ-54781532,HY-19568,Peficitinib,Peficitinib}

> <pdid>
PD021512

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5800    0.0304    0.0000 C   0  0
   -1.2638   -2.2496    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -5.2096    5.9863    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -7.8153    7.4732    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -3.9220    8.2429    0.0000 O   0  0
   -9.1187    8.2170    0.0000 C   0  0
  -10.4680    7.5913    0.0000 C   0  0
  -11.4755    8.7026    0.0000 N   0  0
  -10.7300   10.0042    0.0000 N   0  0
   -9.2617    9.6974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10  2  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <name>
CCI_2022

> <id>
31656

> <plate>
HYCPK24644

> <well>
I4

> <supplier_cmpd_name>
Branaplam

> <ctcr_id>
11992

> <supplier_cmpd_id>
HY-19620

> <smiles>
CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4cnnc4

> <pd_targets>
{GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{SMN1}

> <broad_moa>
{"survival motor neuron protein modulator"}

> <synonyms>
{Branaplam,LMI070,1562338-42-4,1562338424,LMI-070,NVS-SM1,NVSSM1,"Branaplam free base",UNII-P12R69543A,UNIIP12R69543A,"1562338-42-4 (free base)","1562338424 (free base)",P12R69543A,"Branaplam (INN)","
Branaplam (LMI070)",CHEMBL4290141,"LMI070 (NVS-SM1)","LMI070 (NVSSM1)",SCHEMBL15475826,BCP19909,BDBM50465914,MFCD29472288,T4641,"LMI 070"}

> <pdid>
PD013401

> <targets>
{Others,DNA/RNA Synthesis,Potassium Channel}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{135565042}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    7.7884    1.5181    0.0000 C   0  0
    7.7988   -1.4819    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 26  1  0
M  END
> <name>
CCI_2022

> <id>
31657

> <plate>
HYCPK24639

> <well>
A22

> <supplier_cmpd_name>
NVP-ACC789

> <ctcr_id>
12203

> <supplier_cmpd_id>
HY-19624

> <smiles>
c1(nnc(c2ccccc12)Cc1ccncc1)Nc1cc(c(cc1)C)Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VPACC78,300842-64-2,300842642,NVP-ACC789,NVPACC789,ACC-789,ACC789,N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine,N(3bromo4methylphenyl)4(pyridin4ylmethyl)phthalazin1amine,NVP-ACC
-789,ACC-789;ZK202650,ACC789;ZK202650,N-(3-Bromo-4-methylphenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine,N(3Bromo4methylphenyl)4(4pyridinylmethyl)1phthalazinamine,SCHEMBL1652070,DTXSID80426082,ZINC603
071,B,T3463}

> <pdid>
PD064141

> <targets>
{VEGFR,PDGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{6918616}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   11.4915    0.3672    0.0000 Cl  0  0
    8.9915    0.3672    0.0000 Cl  0  0
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 11  1  0
M  END
> <name>
CCI_2022

> <id>
31658

> <plate>
HYCPK24644

> <well>
E22

> <supplier_cmpd_name>
NSC23925

> <ctcr_id>
15658

> <supplier_cmpd_id>
HY-19626

> <smiles>
Cl.Cl.COc1ccc(cc1)c2cc(C(O)C3CCCCN3)c4ccccc4n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19626,NSC23925,NSC23925}

> <pdid>
PD054178

> <targets>
{P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -5.0460   -2.3579    0.0000 N   0  0
   -6.2823   -1.5085    0.0000 C   0  0
   -7.6962   -2.0093    0.0000 C   0  0
   -5.8565   -0.0702    0.0000 N   0  0
   -4.3570   -0.0307    0.0000 S   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 F   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 11  1  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
31659

> <plate>
HYCPK24637

> <well>
K19

> <supplier_cmpd_name>
Fezolinetant

> <ctcr_id>
14730

> <supplier_cmpd_id>
HY-19632

> <smiles>
C[C@H]1N(CCn2c1nnc2c3nc(C)ns3)C(=O)c4ccc(F)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ESN-364,HY-19632,Fezolinetant,Fezolinetant}

> <pdid>
PD100988

> <targets>
{Neurokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -3.3031    3.1008    0.0000 F   0  0
   -1.0341    4.4110    0.0000 F   0  0
    2.5826   -7.5048    0.0000 C   0  0
    1.2823   -8.2526    0.0000 O   0  0
    3.8809   -8.2579    0.0000 N   0  0
    3.8788   -9.7587    0.0000 C   0  0
    5.1752  -10.5132    0.0000 C   0  0
    5.1701  -12.0132    0.0000 C   0  0
    3.8685  -12.7588    0.0000 C   0  0
    2.5720  -12.0043    0.0000 N   0  0
    2.5772  -10.5043    0.0000 C   0  0
    6.4768   -9.7677    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 15 17  1  0
 15 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
M  END
> <name>
CCI_2022

> <id>
31660

> <plate>
HYCPK24641

> <well>
N17

> <supplier_cmpd_name>
JNJ-42165279

> <ctcr_id>
11752

> <supplier_cmpd_id>
HY-19636

> <smiles>
C1CN(CCN1Cc1cc2c(cc1)OC(O2)(F)F)C(=O)Nc1c(ccnc1)Cl

> <pd_targets>
{FAAH,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","Cytochrome P450","<i>N</i>-Acylethanolamine turnover","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Fatty acid metabolism","Phase I - Functionalization of compounds","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate typ
e",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{NJ4216527,AK547253,AS-74649,AS74649,HY-19636,HY19636,JNJ-42165279,JNJ42165279,1346528-50-4,1346528504,UNII-AH2E5UQ11Y,UNIIAH2E5UQ11Y,AH2E5UQ11Y,GTPL9012,SCHEMBL2585102,CHEMBL4297294,BDBM174013,BCP165
94,EX-A2790,EXA2790,ZINC168658420,CS-5411,CS5411,DB15173,SB19640,AC-30623,AC30623,"Example 1 (WO2011139951 A1)",S0497,T3215}

> <pdid>
PD049087

> <targets>
{hFAAH,rFAAH,Autophagy,FAAH}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{54576693}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0156   -5.9927    0.0000 C   0  0
    0.0234   -7.4927    0.0000 O   0  0
    1.3117   -5.2360    0.0000 N   0  0
    2.6156   -5.9792    0.0000 C   0  0
    3.9116   -5.2225    0.0000 C   0  0
    3.9013   -3.7224    0.0000 C   0  0
    5.1951   -2.9635    0.0000 C   0  0
    6.4993   -3.7045    0.0000 C   0  0
    6.5097   -5.2044    0.0000 C   0  0
    5.2159   -5.9634    0.0000 C   0  0
    5.2263   -7.4642    0.0000 C   0  0
    6.5301   -8.2060    0.0000 F   0  0
    3.9323   -8.2228    0.0000 F   0  0
    5.2360   -8.9641    0.0000 F   0  0
    7.7939   -2.9451    0.0000 C   0  0
    9.0877   -2.1861    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 23 30  1  0
 30 31  3  0
  8 32  2  0
 32  3  1  0
M  END
> <name>
CCI_2022

> <id>
31661

> <plate>
HYCPK24633

> <well>
N12

> <supplier_cmpd_name>
GSK2256294A

> <ctcr_id>
14016

> <supplier_cmpd_id>
HY-19644

> <smiles>
CNc1nc(C)nc(N[C@H]2CCC[C@H](C2)C(=O)NCc3ccc(cc3C(F)(F)F)C#N)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GSK 2256294",HY-19644,GSK2256294A,GSK2256294A}

> <pdid>
PD016537

> <targets>
{Epoxide Hydrolase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
   10.9296   -1.3366    0.0000 Cl  0  0
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.8968   -2.6525    0.0000 C   0  0
    7.2043   -2.7042    0.0000 N   0  0
    8.4296   -1.6028    0.0000 C   0  0
    7.7149   -0.3557    0.0000 C   0  0
    6.5921   -1.5135    0.0000 C   0  0
    7.0485   -3.2832    0.0000 C   0  0
    7.8131   -4.1732    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  3 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 20 21  1  0
 21 13  1  0
 21 22  2  0
M  END
> <name>
CCI_2022

> <id>
31662

> <plate>
HYCPK24637

> <well>
N22

> <supplier_cmpd_name>
Pumosetrag Hydrochloride

> <ctcr_id>
14761

> <supplier_cmpd_id>
HY-19650

> <smiles>
Cl.O=C(N[C@H]1CN2CCC1CC2)C3=CNc4ccsc4C3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MKC-733,DDP-733,HY-19650,"Pumosetrag Hydrochloride","Pumosetrag Hydrochloride"}

> <pdid>
PD058085

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.4953  -11.7990    0.0000 C   0  0
    4.0390  -12.1585    0.0000 C   0  0
    3.4653  -13.5445    0.0000 N   0  0
    1.9699  -13.4271    0.0000 C   0  0
    1.6194  -11.9686    0.0000 O   0  0
    2.8997  -11.2100    0.0000 C   0  0
    2.8997   -9.7092    0.0000 C   0  0
    4.1133   -8.8276    0.0000 N   0  0
    3.6498   -7.4010    0.0000 N   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 S   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.4563    1.8139    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    0.2786    0.2336    0.0000 C   0  0
    0.8852   -1.1383    0.0000 C   0  0
    2.3766   -1.2989    0.0000 C   0  0
    3.2613   -0.0877    0.0000 C   0  0
    2.6548    1.2842    0.0000 C   0  0
    1.1634    1.4448    0.0000 C   0  0
    0.5568    2.8167    0.0000 F   0  0
    4.7535   -0.2484    0.0000 C   0  0
    5.3610   -1.6199    0.0000 F   0  0
    5.6379    0.9632    0.0000 F   0  0
    6.2450   -0.4083    0.0000 F   0  0
    1.6862   -8.8275    0.0000 N   0  0
    0.2569   -9.2825    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 10 32  1  0
 32  7  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31663

> <plate>
HYCPK24637

> <well>
G19

> <supplier_cmpd_name>
GSK598809

> <ctcr_id>
14688

> <supplier_cmpd_id>
HY-19654

> <smiles>
Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(cc5F)C(F)(F)F)n2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19654,GSK598809,GSK598809}

> <pdid>
PD100982

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
M  END
> <name>
CCI_2022

> <id>
31664

> <plate>
HYCPK24633

> <well>
D15

> <supplier_cmpd_name>
Oxypurinol

> <ctcr_id>
12747

> <supplier_cmpd_id>
HY-19657

> <smiles>
O=c1[nH]c(=O)[nH]c2c1cn[nH]2

> <pd_targets>
{AMPC,XDH}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Oxypurinol,Oxipurinol,2465-59-0,2465590,Alloxanthine,"1H-Pyrazolo(3,4-d)pyrimidine-4,6-diol","1HPyrazolo(3,4d)pyrimidine4,6diol",Oxoallopurinol,"4,6-Dihydroxypyrazolo(3,4-d)pyrimidine","4,6Dihydroxyp
yrazolo(3,4d)pyrimidine",DHPP,"1H-Pyrazolo(3,4-d)pyrimidine-4,6(5H,7H)-dione","1HPyrazolo(3,4d)pyrimidine4,6(5H,7H)dione","1H-Pyrazolo(3,4-d)pyrimidine-4,6(2H,5H)-dione","1HPyrazolo(3,4d)pyrimidine4,6
(2H,5H)dione",18,T1694}

> <pdid>
PD008633

> <targets>
{XO,Endogenous Metabolite,Xanthine Oxidase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135398752}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 N   0  0
   -5.2029    2.9932    0.0000 N   0  0
    2.5988    1.5004    0.0000 S   0  0
    3.8983    0.7513    0.0000 O   0  0
    2.5983    3.0004    0.0000 O   0  0
    3.8975    2.2511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
31665

> <plate>
HYCPK24644

> <well>
M18

> <supplier_cmpd_name>
Cariporide

> <ctcr_id>
13055

> <supplier_cmpd_id>
HY-19693

> <smiles>
CC(C)c1c(cc(cc1)C(=O)NC(=N)N)S(=O)(=O)C

> <pd_targets>
{SLC9A1,SLC9A2,SLC9A3}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC09 family of sodium/hydrogen exchangers"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC9 family of sodium/hydrogen exchangers"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of carbohydrates","SLC-mediated transmembrane transport","Glycosaminoglycan metabolism","Transport of inorganic cations/anions and amino acids/ol
igopeptides","Hyaluronan metabolism","Sodium/Proton exchangers","Hyaluronan uptake and degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2238,Cariporide}

> <pdid>
PD018167

> <targets>
{NHE2,Sodium Channel}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{135741547}

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    3.9266   -5.8778    0.0000 C   0  0
    4.8090   -4.6648    0.0000 C   0  0
    6.3007   -4.8230    0.0000 C   0  0
    5.4181   -6.0356    0.0000 C   0  0
    4.2013   -3.2954    0.0000 C   0  0
    2.7345   -2.9814    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 N   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -1.2820    8.2493    0.0000 C   0  0
   -1.2759    9.7493    0.0000 F   0  0
    0.0142    7.4944    0.0000 F   0  0
    0.0199    8.9942    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.4139    1.6603    0.0000 N   0  0
    5.8837    0.8539    0.0000 N   0  0
    6.8858   -0.2623    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    4.9525   -1.9980    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  8  1  0
 31 26  1  0
  7 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38  5  1  0
 38 32  1  0
M  END
> <name>
CCI_2022

> <id>
31666

> <plate>
HYCPK24638

> <well>
L18

> <supplier_cmpd_name>
KIRA6

> <ctcr_id>
14886

> <supplier_cmpd_id>
HY-19708

> <smiles>
CC(C)(C)c1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc24)c5c(N)nccn15

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19708,KIRA6,KIRA6}

> <pdid>
PD017004

> <targets>
{Others,IRE1}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    6.5000    2.2500    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.2986    2.2500    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
CCI_2022

> <id>
31667

> <plate>
HYCPK24640

> <well>
M14

> <supplier_cmpd_name>
DCVC

> <ctcr_id>
15228

> <supplier_cmpd_id>
HY-19717

> <smiles>
N[C@@H](CS\C(=C/Cl)\Cl)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"S-[(1E)-1,2-dichloroethenyl]--L-cysteine",HY-19717,DCVC,DCVC}

> <pdid>
PD100938

> <targets>
{TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    5.9493   -1.2353    0.0000 C   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.7538    1.3554    0.0000 C   0  0
    7.2495    1.4683    0.0000 C   0  0
    8.0952    0.2294    0.0000 C   0  0
    7.4450   -1.1224    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.2481   -7.0118    0.0000 C   0  0
    5.4753   -6.2671    0.0000 C   0  0
    6.1937   -7.5839    0.0000 C   0  0
    4.8769   -8.3023    0.0000 C   0  0
    3.1611   -8.0455    0.0000 N   0  0
    5.2988   -2.5869    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21  7  2  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 28 32  1  0
  1 33  1  0
M  END
> <name>
CCI_2022

> <id>
31668

> <plate>
HYCPK24643

> <well>
H14

> <supplier_cmpd_name>
Miransertib

> <ctcr_id>
11801

> <supplier_cmpd_id>
HY-19719

> <smiles>
c1(c(cccn1)c1n(c2c(ccc(n2)c2ccccc2)n1)c1ccc(cc1)C1(CCC1)N)N

> <pd_targets>
{CYP2C19,AKT1,CYP2C8,CYP2D6,CYP3A4,CYP1A2,CYP2C9,AKT3,AKT2}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2C","AGC protein kinase group","Cytochrome P4
50 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 2C19","AGC protein kinase AKT family","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochro
me P450 1A1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CYP1 family","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Phase I -
 Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Insulin receptor","Cytochrome P450 - arranged by substrate ty
pe","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Insulin receptor signalling cascade",Xenobiotics,"Regulation of TP53 Activity","Biosynthesis of maresins","IRS-mediated sig
nalling","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","PI3K Cascade","Regul
ation of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{AKT2}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{SCHEMBL2187875,CHEMBL4297188,BCP19821,miransertib,ARQ-092,ARQ092,"ARQ 092",1313881-70-7,1313881707,"1313881 70 7","AKT inhibitor 2","Miransertib free base",UNII-T1DQI1B52Y,UNIIT1DQI1B52Y,"UNII T1DQI1
B52Y",T1DQI1B52Y,"1313881-70-7 (free base)","1313881707 (free base)","1313881 70 7 (free base)","Miransertib (INN)","Miransertib (USAN)","Miransertib (WHO-","Miransertib (WHO",T3467,Miransertib}

> <pdid>
PD053553

> <targets>
{Akt,Parasite}

> <classes>
{Cytoskeletal Signaling,PI3K/Akt/mTOR signaling,Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
{53262401}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 10 19  2  0
 19  6  1  0
M  END
> <name>
CCI_2022

> <id>
31669

> <plate>
HYCPK24634

> <well>
L17

> <supplier_cmpd_name>
Emixustat

> <ctcr_id>
14198

> <supplier_cmpd_id>
HY-19720

> <smiles>
NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACU-4429,HY-19720,Emixustat,Emixustat}

> <pdid>
PD058523

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  1  0            999 V2000
    6.3982   -2.2535    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 11 20  2  0
 20  7  1  0
M  END
> <name>
CCI_2022

> <id>
31670

> <plate>
HYCPK24634

> <well>
L19

> <supplier_cmpd_name>
Emixustat (hydrochloride)

> <ctcr_id>
14199

> <supplier_cmpd_id>
HY-19720A

> <smiles>
Cl.NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACU-4429 hydrochloride",HY-19720A,"Emixustat (hydrochloride)","Emixustat (hydrochloride)"}

> <pdid>
PD058523

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 Cl  0  0
   -5.2089    5.9859    0.0000 F   0  0
   -5.1992    2.9855    0.0000 S   0  0
   -6.5006    3.7314    0.0000 O   0  0
   -6.4960    2.2316    0.0000 O   0  0
   -5.1950    1.4847    0.0000 N   0  0
   -6.4921    0.7298    0.0000 C   0  0
   -7.7923    1.4779    0.0000 C   0  0
   -9.0903    0.7261    0.0000 C   0  0
   -9.0882   -0.7739    0.0000 C   0  0
   -7.7881   -1.5221    0.0000 C   0  0
   -6.4901   -0.7702    0.0000 C   0  0
   -5.1900   -1.5184    0.0000 F   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
31671

> <plate>
HYCPK24640

> <well>
D16

> <supplier_cmpd_name>
ABT-639

> <ctcr_id>
11782

> <supplier_cmpd_id>
HY-19721

> <smiles>
C1C[C@@H]2CN(CCN2C1)C(=O)c1cc(c(cc1Cl)F)S(=O)(=O)Nc1ccccc1F

> <pd_targets>
{CACNA1H,CACNA1G,CACNA1I}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{BT63,ABT-639,ABT639,1235560-28-7,1235560287,"ABT 639",UNII-0G7D0CQ88I,UNII0G7D0CQ88I,0G7D0CQ88I,CHEMBL3589557,"ABT-639 free base","ABT639 free base",SCHEMBL400073,GTPL7721,CHEMBL3590674,BCP17732,EX-A
1021,EXA1021,BDBM50095309,MFCD29924737,AKOS030526344,ZINC113741875,CS-5515,CS5515,DB15055,SB19105,BS-15039,BS15039,HY-197,HY197,T3703}

> <pdid>
PD046641

> <targets>
{Calcium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46851313}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 O   0  0
   -8.8524    0.2390    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 C   0  0
  -10.3432    0.3874    0.0000 N   0  3
  -10.9605    1.7545    0.0000 O   0  5
  -11.2189   -0.8305    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
CCI_2022

> <id>
31672

> <plate>
HYCPK24640

> <well>
N20

> <supplier_cmpd_name>
NSC59984

> <ctcr_id>
3831

> <supplier_cmpd_id>
HY-19726

> <smiles>
CN1CCN(CC1)C(=O)\C=C\c2oc(cc2)[N+]([O-])=O

> <pd_targets>
{RORC,MAPT,KDM4E,TGR}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Epigenetic regulator",Enzyme,"Nuclear receptor",Eraser,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hormone receptor subfamil
y 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Generic Transcription Pathway","Neurotransmitter receptors and postsynap
tic signal transmission","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activatio
n events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC59984,803647-40-7,803647407,"NSC 59984",(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one,(E)1(4methylpiperazin1yl)3(5nitrofuran2yl)prop2en1one,NSC-59984,MLS000737358,SMR00052827
6,1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one,1(4methylpiperazin1yl)3(5nitrofuran2yl)prop2en1one,CHEMBL1979662,SCHEMBL17071991,SCHEMBL17654,T6910}

> <pdid>
PD071462

> <targets>
{MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5356520}

$$$$
CCI_2022
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   16.7876   -4.1232    0.0000 N   0  0
   18.0880   -3.3755    0.0000 C   0  0
   19.3855   -4.1281    0.0000 N   0  0
   18.0901   -1.8746    0.0000 N   0  0
   16.7919   -1.1216    0.0000 C   0  0
   16.7919    0.3784    0.0000 C   0  0
   15.4928    1.1284    0.0000 C   0  0
   14.1938    0.3784    0.0000 C   0  0
   14.1938   -1.1216    0.0000 C   0  0
   15.4929   -1.8716    0.0000 C   0  0
   12.8925    1.1262    0.0000 C   0  0
   12.8899    2.6262    0.0000 O   0  0
   11.5938    0.3739    0.0000 O   0  0
   10.2925    1.1216    0.0000 C   0  0
    8.9934    0.3717    0.0000 C   0  0
    7.6944    1.1216    0.0000 C   0  0
    7.6943    2.6216    0.0000 C   0  0
    6.3961    3.3747    0.0000 C   0  0
    6.3982    4.8755    0.0000 C   0  0
    5.1007    5.6281    0.0000 O   0  0
    7.6985    5.6233    0.0000 O   0  0
    8.9934    3.3717    0.0000 C   0  0
   10.2924    2.6217    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 28 19  1  0
M  END
> <name>
CCI_2022

> <id>
31673

> <plate>
HYCPK24646

> <well>
A20

> <supplier_cmpd_name>
FOY 251

> <ctcr_id>
15877

> <supplier_cmpd_id>
HY-19727A

> <smiles>
CS(=O)(=O)O.NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc(CC(=O)O)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19727A,"FOY 251","FOY 251"}

> <pdid>
PD119213

> <targets>
{SARS-CoV,Ser/Thr Protease}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   11.6934    3.7454    0.0000 C   0  0
   10.3951    2.9942    0.0000 N   0  0
   10.3965    1.4942    0.0000 C   0  0
    9.0982    0.7430    0.0000 C   0  0
    7.7983    1.4917    0.0000 N   0  0
    7.7970    2.9918    0.0000 C   0  0
    9.0954    3.7430    0.0000 C   0  0
    6.4981    0.7422    0.0000 C   0  0
    6.4972   -0.7578    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9001    0.7439    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0156   -5.9927    0.0000 N   0  0
    1.3117   -5.2360    0.0000 C   0  0
    1.3039   -3.7360    0.0000 O   0  0
    2.6156   -5.9792    0.0000 C   0  0
    3.9109   -5.2229    0.0000 C   0  0
   -2.4133    1.7530    0.0000 S   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  1  0
 34 35  2  0
 35 17  1  0
M  END
> <name>
CCI_2022

> <id>
31674

> <plate>
HYCPK24645

> <well>
I8

> <supplier_cmpd_name>
Olmutinib

> <ctcr_id>
11544

> <supplier_cmpd_id>
HY-19730

> <smiles>
CN1CCN(CC1)c1ccc(cc1)Nc1nc2c(c(n1)Oc1cccc(c1)NC(=O)C=C)scc2

> <pd_targets>
{BTK,EGFR,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Tec family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Tec family","Type I RTKs: ErbB (epidermal growth f
actor) receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR downstream signalling","Parasite infection","G alpha (q) signalling events","Leishmania phagocytosi
s","Gastrin-CREB signalling pathway via PKC and MAPK","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins"
,"Interleukin-2 family signaling","Interleukin-15 signaling"}

> <broad_targets>
{BTK,EGFR}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor","EGFR inhibitor"}

> <synonyms>
{Olmutinib,1353550-13-6,1353550136,HM61713,"BI 1482694","Olmutinib free base",HM-61713,UNII-CHL9B67L95,UNIICHL9B67L95,CHL9B67L95,1802181-20-9,1802181209,BI-1482694,BI1482694,"1353550-13-6 (free base)"
,"1353550136 (free base)","Olmutinib (INN)","Olmutinib (WHO-DD)","Olmutinib (WHODD)",HM71224;Olmutinib,"Olmutinib (USAN/INN)","Olmutinib (",T6918}

> <pdid>
PD016974

> <targets>
{EGFR,BTK,"EGFR (cell: H1975)","EGFR (cell: HCC827)"}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{54758501}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1969    0.0004    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 N   0  0
   -5.2502   -3.1315    0.0000 C   0  0
   -6.2521   -4.2478    0.0000 C   0  0
   -5.5000   -5.5457    0.0000 C   0  0
   -4.0333   -5.2315    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  3  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14  6  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
  4 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <name>
CCI_2022

> <id>
31675

> <plate>
HYCPK24642

> <well>
M11

> <supplier_cmpd_name>
SID 3712249

> <ctcr_id>
15464

> <supplier_cmpd_id>
HY-19731

> <smiles>
Nc1nc(cc2c(C#N)c(nc(N)c12)N3CCCC3)N4CCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MiR-544 Inhibitor 1",HY-19731,"SID 3712249","SID 3712249"}

> <pdid>
PD039459

> <targets>
{Apoptosis,MicroRNA}

> <classes>
{Apoptosis,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.3273   -7.4917    0.0000 O   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.5445   -6.5046    0.0000 N   0  0
    6.5408   -5.3899    0.0000 N   0  0
    7.4049   -9.1746    0.0000 C   0  0
    6.7499  -10.5045    0.0000 O   0  0
    7.8377  -11.5373    0.0000 C   0  0
    9.1561  -10.8219    0.0000 C   0  0
    8.8831   -9.3470    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
M  END
> <name>
CCI_2022

> <id>
31676

> <plate>
HYCPK24643

> <well>
E5

> <supplier_cmpd_name>
NK-252

> <ctcr_id>
15526

> <supplier_cmpd_id>
HY-19734

> <smiles>
O=C(NCc1ccccn1)Nc2oc(nn2)c3occc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19734,NK-252,NK-252}

> <pdid>
PD017164

> <targets>
{Keap1-Nrf2}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6216    3.9790    0.0000 S   0  0
   -1.9268    5.4485    0.0000 C   0  0
   -0.8074    6.4483    0.0000 C   0  0
   -0.9714    7.9264    0.0000 O   0  0
    0.4026    8.5282    0.0000 N   0  0
    1.3995    7.4074    0.0000 C   0  0
    0.6416    6.1129    0.0000 N   0  0
    2.8929    7.5551    0.0000 C   0  0
    3.6093    8.8674    0.0000 C   0  0
    5.1089    8.9023    0.0000 C   0  0
    5.8889    7.6211    0.0000 C   0  0
    7.3885    7.6561    0.0000 C   0  0
    5.1694    6.3050    0.0000 C   0  0
    3.6698    6.2700    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2501   -0.5931    0.0000 C   0  0
   -3.2134   -1.6699    0.0000 C   0  0
   -3.6300   -3.1109    0.0000 C   0  0
   -5.0862   -3.4707    0.0000 N   0  0
   -6.1259   -2.3894    0.0000 C   0  0
   -5.7093   -0.9484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 10 25  2  0
 25 26  1  0
 26 27  2  0
 27  9  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
31677

> <plate>
HYCPK24645

> <well>
F22

> <supplier_cmpd_name>
JW74

> <ctcr_id>
8308

> <supplier_cmpd_id>
HY-19739

> <smiles>
COc1ccc(cc1)n2c(SCc3onc(n3)c4ccc(C)cc4)nnc2c5ccncc5

> <pd_targets>
{FTL,TNKS,TNKS2,CYP2C9,CYP3A4,CYP2D6,WNT3A,AXIN2}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Secreted protein",Transferase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrom
e P450 family 2D","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases","Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Vesicle-mediated transport","Signal Transduction",Metabolism,Disease,"Membrane Trafficking","Intracellular signaling by second messengers","Biological oxidations","Metabolism of lipids","Diseases of
 signal transduction by growth factor receptors and second messengers","Signaling by WNT","trans-Golgi Network Vesicle Budding","PIP3 activates AKT signaling","Phase I - Functionalization of compounds
","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by WNT in cancer","TCF dependent signaling in response to WNT","Golgi Associated Vesicle Biogenesis","PTEN Regulation","Cytochr
ome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Signaling by RNF43 mutants","Formation of the beta-catenin:TCF transactivating complex","Regulation of PTEN stability and act
ivity",Xenobiotics,"Biosynthesis of maresins","Binding of TCF/LEF:CTNNB1 to target gene promoters","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{TNKS,TNKS2}

> <broad_moa>
{"tankyrase inhibitor","WNT signaling inhibitor"}

> <synonyms>
{JW74,863405-60-1,863405601,CHEMBL1552719,JW-74,SCHEMBL11919898,HMS1844M08,"JW 74",ZINC8614303,BDBM50380592,CCG-68686,CCG68686,STL406359,AKOS001512198,CS-5463,CS5463,MCULE-3805212654,MCULE3805212654,"
JW74, >=98 (HPLC)",NCGC00115449-01,NCGC0011544901,NCGC00115449-04,NCGC0011544904,HY-19739,HY19739,D065-0024,D0650024,SML0227}

> <pdid>
PD003334

> <targets>
{Wnt}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
{16013152}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 N   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 C   0  0
    4.8053    4.6666    0.0000 C   0  0
    6.2966    4.8284    0.0000 O   0  0
    3.9195    5.8781    0.0000 N   0  0
    2.4282    5.7163    0.0000 C   0  0
    4.5249    7.2514    0.0000 C   0  0
    3.6413    8.4636    0.0000 C   0  0
    4.2492    9.8349    0.0000 C   0  0
    5.7407    9.9941    0.0000 C   0  0
    6.6243    8.7821    0.0000 C   0  0
    6.0165    7.4107    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  CHG  2   6   1   7  -1
M  END
> <name>
CCI_2022

> <id>
31678

> <plate>
HYCPK24641

> <well>
P6

> <supplier_cmpd_name>
BIA 10-2474

> <ctcr_id>
11780

> <supplier_cmpd_id>
HY-19740

> <smiles>
c1c(ccc[n+]1[O-])c1ncn(c1)C(=O)N(C)C1CCCCC1

> <pd_targets>
{FAAH}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism"}

> <broad_targets>
{}

> <broad_moa>
{"Fatty acid hydrolase inhibitor"}

> <synonyms>
{"IA10 247",1233855-46-3,1233855463,"1233855 46 3","BIA 10-2474","BIA 102474","BIA 10 2474",BIA-10-2474,BIA102474,BIA10-2474,"BIA10 2474",UNII-5AP1ZW859M,UNII5AP1ZW859M,"UNII 5AP1ZW859M",5AP1ZW859M,CH
EMBL4460898,"3-(1-(cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide","3(1(cyclohexyl(methyl)carbamoyl)1Himidazol4yl)pyridine 1oxide","3 (1 (cyclohexyl(methyl)carbamoyl) 1H imidazol 4 yl)
pyridine 1 oxide",N-cyclohexyl-N-methyl-4-(1-oxidopyridin-1-ium-3-yl)imidazole-1-carboxamide,NcyclohexylNmethyl4(1oxidopyridin1ium3yl)imidazole1carboxamide,"N cyclohexyl N methyl 4 (1 oxidopyridin 1 i
um 3 yl)imidazole 1 carboxamide",1H-Imi,1HImi,"1H Imi",T3354}

> <pdid>
PD049148

> <targets>
{FAAH,Autophagy}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{46831476}

$$$$
CCI_2022
  SciTegic11012413012D

 18 16  0  0  0  0            999 V2000
   10.0497   -1.3586    0.0000 O   0  0
    7.5497   -1.3586    0.0000 O   0  0
    5.0497   -1.3586    0.0000 Na  0  3
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  5
   -2.5973    1.5031    0.0000 N   0  3
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  5
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 14 15  1  0
 15  6  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  4   3   1  15  -1  16   1  18  -1
M  END
> <name>
CCI_2022

> <id>
31679

> <plate>
HYCPK24645

> <well>
C9

> <supplier_cmpd_name>
Triazavirin

> <ctcr_id>
15779

> <supplier_cmpd_id>
HY-19743

> <smiles>
O.O.[Na+].CSC1=NC2=NN=C(C(=O)N2[N-]1)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19743,Triazavirin,Triazavirin}

> <pdid>

> <targets>
{DNA/RNA Synthesis,Influenza Virus,Nucleoside Antimetabolite/Analog}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -0.0036    6.0029    0.0000 Br  0  0
   -1.3012    3.7521    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6776   -6.1176    0.0000 C   0  0
    3.1410   -7.5442    0.0000 C   0  0
    4.6410   -7.5443    0.0000 C   0  0
    5.1046   -6.1178    0.0000 S   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
M  END
> <name>
CCI_2022

> <id>
31680

> <plate>
HYCPK24638

> <well>
M21

> <supplier_cmpd_name>
T6167923

> <ctcr_id>
14898

> <supplier_cmpd_id>
HY-19744

> <smiles>
C[C@H](NC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(Br)c2)c3cccs3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19744,T6167923,T6167923}

> <pdid>
PD120835

> <targets>
{MyD88}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 N   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.3007  -12.7491    0.0000 C   0  0
    1.3038  -14.2500    0.0000 N   0  0
    2.6046  -14.9985    0.0000 C   0  0
    2.6076  -16.4985    0.0000 O   0  0
    3.9023  -14.2463    0.0000 C   0  0
   -3.9074   -8.2480    0.0000 O   0  0
   -5.2053   -7.4961    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 12 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
31681

> <plate>
HYCPK24638

> <well>
A5

> <supplier_cmpd_name>
BMS-202

> <ctcr_id>
11924

> <supplier_cmpd_id>
HY-19745

> <smiles>
Cc1c(cccc1COc1nc(c(cc1)CNCCNC(=O)C)OC)c1ccccc1

> <pd_targets>
{CD274,PDCD1,CNR2,CNR1}

> <pathway_gtopdb>
{"Surface antigen","Unclassified protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Cannabinoid 
receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Cannabinoid receptors"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Adaptive Immune System","Signaling by GPCR","Costimulation by the CD28 family","GPCR downstream signalling","PD-1 signaling","G alpha (i) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D1PDL1 INHIBITOR",1675203-84-5,1675203845,BMS-202,BMS202,"PD1-PDL1 inhibitor 2","PD1PDL1 inhibitor 2","PD-1/PD-L1 inhibitor 2","PD1/PDL1 inhibitor 2","PD-L1 inhibitor 1","PDL1 inhibitor 1","BMS202 (
PD-1/PD-L1 inhibitor 2)","BMS202 (PD1/PDL1 inhibitor 2)",GTPL9607,CHEMBL4089730,SCHEMBL16566296,AMY42226,BCP16068,EX-A1330,EXA1330,MFCD29905455,s7912,ZINC306122895,CCG-,CCG,T3146}

> <pdid>
PD017014

> <targets>
{PD-1/PD-L1,Apoptosis}

> <classes>
{Apoptosis,Cell Cycle/Checkpoint,Immunology/Inflammation}

> <pubchem_cids>
{117951478}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3532    3.3674    0.0000 O   0  0
   -6.8167    0.8256    0.0000 O   0  0
   -4.4166    3.9866    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
M  END
> <name>
CCI_2022

> <id>
31682

> <plate>
HYCPK24633

> <well>
N3

> <supplier_cmpd_name>
PD 151746

> <ctcr_id>
11734

> <supplier_cmpd_id>
HY-19749

> <smiles>
c1cc2c(cc1F)c(c[nH]2)/C=C(/C(=O)O)\S

> <pd_targets>
{CAPN2,CAPN1}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C2: Calpain"}

> <pathway_reactome>
{Disease,"Diseases of programmed cell death","Neurodegenerative Diseases","Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"pd 151746",179461-52-0,179461520,PD-151746,PD151746,"3-(5-Fluoro-3-indolyl)-2-mercapto-(Z)-2-propenoic Acid","3(5Fluoro3indolyl)2mercapto(Z)2propenoic Acid","3-(5-Fluoro-3-indolyl)-2-mercapto-2-prop
enoic Acid","3(5Fluoro3indolyl)2mercapto2propenoic Acid","(Z)-3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid","(Z)3(5fluoro1Hindol3yl)2sulfanylprop2enoic acid",3-(5-fluoro-1H-indol-3-yl)-2,3(5
fluoro1Hindol3yl)2,T2493,"PD 151746"}

> <pdid>
PD010320

> <targets>
{m-calpain,¦Ì-Calpain,Proteasome}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5353866}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.2234    6.6267    0.0000 C   0  0
    0.7552    8.0517    0.0000 C   0  0
   -0.7131    8.3588    0.0000 N   0  0
   -1.7131    7.2408    0.0000 C   0  0
   -1.2449    5.8157    0.0000 N   0  0
    1.7535    9.1724    0.0000 O   0  0
    1.2832   10.5968    0.0000 C   0  0
    2.6916    6.3197    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.3452    0.0183    0.0000 O   0  0
   -4.8823    2.5608    0.0000 N   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3538    3.3680    0.0000 C   0  0
   -8.8216    3.0589    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 11 18  1  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
M  END
> <name>
CCI_2022

> <id>
31683

> <plate>
HYCPK24636

> <well>
B18

> <supplier_cmpd_name>
TBA-7371

> <ctcr_id>
13541

> <supplier_cmpd_id>
HY-19750

> <smiles>
Cc1cc2c(c(cn2Cc2c(c(ncn2)OC)C)C(=O)NCCO)nc1

> <pd_targets>
{PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 6","Phosphodiesterase 6A"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{PRE1IN,"PRE1 IN",1494675-86-3,1494675863,"1494675 86 3",DprE1-IN-1,DprE1IN1,"DprE1 IN 1",AZ7371,TBA-7371,TBA7371,"TBA 7371",UNII-R3T98GBE3C,UNIIR3T98GBE3C,"UNII R3T98GBE3C",AZ-7371,"AZ 7371",R3T98GBE
3C,CHEMBL3109802,ZA7371,AZ-7371DprE1-IN-1,AZ7371DprE1IN1,AZ7,T3224}

> <pdid>
PD063787

> <targets>
{DprE1,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{72792692}

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -10.4059    2.9818    0.0000 C   0  0
    6.3982   -1.1342    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31684

> <plate>
HYCPK24637

> <well>
G8

> <supplier_cmpd_name>
VU0357017 (hydrochloride)

> <ctcr_id>
11997

> <supplier_cmpd_id>
HY-19752A

> <smiles>
CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1C.Cl

> <pd_targets>
{CHRM1,CHRM2,CHRM5,CHRM4,DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors","Dopamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VU 0357017 Hydrochloride",1135242-13-5,1135242135,"1135242 13 5","vu0357017 hydrochloride",VU0357017,"VU0357017 (hydrochloride)","VU0357017 HCl","VU0357017 monohydrochloride",C18H27N3O3.HCl,"VU-0357
017 hydrochloride","VU0357017 hydrochloride","VU 0357017 hydrochloride",CHEMBL1559151,DTXSID10648417,"VU 035",T3619}

> <pdid>
PD070065

> <targets>
{M1 mAChR,mAChR}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25010775}

$$$$
CCI_2022
  SciTegic11012413012D

 68 72  0  0  0  0            999 V2000
   -5.2075   12.5772    0.0000 C   0  0
   -3.9080   11.8279    0.0000 N   0  0
   -2.6097   12.5791    0.0000 C   0  0
   -3.9062   10.3271    0.0000 C   0  0
   -2.6060    9.5774    0.0000 C   0  0
   -2.6042    8.0766    0.0000 N   0  0
   -1.3040    7.3270    0.0000 C   0  0
   -0.0056    8.0781    0.0000 O   0  0
   -1.3022    5.8261    0.0000 C   0  0
   -0.0020    5.0765    0.0000 O   0  0
    0.0000    3.6000    0.0000 C   0  0
    0.9600    3.0400    0.0000 C   0  0
    3.5100    3.2100    0.0000 C   0  0
    4.0900    0.9100    0.0000 C   0  0
    2.9700    0.9100    0.0000 C   0  0
    2.4200    0.0000    0.0000 C   0  0
    2.9500   -1.0100    0.0000 C   0  0
    4.0900   -1.0300    0.0000 C   0  0
    3.5800   -2.8500    0.0000 C   0  0
    0.9600   -3.0700    0.0000 C   0  0
    0.9600   -1.9700    0.0000 C   0  0
    0.0000   -1.3700    0.0000 C   0  0
   -0.9500   -1.8700    0.0000 C   0  0
   -0.9500   -3.0000    0.0000 C   0  0
   -3.3000   -2.7500    0.0000 C   0  0
   -4.0500   -0.9500    0.0000 C   0  0
   -2.8900   -1.0100    0.0000 C   0  0
   -2.3300    0.0000    0.0000 C   0  0
   -2.9800    0.9800    0.0000 C   0  0
   -4.0500    0.9800    0.0000 C   0  0
   -3.3800    3.2100    0.0000 C   0  0
   -1.0000    3.0400    0.0000 C   0  0
   -1.0000    1.9000    0.0000 C   0  0
    0.0000    1.3700    0.0000 C   0  0
    0.9600    1.9000    0.0000 C   0  0
   -4.5900    0.0000    0.0000 C   0  0
   -6.0838    0.0015    0.0000 O   0  0
   -6.8362   -1.2971    0.0000 C   0  0
   -8.3370   -1.2957    0.0000 C   0  0
   -9.0854    0.0042    0.0000 O   0  0
   -9.0894   -2.5943    0.0000 N   0  0
  -10.5903   -2.5930    0.0000 C   0  0
  -11.3427   -3.8916    0.0000 C   0  0
  -12.8435   -3.8902    0.0000 N   0  0
  -13.5955   -5.1881    0.0000 C   0  0
  -13.5919   -2.5903    0.0000 C   0  0
    0.0000   -3.7000    0.0000 C   0  0
   -0.0001   -5.1737    0.0000 O   0  0
    1.2992   -5.9251    0.0000 C   0  0
    1.2990   -7.4259    0.0000 C   0  0
   -0.0003   -8.1754    0.0000 O   0  0
    2.5983   -8.1772    0.0000 N   0  0
    2.5981   -9.6780    0.0000 C   0  0
    3.8973  -10.4294    0.0000 C   0  0
    3.8972  -11.9302    0.0000 N   0  0
    5.1957  -12.6811    0.0000 C   0  0
    2.5979  -12.6797    0.0000 C   0  0
    4.8800   -0.1100    0.0000 C   0  0
    6.3395    0.0449    0.0000 O   0  0
    6.9509    1.4155    0.0000 C   0  0
    8.4435    1.5723    0.0000 C   0  0
    9.3247    0.3584    0.0000 O   0  0
    9.0549    2.9429    0.0000 N   0  0
   10.5475    3.0997    0.0000 C   0  0
   11.1589    4.4703    0.0000 C   0  0
   12.6516    4.6271    0.0000 N   0  0
   13.2626    5.9969    0.0000 C   0  0
   13.5328    3.4132    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 11  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 12  1  0
 30 36  2  0
 36 26  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 24 47  2  0
 47 20  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 18 58  2  0
 58 14  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
M  END
> <name>
CCI_2022

> <id>
31685

> <plate>
HYCPK24638

> <well>
A11

> <supplier_cmpd_name>
OTX008

> <ctcr_id>
14792

> <supplier_cmpd_id>
HY-19756

> <smiles>
CN(C)CCNC(=O)COc1c2Cc3cccc(Cc4cccc(Cc5cccc(Cc1ccc2)c5OCC(=O)NCCN(C)C)c4OCC(=O)NCCN(C)C)c3OCC(=O)NCCN(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Calixarene 0118",PTX008,HY-19756,OTX008,OTX008}

> <pdid>
PD016386

> <targets>
{Galectin}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.2111   -6.5099    0.0000 C   0  0
    5.7036   -6.3609    0.0000 O   0  0
    3.5939   -7.8779    0.0000 N   0  0
    4.4693   -9.0970    0.0000 C   0  0
    3.8544  -10.4653    0.0000 C   0  0
    4.7319  -11.6819    0.0000 C   0  0
    6.2242  -11.5303    0.0000 C   0  0
    7.1046  -12.7458    0.0000 C   0  0
    8.5967  -12.5921    0.0000 O   0  0
    6.8391  -10.1622    0.0000 C   0  0
    5.9617   -8.9455    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 19  1  0
M  END
> <name>
CCI_2022

> <id>
31686

> <plate>
HYCPK24633

> <well>
N9

> <supplier_cmpd_name>
GSK1940029

> <ctcr_id>
14023

> <supplier_cmpd_id>
HY-19762

> <smiles>
Cc1c(nnn1Cc2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(CO)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SCD inhibitor 1",HY-19762,GSK1940029,GSK1940029}

> <pdid>
PD100927

> <targets>
{Stearoyl-CoA Desaturase (SCD)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
    1.2993    3.7521    0.0000 N   0  0
    2.6008    3.0047    0.0000 C   0  0
    3.8992    3.7574    0.0000 C   0  0
    5.2001    3.0105    0.0000 C   0  0
    3.8961    5.2574    0.0000 C   0  0
    1.2992    5.2529    0.0000 C   0  0
    2.5967    6.0056    0.0000 C   0  0
    2.5937    7.5056    0.0000 C   0  0
    1.2931    8.2530    0.0000 C   0  0
    1.2870    9.7538    0.0000 C   0  0
   -0.0147   10.4993    0.0000 C   0  0
   -0.0044    7.5003    0.0000 C   0  0
   -0.0013    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 O   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 14  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
31687

> <plate>
HYCPK24633

> <well>
N13

> <supplier_cmpd_name>
GSK2981278

> <ctcr_id>
11844

> <supplier_cmpd_id>
HY-19770

> <smiles>
OCc1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCOCC1

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"ROR modulator"}

> <synonyms>
{GSK2981278,1474110-21-8,1474110218,"ROR gama modulator 1",UNII-L49V5G013I,UNIIL49V5G013I,CHEMBL4225088,L49V5G013I,GSK-2981278,GTPL9661,SCHEMBL15352875,BCP17156,EX-A1179,EXA1179,BDBM50461084,s6610,ZIN
C142250256,CS-5449,CS5449,BS-15442,BS15442,HY-19770,HY19770,"GSK-2981278;GSK 2981278;ROR gama modulato","GSK2981278;GSK 2981278;ROR gama modulato",T4050}

> <pdid>
PD043653

> <targets>
{ROR¦Ã,ROR}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{89875987}

$$$$
CCI_2022
  SciTegic11012413012D

 46 49  0  0  1  0            999 V2000
   14.1417   -2.8159    0.0000 O   0  0
   13.0210   -1.8189    0.0000 C   0  0
   11.5966   -2.2916    0.0000 C   0  0
   11.2928   -3.7614    0.0000 C   0  0
    9.8684   -4.2341    0.0000 C   0  0
    9.5646   -5.7039    0.0000 C   0  0
    8.1402   -6.1766    0.0000 C   0  0
    7.0195   -5.1796    0.0000 O   0  0
    7.8369   -7.6438    0.0000 N   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0  2  0  0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   13.3248   -0.3491    0.0000 N   0  0
   12.3081    0.7364    0.0000 C   0  0
   13.0481    2.0412    0.0000 C   0  0
   14.5177    1.7406    0.0000 C   0  0
   14.6859    0.2501    0.0000 C   0  0  2  0  0  0
   15.9819   -0.5017    0.0000 C   0  0
   17.2822    0.2460    0.0000 O   0  0
   15.9797   -2.0025    0.0000 O   0  0
   17.2778   -2.7557    0.0000 C   0  0
   17.2756   -4.2565    0.0000 O   0  0
   18.5738   -5.0096    0.0000 C   0  0
   19.8742   -4.2620    0.0000 O   0  0
   18.5716   -6.5105    0.0000 O   0  0
   19.8697   -7.2636    0.0000 C   0  0
   19.8697   -8.7636    0.0000 C   0  0
   21.1687   -9.5137    0.0000 C   0  0
   22.4678   -8.7638    0.0000 O   0  0
   22.4679   -7.2638    0.0000 C   0  0
   21.1689   -6.5137    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  6
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  1  6
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
M  END
> <name>
CCI_2022

> <id>
31688

> <plate>
HYCPK24640

> <well>
O16

> <supplier_cmpd_name>
amyloid P-IN-1

> <ctcr_id>
15246

> <supplier_cmpd_id>
HY-19771

> <smiles>
O=C(CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC2CCOCC2)N3CCC[C@@H]3C(=O)OCOC(=O)OC4CCOCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19771,"amyloid P-IN-1","amyloid P-IN-1"}

> <pdid>
PD101093

> <targets>
{Amyloid-²}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -5.3864   -6.7681    0.0000 O   0  0
   -3.9462   -7.1872    0.0000 C   0  0
   -3.5894   -8.6441    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -4.6571   -4.2695    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    6.8188   -0.8288    0.0000 Cl  0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    2.9452   -4.2932    0.0000 C   0  0
    1.6088   -3.8084    0.0000 C   0  0
    1.9182   -5.2761    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
 13 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 11  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
31689

> <plate>
HYCPK24633

> <well>
N15

> <supplier_cmpd_name>
GNE-6468

> <ctcr_id>
14018

> <supplier_cmpd_id>
HY-19775

> <smiles>
OC(=O)c1ccc(cc1O)c2nc(C(=O)c3c(Cl)cccc3C4CC4)n5cccnc25

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19775,GNE-6468,GNE-6468}

> <pdid>
PD125835

> <targets>
{ROR}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 C   0  0
   -2.6113    7.5082    0.0000 N   0  0
   -1.3146    8.2640    0.0000 C   0  0
   -0.0139    7.5168    0.0000 C   0  0
    1.2836    8.2695    0.0000 C   0  0
    1.2804    9.7695    0.0000 C   0  0
   -0.0202   10.5168    0.0000 C   0  0
   -1.3177    9.7640    0.0000 C   0  0
   -2.6174   10.5145    0.0000 N   0  0
   -2.6184   12.0153    0.0000 S   0  0
   -1.3196   12.7657    0.0000 O   0  0
   -1.3190   11.2659    0.0000 O   0  0
   -3.9181   12.7657    0.0000 C   0  0
   -5.2172   12.0157    0.0000 C   0  0
   -6.5162   12.7657    0.0000 C   0  0
   -6.5162   14.2657    0.0000 C   0  0
   -7.8153   15.0157    0.0000 C   0  0
   -5.2172   15.0157    0.0000 C   0  0
   -3.9182   14.2657    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <name>
CCI_2022

> <id>
31690

> <plate>
HYCPK24638

> <well>
M19

> <supplier_cmpd_name>
MP-A08

> <ctcr_id>
14896

> <supplier_cmpd_id>
HY-19794

> <smiles>
Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2\C=N\c3ccccc3NS(=O)(=O)c4ccc(C)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19794,MP-A08,MP-A08}

> <pdid>
PD057638

> <targets>
{SphK}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 N   0  0
   -5.1981   -1.5045    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -7.7984   -1.5068    0.0000 C   0  0
   -9.0975   -0.7568    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4995    0.7433    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -0.0875   -6.1121    0.0000 C   0  0
    1.3802   -5.8023    0.0000 C   0  0
    2.3823   -6.9185    0.0000 C   0  0
    1.9167   -8.3444    0.0000 C   0  0
    0.4491   -8.6542    0.0000 C   0  0
   -0.5530   -7.5380    0.0000 C   0  0
   -2.0522   -7.5361    0.0000 N   0  0
   -2.5137   -6.1089    0.0000 C   0  0
   -3.9369   -5.6349    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
31691

> <plate>
HYCPK24638

> <well>
I10

> <supplier_cmpd_name>
ML240

> <ctcr_id>
11636

> <supplier_cmpd_id>
HY-19795

> <smiles>
COc1cccc2c1nc(nc2NCc1ccccc1)n1c2ccccc2nc1N

> <pd_targets>
{VCP}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","Endoplasmic reticular retrotranslocon family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML240,1346527-98-7,1346527987,"ML 240",ML-240,KUC107871N,MLS003568129,CHEMBL3746912,CID-49830258,CID49830258,SMR002239184,2-(2-amino-1H-benzo(d)imidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine,2(2
amino1Hbenzo(d)imidazol1yl)Nbenzyl8methoxyquinazolin4amine,2-(2-aminobenzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine,2(2aminobenzimidazol1yl)Nbenzyl8methoxyquinazolin4amine,"2nd batch",T3535}

> <pdid>
PD015914

> <targets>
{P97,p97}

> <classes>
{Ubiquitination,Cell Cycle/DNA Damage}

> <pubchem_cids>
{49830258}

$$$$
CCI_2022
  SciTegic11012413012D

 50 53  0  0  1  0            999 V2000
   15.5573  -24.0417    0.0000 C   0  0
   14.2598  -23.2891    0.0000 C   0  0
   14.2619  -21.7882    0.0000 C   0  0
   12.9637  -21.0352    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6244    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6088    3.4864    0.0000 C   0  0  2  0  0  0
   -7.0555    4.9164    0.0000 C   0  0  2  0  0  0
   -8.5192    5.2446    0.0000 C   0  0
   -6.0393    6.0209    0.0000 C   0  0
   -6.4868    7.4534    0.0000 C   0  0
   -5.4706    8.5579    0.0000 C   0  0
   -5.9178    9.9897    0.0000 O   0  0
   -4.0069    8.2298    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3399    4.4931    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  1
 32 30  1  1
 32 33  1  0
 33 34  1  6
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 36 44  1  0
 44 33  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  1
 46 48  1  0
 49 48  1  6
 49 26  1  0
 49 32  1  0
 28 50  1  0
 50 23  1  0
M  END
> <name>
CCI_2022

> <id>
31692

> <plate>
HYCPK24635

> <well>
K13

> <supplier_cmpd_name>
Aramchol

> <ctcr_id>
14388

> <supplier_cmpd_id>
HY-19796

> <smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)[C@@H](O)C[C@H]23)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{C20-FABAC,HY-19796,Aramchol,Aramchol}

> <pdid>
PD057750

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    5.1855   -6.0062    0.0000 C   0  0
    6.4870   -5.2605    0.0000 S   0  0
    7.7833   -6.0152    0.0000 O   0  0
    6.4818   -6.7605    0.0000 O   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0945    5.2440    0.0000 C   0  0
   -7.7945    5.9922    0.0000 O   0  0
  -10.3923    5.9962    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 17 29  2  0
 29 30  1  0
 30 31  2  0
 31 15  1  0
 31 32  1  0
 32 12  1  0
 32 33  2  0
M  END
> <name>
CCI_2022

> <id>
31693

> <plate>
HYCPK24633

> <well>
F10

> <supplier_cmpd_name>
CVT-10216

> <ctcr_id>
13939

> <supplier_cmpd_id>
HY-19801

> <smiles>
CS(=O)(=O)Nc1ccc(cc1)C2=COc3cc(OCc4cccc(c4)C(=O)O)ccc3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19801,CVT-10216,CVT-10216}

> <pdid>
PD017119

> <targets>
{Aldehyde Dehydrogenase (ALDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0059   -1.5004    0.0000 C   0  0
    1.2903   -0.7456    0.0000 N   0  0
    2.4080   -1.7447    0.0000 C   0  0
    3.8992   -1.5823    0.0000 C   0  0
    4.7854   -2.7925    0.0000 C   0  0
    4.1805   -4.1651    0.0000 C   0  0
    2.6893   -4.3275    0.0000 C   0  0
    1.8030   -3.1173    0.0000 C   0  0
   -1.3792   -0.8952    0.0000 C   0  0
   -1.5574    0.5823    0.0000 C   0  0
   -0.4658    1.6111    0.0000 O   0  0
   -3.0334    0.8495    0.0000 N   0  0
   -3.7430   -0.4711    0.0000 C   0  0
   -5.2001   -0.8273    0.0000 C   0  0
   -5.6202   -2.2673    0.0000 C   0  0
   -4.5831   -3.3511    0.0000 C   0  0
   -3.1261   -2.9949    0.0000 C   0  0
   -2.7060   -1.5549    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11  6  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
31694

> <plate>
HYCPK24643

> <well>
J18

> <supplier_cmpd_name>
Indirubin-3'-monoxime

> <ctcr_id>
7713

> <supplier_cmpd_id>
HY-19807

> <smiles>
O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34

> <pd_targets>
{IGF1R,GSK3B,STK17B,CDK5,CDK1,CDK2,AHR,RAC1,CDC42,RAB2A,RAB7A}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,Hydrolase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group","Tyrosine protein kinase InsR family","CMGC protein k
inase GSK family","CAMK protein kinase DAPK family","CMGC protein kinase CDK family","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Aryl hydrocarbon receptor","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/ca
lmodulin-dependent protein kinases","TK: Tyrosine kinase","Glycogen synthase kinase (GSK) family","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kina
ses (RTKs)","GSK subfamily","CDK5 subfamily","CDK1 subfamily","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Cell Cycle",Metabolism,"Developmental Biology","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transc
ription",Mitotic,"Biological oxidations","Nervous system development","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","SARS-CoV Infections","Generic Transcription Pathway","Regulat
ion of mitotic cell cycle","Phase I - Functionalization of compounds","Axon guidance","Leishmania infection","M Phase","Infection with Mycobacterium tuberculosis","IGF1R signaling cascade","SARS-CoV-1
 Infection","Transcriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","Cytochrome P450 - arranged by substrate type","Semaphorin interactions","Parasite infection","Mito
tic Prophase","Response of Mtb to phagocytosis","IRS-related events triggered by IGF1R","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","Activation of APC/C and APC/C:C
dc20 mediated degradation of mitotic proteins","Endogenous sterols","Sema4D in semaphorin signaling","Leishmania phagocytosis","Golgi Cisternae Pericentriolar Stack Reorganization","Suppression of pha
gosomal maturation","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression a
nd Degradation","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Prevention of phagosomal-lysosomal fusion","APC:Cdc20 mediated degradation of cell cycle p
roteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CDK1,CDK2,CDK5,CDK5R1,GSK3B}

> <broad_moa>
{"CDK inhibitor","glycogen synthase kinase inhibitor"}

> <synonyms>
{NDIRUBIN3'MONOXIM,INDIRUBIN-3'-MONOXIME,INDIRUBIN3'MONOXIME,indirubin-3'-oxime,indirubin3'oxime,160807-49-8,160807498,Indirubin-3-monoxime,Indirubin3monoxime,indirubin-3-oxime,indirubin3oxime,Indirub
in-3monoxime,3-(3-(Hydroxyamino)-1H-indol-2-yl)indol-2-one,3(3(Hydroxyamino)1Hindol2yl)indol2one,CHEBI:43645,"Indirubin 3'-monoxime","Indirubin 3'monoxime",indirubin-3'-monooxime,indirubin3'monooxime,
(Z)-1H,(Z)1H,1'H-(2,1'H(2,3,"EMD 402085",CC-207,402085,Indirubin-3'-monooxime}

> <pdid>
PD002811

> <targets>
{GSK-3beta}

> <classes>
{}

> <pubchem_cids>
{3707}

$$$$
CCI_2022
  SciTegic11012413012D

 49 56  0  0  1  0            999 V2000
   12.9746   -7.5241    0.0000 C   0  0
   11.6717   -8.2675    0.0000 C   0  0  1  0  0  0
   11.6642   -9.7675    0.0000 C   0  0
   10.3614  -10.5109    0.0000 N   0  0
    9.0661   -9.7544    0.0000 C   0  0
    9.0737   -8.2544    0.0000 C   0  0
   10.3765   -7.5109    0.0000 N   0  0
   10.3817   -6.0101    0.0000 C   0  0
   11.6833   -5.2646    0.0000 C   0  0
   11.6885   -3.7646    0.0000 C   0  0
   10.3921   -3.0101    0.0000 C   0  0
   10.3942   -1.5092    0.0000 N   0  0
    9.0960   -0.7561    0.0000 C   0  0
    7.7969   -1.5062    0.0000 C   0  0
    6.4978   -0.7562    0.0000 C   0  0
    6.4979    0.7438    0.0000 C   0  0
    7.7969    1.4938    0.0000 N   0  0
    7.7969    2.9938    0.0000 C   0  0
    9.0959    0.7439    0.0000 C   0  0
   10.3950    1.4939    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6048    2.4258    0.0000 C   0  0
   -5.0314    1.9623    0.0000 C   0  0
   -4.8522    3.4515    0.0000 C   0  0
   -6.3925    1.3319    0.0000 C   0  0
   -5.0313    0.4623    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9046    0.7483    0.0000 C   0  0
    5.2059    1.4944    0.0000 O   0  0
    9.0904   -3.7557    0.0000 N   0  0
    9.0852   -5.2557    0.0000 C   0  0
   10.3538  -12.0117    0.0000 C   0  0
   11.4078  -13.0277    0.0000 C   0  0
   10.3401  -14.0813    0.0000 O   0  0
    9.2865  -13.0136    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 13  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 30  2  0
 36 37  1  0
 37 38  2  0
 38 29  1  0
 38 39  1  0
 39 26  1  0
 39 40  2  0
 25 41  2  0
 41 21  1  0
 41 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  2  0
 45  8  1  0
  4 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 46  1  0
M  END
> <name>
CCI_2022

> <id>
31695

> <plate>
HYCPK24639

> <well>
K11

> <supplier_cmpd_name>
Fenebrutinib

> <ctcr_id>
15045

> <supplier_cmpd_id>
HY-19834

> <smiles>
C[C@H]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GDC-0853,HY-19834,Fenebrutinib,Fenebrutinib}

> <pdid>
PD048241

> <targets>
{Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5066   -6.1179    0.0000 C   0  0
    2.0381   -7.5429    0.0000 C   0  0
    0.5381   -7.5377    0.0000 C   0  0
   -0.3492   -8.7449    0.0000 C   0  0
   -1.8410   -8.5807    0.0000 O   0  0
   -2.7299   -9.7900    0.0000 C   0  0
   -4.2212   -9.6280    0.0000 C   0  0
   -5.1071  -10.8385    0.0000 C   0  0
   -4.5018  -12.2109    0.0000 C   0  0
   -3.0106  -12.3729    0.0000 C   0  0
   -2.1247  -11.1625    0.0000 C   0  0
   -5.3858  -13.4238    0.0000 C   0  0  2  0  0  0
   -4.7782  -14.7962    0.0000 C   0  0
   -5.6621  -16.0091    0.0000 C   0  0
   -5.0549  -17.3807    0.0000 O   0  0
   -7.1536  -15.8496    0.0000 O   0  0
   -6.8781  -13.2643    0.0000 C   0  0
   -8.3704  -13.1048    0.0000 C   0  0
   -9.8619  -12.9454    0.0000 C   0  0
    0.0796   -6.1095    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  3  0
 31 32  1  0
 16 33  1  0
 33 13  1  0
 11 34  1  0
 34  3  1  0
 34  7  2  0
M  END
> <name>
CCI_2022

> <id>
31696

> <plate>
HYCPK24639

> <well>
B20

> <supplier_cmpd_name>
LY2922470

> <ctcr_id>
14957

> <supplier_cmpd_id>
HY-19835

> <smiles>
COc1cccc2CCCN(Cc3ccc(COc4ccc(cc4)[C@H](CC(=O)O)C#CC)s3)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19835,LY2922470,LY2922470}

> <pdid>
PD054556

> <targets>
{GPR40}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    4.5219   -5.4395    0.0000 C   0  0
    4.2192   -3.9703    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0  1  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 C   0  0
   -5.1973   -2.9959    0.0000 O   0  0
   -3.9020   -5.2478    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.5517   -0.8722    0.0000 N   0  0
    7.5554   -1.9869    0.0000 C   0  0
    9.0472   -1.8301    0.0000 O   0  0
    6.8054   -3.2859    0.0000 C   0  0  1  0  0  0
    7.4155   -4.6562    0.0000 F   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21  7  1  0
 21 11  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  3  1  0
 25 26  1  1
M  END
> <name>
CCI_2022

> <id>
31697

> <plate>
HYCPK24638

> <well>
M9

> <supplier_cmpd_name>
PF-06650833

> <ctcr_id>
14903

> <supplier_cmpd_id>
HY-19836

> <smiles>
CC[C@H]1[C@@H](COc2nccc3cc(C(=O)N)c(OC)cc23)NC(=O)[C@H]1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-06650833,HY-19836,Zimlovisertib,PF-06650833}

> <pdid>
PD063743

> <targets>
{IRAK}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 38  0  0  1  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 O   0  0
   -9.0971    0.7229    0.0000 C   0  0  1  0  0  0
   -9.0893   -0.7771    0.0000 C   0  0
  -10.4010    1.4661    0.0000 C   0  0
  -11.6963    0.7098    0.0000 O   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 C   0  0
   -6.4772   -3.7666    0.0000 O   0  0
   -3.8787   -3.7540    0.0000 N   0  0
   -3.8704   -5.2548    0.0000 C   0  0
   -2.6539   -6.1104    0.0000 C   0  0
   -3.1125   -7.5385    0.0000 C   0  0
   -4.6125   -7.5437    0.0000 N   0  0
   -5.4899   -8.7603    0.0000 C   0  0
   -5.0809   -6.1188    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    7.6995   -2.1305    0.0000 C   0  0
    7.6995   -3.6305    0.0000 S   0  0
    6.4002   -4.3801    0.0000 O   0  0
    8.9988   -4.3801    0.0000 O   0  0
    7.6995   -5.1305    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 25  2  0
  9 31  1  0
 31 32  2  0
 32  6  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
M  END
> <name>
CCI_2022

> <id>
31698

> <plate>
HYCPK24633

> <well>
J9

> <supplier_cmpd_name>
MK-0941

> <ctcr_id>
13994

> <supplier_cmpd_id>
HY-19843

> <smiles>
CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(c2)C(=O)Nc3ccn(C)n3)cn1.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19843,MK-0941,MK-0941}

> <pdid>
PD070482

> <targets>
{Glucokinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.3698    6.2569    0.0000 C   0  0
   -1.3113    7.3197    0.0000 C   0  0
   -0.2484    6.2613    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 S   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -5.1923   -7.5071    0.0000 F   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -2.5943   -6.0070    0.0000 F   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 11  1  0
  6 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
 25 26  1  0
 16 27  2  0
 27  4  1  0
  2 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
31699

> <plate>
HYCPK24638

> <well>
M5

> <supplier_cmpd_name>
AZD-5069

> <ctcr_id>
14900

> <supplier_cmpd_id>
HY-19855

> <smiles>
C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc3cccc(F)c3F)n1)[C@@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19855,AZD-5069,AZD-5069}

> <pdid>
PD022771

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

105112  0  0  1  0            999 V2000
   25.2099  -12.1836    0.0000 N   0  0
   23.7420  -11.8753    0.0000 C   0  0
   22.7398  -12.9925    0.0000 C   0  0
   21.2710  -12.6841    0.0000 C   0  0
   20.2688  -13.8013    0.0000 C   0  0
   18.8000  -13.4929    0.0000 C   0  0  2  0  0  0
   18.3334  -12.0674    0.0000 N   0  0
   17.7978  -14.6101    0.0000 C   0  0
   18.2644  -16.0357    0.0000 O   0  0
   16.3290  -14.3017    0.0000 N   0  0
   15.3269  -15.4190    0.0000 C   0  0  1  0  0  0
   13.8580  -15.1105    0.0000 C   0  0
   13.3899  -13.6846    0.0000 C   0  0
   11.9212  -13.3761    0.0000 C   0  0
   11.4531  -11.9501    0.0000 C   0  0
   10.4744  -11.7445    0.0000 N   0  0
   15.7909  -16.8463    0.0000 C   0  0
   16.7691  -17.0538    0.0000 O   0  0
   14.7875  -17.9624    0.0000 N   0  0
   15.2515  -19.3897    0.0000 C   0  0  1  0  0  0
   16.7203  -19.6981    0.0000 C   0  0
   17.7207  -18.5828    0.0000 C   0  0
   17.4033  -17.1167    0.0000 C   0  0
   18.6996  -16.3619    0.0000 N   0  0
   19.8172  -17.3610    0.0000 C   0  0
   21.3084  -17.1987    0.0000 C   0  0
   22.1947  -18.4089    0.0000 C   0  0
   21.5897  -19.7815    0.0000 C   0  0
   20.0985  -19.9439    0.0000 C   0  0
   19.2123  -18.7336    0.0000 C   0  0
   14.2493  -20.5069    0.0000 C   0  0
   14.5604  -21.4573    0.0000 O   0  0
   12.7805  -20.1986    0.0000 N   0  0
   11.7783  -21.3158    0.0000 C   0  0  1  0  0  0
   12.2482  -22.7412    0.0000 C   0  0
   13.7173  -23.0479    0.0000 C   0  0
   14.8051  -22.0337    0.0000 C   0  0
   16.1083  -22.7765    0.0000 N   0  0
   15.8044  -24.2446    0.0000 C   0  0
   16.6928  -25.4533    0.0000 C   0  0
   16.0902  -26.8269    0.0000 C   0  0
   14.5993  -26.9919    0.0000 C   0  0
   13.7110  -25.7833    0.0000 C   0  0
   14.3135  -24.4096    0.0000 C   0  0
   10.3095  -21.0075    0.0000 C   0  0
    9.8429  -19.5819    0.0000 O   0  0
    9.3074  -22.1247    0.0000 N   0  0
    7.8386  -21.8163    0.0000 C   0  0  1  0  0  0
    7.3746  -20.3890    0.0000 C   0  0
    8.3780  -19.2729    0.0000 C   0  0
    7.9140  -17.8456    0.0000 C   0  0
    8.9174  -16.7295    0.0000 C   0  0
    8.4537  -15.3030    0.0000 N   0  0
    6.8364  -22.9335    0.0000 C   0  0
    7.3031  -24.3591    0.0000 O   0  0
    5.3676  -22.6252    0.0000 N   0  0
    4.3655  -23.7424    0.0000 C   0  0  1  0  0  0
    4.8353  -25.1678    0.0000 C   0  0
    6.3045  -25.4745    0.0000 C   0  0
    6.7743  -26.8999    0.0000 C   0  0
    8.2434  -27.2066    0.0000 C   0  0
    8.7130  -28.6312    0.0000 N   0  0
    2.8967  -23.4340    0.0000 C   0  0
    2.5856  -22.4837    0.0000 O   0  0
    1.8945  -24.5512    0.0000 N   0  0
    0.4257  -24.2429    0.0000 C   0  0  1  0  0  0
   -0.0383  -22.8156    0.0000 C   0  0
    0.9651  -21.6995    0.0000 C   0  0
    2.4421  -21.8741    0.0000 C   0  0
    3.0537  -20.5045    0.0000 N   0  0
    1.9405  -19.5003    0.0000 C   0  0
    1.9422  -18.0003    0.0000 C   0  0
    0.6440  -17.2488    0.0000 C   0  0
   -0.6558  -17.9974    0.0000 C   0  0
   -0.6575  -19.4974    0.0000 C   0  0
    0.6407  -20.2488    0.0000 C   0  0
   -0.5765  -25.3601    0.0000 C   0  0
   -0.1098  -26.7857    0.0000 O   0  0
   -2.0453  -25.0518    0.0000 N   0  0
   -3.0474  -26.1690    0.0000 C   0  0  1  0  0  0
   -4.5162  -25.8606    0.0000 C   0  0
   -5.5184  -26.9778    0.0000 C   0  0
   -5.0552  -28.4045    0.0000 C   0  0
   -6.0590  -29.5191    0.0000 C   0  0
   -7.5262  -29.2070    0.0000 C   0  0
   -7.9895  -27.7803    0.0000 C   0  0
   -6.9856  -26.6658    0.0000 C   0  0
   -4.9831  -24.4343    0.0000 C   0  0
   -6.4506  -24.1236    0.0000 C   0  0
   -6.9154  -22.6974    0.0000 C   0  0
   -5.9126  -21.5818    0.0000 C   0  0
   -4.4451  -21.8925    0.0000 C   0  0
   -3.9804  -23.3187    0.0000 C   0  0
   -2.5834  -27.5963    0.0000 C   0  0
   -1.1161  -27.9075    0.0000 O   0  0
   -3.5868  -28.7124    0.0000 N   0  0
   -3.1228  -30.1397    0.0000 C   0  0  1  0  0  0
   -4.1262  -31.2558    0.0000 C   0  0
   -3.6623  -32.6831    0.0000 C   0  0
   -4.6657  -33.7992    0.0000 C   0  0
   -4.2017  -35.2265    0.0000 C   0  0
   -5.2045  -36.3420    0.0000 N   0  0
   -1.6553  -30.4541    0.0000 C   0  0
   -1.1932  -31.8811    0.0000 O   0  0
   -0.6502  -29.3407    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
 20 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 36  1  0
 44 39  1  0
 34 45  1  0
 45 46  2  0
 45 47  1  0
 48 47  1  6
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 48 54  1  0
 54 55  2  0
 54 56  1  0
 57 56  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 57 63  1  0
 63 64  2  0
 63 65  1  0
 66 65  1  6
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 68  1  0
 76 71  1  0
 66 77  1  0
 77 78  2  0
 77 79  1  0
 80 79  1  6
 80 81  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 82  1  0
 81 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  2  0
 93 88  1  0
 80 94  1  0
 94 95  2  0
 94 96  1  0
 97 96  1  6
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
 97103  1  0
103104  2  0
103105  1  0
M  END
> <name>
CCI_2022

> <id>
31700

> <plate>
HYCPK24635

> <well>
A17

> <supplier_cmpd_name>
LTX-315

> <ctcr_id>
14265

> <supplier_cmpd_id>
HY-19894

> <smiles>
NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(c7ccccc7)c8ccccc8)C(=O
)N[C@@H](CCCCN)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KKWWKKW-Dip-K-NH2,HY-19894,LTX-315,LTX-315}

> <pdid>
PD071521

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 S   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 N   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -3.8756   -9.7587    0.0000 C   0  0
   -5.1708  -10.5153    0.0000 C   0  0
   -5.1632  -12.0153    0.0000 C   0  0
   -3.8604  -12.7587    0.0000 C   0  0
   -2.5652  -12.0022    0.0000 C   0  0
   -2.5728  -10.5022    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
  5 22  1  0
 22  1  1  0
  4 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26  3  1  0
M  END
> <name>
CCI_2022

> <id>
31701

> <plate>
HYCPK24640

> <well>
N21

> <supplier_cmpd_name>
COTI-2

> <ctcr_id>
11985

> <supplier_cmpd_id>
HY-19896

> <smiles>
C1CC2=C(C(=NNC(=S)N3CCN(CC3)C4=CC=CC=N4)C1)N=CC=C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{OTI,COTI-2,COTI2,1039455-84-9,1039455849,"COTI2; COTI 2",SCHEMBL19859846,BCP28961,AK00799419,T4325}

> <pdid>
PD044386

> <targets>
{p53 mutants,Apoptosis,MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{74334923}

$$$$
CCI_2022
  SciTegic11012413012D

 42 44  0  0  0  0            999 V2000
   15.5010    2.2539    0.0000 Cl  0  0
    9.1118   -3.7308    0.0000 C   0  0
    7.8090   -2.9872    0.0000 O   0  0
    7.8007   -1.4864    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 O   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
   10.4010   -1.4751    0.0000 N   0  0
   11.6971   -0.7184    0.0000 S   0  0
   13.0002   -1.4612    0.0000 O   0  0
   11.6893    0.7816    0.0000 O   0  0
   12.9921    0.0386    0.0000 C   0  0
    7.7851    3.0144    0.0000 C   0  0
    6.4840    3.7607    0.0000 C   0  0
    9.0818    3.7685    0.0000 C   0  0
    7.7806    4.5144    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 11  1  0
 29 24  1  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  4  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 31 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
> <name>
CCI_2022

> <id>
31702

> <plate>
HYCPK24644

> <well>
F10

> <supplier_cmpd_name>
ITX5061

> <ctcr_id>
15663

> <supplier_cmpd_id>
HY-19900

> <smiles>
Cl.COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c4ccccc24)cc(cc1NS(=O)(=O)C)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19900,ITX5061,ITX5061}

> <pdid>
PD100918

> <targets>
{Autophagy,HCV,p38 MAPK}

> <classes>
{Anti-infection,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.8306    6.4995    0.0000 C   0  0
    7.3306    6.5073    0.0000 C   0  0
    6.5736    7.8023    0.0000 C   0  0
    8.0874    5.2113    0.0000 C   0  0
    7.3442    3.9074    0.0000 C   0  0
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    8.0734    7.8105    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  1  0
  2 24  1  0
M  END
> <name>
CCI_2022

> <id>
31703

> <plate>
HYCPK24635

> <well>
C7

> <supplier_cmpd_name>
ASP-9521

> <ctcr_id>
11835

> <supplier_cmpd_id>
HY-19903

> <smiles>
CC(C)(CC1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)OC)O

> <pd_targets>
{AKR1C3}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 24-hydroxycholeste
rol"}

> <broad_targets>
{}

> <broad_moa>
{"aldo-keto reductase inhibitor"}

> <synonyms>
{SP952,ASP-9521,ASP9521,1126084-37-4,1126084374,"ASP 9521",CHEMBL4513510,SCHEMBL3099404,BCP20729,BDBM50509767,s6749,AKOS032962873,CS-6921,CS6921,AS-55988,AS55988,HY-19903,HY19903,AK00792700,A14412,"AS
P9521;  ASP 9521; AKR1C3 inhibitor ; 17HSD5 inhibitor",4-(2-Hydroxy-2-methylpropyl)pipe,4(2Hydroxy2methylpropyl)pipe,T4529}

> <pdid>
PD078532

> <targets>
{AKR1C3,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{25210792}

$$$$
CCI_2022
  SciTegic11012413012D

 40 42  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0  1  0  0  0
   -2.6009    2.9941    0.0000 C   0  0
   -2.5962    1.4933    0.0000 C   0  0
   -3.8931    0.7380    0.0000 C   0  0
   -3.8885   -0.7620    0.0000 F   0  0
   -5.1897   -0.0162    0.0000 F   0  0
   -5.1947    1.4836    0.0000 F   0  0
   -1.3069    5.2503    0.0000 C   0  0
   -2.6059    6.0003    0.0000 C   0  0
   -2.6059    7.5003    0.0000 C   0  0
   -1.3069    8.2504    0.0000 C   0  0
   -0.0079    7.5004    0.0000 C   0  0
   -0.0078    6.0004    0.0000 C   0  0
   -1.3038    9.7512    0.0000 C   0  0
   -2.6016   10.5034    0.0000 O   0  0
   -0.0030   10.4998    0.0000 N   0  0
    0.0001   12.0006    0.0000 C   0  0
    1.3009   12.7491    0.0000 C   0  0
    1.3039   14.2500    0.0000 C   0  0
    2.6040   14.9981    0.0000 O   0  0
    0.0062   15.0022    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0072   -7.5017    0.0000 C   0  0
   -1.2902   -8.2546    0.0000 C   0  0
    1.3076   -8.2492    0.0000 C   0  0
    0.0103   -9.0017    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  4 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
CCI_2022

> <id>
31704

> <plate>
HYCPK24639

> <well>
N22

> <supplier_cmpd_name>
Adomeglivant

> <ctcr_id>
15079

> <supplier_cmpd_id>
HY-19904

> <smiles>
Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(cc2)C(=O)NCCC(=O)O)cc(C)c1c3ccc(cc3)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY2409021,HY-19904,Adomeglivant,Adomeglivant}

> <pdid>
PD052633

> <targets>
{Glucagon Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8919   -5.2533    0.0000 C   0  0
   -5.1893   -6.0062    0.0000 F   0  0
   -2.5914   -6.0008    0.0000 F   0  0
   -3.8888   -6.7533    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.0008    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    2.6012    3.0004    0.0000 C   0  0
    1.3027    3.7530    0.0000 S   0  0
    1.3041    5.2530    0.0000 O   0  0
    0.4360    3.2541    0.0000 O   0  0
    0.4372    4.2540    0.0000 C   0  0
    6.5002    3.7447    0.0000 C   0  0
    7.8004    4.4926    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  4 20  1  0
 20 21  3  0
  3 22  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 25 32  1  0
 32 33  3  0
M  END
> <name>
CCI_2022

> <id>
31705

> <plate>
HYCPK24633

> <well>
J11

> <supplier_cmpd_name>
BAY-85-8501

> <ctcr_id>
13981

> <supplier_cmpd_id>
HY-19908

> <smiles>
CN1[C@@H](C(=C(C)N(C1=O)c2cccc(c2)C(F)(F)F)C#N)c3ccc(cc3S(=O)(=O)C)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19908,BAY-85-8501,BAY-85-8501}

> <pdid>
PD054553

> <targets>
{Elastase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
   -1.1509   -2.6325    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.7960   -4.3861    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 B   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 F   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -3.9058    5.2499    0.0000 C   0  0
   -5.2053    5.9990    0.0000 F   0  0
   -3.9053    3.7499    0.0000 F   0  0
   -5.2045    4.4992    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  9 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26  7  1  0
M  END
> <name>
CCI_2022

> <id>
31706

> <plate>
HYCPK24636

> <well>
O4

> <supplier_cmpd_name>
Acoziborole

> <ctcr_id>
14603

> <supplier_cmpd_id>
HY-19910

> <smiles>
CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCYX-7158,AN5568,HY-19910,Acoziborole,Acoziborole}

> <pdid>
PD058257

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   10.3020    0.0267    0.0000 C   0  0
    8.8020    0.0216    0.0000 C   0  0
    7.9161    1.2320    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.9245   -1.1950    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
    8.3768    2.6577    0.0000 C   0  0
    7.3710    3.7705    0.0000 O   0  0
    9.8442    2.9730    0.0000 N   0  0
   10.3054    4.4003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31707

> <plate>
HYCPK24639

> <well>
K7

> <supplier_cmpd_name>
Fruquintinib

> <ctcr_id>
11314

> <supplier_cmpd_id>
HY-19912

> <smiles>
Cc1c(c2c(o1)cc(cc2)Oc1ncnc2cc(c(cc12)OC)OC)C(=O)NC

> <pd_targets>
{KDR,FLT4,FLT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR
 leading to receptor dimerization"}

> <broad_targets>
{KDR}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{Fruquintinib,1194506-26-7,1194506267,HMPL-013,HMPL013,Fruquintinib(HMPL-013),Fruquintinib(HMPL013),UNII-49DXG3M5ZW,UNII49DXG3M5ZW,49DXG3M5ZW,"6-(6,7-dimethoxyquinazolin-4-yl)oxy-N,2-dimethyl-1-benzof
uran-3-carboxamide","6(6,7dimethoxyquinazolin4yl)oxyN,2dimethyl1benzofuran3carboxamide","6-((6,7-dimethoxyquinazolin-4-yl)oxy)-N,2-dimethylbenzofuran-3-carboxamide","6((6,7dimethoxyquinazolin4yl)oxy)N
,2dimethylbenzofuran3carboxamide",6,T2656}

> <pdid>
PD052672

> <targets>
{VEGFRs,VEGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44480399}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 N   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -9.0804   -3.7710    0.0000 C   0  0
   -9.0728   -5.2710    0.0000 C   0  0
   -7.7700   -6.0144    0.0000 C   0  0
   -6.4747   -5.2579    0.0000 N   0  0
   -6.4823   -3.7579    0.0000 C   0  0
  -10.3680   -6.0276    0.0000 Cl  0  0
   -7.8059    2.9871    0.0000 C   0  0
   -6.5107    3.7438    0.0000 C   0  0
   -6.5183    5.2438    0.0000 C   0  0
   -7.8211    5.9872    0.0000 C   0  0
   -9.1164    5.2306    0.0000 C   0  0
   -9.1088    3.7306    0.0000 N   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  4 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
31708

> <plate>
HYCPK24637

> <well>
I13

> <supplier_cmpd_name>
MK-1064

> <ctcr_id>
12840

> <supplier_cmpd_id>
HY-19914

> <smiles>
COc1c(nc(cc1)CNC(=O)c1c(ncc(c1)c1cc(cnc1)Cl)c1ccccn1)OC

> <pd_targets>
{CYP3A4,HCRTR1,HCRTR2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Short peptide receptor (f
amily A GPCR)","Cytochrome P450 3A4","Orexin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Orexin receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Orexin and neuropeptides FF and QRFP bind to their respective recept
ors"}

> <broad_targets>
{}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{K106,mk-1064,mk1064,1207253-08-4,1207253084,MK1064,CHEMBL3338866,UNII-O812716S9E,UNIIO812716S9E,O812716S9E,"MK 1064",GTPL9306,SCHEMBL3486358,"MK-1064(Urokinase inhibitor 1)","MK1064(Urokinase inhibit
or 1)",BCP19608,EX-A1222,EXA1222,BDBM50028059,s6726,ZINC68201066,AKOS030632030,CS-5968,CS5968,DB15028,SB16800,AK684360,AS-74199,AS74199,HY-19,HY19,T3722,MK-1064}

> <pdid>
PD046162

> <targets>
{OX2,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{44633765}

$$$$
CCI_2022
  SciTegic11012413012D

 38 37  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1985   -0.0008    0.0000 O   0  0
    3.9014    2.2508    0.0000 C   0  0
    5.2014    3.0008    0.0000 C   0  0
    5.2028    4.5008    0.0000 O   0  0
    6.4999    2.2500    0.0000 O   0  0
    3.9012   -0.7800    0.0000 C   0  0
    5.2003   -1.5297    0.0000 O   0  0
    2.6025   -1.5306    0.0000 O   0  0
   11.5999    2.2500    0.0000 O   0  0
   11.5999    0.7500    0.0000 C   0  0
   10.3007    0.0004    0.0000 O   0  0
   12.8999    0.0000    0.0000 C   0  0
   14.1999    0.7500    0.0000 C   0  0
   15.4985   -0.0008    0.0000 O   0  0
   14.2013    2.2508    0.0000 C   0  0
   15.5013    3.0008    0.0000 C   0  0
   15.5028    4.5008    0.0000 O   0  0
   16.7999    2.2500    0.0000 O   0  0
   14.2011   -0.7800    0.0000 C   0  0
   15.5003   -1.5297    0.0000 O   0  0
   12.9024   -1.5306    0.0000 O   0  0
   23.1980   -1.4916    0.0000 C   0  0
   23.1980    0.0084    0.0000 N   0  0
   21.8989    0.7584    0.0000 C   0  0  1  0  0  0
   20.5999    0.0084    0.0000 C   0  0
   20.5999   -1.4916    0.0000 C   0  0
   21.8989   -2.2416    0.0000 C   0  0
   21.8989    2.2592    0.0000 C   0  0
   20.6011    3.0113    0.0000 C   0  0
   20.6034    4.5113    0.0000 C   0  0
   21.9036    5.2593    0.0000 C   0  0
   23.2015    4.5072    0.0000 N   0  0
   23.1991    3.0072    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 27  1  0
 29 33  1  1
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
31709

> <plate>
HYCPK24643

> <well>
C5

> <supplier_cmpd_name>
Anatabine (dicitrate)

> <ctcr_id>
15521

> <supplier_cmpd_id>
HY-19918A

> <smiles>
OC(=O)CC(O)(CC(=O)O)C(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O.C1N[C@@H](CC=C1)c2cccnc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19918A,"Anatabine (dicitrate)","Anatabine (dicitrate)"}

> <pdid>

> <targets>
{Amyloid-²,nAChR,NF-ºB}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.9254   -5.8780    0.0000 O   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2998   -4.8240    0.0000 C   0  0
    5.4168   -6.0363    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7962    1.4909    0.0000 O   0  0
   -6.4926   -0.7562    0.0000 O   0  0
   -7.7929   -0.0089    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2537    0.5858    0.0000 C   0  0
    5.6776    1.0576    0.0000 C   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7088    1.1126    0.0000 C   0  0
    0.5886    2.1101    0.0000 C   0  0
    0.8924    3.5790    0.0000 C   0  0
    2.3165    4.0504    0.0000 C   0  0
    3.4367    3.0528    0.0000 C   0  0
    4.8607    3.5242    0.0000 Cl  0  0
    5.3744   -0.4112    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 21  2  0
 21 12  1  0
 11 22  1  0
 22 23  2  0
 23  8  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 25 34  1  0
 24 35  2  0
 35  5  1  0
M  END
> <name>
CCI_2022

> <id>
31710

> <plate>
HYCPK24633

> <well>
J15

> <supplier_cmpd_name>
BMS-779788

> <ctcr_id>
11833

> <supplier_cmpd_id>
HY-19919

> <smiles>
OC(C)(C)c1cn(c2ccc(c3cccc(S(=O)(=O)C)c3)cc2)c(C(C)(c2ccccc2Cl)C)n1

> <pd_targets>
{NR1H2,NR1H3,RXRA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{L65,BMS-779788,BMS779788,918348-67-1,918348671,XL-652,XL652,CHEMBL3360975,4rak,SCHEMBL799993,BCP20751,BDBM50034775,AKOS032945035,ZINC114616428,CS-6167,CS6167,HY-19919,HY19919,BMS-779788(XL-652),BMS77
9788(XL652),Q27456220,T3970}

> <pdid>
PD063588

> <targets>
{LXR¦Á,LXR¦Â,LXR}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{59251511}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   10.0963   -3.2657    0.0000 Cl  0  0
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9195   -5.8781    0.0000 N   0  0
    4.5250   -7.2514    0.0000 C   0  0
    6.0165   -7.4107    0.0000 C   0  0
    6.6244   -8.7820    0.0000 C   0  0
    5.7408   -9.9941    0.0000 C   0  0
    4.2492   -9.8349    0.0000 C   0  0
    3.6414   -8.4636    0.0000 C   0  0
    2.1498   -8.3044    0.0000 F   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22  9  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 30 31  1  0
 31 23  2  0
M  END
> <name>
CCI_2022

> <id>
31711

> <plate>
HYCPK24642

> <well>
H19

> <supplier_cmpd_name>
Vactosertib (Hydrochloride)

> <ctcr_id>
15419

> <supplier_cmpd_id>
HY-19928A

> <smiles>
Cl.Cc1cccc(n1)c2nc(CNc3ccccc3F)[nH]c2c4ccc5ncnn5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EW-7197 (Hydrochloride)","TEW-7197 (Hydrochloride)",HY-19928A,"Vactosertib (Hydrochloride)","Vactosertib (Hydrochloride)"}

> <pdid>
PD021555

> <targets>
{TGF-² Receptor}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 N   0  0
    5.4984    5.5498    0.0000 C   0  0
    6.2484    4.2507    0.0000 C   0  0
    5.2447    3.1360    0.0000 S   0  0
    7.7409    4.0939    0.0000 C   0  0
    8.7075    5.2344    0.0000 C   0  0
   10.1833    4.9658    0.0000 C   0  0
   10.6885    3.5535    0.0000 C   0  0
    9.7181    2.4097    0.0000 C   0  0
    8.2423    2.6783    0.0000 C   0  0
    6.1088    6.9208    0.0000 C   0  0
    5.3227    8.1925    0.0000 C   0  0
    6.0342    9.5130    0.0000 C   0  0
    7.5336    9.5571    0.0000 C   0  0
    8.3214    8.2807    0.0000 C   0  0
    7.6100    6.9602    0.0000 C   0  0
    8.2450   10.8777    0.0000 O   0  0
    5.2463   10.7894    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 25 30  1  0
M  END
> <name>
CCI_2022

> <id>
31712

> <plate>
HYCPK24638

> <well>
I8

> <supplier_cmpd_name>
COH29

> <ctcr_id>
11606

> <supplier_cmpd_id>
HY-19931

> <smiles>
c1c(ccc(c1O)O)C(=O)Nc1nc(c(s1)c1ccccc1)c1cc(c(cc1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{COH29,1190932-38-7,1190932387,COH-29,"Rnr inhibitor COH29",UNII-07802BU06S,UNII07802BU06S,07802BU06S,"N-(4-(3,4-dihydroxyphenyl)-5-phenylthiazol-2-yl)-3,4-dihydroxybenzamide","N(4(3,4dihydroxyphenyl)
5phenylthiazol2yl)3,4dihydroxybenzamide",CHEMBL4297421,SCHEMBL10036527,"COH 29; COH-29","COH 29; COH29",BCP29969,EX-A2608,EXA2608,CS-6153,CS6153,SB17258,AK685518,BS-14458,BS14458,H,T3157}

> <pdid>
PD065398

> <targets>
{RNR( KB cell),DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{44253415}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    9.8627   -3.1177    0.0000 Cl  0  0
    7.3643   -7.3922    0.0000 C   0  0
    6.5216   -8.6331    0.0000 C   0  0  1  0  0  0
    7.1659   -9.9877    0.0000 O   0  0
    5.3830   -9.6097    0.0000 C   0  0
    4.4995   -8.4783    0.0000 C   0  0  1  0  0  0
    3.6513   -9.7154    0.0000 N   0  0
    5.5450   -7.4946    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 N   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  0
 27 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
CCI_2022

> <id>
31713

> <plate>
HYCPK24644

> <well>
I7

> <supplier_cmpd_name>
TAS-117 (hydrochloride)

> <ctcr_id>
15690

> <supplier_cmpd_id>
HY-19934A

> <smiles>
Cl.C[C@@]1(O)C[C@@](N)(C1)c2ccc(cc2)c3nc4c5cnccc5OCn4c3c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19934A,"TAS-117 (hydrochloride)","TAS-117 (hydrochloride)"}

> <pdid>
PD122253

> <targets>
{Akt,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
   -3.8911    9.7534    0.0000 C   0  0
   -5.1878   10.5074    0.0000 O   0  0
   -2.5892   10.5001    0.0000 N   0  0
   -2.5840   12.0009    0.0000 C   0  0
   -1.2822   12.7477    0.0000 C   0  0
   -1.2770   14.2485    0.0000 C   0  0
    0.0231   14.9967    0.0000 C   0  0
    0.0252   16.4967    0.0000 C   0  0
   -1.2727   17.2486    0.0000 C   0  0
   -1.2706   18.7486    0.0000 Cl  0  0
   -2.5728   16.5004    0.0000 C   0  0
   -2.5750   15.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
31714

> <plate>
HYCPK24644

> <well>
K15

> <supplier_cmpd_name>
YU238259

> <ctcr_id>
11665

> <supplier_cmpd_id>
HY-19977

> <smiles>
COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCCc3ccc(Cl)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YU238259,1943733-16-1,1943733161,YU-238259,SCHEMBL17912765,BCP20794,EX-A1829,EXA1829,s8379,ZINC669685255,CCG-269331,CCG269331,BS-16400,BS16400,HY-19977,HY19977,AK00779519,CS-0017546,CS0017546,T4339}

> <pdid>
PD078310

> <targets>
{HDR,DNA-PK}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{121473004}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
   -1.1705   -4.4017    0.0000 C   0  0
   -0.6001   -3.0144    0.0000 O   0  0
    0.8873   -2.8137    0.0000 C   0  0
    1.4440   -1.4074    0.0000 C   0  0
    2.9458   -1.2253    0.0000 C   0  0
    3.5167    0.1618    0.0000 O   0  0
    0.1097   -0.7860    0.0000 N   0  0
   -1.3709   -1.4257    0.0000 C   0  0
   -1.5537    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    2.3739    0.9186    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13  4  1  0
 13 14  2  0
M  END
> <name>
CCI_2022

> <id>
31715

> <plate>
HYCPK24641

> <well>
F18

> <supplier_cmpd_name>
Eprenetapopt

> <ctcr_id>
16113

> <supplier_cmpd_id>
HY-19980

> <smiles>
COCC1(CO)N2CCC(CC2)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APR-246,PRIMA-1Met,HY-19980,Eprenetapopt,Eprenetapopt}

> <pdid>
PD003445

> <targets>
{Apoptosis,Autophagy,Ferroptosis,MDM-2/p53}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
   -0.5993   -3.0143    0.0000 O   0  0
    0.8873   -2.8137    0.0000 C   0  0
    1.4440   -1.4074    0.0000 C   0  0
    2.9458   -1.2253    0.0000 C   0  0
    3.8632   -2.4121    0.0000 O   0  0
    0.1097   -0.7860    0.0000 N   0  0
   -1.3709   -1.4257    0.0000 C   0  0
   -1.5537    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    2.3739    0.9186    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12  3  1  0
 12 13  2  0
M  END
> <name>
CCI_2022

> <id>
31716

> <plate>
HYCPK24641

> <well>
F20

> <supplier_cmpd_name>
PRIMA-1

> <ctcr_id>
8340

> <supplier_cmpd_id>
HY-19980A

> <smiles>
OCC1(CO)N2CCC(CC2)C1=O

> <pd_targets>
{KMT2A,MEN1,CYP2C19,RORC,CYP2C9,MAPT,LEF}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Other cytosolic protein",Reader,"Cytochrome P450","Nuclear receptor",Protease,Bromodomain,"Cytochrome P450 family 2","Nuclear hormone receptor su
bfamily 1","Metallo protease","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group 
F member 3","Cytochrome P450 2C9","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Neuronal System",Disease,"Biological oxidations","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Infectious disease","Phase I 
- Functionalization of compounds","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged
 by substrate type","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins",Xenobiotics,"RUNX3 Regulates Immune Response an
d Cell Migration","Post NMDA receptor activation events","CYP2E1 reactions","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"TP53 inhibitor"}

> <synonyms>
{RIMA,prima-1,prima1,5608-24-2,5608242,NSC281668,NSC-281668,"2,2-Bis(hydroxymethyl)-3-quinuclidinone","2,2Bis(hydroxymethyl)3quinuclidinone","2,2-bis(hydroxymethyl)-1-azabicyclo(2.2.2)octan-3-one","2,
2bis(hydroxymethyl)1azabicyclo(2.2.2)octan3one","2,2-bis(hydroxymethyl)-1-azabicyclo(2,2,2,)octan-3-one","2,2bis(hydroxymethyl)1azabicyclo(2,2,2,)octan3one",UNII-GHC34M30BG,UNIIGHC34M30BG,GHC34M30BG,M
LS003115529,MFCD04974196,1862,PRIMA-1}

> <pdid>
PD003522

> <targets>
{Apoptosis,Autophagy,Ferroptosis,MDM-2/p53}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{322968}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
   -7.8147   -5.9518    0.0000 C   0  0
   -6.5115   -5.2090    0.0000 O   0  0
   -5.2155   -5.9657    0.0000 C   0  0
   -3.9116   -5.2225    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 N   0  0
   -1.3117   -5.2360    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1946    3.0004    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -6.4996   -0.7475    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 17  1  0
 33 34  2  0
 34 14  1  0
 12 35  2  0
 35  8  1  0
M  END
> <name>
CCI_2022

> <id>
31717

> <plate>
HYCPK24639

> <well>
I19

> <supplier_cmpd_name>
Derazantinib

> <ctcr_id>
15032

> <supplier_cmpd_id>
HY-19981

> <smiles>
COCCNCCc1cccc(Nc2ncc3C[C@@H](c4ccccc4F)c5ccccc5c3n2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ARQ-087,HY-19981,Derazantinib,Derazantinib}

> <pdid>
PD076519

> <targets>
{FGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    8.2786    1.0675    0.0000 C   0  0
    6.8550    0.5950    0.0000 O   0  0
    6.5517   -0.8722    0.0000 C   0  0  1  0  0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.8054   -3.2859    0.0000 N   0  0
    5.3382   -2.9741    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -3.6607    4.2349    0.0000 N   0  0
   -5.1520    4.0729    0.0000 C   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.4120   -4.6559    0.0000 C   0  0
    8.9035   -4.8153    0.0000 O   0  0
    6.5281   -5.8688    0.0000 C   0  0
    7.1353   -7.2404    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 14  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 10  1  0
 26 21  2  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
M  END
> <name>
CCI_2022

> <id>
31718

> <plate>
HYCPK24645

> <well>
M14

> <supplier_cmpd_name>
PF-06459988

> <ctcr_id>
16210

> <supplier_cmpd_id>
HY-19985

> <smiles>
CO[C@H]1CN(C[C@@H]1COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)C(=O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19985,PF-06459988,PF-06459988}

> <pdid>
PD039892

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    8.2786    1.0675    0.0000 C   0  0
    6.8550    0.5950    0.0000 O   0  0
    6.5517   -0.8722    0.0000 C   0  0  2  0  0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.8054   -3.2859    0.0000 N   0  0
    5.3382   -2.9741    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -3.6607    4.2349    0.0000 N   0  0
   -5.1520    4.0729    0.0000 C   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.4120   -4.6559    0.0000 C   0  0
    8.9035   -4.8153    0.0000 O   0  0
    6.5281   -5.8688    0.0000 C   0  0
    7.1353   -7.2404    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 14  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 10  1  0
 26 21  2  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
M  END
> <name>
CCI_2022

> <id>
31719

> <plate>
HYCPK24634

> <well>
L21

> <supplier_cmpd_name>
(3S,4S)-PF-06459988

> <ctcr_id>
14201

> <supplier_cmpd_id>
HY-19985A

> <smiles>
CO[C@@H]1CN(C[C@H]1COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)C(=O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19985A,"(3S,4S)-PF-06459988","(3S,4S)-PF-06459988"}

> <pdid>
PD039892

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
   11.6774    3.7572    0.0000 C   0  0
   10.3799    3.0046    0.0000 N   0  0
    9.0795    3.7523    0.0000 C   0  0
   10.3820    1.5037    0.0000 C   0  0
   11.6823    0.7560    0.0000 O   0  0
    9.0837    0.7507    0.0000 C   0  0
    9.0858   -0.7501    0.0000 C   0  0
    7.7876   -1.5032    0.0000 S   0  0
    7.7897   -3.0040    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.0923   -3.7495    0.0000 S   0  0
   10.3897   -2.9950    0.0000 C   0  0
   11.6923   -3.7405    0.0000 C   0  0
   12.9897   -2.9860    0.0000 C   0  0
   14.2915   -3.7311    0.0000 O   0  0
   12.9845   -1.4860    0.0000 O   0  5
   16.7922   -0.3782    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 18  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  CHG  2  34  -1  35   1
M  END
> <name>
CCI_2022

> <id>
31720

> <plate>
HYCPK24639

> <well>
N11

> <supplier_cmpd_name>
MK-571 (sodium salt)

> <ctcr_id>
13395

> <supplier_cmpd_id>
HY-19989A

> <smiles>
CN(C)C(=O)CCSC(c1cccc(c1)/C=C/c1nc2c(ccc(c2)Cl)cc1)SCCC(=O)[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{115103-85-0,115103850,"MK-571 sodium","MK571 sodium","MK-571 sodium salt","MK571 sodium salt",MK571,MK-571,"MK-571 (sodium salt)","MK571 (sodium salt)","MK-571 sodium salt hydrate","MK571 sodium salt
 hydrate","MK-0679 sodium salt","MK0679 sodium salt",L-660711,L660711,"115103-85-0 (sodium salt); 115104-28-4 (free acid).","115103850 (sodium salt); 115104284 (free acid).",CHEMBL89768,"MK571, Sodium
 Salt",NCGC,T3148,"Verlukast sodium"}

> <pdid>

> <targets>
{CysLTR1,Leukotriene Receptor}

> <classes>
{Immunology/Inflammation,GPCR/G Protein}

> <pubchem_cids>
{16760569}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -9.1013    3.7382    0.0000 O   0  0
   -9.1022    5.2382    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
  4 21  1  0
M  END
> <name>
CCI_2022

> <id>
31721

> <plate>
HYCPK24639

> <well>
H12

> <supplier_cmpd_name>
GSK137647A

> <ctcr_id>
12733

> <supplier_cmpd_id>
HY-19995

> <smiles>
Cc1cc(c(c(c1)C)NS(=O)(=O)c1ccc(cc1)OC)C

> <pd_targets>
{GABRA3,GABRB3,GABRG2,FFAR4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Ligand-gated ion channel","Family A G protein-coupled receptor","GABA-A receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GP
CR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Free fatty acid receptors"}

> <broad_targets>
{FFAR4}

> <broad_moa>
{"free fatty acid receptor agonist"}

> <synonyms>
{GSK137647A,349085-82-1,349085821,"4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide","4methoxyN(2,4,6trimethylphenyl)benzenesulfonamide","GSK 137647",GSK-137647A,N-mesityl-4-methoxybenzenesulfona
mide,Nmesityl4methoxybenzenesulfonamide,CHEMBL3311308,MFCD02007969,"4-methoxy-N-(2,4,6-trimethylphenyl)-benzenesulfonamide",CBMicro_012617,CBMicro012617,CBMicro-012617,"CBMicro 012617",Opr,T3171}

> <pdid>
PD017596

> <targets>
{GPR120}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein}

> <pubchem_cids>
{743974}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1951   -3.0101    0.0000 C   0  0
   -6.4937   -3.7609    0.0000 C   0  0
   -7.7932   -3.0118    0.0000 C   0  0
   -7.7942   -1.5118    0.0000 C   0  0
   -6.4957   -0.7609    0.0000 C   0  0
   -5.1961   -1.5100    0.0000 C   0  0
   -9.0944   -0.7622    0.0000 N   0  0
  -10.4464   -1.3820    0.0000 C   0  0
  -11.4491   -0.2664    0.0000 C   0  0
  -10.6978    1.0320    0.0000 C   0  0
   -9.2309    0.7187    0.0000 N   0  0
   -1.2956   -3.7547    0.0000 S   0  0
   -1.2953   -2.2547    0.0000 O   0  0
    0.0035   -3.0047    0.0000 O   0  0
   -1.2951   -5.2556    0.0000 C   0  0
   -2.5939   -6.0060    0.0000 C   0  0
   -2.5934   -7.5060    0.0000 C   0  0
   -1.2941   -8.2556    0.0000 C   0  0
    0.0047   -7.5052    0.0000 N   0  0
    0.0042   -6.0052    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 15 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 13 37  2  0
 37  9  1  0
M  END
> <name>
CCI_2022

> <id>
31722

> <plate>
HYCPK24639

> <well>
H22

> <supplier_cmpd_name>
Taprenepag isopropyl

> <ctcr_id>
15022

> <supplier_cmpd_id>
HY-19998

> <smiles>
CC(C)OC(=O)COc1cccc(CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-04217329,HY-19998,"Taprenepag isopropyl","Taprenepag isopropyl"}

> <pdid>
PD100901

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 48  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    6.4000    2.2500    0.0000 C   0  0
    6.4000    0.7500    0.0000 S   0  0
    5.1007    0.0004    0.0000 O   0  0
    7.6992    0.0004    0.0000 O   0  0
    6.4000   -0.7500    0.0000 O   0  0
   13.4302   -6.3989    0.0000 C   0  0
   14.9302   -6.4046    0.0000 S   0  0
   15.6749   -7.7067    0.0000 O   0  0
   14.1751   -7.7006    0.0000 O   0  0
   15.6851   -5.1074    0.0000 N   0  0
   17.1851   -5.1126    0.0000 C   0  0
   17.9396   -3.8162    0.0000 C   0  0
   17.1942   -2.5145    0.0000 N   0  0
   17.9465   -1.2158    0.0000 C   0  0
   17.2001    0.0832    0.0000 C   0  0
   17.8102    1.4536    0.0000 C   0  0
   16.6959    2.4565    0.0000 C   0  0
   16.6959    3.9565    0.0000 N   0  0
   15.3968    4.7065    0.0000 C   0  0
   14.0978    3.9565    0.0000 N   0  0
   14.0978    2.4565    0.0000 C   0  0
   12.7981    1.7061    0.0000 N   0  0
   11.4978    2.4540    0.0000 C   0  0
   10.2000    1.7019    0.0000 C   0  0
   10.2023    0.2020    0.0000 O   0  0
   11.5026   -0.5460    0.0000 C   0  0
   12.8004    0.2061    0.0000 C   0  0
   15.3969    1.7065    0.0000 C   0  0
   15.7083    0.2400    0.0000 S   0  0
   15.3968    6.2073    0.0000 C   0  0
   14.0966    6.9553    0.0000 C   0  0
   14.0942    8.4553    0.0000 C   0  0
   15.3921    9.2074    0.0000 C   0  0
   16.6923    8.4594    0.0000 C   0  0
   18.1173    8.9252    0.0000 N   0  0
   19.0009    7.7131    0.0000 N   0  0
   18.1212    6.4982    0.0000 C   0  0
   16.6947    6.9595    0.0000 C   0  0
   15.6942   -2.5094    0.0000 C   0  0
   14.9397   -3.8058    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 26 33  2  0
 33 22  1  0
 33 34  1  0
 34 20  1  0
 24 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 35  1  0
 43 39  2  0
 18 44  1  0
 44 45  1  0
 45 15  1  0
M  END
> <name>
CCI_2022

> <id>
31723

> <plate>
HYCPK24643

> <well>
N8

> <supplier_cmpd_name>
Pictilisib (dimethanesulfonate)

> <ctcr_id>
16177

> <supplier_cmpd_id>
HY-20180

> <smiles>
CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)c5cccc6[nH]ncc56)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GDC-0941 (dimethanesulfonate)","GDC-0941 (2 MeSO3H salt)",HY-20180,"Pictilisib (dimethanesulfonate)","Pictilisib (dimethanesulfonate)"}

> <pdid>
PD003253

> <targets>
{PI3K,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6195    3.9767    0.0000 C   0  0
   -1.9215    5.4460    0.0000 F   0  0
   -0.1960    3.5040    0.0000 F   0  0
   -0.4982    4.9730    0.0000 F   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.0532    0.4604    0.0000 F   0  0
   -7.3276    3.0437    0.0000 F   0  0
   -7.9360    1.6729    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
CCI_2022

> <id>
31724

> <plate>
HYCPK24644

> <well>
E8

> <supplier_cmpd_name>
CRAC intermediate 2

> <ctcr_id>
15661

> <supplier_cmpd_id>
HY-20588

> <smiles>
Nc1ccc(cc1)n2nc(cc2C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-20588,"CRAC intermediate 2","CRAC intermediate 2"}

> <pdid>
PD012252

> <targets>
{CRAC Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
31725

> <plate>
HYCPK24646

> <well>
F20

> <supplier_cmpd_name>
Palmitoylethanolamide

> <ctcr_id>
11810

> <supplier_cmpd_id>
HY-20685

> <smiles>
CCCCCCCCCCCCCCCC(=O)NCCO

> <pd_targets>
{FAAH,NFKB1,CHRM1,LEF,CYP1A2,GPR55,AMPC,GPR119,CNR1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor",Hydrolase,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Small molecule receptor (family A GPCR)","Metallo protease","Cytochrom
e P450 family 1","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Lipid-like ligand receptor (family A GPCR)","Acetylcholine receptor","Metallo protease M34 family","Cytoc
hrome P450 1A1","Lysophosphatidylinositol receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Endocannabinoid turnover","G protein-coupled receptors","Cytochrome P450","<i>N</i>-Acylethanolamine turnover","Acetylcholine receptors (muscarinic)","CYP1 family","Orphan and othe
r 7TM receptors","Class A Orphans","Cannabinoid receptors"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction",Disease,"Metabolism of proteins","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease","Biological oxi
dations","Peptide hormone metabolism","Fatty acid metabolism","Signaling by Interleukins","GPCR ligand binding","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","GPC
R downstream signalling","Incretin synthesis",secretion,"and inactivation","Arachidonic acid metabolism","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Uptake and function of
 anthrax toxins","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Interleukin-1 signaling","Amine ligand-
binding receptors",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CNR2,GPR119,GPR55}

> <broad_moa>
{"cannabinoid receptor agonist"}

> <synonyms>
{Palmitoylethanolamide,Palmidrol,544-31-0,544310,N-(2-Hydroxyethyl)hexadecanamide,N(2Hydroxyethyl)hexadecanamide,Impulsin,"Palmitoyl ethanolamide",N-palmitoylethanolamine,Npalmitoylethanolamine,"Palmi
tamide MEA",Hydroxyethylpalmitamide,N-(2-Hydroxyethyl)palmitamide,N(2Hydroxyethyl)palmitamide,Palmitoyl-EA,PalmitoylEA,"Palmitic acid monoethanolam",T6926}

> <pdid>
PD000181

> <targets>
{PPAR¦Á,Endogenous Metabolite,Influenza Virus}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4671}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
   -3.6915   -7.4420    0.0000 C   0  0
   -2.6931   -6.3225    0.0000 O   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
31726

> <plate>
HYCPK24639

> <well>
I9

> <supplier_cmpd_name>
SU5214

> <ctcr_id>
16072

> <supplier_cmpd_id>
HY-21292

> <smiles>
COc1ccccc1\C=C\2/C(=O)Nc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SU4949,HY-21292,SU5214,SU5214}

> <pdid>
PD065040

> <targets>
{VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    1.1812   -9.7838    0.0000 Cl  0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
31727

> <plate>
HYCPK24638

> <well>
M13

> <supplier_cmpd_name>
SU5201

> <ctcr_id>
14894

> <supplier_cmpd_id>
HY-21293

> <smiles>
Clc1ccc(\C=C\2/C(=O)Nc3ccccc23)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-21293,SU5201,SU5201}

> <pdid>
PD065038

> <targets>
{Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  2  1  0
 12  6  2  0
M  END
> <name>
CCI_2022

> <id>
31728

> <plate>
HYCPK24634

> <well>
N3

> <supplier_cmpd_name>
8-Hydroxycoumarin

> <ctcr_id>
14224

> <supplier_cmpd_id>
HY-21509

> <smiles>
Oc1cccc2C=CC(=O)Oc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-21509,8-Hydroxycoumarin,8-Hydroxycoumarin}

> <pdid>
PD157915

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
CCI_2022

> <id>
31729

> <plate>
HYCPK24633

> <well>
L9

> <supplier_cmpd_name>
Methoxsalen

> <ctcr_id>
1812

> <supplier_cmpd_id>
HY-30151

> <smiles>
COc1c2occc2cc3C=CC(=O)Oc13

> <pd_targets>
{CYP3A4,CYP2A13,MAOA,CYP2A6,ACHE,TSHR,CYP2C19,MAPK1,CYP2D6,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor",Kinase,Protease,"Cytochrome P450 family 3","Cytochrome P450 family 2","Peptide receptor (fa
mily A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3A","Cytochrome P450 family 2A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2A6","Cytochrome P450 2C19","CMGC protein kinase MAPK family","C
ytochrome P450 2D6","Metallo protease M34 family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catecholamine turnover","Acetylcholine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP3 family","CYP2 family: drug metabolising subset","Glyco
protein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Metabolism of lipids","Biological oxidations","Infectious disease","Innate Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Fu
nctionalization of compounds","Phospholipid metabolism","Leishmania infection","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Biosynthesis of DHA-derived SPMs","Cytochrome P45
0 - arranged by substrate type","Amine Oxidase reactions","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of ant
hrax toxins","Biosynthesis of maresins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasi
te infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A1,CYP1A2,CYP2A13,CYP2A6,CYP3A4}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{8MO,methoxsalen,8-Methoxypsoralen,8Methoxypsoralen,298-81-7,298817,XANTHOTOXIN,Ammoidin,Meladinine,Xanthotoxine,8-MOP,8MOP,Meloxine,Oxsoralen,"9-Methoxy-7H-furo(3,2-g)chromen-7-one","9Methoxy7Hfuro(3
,2g)chromen7one",Meladinin,Oxypsoralen,Puvalen,Meladoxen,Ammodin,Uvadex,Methoxa-Dome,MethoxaDome,8-Methoxypsoralene,8Methoxypsoralene,Ox,T1548,45923,NSC45923,SAM002548974,1500400,"NSC 45923
NSC 45923",Methoxsalen,CPD000071170,METHOXSALEN}

> <pdid>
PD001860

> <targets>
{Cytochrome P450}

> <classes>
{DNA photoadsorption,pigmentation agent,antipsoriatic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4114}

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  1  0
  9 13  1  0
 13 14  2  3
 14  6  1  0
 14  1  1  0
  7 15  1  0
M  END
> <name>
CCI_2022

> <id>
31730

> <plate>
HYCPK24643

> <well>
C19

> <supplier_cmpd_name>
Xanthotoxol

> <ctcr_id>
12028

> <supplier_cmpd_id>
HY-30152

> <smiles>
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthotoxol,8-Hydroxypsoralen,8Hydroxypsoralen,2009-24-7,2009247,8-Hydroxypsoralene,8Hydroxypsoralene,"Psoralen, 8-hydroxy-","Psoralen, 8hydroxy","7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-","7HFu
ro(3,2g)(1)benzopyran7one, 9hydroxy",8-Hydroxyfuranocoumarin,8Hydroxyfuranocoumarin,"Xanthotoxol (6CI)",XANTHOTOL,"9-Hydroxy-7H-furo(3,2-g)chromen-7-one","9Hydroxy7Hfuro(3,2g)chromen7one",9-Hydroxy-7H
-furo(,9Hydroxy7Hfuro(,T4S1659}

> <pdid>
PD078631

> <targets>
{5-HT Receptor,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{GPCR/G Protein,Neuroscience,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{65090}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.3449   -4.1423    0.0000 H   0  3
    8.8449   -4.1423    0.0000 Cl  0  5
    1.1812   -9.7838    0.0000 Cl  0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.9200   -5.6276    0.0000 C   0  0
    6.3449   -5.1590    0.0000 C   0  0
    6.3397   -3.6591    0.0000 C   0  0
    4.9115   -3.2005    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 18  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
31731

> <plate>
HYCPK24640

> <well>
F13

> <supplier_cmpd_name>
Clemizole (hydrochloride)

> <ctcr_id>
3218

> <supplier_cmpd_id>
HY-30234A

> <smiles>
[H+].[Cl-].Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1

> <pd_targets>
{RORC,TRPC6,CYP2C19,PKM,CYP2C9,TRPC3,TRPC4,HMOX2,HIF1A,CYP2D6,CYP3A4,CYP1A2,TSHR,CHRM1,TRPC5,LMNA,HRH4,TRPC7}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family 
A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide re
ceptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cy
tochrome P450 family 1A","Glycohormone receptor","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytoch
rome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Nuclear hormone receptors","Voltage-gated ion channels","Cytochrome P450","2.7.1.40 Pyruvate kinases","Haem oxygenase","G protein-coupled receptors","1F. Retinoic ac
id-related orphans","Transient Receptor Potential channels","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)",
"Histamine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,"Immune System","Cellular responses to external stimuli",Disease,"Signal Transduction","Cell Cycle","RNA Polymerase II Transcripti
on","Nervous system development","Biological oxidations","Metabolism of carbohydrates","Innate Immune System","Cellular responses to stress","Metabolism of lipids","Infectious disease","Signaling by G
PCR",Mitotic,"Generic Transcription Pathway","Axon guidance","Phase I - Functionalization of compounds","Glucose metabolism","Neutrophil degranulation","Cellular response to hypoxia","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania infection","GPCR ligand binding","M Phase","Transcriptional regulation by RUNX3","Netrin-1 signaling","Cytochrome P450 - arranged by substrate ty
pe",Glycolysis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like recept
ors)","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Role of second messengers in netrin-1 signaling",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory 
response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Histamine receptors","Initiation of Nuclear E
nvelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{"Clemizole hydrochloride",1163-36-6,1163366,"Clemizole HCl","Clemizole (hydrochloride)",UNII-85W6I13D8M,UNII85W6I13D8M,"1163-36-6 (HCl)","1163366 (HCl)","Clemizole hydrochloride (JAN)",MLS000120342,8
5W6I13D8M,Allercur,SMR000058430,DSSTox_CID_25136,DSSToxCID25136,DSSTox-CID-25136,"DSSTox CID 25136",DSSTox_RID_80695,DSSToxRID80695,DSSTox-RID-80695,"DSSTox RID 80695",DSS,T1822,T1822L,1505990,Prestw-
227,Clemizole,"CLEMIZOLE HYDROCHLORIDE"}

> <pdid>
PD013315

> <targets>
{HCV,HCV Protease,Histamine Receptor}

> <classes>
{H1-antihistamine,Anti-infection,GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5309446,657327,14412}

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
M  END
> <name>
CCI_2022

> <id>
31732

> <plate>
HYCPK24634

> <well>
N5

> <supplier_cmpd_name>
Mequinol

> <ctcr_id>
2646

> <supplier_cmpd_id>
HY-30270

> <smiles>
COc1ccc(O)cc1

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Melanin biosynthesis"}

> <broad_targets>
{TYR}

> <broad_moa>
{}

> <synonyms>
{4-Methoxyphenol,4Methoxyphenol,Mequinol,150-76-5,150765,4-Hydroxyanisole,4Hydroxyanisole,p-Hydroxyanisole,pHydroxyanisole,p-Methoxyphenol,pMethoxyphenol,"Phenol, 4-methoxy-","Phenol, 4methoxy","HYDRO
QUINONE MONOMETHYL ETHER",Leucobasal,MEHQ,"Leucodine B",Mechinolum,P-Guaiacol,PGuaiacol,"Hydroquinone methyl ether",Novo-Dermoquinona,NovoDermoquinona,para-meth,parameth,T0501,NSC4960,"NSC 4960",MME}

> <pdid>
PD002118

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9015}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
 14 15  2  0
 15  2  1  0
M  END
> <name>
CCI_2022

> <id>
31733

> <plate>
HYCPK24634

> <well>
N7

> <supplier_cmpd_name>
Monobenzone

> <ctcr_id>
4368

> <supplier_cmpd_id>
HY-30272

> <smiles>
Oc1ccc(OCc2ccccc2)cc1

> <pd_targets>
{FTL,LMNA,CYP2C19,HIF1A,ALOX15,CYP1A2,PTGS2,SLC6A2,PTGS1,TYR}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Transcription factor",Transporter,"Cytochrome P450",Oxidoreductase,"Electrochemical transporter","Cytochrome P450 family 2","Cytochrome P450 fam
ily 1","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset",Lipoxygenases,"CYP1 family",Cycloox
ygenase,"SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Cell Cycle",Metabolism,"Cellular responses to external stimuli",Disease,"Membrane Trafficking",Mitotic,"Biological oxidations","Cellular responses to stress","Metabolism
 of lipids","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","M Phase","Phase I - Functionalization of compounds","Cellular r
esponse to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","SLC transporter disorders","Fatty acid metabolism","Melanin biosynthesis","Golgi Associated Vesicle Biogenesis","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Defective SLC6A2
 causes orthostatic intolerance (OI)","Arachidonic acid metabolism","Mitotic Anaphase",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envel
ope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE
) Reformation"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{RESTW91,Monobenzone,4-Benzyloxyphenol,4Benzyloxyphenol,103-16-2,103162,4-(Benzyloxy)phenol,4(Benzyloxy)phenol,"Hydroquinone monobenzyl ether",Benoquin,Benzoquin,"Monobenzyl hydroquinone",Leucodinine,
Monobenzon,Superlite,"Agerite alba","Hydroquinone benzyl ether",P-(BENZYLOXY)PHENOL,P(BENZYLOXY)PHENOL,Dermochinona,T0759,1503031,Prestw-912,MONOBENZONE}

> <pdid>
PD001105

> <targets>
{Others}

> <classes>
{depigmentor,Others}

> <pubchem_cids>
{7638}

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    4.9852    2.6764    0.0000 C   0  0
    3.8856    1.6562    0.0000 N   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
31734

> <plate>
HYCPK24637

> <well>
I5

> <supplier_cmpd_name>
Setiptiline

> <ctcr_id>
14713

> <supplier_cmpd_id>
HY-32329

> <smiles>
CN1CCC2=C(C1)c3ccccc3Cc4ccccc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Org-8282,HY-32329,Setiptiline,Setiptiline}

> <pdid>
PD009262

> <targets>
{5-HT Receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
  -12.4605  -13.7352    0.0000 F   0  0
  -10.9700  -13.5665    0.0000 C   0  0
  -10.0786  -14.7730    0.0000 C   0  0
   -8.5882  -14.6042    0.0000 C   0  0
   -7.9891  -13.2291    0.0000 C   0  0
   -8.8767  -12.0210    0.0000 C   0  0
   -8.3484  -10.6163    0.0000 C   0  0  2  0  0  0
   -6.8543  -10.4828    0.0000 C   0  0
   -6.0272   -9.2315    0.0000 C   0  0
   -6.4777   -7.7931    0.0000 C   0  0  1  0  0  0
   -5.3902   -6.7589    0.0000 N   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -3.5983   -8.6408    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.8937   -7.2766    0.0000 C   0  0
   -8.0346   -5.7832    0.0000 O   0  0
   -9.1819   -8.0451    0.0000 N   0  0
  -10.4372   -7.2189    0.0000 C   0  0
  -11.7790   -7.8913    0.0000 C   0  0
  -13.0320   -7.0667    0.0000 F   0  0
  -11.8672   -9.3887    0.0000 F   0  0
  -13.1198   -8.5639    0.0000 F   0  0
   -9.3843   -9.5314    0.0000 C   0  0
  -10.3709  -12.1914    0.0000 C   0  0
  -11.2627  -10.9853    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
 10 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 32 38  1  0
 38  7  1  0
  6 39  2  0
 39  2  1  0
 39 40  1  0
M  END
> <name>
CCI_2022

> <id>
31735

> <plate>
HYCPK24637

> <well>
N14

> <supplier_cmpd_name>
Telcagepant

> <ctcr_id>
14755

> <supplier_cmpd_id>
HY-32709

> <smiles>
Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)N4C(=O)Nc5ncccc45)C(=O)N(CC(F)(F)F)C2)c1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MK-0974,HY-32709,Telcagepant,Telcagepant}

> <pdid>
PD012245

> <targets>
{CGRP Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 32  0  0  0  0            999 V2000
    4.8693    0.4478    0.0000 C   0  0
    4.3654    1.8606    0.0000 C   0  0
    5.3374    3.0031    0.0000 C   0  0
    2.9000    2.1200    0.0000 C   0  0
    1.5400    2.9300    0.0000 C   0  0
    3.1600    4.0800    0.0000 O   0  0
    0.2000    2.1200    0.0000 C   0  0
    0.2000    0.5600    0.0000 C   0  0
   -1.4400    2.1200    0.0000 O   0  0
   -1.1200   -0.1900    0.0000 C   0  0
   -2.5000    0.5600    0.0000 C   0  0
   -3.8700   -0.1900    0.0000 C   0  0
   -3.8700   -1.8000    0.0000 C   0  0
   -2.5000   -2.5800    0.0000 C   0  0
   -1.1200   -1.8000    0.0000 C   0  0
    0.2000   -2.5800    0.0000 C   0  0
    1.5400   -1.8000    0.0000 C   0  0
    1.5400   -0.1900    0.0000 C   0  0
    2.9000    0.5600    0.0000 C   0  0
    4.1916   -0.2027    0.0000 O   0  0
    3.3900   -1.2200    0.0000 O   0  0
   -2.7300   -3.8100    0.0000 C   0  0
   -4.1700   -3.9100    0.0000 O   0  0
   -4.8300   -2.6400    0.0000 C   0  0
   -6.3040   -2.3621    0.0000 O   0  0
   -1.1342    1.3099    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  8  1  0
 18 19  1  0
 19  4  1  0
 19 20  2  0
 18 21  1  0
 21 17  1  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 10 26  1  0
M  END
> <name>
CCI_2022

> <id>
31736

> <plate>
HYCPK24646

> <well>
E13

> <supplier_cmpd_name>
Triptonide

> <ctcr_id>
12856

> <supplier_cmpd_id>
HY-32736

> <smiles>
CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{73465-88-0,73465880,AC1L8X7E,DTXSID70331010,G.A.B.-32,G.A.B.32,NSC347781,NSC-347781,LS-14779,LS14779,T5S1058,Triptonide}

> <pdid>
PD012244

> <targets>
{Others,Apoptosis,Autophagy,Wnt,²-catenin}

> <classes>
{Others,Apoptosis,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{434304}

$$$$
CCI_2022
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
M  END
> <name>
CCI_2022

> <id>
31737

> <plate>
HYCPK24634

> <well>
N9

> <supplier_cmpd_name>
Dihydrofuran-3(2H)-one

> <ctcr_id>
14227

> <supplier_cmpd_id>
HY-33900

> <smiles>
O=C1CCOC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-Oxotetrahydrofuran,HY-33900,Dihydrofuran-3(2H)-one,Dihydrofuran-3(2H)-one}

> <pdid>
PD157938

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9 10  0  0  0  0            999 V2000
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  1  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <name>
CCI_2022

> <id>
31738

> <plate>
HYCPK24633

> <well>
L11

> <supplier_cmpd_name>
Purine

> <ctcr_id>
13060

> <supplier_cmpd_id>
HY-34431

> <smiles>
N1C=NC2=C1C=NC=N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Purine,120-73-0,120730,7H-Purine,7HPurine,9H-Purine,9HPurine,1H-Purine,1HPurine,Isopurine,beta-Purine,betaPurine,"7H-Imidazo(4,5-d)pyrimidine","7HImidazo(4,5d)pyrimidine","Imidazo(4,5-d)pyrimidine","
Imidazo(4,5d)pyrimidine","9H-Purine (VAN)","9HPurine (VAN)","3,5,7-TRIAZAINDOLE","3,5,7TRIAZAINDOLE",3H-purine,3Hpurine,"NSC 753",purin,"6H-Imidazo(4,5-d)pyrimidine","6HImidazo(4,5d)pyrimidine","1H-Pu
rine (9CI)","1HPurine (9CI)",purine-rin,purinerin,T4746}

> <pdid>
PD099057

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1044}

$$$$
CCI_2022
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 N   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
M  END
> <name>
CCI_2022

> <id>
31739

> <plate>
HYCPK24638

> <well>
L15

> <supplier_cmpd_name>
N-Nitroso-N-methylurea

> <ctcr_id>
14884

> <supplier_cmpd_id>
HY-34758

> <smiles>
CN(N=O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NMU,MNU,NMH,HY-34758,N-Nitroso-N-methylurea,N-Nitroso-N-methylurea}

> <pdid>
PD157942

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    2.5923    1.5001    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    7.8010   -2.9858    0.0000 C   0  0
    9.1018   -3.7344    0.0000 C   0  0
   10.4019   -4.4826    0.0000 N   0  0
   14.2026   -0.7458    0.0000 O   0  0
   14.2026   -2.2458    0.0000 C   0  0
   12.9033   -2.9954    0.0000 O   0  0
   15.5026   -2.9958    0.0000 C   0  0
   16.8026   -2.2458    0.0000 C   0  0
   18.1011   -2.9966    0.0000 O   0  0
   16.8040   -0.7450    0.0000 C   0  0
   18.1040    0.0050    0.0000 C   0  0
   19.4026   -0.7458    0.0000 O   0  0
   18.1054    1.5050    0.0000 O   0  0
   16.8038   -3.7758    0.0000 C   0  0
   15.5051   -4.5264    0.0000 O   0  0
   18.1029   -4.5256    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 14  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 28 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <name>
CCI_2022

> <id>
31740

> <plate>
HYCPK24645

> <well>
M10

> <supplier_cmpd_name>
Tofacitinib (citrate)

> <ctcr_id>
7436

> <supplier_cmpd_id>
HY-40354A

> <smiles>
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tofacitinib citrate",540737-29-9,540737299,"Tasocitinib citrate",Xeljanz,"Tofacitinib (citrate)","Tofacitinib (CP-690550) Citrate","Tofacitinib (CP690550) Citrate","CP-690550 citrate","CP690550 citr
ate",UNII-O1FF4DIV0D,UNIIO1FF4DIV0D,"540737-29-9 (citrate)","540737299 (citrate)","CP 690550 citrate",O1FF4DIV0D,"CP-690,550-10","CP690,55010",CHEBI:71197,CP-69055,CP69055,T2398,S5001,"Tofacitinib Cit
rate"}

> <pdid>

> <targets>
{JAK,Apoptosis,Bacterial,Fungal,Influenza Virus}

> <classes>
{Anti-infection,Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{10174505}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8995   -0.7554    0.0000 C   0  0
   -5.1983   -1.5058    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
 26  4  1  0
 26  7  1  0
M  END
> <name>
CCI_2022

> <id>
31741

> <plate>
HYCPK24640

> <well>
F12

> <supplier_cmpd_name>
Ca2+ channel agonist 1

> <ctcr_id>
15154

> <supplier_cmpd_id>
HY-41076

> <smiles>
CCCn1cnc2c(NCc3ccccc3)nc(NC(CC)CO)nc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-41076,"Ca2+ channel agonist 1","Ca2+ channel agonist 1"}

> <pdid>
PD100881

> <targets>
{Calcium Channel,CDK}

> <classes>
{Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.0255   -3.6140    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
M  END
> <name>
CCI_2022

> <id>
31742

> <plate>
HYCPK24633

> <well>
I8

> <supplier_cmpd_name>
5-Amino-3H-imidazole-4-Carboxamide

> <ctcr_id>
13978

> <supplier_cmpd_id>
HY-41461

> <smiles>
NC(=O)c1nc[nH]c1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Aminoimidazole-4-carboxamide,AICA,HY-41461,5-Amino-3H-imidazole-4-Carboxamide,5-Amino-3H-imidazole-4-Carboxamide}

> <pdid>
PD073653

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.8949   -4.8318    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0  2  0  0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 12  1  1
M  END
> <name>
CCI_2022

> <id>
31743

> <plate>
HYCPK24633

> <well>
I10

> <supplier_cmpd_name>
D-Glucuronic acid lactone

> <ctcr_id>
10927

> <supplier_cmpd_id>
HY-41982

> <smiles>
O=C[C@H](O)[C@@H]1[C@H](O)[C@H](O)C(=O)O1

> <pd_targets>
{CTDSP1,DNMT1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Phosphatase,Writer,"Protein Phosphatase","DNA methyltransferase","Serine/threonine protein phosphatase"}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA methylation proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D-Glucurono-3,6-lactone","DGlucurono3,6lactone",glucuronolactone,32449-92-6,32449926,GLUCUROLACTONE,"D-Glucurono-6,3-lactone","DGlucurono6,3lactone",Glucurone,"D-Glucuronic acid lactone","DGlucuroni
c acid lactone","Glucurono-6,3-lactone","Glucurono6,3lactone","d(+)-glucurono-3,6-lactone","d(+)glucurono3,6lactone",Glucuronosan,Dicurone,"D-Glucofuranuronic acid","DGlucofuranuronic acid",gamma-lact
on,gammalacton,T0434}

> <pdid>
PD013688

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{92283}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 N   0  0
   -6.5025   -0.7576    0.0000 N   0  3
   -7.8026   -1.5057    0.0000 O   0  0
   -5.2048   -1.5099    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  9  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
M  CHG  2  17   1  19  -1
M  END
> <name>
CCI_2022

> <id>
31744

> <plate>
HYCPK24636

> <well>
D13

> <supplier_cmpd_name>
S.pombe lumazine synthase-IN-1

> <ctcr_id>
14491

> <supplier_cmpd_id>
HY-44688

> <smiles>
COc1ccc(\C=C\C2=C(C(=O)NC(=O)N2)[N+](=O)[O-])cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-44688,"S.pombe lumazine synthase-IN-1","S.pombe lumazine synthase-IN-1"}

> <pdid>
PD157951

> <targets>
{Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.9053   -5.4418    0.0000 C   0  0
    1.6096   -3.9713    0.0000 C   0  0
    0.1881   -3.4924    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5230    4.9024    0.0000 Cl  0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    1.7662    1.3123    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31745

> <plate>
HYCPK24638

> <well>
M17

> <supplier_cmpd_name>
CCR2-RA-[R]

> <ctcr_id>
14895

> <supplier_cmpd_id>
HY-50081

> <smiles>
CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3ccc(Cl)cc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50081,CCR2-RA-[R],CCR2-RA-[R]}

> <pdid>
PD053927

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   14.1393   -4.7560    0.0000 Cl  0  0
   11.6385   -6.3384    0.0000 C   0  0
   10.1470   -6.4975    0.0000 N   0  0
    9.3990   -7.7977    0.0000 C   0  0
    7.9313   -7.4881    0.0000 C   0  0
    6.8117   -8.4874    0.0000 C   0  0
    5.3596   -8.1326    0.0000 C   0  0
    4.3234   -9.2171    0.0000 C   0  0
    4.7445  -10.6568    0.0000 N   0  0
    6.2018  -11.0120    0.0000 C   0  0
    7.2381   -9.9275    0.0000 C   0  0
    7.7911   -6.0075    0.0000 C   0  0
    9.1416   -5.3843    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12 13  2  0
 13  3  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 17 30  1  0
 30 31  2  0
 31 14  1  0
M  END
> <name>
CCI_2022

> <id>
31746

> <plate>
HYCPK24633

> <well>
I12

> <supplier_cmpd_name>
Mardepodect (hydrochloride)

> <ctcr_id>
15959

> <supplier_cmpd_id>
HY-50098A

> <smiles>
Cl.Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PF-2545920 (hydrochloride)",HY-50098A,"Mardepodect (hydrochloride)","Mardepodect (hydrochloride)"}

> <pdid>
PD004447

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  1  0            999 V2000
   16.5999   -2.6620    0.0000 Cl  0  0
   14.0999   -2.6620    0.0000 Cl  0  0
   11.5999   -2.6620    0.0000 Cl  0  0
    9.0991   -0.7376    0.0000 N   0  0
    7.8010   -1.4891    0.0000 C   0  0
    6.4999   -0.7410    0.0000 C   0  0
    5.2010   -1.4929    0.0000 C   0  0
    3.8999   -0.7448    0.0000 C   0  0
    2.6010   -1.4966    0.0000 N   0  0
    2.6062   -2.9975    0.0000 C   0  0
    3.9080   -3.7442    0.0000 C   0  0
    4.0531   -5.2244    0.0000 N   0  0
    5.5211   -5.5287    0.0000 C   0  0
    6.2774   -6.8241    0.0000 C   0  0
    7.7774   -6.8167    0.0000 C   0  0
    8.5211   -5.5141    0.0000 C   0  0
    7.7648   -4.2187    0.0000 C   0  0
    6.2648   -4.2260    0.0000 C   0  0
    5.2564   -3.1166    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  1  0
 20  9  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31747

> <plate>
HYCPK24638

> <well>
N18

> <supplier_cmpd_name>
Mavorixafor (trihydrochloride)

> <ctcr_id>
14909

> <supplier_cmpd_id>
HY-50101A

> <smiles>
Cl.Cl.Cl.NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]3CCCc4cccnc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMD-070 (trihydrochloride)",HY-50101A,"Mavorixafor (trihydrochloride)","Mavorixafor (trihydrochloride)"}

> <pdid>
PD023576

> <targets>
{CXCR,HIV}

> <classes>
{Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    6.9717   -1.1963    0.0000 C   0  0
    5.5480   -1.6688    0.0000 C   0  0
    4.4274   -0.6717    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.2484   -4.2507    0.0000 O   0  0
    5.4984   -5.5497    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7897    3.0040    0.0000 C   0  0
   -9.0901    3.7518    0.0000 O   0  0
   -7.7876    1.5040    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.9100   -6.2354    0.0000 C   0  0
    1.4585   -5.8783    0.0000 C   0  0
    1.0401   -4.4378    0.0000 Cl  0  0
    0.4205   -6.9612    0.0000 C   0  0
    0.8394   -8.4015    0.0000 C   0  0
    2.2962   -8.7590    0.0000 C   0  0
    3.3341   -7.6761    0.0000 C   0  0
    4.7915   -8.0311    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 11  1  0
  7 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 29  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
31748

> <plate>
HYCPK24641

> <well>
B22

> <supplier_cmpd_name>
GW 4064

> <ctcr_id>
80

> <supplier_cmpd_id>
HY-50108

> <smiles>
CC(C)c1onc(c1COc2ccc(C=Cc3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl

> <pd_targets>
{NR1H4,THRB,FTL,KMT2A,MEN1,RECQL,RORC,BLM}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein","Epigenetic regulator",Enzyme,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamily 1 group H"
,"Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 1 group A mem
ber 2","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors","1A. Thyroid hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Vesicle-mediated transport","Gene expression (Transcription)","DNA Repair","Metabolism of lipids","Post-translational protein modification","Membrane Trafficking"
,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Metabolism of steroids",SUMOylation,"trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Homology Directed Repair
","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HR
R) or Single Strand Annealing (SSA)","Synthesis of bile acids and bile salts","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Reco
mbination (HRR)","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NR1H4}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{CHEMBL3188521,DTXSID20182175,HMS3269G21,HMS3651P11,HMS3749M19,VA12026,NCGC00167739-03,NCGC0016773903,AK688546,SY240026,DB-018043,DB018043,FT-0669086,FT0669086,FT-0772923,FT0772923,Q27164846,T2233,S27
82,"GW 4064",GW4064}

> <pdid>
PD010576

> <targets>
{FXR}

> <classes>
{Others}

> <pubchem_cids>
{44483281}

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    6.8970   -5.5078    0.0000 O   0  0
    6.5365   -4.0517    0.0000 C   0  0
    7.6181   -3.0113    0.0000 N   0  0
    9.0603   -3.4268    0.0000 C   0  0
   10.4292   -3.0435    0.0000 C   0  0
   10.0108   -4.4839    0.0000 C   0  0
    5.0944   -3.6362    0.0000 N   0  0
    4.0146   -4.6747    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0
    2.8570   -6.8080    0.0000 N   0  0
    1.8242   -5.7201    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 28  1  0
 28 13  1  0
M  END
> <name>
CCI_2022

> <id>
31749

> <plate>
HYCPK24645

> <well>
I22

> <supplier_cmpd_name>
AT9283

> <ctcr_id>
11442

> <supplier_cmpd_id>
HY-50514

> <smiles>
O=C(NC1CC1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BDBM27087,J-504568,J504568,GTPL7949,SCHEMBL15005492,SCHEMBL15005494,AT9283,896466-04-9,896466049,AT-9283,"AT 9283",UNII-XAV9KYN9WL,UNIIXAV9KYN9WL,"AT-9283 free base","AT9283 free base",XAV9KYN9WL,CHE
MBL495727,"896466-04-9 (free base)","896466049 (free base)","AT 9283, (2S)-2-hydroxy-propanoic acid salt","AT 9283, (2S)2hydroxypropanoic acid salt",C19H23N7O2,896466-7,8964667,T3068}

> <pdid>

> <targets>
{"Aurora | FLT-3 | JAK | Src-bcr-Abl","Aurora A","Aurora B","Abl1 (T315I)",JAK2,JAK3}

> <classes>
{Angiogenesis,"Cell Cycle/Checkpoint",Chromatin/Epigenetic,"Cytoskeletal Signaling","JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{135398495}

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.3324    2.9814    0.0000 C   0  0
   -6.7991    3.2956    0.0000 C   0  0
   -7.5511    1.9978    0.0000 N   0  0
   -6.5492    0.8815    0.0000 N   0  0
   -6.8537   -0.5855    0.0000 C   0  0  1  0  0  0
   -8.2782   -1.0554    0.0000 C   0  0
   -5.7342   -1.5851    0.0000 C   0  0
   -6.0370   -3.0542    0.0000 C   0  0
   -4.9161   -4.0510    0.0000 C   0  0
   -3.4924   -3.5787    0.0000 C   0  0
   -3.1896   -2.1096    0.0000 C   0  0
   -4.3105   -1.1128    0.0000 C   0  0
   -2.3689   -4.5738    0.0000 C   0  0
   -2.6691   -6.0434    0.0000 O   0  0
   -0.9451   -4.0992    0.0000 N   0  0
    0.1785   -5.0943    0.0000 C   0  0
    1.6023   -4.6197    0.0000 C   0  0
    2.7258   -5.6147    0.0000 C   0  0
    4.1489   -5.1404    0.0000 O   0  0
    2.4256   -7.0844    0.0000 O   0  0
   -7.4073    4.6676    0.0000 C   0  0
   -6.6193    5.9381    0.0000 C   0  0
   -7.3287    7.2597    0.0000 C   0  0
   -6.5389    8.5349    0.0000 Cl  0  0
   -8.8280    7.3062    0.0000 C   0  0
   -9.6179    6.0310    0.0000 C   0  0
  -11.1172    6.0775    0.0000 Cl  0  0
   -8.9085    4.7093    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 15 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 34  1  0
M  END
> <name>
CCI_2022

> <id>
31750

> <plate>
HYCPK24639

> <well>
L15

> <supplier_cmpd_name>
MK 0893

> <ctcr_id>
15057

> <supplier_cmpd_id>
HY-50663

> <smiles>
COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc(cc4)C(=O)NCCC(=O)O)c5cc(Cl)cc(Cl)c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50663,"MK 0893","MK 0893"}

> <pdid>
PD051655

> <targets>
{Glucagon Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -6.1053   -2.4224    0.0000 C   0  0
   -7.5976   -2.5823    0.0000 C   0  0
   -8.2061   -3.9543    0.0000 C   0  0
   -9.6984   -4.1142    0.0000 C   0  0
  -10.3086   -5.4845    0.0000 C   0  0
  -11.8004   -5.6413    0.0000 C   0  0
  -12.6821   -4.4277    0.0000 C   0  0
  -14.1750   -4.5816    0.0000 O   0  0
  -15.0555   -3.3661    0.0000 C   0  0
  -14.4430   -1.9969    0.0000 C   0  0
  -13.5634   -3.2117    0.0000 C   0  0
  -16.5484   -3.5199    0.0000 C   0  0
  -17.4283   -2.3051    0.0000 O   0  0
  -17.1609   -4.8892    0.0000 O   0  0
  -12.0720   -3.0574    0.0000 C   0  0
  -10.5802   -2.9006    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  7  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 19 27  1  0
 27 28  2  0
 28 16  1  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
31751

> <plate>
HYCPK24638

> <well>
K22

> <supplier_cmpd_name>
LY518674

> <ctcr_id>
14879

> <supplier_cmpd_id>
HY-50665

> <smiles>
Cc1ccc(CN2NC(=NC2=O)CCCc3ccc(OC(C)(C)C(=O)O)cc3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY-674,HY-50665,LY518674,LY518674}

> <pdid>
PD050778

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    8.4138    6.4666    0.0000 C   0  0
    7.8028    5.0967    0.0000 C   0  0
    8.6835    3.8814    0.0000 O   0  0
    8.0732    2.5130    0.0000 C   0  0  1  0  0  0
    6.6052    2.2051    0.0000 C   0  0
    6.4633    0.7246    0.0000 N   0  0
    7.8131    0.1000    0.0000 C   0  0
    8.8197    1.2120    0.0000 C   0  0  2  0  0  0
   10.3090    1.0483    0.0000 N   0  0
   10.9138   -0.3253    0.0000 C   0  0
   10.0267   -1.5349    0.0000 O   0  0
   12.4056   -0.4893    0.0000 C   0  0
   13.0104   -1.8629    0.0000 N   0  0
   14.5023   -2.0269    0.0000 C   0  0
   15.3893   -0.8173    0.0000 O   0  0
   15.1070   -3.4004    0.0000 C   0  0
   16.5978   -3.5665    0.0000 C   0  0
   17.1995   -4.9406    0.0000 C   0  0
   16.3103   -6.1486    0.0000 C   0  0
   14.8196   -5.9827    0.0000 C   0  0
   14.2179   -4.6086    0.0000 C   0  0
   13.9299   -7.1914    0.0000 C   0  0
   14.5307   -8.5658    0.0000 F   0  0
   12.4392   -7.0249    0.0000 F   0  0
   13.0402   -8.3990    0.0000 F   0  0
    5.1628   -0.0243    0.0000 C   0  0  2  0  0  0
    5.1612   -1.5243    0.0000 C   0  0
    3.8613   -2.2729    0.0000 C   0  0
    2.5991   -1.5008    0.0000 C   0  0  1  0  0  0
    2.5959   -3.0008    0.0000 O   0  0
    2.5647   -0.0215    0.0000 C   0  0
    3.8646    0.7271    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 26  6  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 26  1  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  1  0
 40 41  2  0
 41 33  1  0
M  END
> <name>
CCI_2022

> <id>
31752

> <plate>
HYCPK24638

> <well>
M11

> <supplier_cmpd_name>
INCB3344

> <ctcr_id>
14892

> <supplier_cmpd_id>
HY-50674

> <smiles>
CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@@H]3CC[C@@](O)(CC3)c4ccc5OCOc5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50674,INCB3344,INCB3344}

> <pdid>
PD012236

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 N   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8967   -0.7548    0.0000 C   0  0
   -5.1934   -1.5089    0.0000 C   0  0
   -5.1888   -3.0089    0.0000 C   0  0
   -3.8875   -3.7549    0.0000 C   0  0
   -2.5907   -3.0009    0.0000 C   0  0
   -2.5953   -1.5009    0.0000 C   0  0
   -3.8798   -5.2557    0.0000 C   0  0
   -5.1752   -6.0119    0.0000 O   0  0
   -2.5767   -6.0002    0.0000 N   0  0
   -2.5690   -7.5011    0.0000 C   0  0
   -1.2658   -8.2456    0.0000 C   0  0
   -1.2581   -9.7464    0.0000 C   0  0
    0.0443  -10.4906    0.0000 O   0  0
   -2.5536  -10.5027    0.0000 O   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9014    3.7477    0.0000 O   0  0
   -1.3028    3.7520    0.0000 N   0  0
   -1.3044    5.2528    0.0000 C   0  0
   -0.0077    6.0069    0.0000 C   0  0
   -0.0123    7.5069    0.0000 C   0  0
   -1.3136    8.2529    0.0000 C   0  0
   -2.6103    7.4989    0.0000 C   0  0
   -2.6057    5.9989    0.0000 C   0  0
   -1.3213    9.7537    0.0000 O   0  0
   -2.6244   10.4983    0.0000 C   0  0
   -2.6321   11.9983    0.0000 F   0  0
   -3.9198    9.7421    0.0000 F   0  0
   -3.9272   11.2418    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
CCI_2022

> <id>
31753

> <plate>
HYCPK24639

> <well>
F21

> <supplier_cmpd_name>
GRA Ex-25

> <ctcr_id>
13510

> <supplier_cmpd_id>
HY-50675

> <smiles>
CC(C)(C)C1CCC(CC1)N(Cc1ccc(cc1)C(=O)NCCC(=O)O)C(=O)Nc1ccc(cc1)OC(F)(F)F

> <pd_targets>
{ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY7,ADCY8,ADCY9,GLP1R,GCGR,GIPR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Lyase,"Family B G protein-coupled receptor","Peptide receptor (family B GPCR)","Glucagon-like receptor","Glucagon-like peptide receptor","Glucagon receptor","Gastric inhibi
tory polypeptide receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glucagon receptor family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RAEX2,"GRA EX-25","GRA EX25",307983-31-9,307983319,GRA-Ex-25,GRAEx25,CHEMBL62444,CHEMBL198736,CHEMBL219244,SCHEMBL2662958,SCHEMBL4085195,SCHEMBL4085225,EX-A2919,EXA2919,BDBM50144009,BDBM50171817,BDBM
50202056,AKOS032947326,ZINC101068595,CS-6006,CS6006,AC-30946,AC30946,BS-16478,BS16478,HY-50675,HY50675,T3422}

> <pdid>
PD063554

> <targets>
{human glucagon receptor,rat glucagon receptor,Glucagon Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{16100296}

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    7.4124    2.9951    0.0000 C   0  0
    5.9880    2.5249    0.0000 C   0  0
    5.6819    1.0557    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
    4.8092   -4.6676    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    5.8106   -7.4921    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    6.3110   -8.9071    0.0000 O   0  0
    5.3365  -10.0485    0.0000 C   0  0
    5.8369  -11.4635    0.0000 C   0  0
    4.8624  -12.6049    0.0000 C   0  0
    5.3628  -14.0199    0.0000 N   0  0
    4.3884  -15.1613    0.0000 C   0  0
    4.8885  -16.5755    0.0000 C   0  0
    6.8379  -14.2966    0.0000 C   0  0
    7.3365  -15.7113    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
M  END
> <name>
CCI_2022

> <id>
31754

> <plate>
HYCPK24640

> <well>
N14

> <supplier_cmpd_name>
Azeliragon

> <ctcr_id>
13666

> <supplier_cmpd_id>
HY-50682

> <smiles>
CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)c1ccc(cc1)OCCCN(CC)CC

> <pd_targets>
{AGER}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Immunoglobulin like domain containing proteins"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphorylation and act
ivation of IKKs complex"}

> <broad_targets>
{AGER}

> <broad_moa>
{"RAGE receptor antagonist"}

> <synonyms>
{Azeliragon,603148-36-3,603148363,TTP488,UNII-LPU25F15UQ,UNIILPU25F15UQ,"Azeliragon free base",PF-04494700,PF04494700,LPU25F15UQ,TTP488;PF-04494700,TTP488;PF04494700,TTP448,"603148-36-3 (free base)","
603148363 (free base)","Azeliragon (INN)",TTP-488,"Azeliragon (USAN)","Azeliragon (USAN/INN)","Azeliragon (USAN:INN)",GTPL8,T2507}

> <pdid>
PD050029

> <targets>
{RAGE,Amyloid-²}

> <classes>
{Others,Neuronal Signaling}

> <pubchem_cids>
{11180124}

$$$$
CCI_2022
  SciTegic11012413012D

 28 33  0  0  1  0            999 V2000
    2.5840   -8.2829    0.0000 O   0  0
    2.8570   -6.8080    0.0000 C   0  0
    4.2107   -6.1619    0.0000 N   0  0
    4.0146   -4.6747    0.0000 C   0  0
    5.0960   -3.6352    0.0000 O   0  0
    2.5536   -4.4230    0.0000 C   0  0  2  0  0  0
    1.8242   -5.7201    0.0000 C   0  0  2  0  0  0
    0.3349   -5.9052    0.0000 C   0  0
   -0.5693   -4.7231    0.0000 C   0  0
   -1.9763   -5.2432    0.0000 N   0  0
   -1.9162   -6.7412    0.0000 C   0  0
   -2.9899   -7.7886    0.0000 C   0  0
   -2.6197   -9.2422    0.0000 C   0  0
   -1.1758   -9.6484    0.0000 C   0  0
   -0.1020   -8.6010    0.0000 C   0  0
   -0.4722   -7.1474    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5085   -1.7165    0.0000 C   0  0
   -2.3518   -3.2083    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
  6 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 17  1  0
 27 28  2  0
 28 19  1  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
31755

> <plate>
HYCPK24639

> <well>
E15

> <supplier_cmpd_name>
Tivantinib

> <ctcr_id>
7627

> <supplier_cmpd_id>
HY-50686

> <smiles>
O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{"Tivantinib (USAN:INN)","Tivantinib; ARQ197","ARQ 197, Tivantinib",Tivantinib,905854-02-6,905854026,"ARQ 197",ARQ-197,ARQ197,UNII-PJ4H73IL17,UNIIPJ4H73IL17,"Tivantinib (ARQ 197)",PJ4H73IL17,1000873-9
8-2,1000873982,905853-99-8,905853998,"ARQ 197 (Tivantinib)","Tivantinib (ARQ-19","Tivantinib (ARQ19",T6117,A-1109,S2753,"Tivantinib | ARQ-197"}

> <pdid>
PD003457

> <targets>
{c-Met,Apoptosis,c-Met/HGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11494412}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    2.2638   -1.8997    0.0000 C   0  0
    3.7416   -1.6386    0.0000 C   0  0
    4.7069   -2.7868    0.0000 O   0  0
    4.0830   -0.6987    0.0000 N   0  0
    1.7513   -3.3103    0.0000 C   0  0
    2.7163   -4.4588    0.0000 C   0  0
    2.2041   -5.8687    0.0000 C   0  0
    0.7271   -6.1301    0.0000 C   0  0
   -0.2378   -4.9816    0.0000 C   0  0
    0.2743   -3.5717    0.0000 C   0  0
    2.7768   -0.4894    0.0000 C   0  0
    4.2540   -0.2287    0.0000 C   0  0
    4.7668    1.1810    0.0000 C   0  0
    3.8024    2.3299    0.0000 C   0  0
    2.3253    2.0692    0.0000 C   0  0
    1.8124    0.6595    0.0000 C   0  0
    4.3152    3.7395    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
31756

> <plate>
HYCPK24644

> <well>
A13

> <supplier_cmpd_name>
Senicapoc

> <ctcr_id>
12246

> <supplier_cmpd_id>
HY-50694

> <smiles>
c1(ccc(cc1)F)C(C(=O)N)(c1ccccc1)c1ccc(cc1)F

> <pd_targets>
{KCNN4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Calcium-activated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Ca2+ activated K+ channels"}

> <broad_targets>
{KCNN4}

> <broad_moa>
{"intermediate conductance potassium channel blocker"}

> <synonyms>
{Senicapoc,289656-45-7,289656457,"2,2-bis(4-fluorophenyl)-2-phenylacetamide","2,2bis(4fluorophenyl)2phenylacetamide",ICA-17043,ICA17043,UNII-TS6G201A6Q,UNIITS6G201A6Q,TS6G201A6Q,"Benzeneacetamide, 4-f
luoro-alpha-(4-fluorophenyl)-alpha-phenyl-","Benzeneacetamide, 4fluoroalpha(4fluorophenyl)alphaphenyl","Senicapoc (USAN)",Bis(4-fluorophenyl)phenylacetamide,Bis(4fluorophenyl)phenylacetamide,"Senicapo
c (USAN:INN)",T3528}

> <pdid>
PD012234

> <targets>
{Gardos channel,Potassium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{216327}

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -3.8995    5.2449    0.0000 C   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -1.3127    8.2570    0.0000 O   0  0
   -1.3201    9.7570    0.0000 C   0  0
   -6.5071    8.2390    0.0000 C   0  0
   -7.8049    7.4868    0.0000 O   0  0
   -6.5102    9.7398    0.0000 N   0  0
   -7.8110   10.4884    0.0000 C   0  0
   -7.8163   11.9884    0.0000 C   0  0
   -9.1179   12.7339    0.0000 C   0  0
  -10.4143   11.9795    0.0000 N   0  0
  -11.7159   12.7250    0.0000 C   0  0
  -10.4092   10.4795    0.0000 C   0  0
   -9.1076    9.7340    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
 12 32  2  0
 32 33  1  0
 33 34  2  0
 34 10  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37  3  1  0
 37 38  2  0
M  END
> <name>
CCI_2022

> <id>
31757

> <plate>
HYCPK24642

> <well>
E7

> <supplier_cmpd_name>
BI 2536

> <ctcr_id>
1569

> <supplier_cmpd_id>
HY-50698

> <smiles>
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O

> <pd_targets>
{PHKG2,TAOK1,CAMK2G,PRKD3,SLK,CHEK2,PRKCG,CSNK1G3,ALK,IRAK4,DAPK3,CSNK1D,EGFR,FER,CAMK2D,PRKD2,MINK1,RPS6KA3,MAP4K4,CLK2,PTK2,FES,PTK2B,CAMK2B,NEK4,INSR,CSNK1G1,CLK4,PLK3,CDC42BPA,MELK,NEK2,BRD4,MAPK7
,CLK3,MYO3A,RIOK1,GRK7,PLK1,MET,CAMK1D,STK10,PLK2,CIT,STK16,CSNK1G2,IRAK1,CDK7,CSNK1A1,TTK,DMPK,DAPK1,ABL1,BRDT,RPS6KA4,AAK1,HIPK1,TAOK3,HIPK2,MYLK,NIM1K,TAF1,GAK,CAMKK2,PIP4K2C,MAP3K19,CAMKK1,HIPK4,P
IK3CD,DAPK2,HUNK,CSNK1E,EIF2AK2,RPS6KA1,FLT3,MYO3B,STK33,NEK7,RPS6KA5,RPS6KA6,NEK3,PRKD1,RIOK3,CLK1,RPS6KA2,MAPK10,SYK,HIPK3,DCLK1,MERTK,CDK4,CAMK2A,LTK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,Transferase,"Protein Kinase",Bromodomain,"CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","CK1 protein kinase group","TKL 
protein kinase group","TK protein kinase group","CMGC protein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase PHk family","STE protein kinase STE20 fami
ly","CAMK protein kinase CAMK2 family","CAMK protein kinase PKD family","CAMK protein kinase RAD53 family","AGC protein kinase PKC family","CK1 protein kinase CK1 family","TKL protein kinase STKR fami
ly","TKL protein kinase IRAK family","CAMK protein kinase DAPK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Fer family","AGC protein kinase RSK family","CMGC protein kinase C
LK family","Tyrosine protein kinase Fak family","Other protein kinase NEK family","Tyrosine protein kinase InsR family","Other protein kinase PLK family","AGC protein kinase DMPK family","CAMK protein
 kinase CAMK1 family","CMGC protein kinase MAPK family","Atypical protein kinase RIO family","AGC protein kinase GRK family","Tyrosine protein kinase Met family","Other protein kinase NAK family","CMG
C protein kinase CDK family","Other protein kinase TTK family","Tyrosine protein kinase Abl family","CMGC protein kinase DYRK family","CAMK protein kinase MLCK family","Other protein kinase CAMKK fami
ly","STE protein kinase STE11 family","Other protein kinase PEK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase unique family","Tyrosine protein kinase Syk family","CAMK protein ki
nase DCAMK1 family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Alk family","STE protein kinase TAO subfamily","STE protein kinase SLK subfamily","AGC protein kinase PKC alpha subfam
ily","CK1 protein kinase CK1-g","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MSN subfamily","AGC protein kinase RSK subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase
 MELK subfamily","CMGC protein kinase ERK5","STE protein kinase NinaC subfamily","Atypical protein kinase RIO1 subfamily","AGC protein kinase GRK subfamily","Other protein kinase PLK2","AGC protein ki
nase CRIK subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase MSK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase NIM1 subfamily","Other protein kinase Meta subfam
ily","Other protein kinase PKR","Other protein kinase Nek1","Atypical protein kinase RIO3 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","Bromodomain-containing proteins","CAMK: Calcium/calmodulin-dependent protein kina
ses","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Enzymatic bromodomain-containing proteins",Atypical,"Non-enzymatic BRD containing proteins","Lipid modifying kinases","Phosphorylase kinase (PHK) family","STE20 family","CAMK2 family","Protein k
inase D (PKD) family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Death-associated kinase (DAPK) family
","RSK family","CLK family","Other protein kinases","DMPK family","Bromodomain kinase (BRDK) family","Mitogen-activated protein kinases (MAP kinases)","RIO family","G protein-coupled receptor kinases 
(GRKs)","CAMK1 family","Cyclin-dependent kinase (CDK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Myosin Light Chain Kinase (MLCK) family","TAF1 family","Ty
pe II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","CAMK-unique family","DCAMKL family","TAO subfamily","SLK subfamily","CH
K1 subfamily","Alpha subfamily","Receptor tyrosine kinases (RTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","Non-receptor tyrosine kinases (nRTKs)","MSN subfamily","RSK subfamily","NIM
A (never in mitosis gene a)- related kinase (NEK) family","Polo-like kinase (PLK) family","GEK subfamily","MELK subfamily","ERK subfamily","NinaC subfamily","RIO1 subfamily","Opsin/rhodopsin kinases",
"Other DMPK family kinases","NAK family","CDK7 subfamily","TTK family","MSK subfamily","HIPK subfamily","NIM1 subfamily","Numb-associated kinase (NAK) family","CAMKK family","STE20 subfamily","HUNK su
bfamily","PEK family","RIO3 subfamily","JNK subfamily","CDK4 subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","
Fer family","Fak family","Type II RTKs: Insulin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Abl family","Meta subfamily","Other PEK family kinases","Type III RTKs: 
PDGFR",CSFR,Kit,"FLT3 receptor family","Syk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Programmed Cell Death","Signal Transduction","Cellular responses to external stimuli",Disease,"Development
al Biology","Metabolism of RNA","Muscle contraction","Vesicle-mediated transport",Hemostasis,"Metabolism of carbohydrates",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","RNA P
olymerase II Transcription","Innate Immune System",Apoptosis,"Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cellular responses to stress","Infectious disease","Nervous system developmen
t","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","rRNA processing","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and sec
ond messengers","Cardiac conduction","Membrane Trafficking","Cell surface interactions at the vascular wall","Glycogen metabolism","M Phase","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Sphingolipid metabolism","Generic Transcription Pathway","Toll-like Receptor Cascades","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","GPCR downstream
 signalling","Signaling by SCF-KIT","Cellular Senescence","Leishmania infection","Axon guidance","Signaling by Interleukins","PIP3 activates AKT signaling","Regulation of mitotic cell cycle","SARS-CoV
 Infections","rRNA processing in the nucleus and cytosol","Neutrophil degranulation","RHO GTPase Effectors","HIV Infection","Signaling by WNT in cancer","Ion homeostasis","Clathrin-mediated endocytosi
s","trans-Golgi Network Vesicle Budding","Influenza Infection","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Glycogen breakdown (glycogenolysis)","Mitotic Metaphase and Anaph
ase","Activation of NMDA receptors and postsynaptic events","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53","Glutamate binding","activation of AMPA receptors and synaptic plas
ticity","Toll Like Receptor 2 (TLR2) Cascade","Caspase activation via Dependence Receptors in the absence of ligand","G2/M Transition","G alpha (q) signalling events","Oxidative Stress Induced Senesce
nce","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Semaphorin interactions","Interleukin-2 family signaling","Negative regulation of the PI3K/AKT network","APC/C-mediated degradation of 
cell cycle proteins","Potential therapeutics for SARS","Major pathway of rRNA processing in the nucleolus and cytosol","G alpha (i) signalling events","Leishmania parasite growth and survival","RHO GT
Pases activate CIT","HIV Life Cycle","Signaling by AMER1 mutants","L1CAM interactions","Cargo recognition for clathrin-mediated endocytosis","RHO GTPases activate PAKs","Golgi Associated Vesicle Bioge
nesis",Interleukin-3,"Interleukin-5 and GM-CSF signaling","NS1 Mediated Effects on Host Pathways","Insulin receptor signalling cascade","Mitotic Prophase","G1 Phase","Mitotic Anaphase","Post NMDA rece
ptor activation events","Regulation of TP53 Activity","Trafficking of AMPA receptors","Toll Like Receptor TLR6:TLR2 Cascade","Centrosome maturation","Gastrin-CREB signalling pathway via PKC and MAPK",
"MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","CRMPs in Sema3A signaling","Interleukin-2 signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Activation of APC/C and A
PC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","Sema4D in semaphorin signaling","Anti-inflammatory response favouring Leishmania parasite infection","Late Phase of HIV
 Life Cycle","Truncations of AMER1 destabilize the destruction complex","Recycling pathway of L1","Interleukin receptor SHC signaling","Inhibition of PKR","IRS-mediated signalling","Nuclear Envelope B
reakdown","Cyclin D associated events in G1","Separation of Sister Chromatids","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Expression and Deg
radation","Trafficking of GluR2-containing AMPA receptors","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule organization from the centrosom
e","EGFR Transactivation by Gastrin","MAP kinase activation","FCGR3A-mediated phagocytosis","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins"
,"The phototransduction cascade","Sema4D mediated inhibition of cell attachment and migration","CD163 mediating an anti-inflammatory response","Transcription of the HIV genome","Activation of AMPK dow
nstream of NMDARs","Regulation of TP53 Activity through Acetylation","Activation of RAC1 downstream of NMDARs","PI3K Cascade","Activation of NIMA Kinases NEK9",NEK6,NEK7,"FCGR3A-mediated IL10 synthesi
s","Ras activation upon Ca2+ influx through NMDA receptor","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 med
iated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","activated TAK1 mediates p38 MAPK ac
tivation","HIV Transcription Elongation","HIV Transcription Initiation","PI5P Regulates TP53 Acetylation","RSK activation","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK ta
rgets","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{BRD4,PLK1,PLK2,PLK3}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{"BI 2536",755038-02-9,755038029,BI-2536,BI2536,UNII-4LJG22T9C6,UNII4LJG22T9C6,(R)-BI-2536,(R)BI2536,4LJG22T9C6,CHEMBL513909,C28H39N7O3,"US8598172, 5",R78,PubChem22397,cc-627,cc627,MLS006011060,SCHEMB
L372489,GTPL5666,BDBM25121,AOB1365,DTXSID20226442,SYN1019,BCPP000342,AMY24180,EX-A2350,EXA2350,T6173,S1109}

> <pdid>
PD003209

> <targets>
{PLK,PLK1}

> <classes>
{}

> <pubchem_cids>
{11364421}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    4.4186   -7.3727    0.0000 C   0  0
    2.9357   -7.1465    0.0000 N   0  0
    1.9983   -8.3186    0.0000 C   0  0
    2.5437   -9.7168    0.0000 C   0  0
    1.6085  -10.8896    0.0000 C   0  0
    2.1565  -12.2859    0.0000 O   0  0
    3.6397  -12.5095    0.0000 C   0  0
    4.5750  -11.3368    0.0000 C   0  0
    4.0270   -9.9405    0.0000 O   0  0
    2.3903   -5.7483    0.0000 S   0  0
    1.8445   -4.3511    0.0000 O   0  0
    0.9074   -5.5222    0.0000 O   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 N   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
   -5.6535   -0.2486    0.0000 C   0  0
   -6.8343    0.6557    0.0000 C   0  0
   -8.0595   -0.2097    0.0000 N   0  0
   -7.6150   -1.6424    0.0000 N   0  0
   -8.5129   -2.8440    0.0000 C   0  0
   -6.1152   -1.6624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 17  1  0
 28 29  2  0
 29 14  1  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 30  2  0
M  END
> <name>
CCI_2022

> <id>
31758

> <plate>
HYCPK24639

> <well>
A9

> <supplier_cmpd_name>
MK-2461

> <ctcr_id>
2842

> <supplier_cmpd_id>
HY-50703

> <smiles>
CN(CC1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5

> <pd_targets>
{MET,FLT1,NTRK1,NTRK2,FLT4,AURKA,PDGFRB,MERTK,FGFR2,KDR,FLT3,FGFR1,CYP2C9,MST1R,RET,FGFR3,CYP3A4,ABL1,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","TK protein kinase group","Other protein kinase group","Cytochrome P450 family 2C","Cytochrome P
450 family 3A","Tyrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Trk family","Other protein kinase AUR family","Tyrosine protein kinase PDGFR family"
,"Tyrosine protein kinase Axl family","Tyrosine protein kinase FGFR family","Cytochrome P450 2C9","Tyrosine protein kinase Ret family","Cytochrome P450 3A4","Tyrosine protein kinase Abl family","Tyros
ine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kin
ases (RTKs)","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor)
 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type V RTKs: 
FGF (fibroblast growth factor) receptor family","Type XIV RTKs: RET","Abl family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Gene expression (Transcription)",Hemostasis,Disease,Metabolism,"Cell Cycle","Nervous system development","Signaling by Receptor Tyrosine Kinases","RNA P
olymerase II Transcription","Intracellular signaling by second messengers","Cell surface interactions at the vascular wall","Diseases of signal transduction by growth factor receptors and second messe
ngers","Biological oxidations","Metabolism of lipids","Infectious disease",Mitotic,"Axon guidance","Signaling by VEGF","Signaling by NTRKs","Generic Transcription Pathway","PIP3 activates AKT signalin
g","Signaling by FGFR in disease","Signaling by Insulin receptor","Phase I - Functionalization of compounds","Signaling by MST1","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania
 infection","Mitotic G1 phase and G1/S transition","Semaphorin interactions","VEGF ligand-receptor interactions","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","Negative regulation o
f the PI3K/AKT network","Signaling by FGFR2 in disease","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","Signaling by FGFR1 in disease","Cytochrome P450 - arranged by substrate type","RET
 signaling","Signaling by FGFR3 in disease","Biosynthesis of DHA-derived SPMs","Parasite infection","G1 Phase","Sema4D in semaphorin signaling","VEGF binds to VEGFR leading to receptor dimerization","
Signalling to ERKs","Activation of TRKA receptors","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FGFR2 mutant receptor activation","VEGFR2 mediated cell proliferation
","IRS-mediated signalling","FGFR1 mutant receptor activation",Xenobiotics,"Signaling by FGFR3 point mutants in cancer","Biosynthesis of maresins","Leishmania phagocytosis","Cyclin D associated events
 in G1","Sema4D mediated inhibition of cell attachment and migration","Prolonged ERK activation events","NGF-independant TRKA activation","Regulation of TP53 Activity through Phosphorylation","Activat
ed point mutants of FGFR2","PI3K Cascade","Signaling by activated point mutants of FGFR1","CYP2E1 reactions","FGFR3 mutant receptor activation","Biosynthesis of maresin-like SPMs","FCGR3A-mediated pha
gocytosis","ARMS-mediated activation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FLT1,FLT3,FLT4,KDR,MERTK,MET,MST1R,NTRK1,NTRK2,PDGFRB}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{MK2461,SCHEMBL2326906,HMS3651N11,BCP09219,NCGC00389216-01,NCGC0038921601,AK251218,T6094,S2774,MK-2461}

> <pdid>
PD010580

> <targets>
{c-Met,FGFR,PDGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{15981080}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7986    2.9880    0.0000 C   0  0
   -6.5068    5.2419    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -6.4898   -6.7597    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  3  0
 20 25  2  0
 25 26  1  0
 26 27  2  0
 27  4  1  0
 27 18  1  0
M  END
> <name>
CCI_2022

> <id>
31759

> <plate>
HYCPK24639

> <well>
H5

> <supplier_cmpd_name>
Calcium-Sensing Receptor Antagonists I

> <ctcr_id>
15023

> <supplier_cmpd_id>
HY-50713

> <smiles>
CC(C)N1C(=O)N=C(c2ccc(cc2)C(C)C)c3cc(OCC#C)ccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50713,"Calcium-Sensing Receptor Antagonists I","Calcium-Sensing Receptor Antagonists I"}

> <pdid>
PD012232

> <targets>
{CaSR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 I   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0  2  0  0  0
   -1.6199    3.9798    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
 10  6  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  1
 15 17  1  0
 17 10  1  0
 17 18  1  6
M  END
> <name>
CCI_2022

> <id>
31760

> <plate>
HYCPK24636

> <well>
G6

> <supplier_cmpd_name>
Fiacitabine

> <ctcr_id>
14528

> <supplier_cmpd_id>
HY-50735

> <smiles>
NC1=NC(=O)N(C=C1I)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 382097",FIAC,FOAC,HY-50735,Fiacitabine,Fiacitabine}

> <pdid>
PD117995

> <targets>
{HSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8978   -2.2504    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 N   0  0
    0.2234    5.5086    0.0000 O   0  0
    1.2255    6.6258    0.0000 C   0  0
    0.7600    8.0526    0.0000 C   0  0
    1.7600    9.1707    0.0000 C   0  0
    1.2918   10.5957    0.0000 C   0  0
   -0.1765   10.9028    0.0000 C   0  0
   -1.1765    9.7848    0.0000 C   0  0
   -0.7083    8.3597    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22  5  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  3  0
M  END
> <name>
CCI_2022

> <id>
31761

> <plate>
HYCPK24638

> <well>
B13

> <supplier_cmpd_name>
DUB-IN-1

> <ctcr_id>
14801

> <supplier_cmpd_id>
HY-50736

> <smiles>
N#Cc1nc2\C(=N\OCc3ccccc3)\c4ccccc4c2nc1C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50736,DUB-IN-1,DUB-IN-1}

> <pdid>
PD088439

> <targets>
{Deubiquitinase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    5.1663  -10.5034    0.0000 C   0  0
    6.4691   -9.7600    0.0000 C   0  0
    7.7644  -10.5165    0.0000 C   0  0
    9.0672   -9.7731    0.0000 C   0  0
    9.0747   -8.2731    0.0000 C   0  0
   10.3776   -7.5297    0.0000 F   0  0
    7.7795   -7.5165    0.0000 C   0  0
    7.7840   -6.0157    0.0000 N   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 O   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4767   -8.2600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 27 22  2  0
  7 28  2  0
 28  2  1  0
M  END
> <name>
CCI_2022

> <id>
31762

> <plate>
HYCPK24639

> <well>
C19

> <supplier_cmpd_name>
Linifanib

> <ctcr_id>
2503

> <supplier_cmpd_id>
HY-50751

> <smiles>
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1

> <pd_targets>
{TEK,CSNK1G1,MAPK11,FLT1,PDGFRB,CDK19,CDK8,AKT1,FRK,NTRK2,CAMK2B,CDK11B,MUSK,DDR1,SRMS,EPHA6,AURKA,EPHA3,STK10,EPHB6,EPHB2,LATS2,MYLK2,ABL1,STK26,STK33,PLK4,EPHB3,KDR,FLT3,KIT,FLT4,RET,PDGFRA,BLK,MST1
R,TAOK1,HIPK4,MAP2K5,MKNK2,RPS6KA5,RIPK1,GAK,DDR2,CSF1R,EPHB4,MAPK9,MAPK14,MAPK15,FER,PRKG1,RPS6KA4,MAP4K3,MET,CSNK1D,STK3,PRKACA,TIE1,NTRK3,NTRK1,EGFR,CLK1,SRC,SGK3,AURKC,CAMK1,CDK13,LIMK2,HIPK3,LATS
1,STK32B,FGFR1,FGFR2,FGFR3,FGFR4,CDK1,SLK,TNIK,CDK11A,MARK2,LTK,CDK16,AURKB,MAP4K5,MERTK,MINK1,BMPR2,AXL,CDK9,MYO3B,ALK,CDC42BPG,CYP19A1,MKNK1,MAPK10,EPHA2,EPHA5,EPHA7,MAP4K1,STK4,INSR,IRAK4,PLK3,STK3
2A,CSNK2A1,RPS6KB1,TAOK3,LYN,CAMK2D,INSRR,MAPK13,MAP4K2,CDK7,CLK4,EPHB1,BRSK1,SRPK1,MAP3K19,ROCK2,PBK,DYRK3,CSNK1G2,CAMK2G,MAP2K2,PTK2,MAP3K20,SMO,BMPR1B,IRAK1,ROCK1,HIPK2,MELK,MAPK12,FES,P2RY14}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Kinase,"Cytochrome P450","Frizzled family G protein-coupled receptor","Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 
19","Smoothened receptor (frizzled family GPCR)","Small molecule receptor (family A GPCR)","TK protein kinase group","CK1 protein kinase group","CMGC protein kinase group","AGC protein kinase group","
CAMK protein kinase group","Other protein kinase group","STE protein kinase group","TKL protein kinase group","Cytochrome P450 family 19A","Nucleotide-like receptor (family A GPCR)","Tyrosine protein 
kinase Tie family","CK1 protein kinase CK1 family","CMGC protein kinase MAPK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","AGC
 protein kinase AKT family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Musk family","Tyrosine protein kinase 
DDR family","Tyrosine protein kinase Eph family","Other protein kinase AUR family","STE protein kinase STE20 family","AGC protein kinase NDR family","CAMK protein kinase MLCK family","Tyrosine protein
 kinase Abl family","CAMK protein kinase unique family","Other protein kinase PLK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","S
TE protein kinase STE7 family","CAMK protein kinase MAPKAPK family","AGC protein kinase RSK family","TKL protein kinase RIPK family","Other protein kinase NAK family","Tyrosine protein kinase Fer fami
ly","AGC protein kinase PKG family","AGC protein kinase PKA family","Tyrosine protein kinase EGFR family","CMGC protein kinase CLK family","AGC protein kinase SGK family","CAMK protein kinase CAMK1 fa
mily","TKL protein kinase LISK family","AGC protein kinase YANK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Axl family","TKL protein kin
ase STKR family","AGC protein kinase DMPK family","Cytochrome P450 19A1","Tyrosine protein kinase InsR family","TKL protein kinase IRAK family","Other protein kinase CK2 family","CMGC protein kinase S
RPK family","STE protein kinase STE11 family","Other protein kinase TOPK family","Tyrosine protein kinase Fak family","TKL protein kinase MLK family","Purine receptor","CMGC protein kinase p38 subfami
ly","CMGC protein kinase CDK8 subfamily","CMGC protein kinase PITSLRE subfamily","Tyrosine protein kinase Srm","STE protein kinase SLK subfamily","STE protein kinase YSK subfamily","STE protein kinase
 TAO subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase MSK subfamily","CMGC protein kinase JNK subfamily","STE protein kinase KHS subfamily","STE 
protein kinase MST subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase CDC2 subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase TAIR
E subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase NinaC subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase GEK sub
family","AGC protein kinase p70 subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase Dyrk2 subfamily","TKL prot
ein kinase MLK subfamily","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Receptor kinases","CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",CYP11,CYP17,CYP19,"CYP20 and CYP21 
families","Class Frizzled GPCRs","P2Y receptors","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family","Akt (Pro
tein kinase B","PKB) family","CAMK2 family","Other protein kinases","STE20 family","NDR family","Myosin Light Chain Kinase (MLCK) family","CAMK-unique family","Dual-specificity tyrosine-(Y)-phosphoryl
ation regulated kinase (DYRK) family","STE7 family","MAPK-Activated Protein Kinase (MAPKAPK) family","RSK family","TKL: Tyrosine kinase-like","Protein kinase G (PKG) family","Protein kinase A (PKA) fa
mily","CLK family","SGK family","CAMK1 family","YANK family","CAMK-like (CAMKL) family","DMPK family","SRPK family","Receptor tyrosine kinases (RTKs)","p38 subfamily","CDK8 subfamily","Non-receptor ty
rosine kinases (nRTKs)","PITSLRE subfamily","Aurora kinase (Aur) family","SLK subfamily","YSK subfamily","Polo-like kinase (PLK) family","TAO subfamily","HIPK subfamily","MKN subfamily","MSK subfamily
","Receptor interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","JNK subfamily","Erk7 subfamily","KHS subfamily","MST subfamily","CRK7 subfamily","LIM domain kinase (LISK) 
family","CDK1 subfamily","MSN subfamily","MARK subfamily","TAIRE subfamily","Receptor serine/threonine kinase (RSTK) family","CDK9 subfamily","NinaC subfamily","GEK subfamily","Interleukin-1 receptor-
associated kinase (IRAK) family","Casein kinase 2 (CK2) family","p70 subfamily","CDK7 subfamily","BRSK subfamily","STE20 subfamily","Rho kinase","TOPK family","Dyrk2 subfamily","Mixed Lineage Kinase (
MLK) family","MELK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rece
ptor family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Type XIII RTKs: Ephrin receptor family","Abl family","
Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fer family","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Type XIX RTKs: Leukocyte 
tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type II receptor serine/threonine kinases","Type II RTKs: Insulin receptor family","Type V RTKs: 
FGF (fibroblast growth factor) receptor family","Fak family","MLK subfamily","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Gene expression (Transcription)","Neuronal System","Cell Cycle","Extracellular matrix organization","Developmental Biology","Programmed Cell 
Death","Vesicle-mediated transport",Hemostasis,"Transport of small molecules","Cellular responses to external stimuli","Organelle biogenesis and maintenance","MAPK family signaling cascades","Innate I
mmune System","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second mess
engers","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"ECM proteoglycans","Non-integrin membrane-ECM interactions","Signaling by Non-Receptor Tyrosine Kinases","Ner
vous system development","Signaling by Hippo","Infectious disease",Apoptosis,"Membrane Trafficking","Platelet homeostasis","Signaling by GPCR","Ion channel transport","Cellular responses to stress","C
ell surface interactions at the vascular wall","Signaling by TGFB family members","Biological oxidations","MTOR signalling","Cilium Assembly","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","Sig
naling by VEGF","PIP3 activates AKT signaling","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Signaling by NTRKs","Neurotransmitter rece
ptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Signaling by PTK6","Axon guidance","Neutrophil degranulation","Leishmania infection","Apoptotic execution phase","Signaling by Ins
ulin receptor","Signaling by KIT in disease","Signaling by PDGFR in disease","Signaling by MST1","M Phase","trans-Golgi Network Vesicle Budding","Signaling by SCF-KIT","Nitric oxide stimulates guanyla
te cyclase","GPCR downstream signalling","Stimuli-sensing channels","Regulation of mitotic cell cycle","Cellular Senescence","Signaling by BMP","HIV Infection","Phase I - Functionalization of compound
s","Signaling by FGFR","Signaling by FGFR in disease","mTORC1-mediated signalling","Sphingolipid metabolism","Cargo trafficking to the periciliary membrane","GPCR ligand binding","RAF/MAP kinase casca
de","Toll Like Receptor 5 (TLR5) Cascade","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutant
s in Cancer","Transcriptional Regulation by TP53","PTEN Regulation","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","G2/M Transition","PTK6 Down-Regulation","EPH-Eph
rin signaling","Parasite infection","Apoptotic cleavage of cellular proteins","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","Drug resistance of KIT mutants","RET signaling","Drug resist
ance of PDGFR mutants","Transcriptional regulation by RUNX1","Mitotic Metaphase and Anaphase","Toll Like Receptor 4 (TLR4) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by
 VENTX","cGMP effects","L1CAM interactions","Semaphorin interactions","Signaling by NTRK3 (TRKC)","G alpha (q) signalling events","APC/C-mediated degradation of cell cycle proteins","Oxidative Stress 
Induced Senescence","HIV Life Cycle","Cytochrome P450 - arranged by substrate type","Signaling by FGFR4","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR1 in disease","Leishmania parasite grow
th and survival","Sphingolipid de novo biosynthesis","Signaling by FGFR3 in disease","BBSome-mediated cargo-targeting to cilium","Class A/1 (Rhodopsin-like receptors)","MyD88 cascade initiated on plas
ma membrane","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activ
ity","Regulation of PTEN stability and activity","Activation of TRKA receptors","Post NMDA receptor activation events","Centrosome maturation","EPHA-mediated growth cone collapse","EPHB-mediated forwa
rd signaling","Leishmania phagocytosis","VEGFR2 mediated cell proliferation","IRS-mediated signalling","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcripti
on of genes involved in BCR signaling","Mitotic Anaphase","Signalling to ERK5","MyD88-independent TLR4 cascade","Recycling pathway of L1","Sema4D in semaphorin signaling","Activated NTRK3 signals thro
ugh PI3K","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","TP53 Regulates Transcription of DNA Repair Genes","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitoti
c proteins","Late Phase of HIV Life Cycle","Endogenous sterols","Negative regulation of FGFR4 signaling","Toll Like Receptor TLR6:TLR2 Cascade","FGFR1 mutant receptor activation","Anti-inflammatory re
sponse favouring Leishmania parasite infection","Signaling by FGFR3 point mutants in cancer","CRMPs in Sema3A signaling","Nucleotide-like (purinergic) receptors","MAP kinase activation","Regulation of
 TP53 Expression and Degradation","NGF-independant TRKA activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Recruitment of mitotic centrosome proteins and c
omplexes","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organization from the centrosome","PI3K Cascade","S
eparation of Sister Chromatids","TRIF(TICAM1)-mediated TLR4 signaling","Sema4D mediated inhibition of cell attachment and migration","Prolonged ERK activation events","EGFR Transactivation by Gastrin"
,"Signalling to RAS","Activation of RAC1 downstream of NMDARs","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV
 genome","Spry regulation of FGF signaling","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Signaling by activated point mutants of FGFR1","FCGR3A-mediated IL10 synthesis","FGFR3 mutant recep
tor activation","P2Y receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitoti
c centrosomes","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle chec
kpoint","HIV Transcription Elongation","Frs2-mediated activation","Signaling by activated point mutants of FGFR3","activated TAK1 mediates p38 MAPK activation","Activation of the AP-1 family of transc
ription factors","CREB phosphorylation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1
 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BT869(LINIFANIB,Linifanib,796967-16-3,796967163,ABT-869,ABT869,"Linifanib (ABT-869)","Linifanib (ABT869)",1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea,1(4(3amino1Hindazol4yl)
phenyl)3(2fluoro5methylphenyl)urea,AL-39324,AL39324,"ABT 869",N-(4-(3-amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)urea,N(4(3amino1Hindazol4yl)phenyl)N'(2fluoro5methylphenyl)urea,UNII-CO9
3X137CW,UNIICO93X137CW,R,T2514,S1003,linifanib,ABT-869(Linifanib)}

> <pdid>
PD003290

> <targets>
{FLT-3,PDGFR,VEGFR,FLT3,Apoptosis,Autophagy,c-Fms,c-Kit}

> <classes>
{Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11485656}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    3.9075   -3.7444    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    1.3096   -3.7531    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 N   0  0
    3.8995    0.7554    0.0000 C   0  0
    5.1990    1.5062    0.0000 C   0  0
    5.1995    3.0070    0.0000 C   0  0
    6.4983    3.7574    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
   10.3884    1.5226    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Cl  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  4 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 19  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
CCI_2022

> <id>
31763

> <plate>
HYCPK24642

> <well>
F6

> <supplier_cmpd_name>
Ispinesib

> <ctcr_id>
7117

> <supplier_cmpd_id>
HY-50759

> <smiles>
CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4

> <pd_targets>
{KIF11,CYP3A4,KCNH2,CYP2C19}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Ion channel","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 3","Potassium channels","Cytochrome P450 family 2","Cytochrome P450 family 3A","Vo
ltage-gated potassium channel","Cytochrome P450 family 2C","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Ion channels",Kinesins,"Cytochrome P450","Voltage-gated ion channels","CYP3 family","Potassium channels","CYP2 family: drug metabolising subset","Voltage-gated potass
ium channels"}

> <pathway_reactome>
{"Vesicle-mediated transport",Metabolism,"Muscle contraction","Membrane Trafficking","Metabolism of lipids","Cardiac conduction","Biological oxidations","Intra-Golgi and retrograde Golgi-to-ER traffic
","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Golgi-to-ER retrograde transport","Biosynthesis of DHA-derive
d SPMs","Cytochrome P450 - arranged by substrate type","COPI-dependent Golgi-to-ER retrograde traffic","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{KIF11}

> <broad_moa>
{"kinesin inhibitor"}

> <synonyms>
{ZINC11680799,Ispinesib,336113-53-2,336113532,"Ispinesib (SB-715992)","Ispinesib (SB715992)",SB-715992,SB715992,UNII-BKT5F9C2NI,UNIIBKT5F9C2NI,"SB 715992","Ispinesib mesilate",BKT5F9C2NI,CHEMBL2347651
,"Ispinesib (INN)","CK 0238273",G7X,"Ispinesib; SB-715992","Ispinesib; SB715992",cc-435,cc435,"SB-715992/Carbamic acid","SB715992/Carbamic acid",Ispin,S1452}

> <pdid>
PD011188

> <targets>
{Kinesin,Apoptosis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{6851740}

$$$$
CCI_2022
  SciTegic11012413012D

 42 44  0  0  1  0            999 V2000
   -1.3035   -6.7562    0.0000 C   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -1.3034   -5.2564    0.0000 C   0  0
   -0.0049   -7.5064    0.0000 N   0  0
    1.2951   -5.2556    0.0000 C   0  0
    2.5942   -6.0056    0.0000 O   0  0
    1.2956   -3.7547    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 C   0  0
   -3.6769    1.5000    0.0000 N   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -4.7909   -1.0025    0.0000 C   0  0
   -4.4790   -2.4697    0.0000 C   0  0
   -3.0524   -2.9333    0.0000 C   0  0
   -1.9377   -1.9296    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -4.8890    2.3806    0.0000 S   0  0
   -4.7331    3.8725    0.0000 O   0  0
   -6.2591    1.7701    0.0000 O   0  0
   -6.1029    3.2617    0.0000 C   0  0
   10.2837   -1.8192    0.0000 C   0  0
   10.2837   -3.3192    0.0000 S   0  0
    8.9844   -4.0688    0.0000 O   0  0
   11.5830   -4.0688    0.0000 O   0  0
   10.2837   -4.8192    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 23  1  0
 33 28  1  0
 27 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
CCI_2022

> <id>
31764

> <plate>
HYCPK24640

> <well>
G19

> <supplier_cmpd_name>
Ibutamoren (Mesylate)

> <ctcr_id>
15171

> <supplier_cmpd_id>
HY-50844

> <smiles>
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)S(=O)(=O)C.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MK-677,MK-0677,HY-50844,"Ibutamoren (Mesylate)","Ibutamoren (Mesylate)"}

> <pdid>
PD047991

> <targets>
{GHSR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    2.5876    3.0013    0.0000 N   0  0
    2.5922    1.5013    0.0000 C   0  0
    1.2952    0.7477    0.0000 O   0  0
    3.8944    0.7552    0.0000 C   0  0
    5.1921    1.5092    0.0000 C   0  0
    5.1890    3.0100    0.0000 C   0  0
    6.4867    3.7640    0.0000 C   0  0
    6.4835    5.2640    0.0000 F   0  0
    7.7840    4.5169    0.0000 F   0  0
    7.7875    3.0171    0.0000 F   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4978    0.0000 C   0  0
    2.6016   -2.9986    0.0000 C   0  0
    3.9028   -3.7449    0.0000 C   0  0
    3.9072   -5.2449    0.0000 C   0  0
    2.6103   -5.9986    0.0000 C   0  0
    1.3091   -5.2524    0.0000 C   0  0
    1.3048   -3.7524    0.0000 C   0  0
    0.0036   -3.0062    0.0000 F   0  0
    2.6146   -7.4994    0.0000 C   0  0
    3.8293   -8.3577    0.0000 N   0  0
    3.3676   -9.7848    0.0000 O   0  0
    1.8676   -9.7868    0.0000 C   0  0
    1.4022   -8.3608    0.0000 N   0  0
    5.2003   -1.4934    0.0000 S   0  0
    3.9026   -2.2458    0.0000 O   0  0
    5.2028   -2.9934    0.0000 O   0  0
    6.4990   -0.7412    0.0000 C   0  0
    7.7991   -1.4895    0.0000 C   0  0
    9.0971   -0.7377    0.0000 C   0  0
    9.0950    0.7623    0.0000 C   0  0
   10.3930    1.5141    0.0000 Cl  0  0
    7.7950    1.5105    0.0000 C   0  0
    6.4969    0.7588    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
CCI_2022

> <id>
31765

> <plate>
HYCPK24645

> <well>
J14

> <supplier_cmpd_name>
Avagacestat

> <ctcr_id>
7415

> <supplier_cmpd_id>
HY-50845

> <smiles>
NC(=O)C(CCC(F)(F)F)N(Cc1ccc(cc1F)c2nocn2)S(=O)(=O)c3ccc(Cl)cc3

> <pd_targets>
{PSEN1,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other ion channel",Protease,"Miscellaneous ion channel","Aspartic protease","Presenilin ER Ca2+ leak channel family","Aspartic protease AD clan","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{PSEN1}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{"VAGACESTAT (BMS708163",Avagacestat,1146699-66-2,1146699662,BMS-708163,BMS708163,"BMS 708163","BMS-708163 (Avagacestat)","BMS708163 (Avagacestat)","Avagacestat (BMS-708163)","Avagacestat (BMS708163)"
,BMS-708163-01,BMS70816301,UNII-TQ44WWY45Q,UNIITQ44WWY45Q,TQ44WWY45Q,BMS-70816301,"Avagacestat (USAN:INN)","Avagacestat (USAN)",C20H17ClF4N4O4S,S1262}

> <pdid>
PD011037

> <targets>
{Gamma-secretase,Notch,³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{46883536}

$$$$
CCI_2022
  SciTegic11012413012D

 44 50  0  0  1  0            999 V2000
    7.4628   -1.5070    0.0000 O   0  0
    8.3466   -2.7190    0.0000 C   0  0
    7.7381   -4.0910    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.2447   -3.1359    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 N   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.8389   -2.5590    0.0000 N   0  0
   10.4490   -1.1887    0.0000 C   0  0
   11.9408   -1.0319    0.0000 C   0  0
   12.8225   -2.2454    0.0000 N   0  0
   12.2125   -3.6157    0.0000 C   0  0
   10.7207   -3.7726    0.0000 C   0  0
   14.3151   -2.0884    0.0000 C   0  0
   14.9274   -0.7190    0.0000 C   0  0
   16.4194   -0.5646    0.0000 C   0  0
   17.2992   -1.7795    0.0000 C   0  0
   16.6870   -3.1488    0.0000 C   0  0
   15.1950   -3.3033    0.0000 C   0  0
   18.7920   -1.6249    0.0000 C   0  0
   19.4065   -0.2565    0.0000 N   0  0
   20.8988   -0.1044    0.0000 C   0  0
   21.7766   -1.3207    0.0000 C   0  0
   21.1622   -2.6891    0.0000 C   0  0
   19.6700   -2.8412    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  7  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 15  1  0
 25 26  2  0
 26 12  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
M  END
> <name>
CCI_2022

> <id>
31766

> <plate>
HYCPK24644

> <well>
B6

> <supplier_cmpd_name>
SCH772984

> <ctcr_id>
7655

> <supplier_cmpd_id>
HY-50846

> <smiles>
O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3[nH]nc(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7

> <pd_targets>
{MAPK1,MAPK3,MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","CMGC protein kinase MAPK family","STE protein kinase STE7 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCH772984,942183-80-4,942183804,SCH-772984,CHEMBL3590107,"SCH 772984",38Z,GTPL8056,SCHEMBL12151489,AOB6425,EX-A296,EXA296,CHEBI:167670,C33H33N9O2,2711AH,BDBM50094464,MFCD11878503,NSC775636,s7101,ZINC
96174209,AKOS025402018,ACN-034807,ACN034807,CS-1421,CS1421,NSC-775636,SB19428,S,T6066,S7101}

> <pdid>
PD003258

> <targets>
{ERK}

> <classes>
{}

> <pubchem_cids>
{24866313}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 F   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 F   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 N   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 N   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 N   0  0
   -0.4655   -8.0446    0.0000 N   0  0
   -1.3806   -9.2332    0.0000 C   0  0
   -0.8088  -10.6200    0.0000 C   0  0
    0.6780  -10.8182    0.0000 O   0  0
    1.5931   -9.6297    0.0000 C   0  0
    1.0214   -8.2429    0.0000 C   0  0
   -4.5786   -4.8672    0.0000 N   0  0
   -5.1504   -3.4804    0.0000 C   0  0
   -6.6373   -3.2821    0.0000 C   0  0
   -7.5524   -4.4706    0.0000 O   0  0
   -6.9807   -5.8574    0.0000 C   0  0
   -5.4938   -6.0557    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
31767

> <plate>
HYCPK24644

> <well>
O19

> <supplier_cmpd_name>
ZSTK474

> <ctcr_id>
2959

> <supplier_cmpd_id>
HY-50847

> <smiles>
FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5

> <pd_targets>
{PIK3CB,PIK3CG,PIK3CA,PIK3C2B,PIK3CD,PIK3R1,MTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' 
kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Diseases of signal transduction by growth f
actor receptors and second messengers","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by FGFR in disease",
"Generic Transcription Pathway","Signaling by Interleukins","Insulin receptor signalling cascade","PI Metabolism","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53",Interleukin-3,"In
terleukin-5 and GM-CSF signaling","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Interleukin receptor SHC signal
ing","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{ZSTK474,475110-96-4,475110964,ZSTK-474,"ZSTK 474",TCMDC-137004,TCMDC137004,UNII-K0068GK39A,UNIIK0068GK39A,"2-(2-Difluoromethylbenzimidazol-1-yl)-4,6-bis(morpholino)-1,3,5-triazine","2(2Difluoromethyl
benzimidazol1yl)4,6bis(morpholino)1,3,5triazine",CHEMBL586702,CHEBI:90545,K0068GK39A,2-(2-difluoromethylbenzimidazol-1-yl)-4,2(2difluoromethylbenzimidazol1yl)4,6-dimorpholino-1,6dimorpholino1,3,5-tria
z,5triaz,T6168,S1072}

> <pdid>
PD003388

> <targets>
{PI3K,Autophagy}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{11647372}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 Na  0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -2.5847   -5.9950    0.0000 Cl  0  0
   -3.8915   -3.7495    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 14  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  8  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31768

> <plate>
HYCPK24645

> <well>
J16

> <supplier_cmpd_name>
Silmitasertib (sodium salt)

> <ctcr_id>
15816

> <supplier_cmpd_id>
HY-50855B

> <smiles>
[Na]OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CX-4945 (sodium salt)",HY-50855B,"Silmitasertib (sodium salt)","Silmitasertib (sodium salt)"}

> <pdid>

> <targets>
{Autophagy,Casein Kinase}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    6.0921   -5.7983    0.0000 N   0  0
    6.7064   -4.4299    0.0000 C   0  0
    7.3211   -3.0607    0.0000 C   0  0
    6.4434   -1.8433    0.0000 C   0  0
    7.0565   -0.4733    0.0000 C   0  0
    6.3038    0.8093    0.0000 C   0  0
    7.3128    1.9192    0.0000 C   0  0
    8.6802    1.3025    0.0000 C   0  0
    8.5162   -0.1885    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 19  2  0
M  END
> <name>
CCI_2022

> <id>
31769

> <plate>
HYCPK24645

> <well>
L12

> <supplier_cmpd_name>
Ruxolitinib

> <ctcr_id>
7112

> <supplier_cmpd_id>
HY-50856

> <smiles>
N#CCC(C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34

> <pd_targets>
{IKBKE,ABL1,JAK2,RET,MAP4K4,LCK,GRK5,GSK3A,AURKB,JAK3,DYRK1B,FGFR1,CSNK1A1,CDK8,NTRK2,ALK,PRKAA1,DYRK1A,TAOK1,DAPK3,CLK2,LTK,PTK2,ROCK1,FYN,LRRK2,TNK2,PAK4,GSK3B,PRKACA,CAMK1D,CAMK2A,NTRK3,AURKA,PRKD3
,CLK4,MAP3K2,IKBKB,GRK7,CAMK2G,KIT,DCLK2,RPS6KA6,MKNK2,JAK1,PRKCE,VRK2,PLK4,PAK5,MAP3K19,TYK2,BMPR1B,CDK7,NEK7,MAP2K4,TTK,BRAF,ROCK2,BMPR2,STK26,RIPK4,RIOK1,BMP2K,MAP4K2,HDAC6,PI4KB,MAP2K1,CASK,CAMK2D
,SBK1,DCLK3,ANKK1,NTRK1,ULK3,CSNK2A1,PKNB,GAK,SRPK3,ULK2,MAST1,TAOK2,MARK2,TAOK3,RIOK3,PLK3,EPHB6,DCLK1,OXSR1,MAPK8,GRK1,CAMK1,STK17B,DMPK,CAMK2B,ERN1,CSNK2A2,NEK3,HIPK1,RIOK2,PAK6,AURKC,MAP3K15,RPS6K
A2,IRAK1,MAP2K3,ULK1,PLK1,EPHA3,NR1H2,HIPK3,MAP3K1,PHKG1,STK25,DAPK2,AAK1,CAMK1G,HIPK2,NUAK2,SIK3,PHKG2,MAP3K3,GRK4,PRKG2,PLK2,STK39,TBK1,MELK,MAP2K2,RPS6KA1,SRPK1,DYRK2,STK17A,RPS6KA5,DAPK1,STK16,RPS
6KA4,MYLK,MAP3K7,SBK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","STE protein kinase group","AGC protein kinase group","CMGC protein kinase group","CK1 protein kinase group","TKL
 protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Ret family","STE protein kinase STE20 family","Ty
rosine protein kinase Src family","AGC protein kinase GRK family","CMGC protein kinase GSK family","Other protein kinase AUR family","CMGC protein kinase DYRK family","Tyrosine protein kinase FGFR fam
ily","CK1 protein kinase CK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Trk family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK
 family","CMGC protein kinase CLK family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fak family","AGC protein kinase DMPK family","TKL protein kinase LRRK family","Tyrosine protein 
kinase Ack family","AGC protein kinase PKA family","CAMK protein kinase CAMK2 family","CAMK protein kinase PKD family","STE protein kinase MSN subfamily","AGC protein kinase GRK subfamily","CMGC prote
in kinase Dyrk1 subfamily","CMGC protein kinase CDK8 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase TAO subfamily","AGC protein kinase R
OCK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKB subfamily","Epigenetic regulator","Unclassified protein","Transcription factor",Eraser,Transferase,"Nuclear receptor","Histone de
acetylase","Nuclear hormone receptor subfamily 1","Atypical protein kinase group","HDAC class IIb","Nuclear hormone receptor subfamily 1 group H","STE protein kinase STE11 family","Other protein kinas
e IKK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase DCAMK1 family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","AGC protein kinase PKC family","Other pro
tein kinase PLK family","Other protein kinase NEK family","STE protein kinase STE7 family","Other protein kinase TTK family","TKL protein kinase RAF family","TKL protein kinase RIPK family","Atypical 
protein kinase RIO family","Other protein kinase NAK family","Other protein kinase NKF1 family","Other protein kinase ULK family","Other protein kinase CK2 family","CMGC protein kinase SRPK family","A
GC protein kinase MAST family","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Nuclear hormone receptor subfamily 1 group H member 3","CAMK pro
tein kinase PHk family","AGC protein kinase PKG family","CAMK protein kinase MLCK family","TKL protein kinase MLK family","STE protein kinase MEKK2","AGC protein kinase RSK subfamily","CAMK protein ki
nase MNK subfamily","AGC protein kinase PKC eta subfamily","CMGC protein kinase CDK7 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase YSK subfamily","Atypical protein kinase R
IO1 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase MARK subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase FRAY subfamily","CMGC protein kinase JNK subfamily",
"AGC protein kinase GEK subfamily","Other protein kinase Nek1","CMGC protein kinase HIPK subfamily","Atypical protein kinase RIO2 subfamily","STE protein kinase ASK","CAMK protein kinase NuaK subfamil
y","CAMK protein kinase QIK subfamily","Other protein kinase PLK2","CAMK protein kinase MELK subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase MSK subfamily","TKL protein kinase TAK
1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","STE20 family","G protein-coupled rec
eptor kinases (GRKs)","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Cyclin-dependent kinase (CD
K) family","CAMK-like (CAMKL) family","Death-associated kinase (DAPK) family","CLK family","DMPK family","TKL: Tyrosine kinase-like","Protein kinase A (PKA) family","CAMK1 family","CAMK2 family","Prot
ein kinase D (PKD) family","IKK family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","MSN subfamily","GRK4 subfamily","GSK subfamily","Aurora kinase (Aur) family","Dyrk1 
subfamily","CDK8 subfamily","AMPK subfamily","TAO subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","PAKB subfamily","Abl family","Janus kinase (JakA) family","Type XIV RTKs: RET","Sr
c family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family",
"Ack family","Chromatin modifying enzymes","Nuclear hormone receptors",Atypical,"3.5.1.- Histone deacetylases (HDACs)","Lipid modifying kinases","1H. Liver X receptor-like receptors","STE11 family","D
CAMKL family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Protein kinase C (PKC) family","Vaccina related kinase (VRK) family","STE7 family","RIO family","1-phosphatidylinositol 4-k
inase family","CASK family","SRPK family","MAST family","Mitogen-activated protein kinases (MAP kinases)","Phosphorylase kinase (PHK) family","Protein kinase G (PKG) family","Myosin Light Chain Kinase
 (MLCK) family","Opsin/rhodopsin kinases","RSK subfamily","MKN subfamily","Eta subfamily","Polo-like kinase (PLK) family","STE20 subfamily","Receptor serine/threonine kinase (RSTK) family","CDK7 subfa
mily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TTK family","RAF family","YSK subfamily","Receptor interacting protein kinase (RIPK) family","RIO1 subfamily","Numb-associated kina
se (NAK) family","KHS subfamily","NKF1 family","Unc-51-like kinase (ULK) family","Casein kinase 2 (CK2) family","MARK subfamily","RIO3 subfamily","FRAY subfamily","JNK subfamily","GEK subfamily","IRE 
family","HIPK subfamily","RIO2 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","NAK family","NuaK subfamily","QIK subfamily","MELK subfamily","Dyrk2 subfamily","MSK subfamily","Mix
ed Lineage Kinase (MLK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases","Type XIII RTKs: Ephrin re
ceptor family","TAK1 subfamily"}

> <pathway_reactome>
{"Immune System",Disease,"Cell Cycle","Developmental Biology","Cellular responses to external stimuli","Signal Transduction","Gene expression (Transcription)","Programmed Cell Death","Neuronal System"
,Metabolism,"Innate Immune System","Infectious disease",Mitotic,"Nervous system development","Cellular responses to stress","Signaling by GPCR","Cytokine Signaling in Immune system","Diseases of signa
l transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Tran
smission across Chemical Synapses","Metabolism of lipids","Toll-like Receptor Cascades","Leishmania infection","Mitotic G1 phase and G1/S transition","Axon guidance","Cellular Senescence","HIV Infecti
on","GPCR downstream signalling","SARS-CoV Infections","M Phase","Signaling by Interleukins","Signaling by FGFR in disease","Signaling by WNT in cancer","Signaling by NOTCH1 in Cancer","Signaling by N
TRKs","Generic Transcription Pathway","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by PTK6","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal t
ransmission","Sphingolipid metabolism","Toll Like Receptor 4 (TLR4) Cascade","Parasite infection","G1 Phase","RET signaling","Oxidative Stress Induced Senescence","Host Interactions of HIV factors","G
 alpha (q) signalling events","SARS-CoV-1 Infection","Mitotic Metaphase and Anaphase","Interleukin-2 family signaling","Signaling by FGFR1 in disease","Signaling by AMER1 mutants","Signaling by NOTCH1
 HD+PEST Domain Mutants in Cancer","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","G0 and Early G1","Caspase activation via Dependence Receptors in the absence of ligand","Semaphorin
 interactions","PTK6 promotes HIF1A stabilization","Signaling by ROBO receptors","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Signaling by NTRK3 (TRKC)","Sphingolipid de n
ovo biosynthesis","MyD88-independent TLR4 cascade","Leishmania phagocytosis","Cyclin D associated events in G1","The role of Nef in HIV-1 replication and disease pathogenesis","SARS-CoV-1 Genome Repli
cation and Transcription","Mitotic Anaphase","Interleukin-15 signaling","FGFR1 mutant receptor activation","Truncations of AMER1 destabilize the destruction complex","Constitutive Signaling by NOTCH1 
HD+PEST Domain Mutants","Activation of TRKA receptors","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Activation of RAC1","Centrosome maturation","Post NMDA receptor activation events
","Activated NTRK3 signals through PI3K","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin ad
apters","Replication of the SARS-CoV-1 genome","Separation of Sister Chromatids","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","Regulation of TP53 Activity through 
Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosom
es","Ras activation upon Ca2+ influx through NMDA receptor","Metabolism of RNA","Vesicle-mediated transport","Muscle contraction","Metabolism of proteins",Autophagy,"Signaling by TGFB family members",
"rRNA processing","Signaling by Hedgehog","Membrane Trafficking","Cardiac conduction","Unfolded Protein Response (UPR)",Macroautophagy,"Post-translational protein modification","Metabolism of carbohyd
rates","MAPK family signaling cascades","Signaling by Rho GTPases","Signaling by KIT in disease","Interferon Signaling","Fcgamma receptor (FCGR) dependent phagocytosis","Signaling by BMP","Apoptotic e
xecution phase","rRNA processing in the nucleus and cytosol","Phospholipid metabolism","Hedgehog 'on' state","trans-Golgi Network Vesicle Budding","Ion homeostasis","IRE1alpha activates chaperones","S
elective autophagy",SUMOylation,"Glycogen metabolism","Clathrin-mediated endocytosis","MAPK1/MAPK3 signaling","RHO GTPase Effectors","G alpha (i) signalling events","Drug resistance of KIT mutants","A
ntiviral mechanism by IFN-stimulated genes","Role of phospholipids in phagocytosis","Interferon alpha/beta signaling","HIV Life Cycle","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Cascade","Apoptot
ic cleavage of cellular proteins","Major pathway of rRNA processing in the nucleolus and cytosol","Transcriptional regulation by RUNX2","PI Metabolism","Golgi Associated Vesicle Biogenesis","EPH-Ephri
n signaling",Mitophagy,"SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 2 (TLR2) Cascade","Glycogen breakdown (glycogenolysis)","Cargo recognition for clathrin-mediated endocytosis","In
terleukin-1 family signaling","RAF/MAP kinase cascade","Leishmania parasite growth and survival","L1CAM interactions","RHO GTPases activate PAKs","Visual phototransduction","Dasatinib-resistant KIT mu
tants","ISG15 antiviral mechanism","Regulation of IFNA signaling","Late Phase of HIV Life Cycle","Nuclear Envelope Breakdown","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","RUNX2 r
egulates bone development","Synthesis of PIPs at the Golgi membrane","Assembly and cell surface presentation of NMDA receptors","EPHB-mediated forward signaling","Receptor Mediated Mitophagy","EPHA-me
diated growth cone collapse","SUMOylation of intracellular receptors","Toll Like Receptor TLR6:TLR2 Cascade","Interleukin-1 signaling","RAS processing","Anti-inflammatory response favouring Leishmania
 parasite infection","Recycling pathway of L1","The phototransduction cascade","Nuclear Envelope (NE) Reassembly","Transcription of the HIV genome","Activation of NIMA Kinases NEK9",NEK6,NEK7,"MAP kin
ase activation","Prolonged ERK activation events","RUNX2 regulates osteoblast differentiation","Activation of RAC1 downstream of NMDARs","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CD163 
mediating an anti-inflammatory response","IKK complex recruitment mediated by RIP1",Inactivation,"recovery and regulation of the phototransduction cascade","RSK activation","Initiation of Nuclear Enve
lope (NE) Reformation","HIV Transcription Elongation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","ARMS-mediated activation","Frs2-mediated activation","MAPK
 targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Tat-mediated elongation of the HIV-1 tra
nscript","Activation of the AP-1 family of transcription factors","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{JAK1,JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{AB01565782_02,AB0156578202,AB01565782-02,"AB01565782 02",Q7383611,Ruxolitinib,941678-49-5,941678495,"941678 49 5",INCB018424,"Ruxolitinib (INCB018424)",INCB-018424,"INCB 018424",UNII-82S8X8XX8H,UNII8
2S8X8XX8H,"UNII 82S8X8XX8H","Ruxolitinib free base",82S8X8XX8H,INC424,"INCB018424 (Ruxolitinib)",CHEBI:66919,(R)-ruxolitinib,(R)ruxolitinib,"(R) ruxolitinib",C17H,T6156,T1829,S1378,SY-INCB018424,S-Rux
olitinib,(R)-Ruxolitinib,ruxolitinib,"INCB018424  (Ruxolitinib)"}

> <pdid>
PD003235

> <targets>
{JAK1,JAK2,JAK,Apoptosis,Autophagy,Mitophagy}

> <classes>
{Apoptosis,Autophagy,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{25126798}

$$$$
CCI_2022
  SciTegic11012413012D

 41 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7905   -6.0097    0.0000 C   0  0
   -7.7860   -7.5106    0.0000 N   0  0
   -9.0812   -8.2672    0.0000 C   0  0
   -9.0737   -9.7672    0.0000 C   0  0
   -7.7708  -10.5106    0.0000 C   0  0
   -6.4756   -9.7541    0.0000 C   0  0
   -6.4832   -8.2541    0.0000 C   0  0
   -7.7633  -12.0114    0.0000 C   0  0
   -8.9711  -12.8792    0.0000 N   0  0
   -8.4981  -14.3027    0.0000 N   0  0
   -6.9981  -14.2928    0.0000 C   0  0
   -6.5441  -12.8631    0.0000 N   0  0
   -6.1079  -15.5010    0.0000 C   0  0
   -6.6030  -16.9117    0.0000 C   0  0
   -5.6250  -18.0490    0.0000 C   0  0
   -4.1510  -17.7706    0.0000 C   0  0
   -3.6551  -16.3549    0.0000 C   0  0
   -4.6332  -15.2176    0.0000 N   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 12 31  1  0
 31 32  2  0
 32  9  1  0
  8 33  2  0
 33 34  1  0
 34 35  2  0
 35  2  1  0
 35  6  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
31770

> <plate>
HYCPK24643

> <well>
F22

> <supplier_cmpd_name>
Akt1 and Akt2-IN-1

> <ctcr_id>
15533

> <supplier_cmpd_id>
HY-50862

> <smiles>
O=C1NC=Cc2nc(c3ccc(CN4CCC(CC4)c5n[nH]c(n5)c6ccccn6)cc3)c(cc12)c7ccccc7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50862,"Akt1 and Akt2-IN-1","Akt1 and Akt2-IN-1"}

> <pdid>
PD100968

> <targets>
{Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
   12.8797   -4.8851    0.0000 E   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7816  -12.0187    0.0000 C   0  0
    9.0806  -12.7688    0.0000 C   0  0
   10.3797  -12.0188    0.0000 C   0  0
   10.3797  -10.5188    0.0000 N   0  0
    9.0807   -9.7688    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
A    1
E
M  END
> <name>
CCI_2022

> <id>
31771

> <plate>
HYCPK24641

> <well>
M19

> <supplier_cmpd_name>
(E)-Daporinad

> <ctcr_id>
16131

> <supplier_cmpd_id>
HY-50876

> <smiles>
['E'].O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FK866,APO866,HY-50876,(E)-Daporinad,(E)-Daporinad}

> <pdid>
PD003411

> <targets>
{Autophagy,NAMPT}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    0.4512   -8.1382    0.0000 C   0  0
   -0.9618   -8.6416    0.0000 C   0  0  1  0  0  0
   -2.1046   -7.6686    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 S   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 N   0  0
   -5.2649   -4.1084    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -7.7884   -1.5181    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2321  -10.1179    0.0000 C   0  0
   -0.0881  -11.0881    0.0000 C   0  0
   -0.3562  -12.5639    0.0000 C   0  0
   -1.7683  -13.0697    0.0000 C   0  0
   -2.9124  -12.0996    0.0000 C   0  0
   -2.6443  -10.6237    0.0000 C   0  0
   -3.7890   -9.6531    0.0000 C   0  0
   -5.2015  -10.1580    0.0000 F   0  0
   -3.5205   -8.1774    0.0000 F   0  0
   -4.9327   -8.6825    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
 18 27  1  0
 27 28  2  0
 28 12  1  0
 28 15  1  0
  2 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
31772

> <plate>
HYCPK24638

> <well>
D13

> <supplier_cmpd_name>
GSK461364

> <ctcr_id>
7191

> <supplier_cmpd_id>
HY-50877

> <smiles>
C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F

> <pd_targets>
{PRKD3,CSNK2A2,PIK3CG,BRSK2,MAP3K19,NIM1K,RPS6KA3,PLK3,IRAK1,FLT3,ROCK1,PIK3CB,PKN2,MERTK,IRAK3,RPS6KA6,NUAK2,RIOK1,DAPK1,STK10,DAPK3,CSNK2A1,NEK2,PIK3C2B,GRK4,PLK2,DAPK2,MAP3K9,GRK7,CAMK2D,KIT,PIP5K1
A,PRKCI,NEK5,RPS6KA4,ULK2,NEK9,PIM3,TAOK3,MAP3K1,RPS6KA2,CDK7,PDGFRB,PIM1,RIOK3,TIE1,NEK1,SLK,CAMK2A,MAP4K2,PIK3CD,EIF2AK4,CAMK2B,PIP4K2B,ANKK1,PLK1,PIP5K1C,CAMK2G,SRPK3,BMP2K,PRKCD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","TK protein kinase
 group","Atypical protein kinase group","CMGC protein kinase group","CAMK protein kinase PKD family","Other protein kinase CK2 family","CAMK protein kinase CAMK1 family","STE protein kinase STE11 fami
ly","AGC protein kinase RSK family","Other protein kinase PLK family","TKL protein kinase IRAK family","Tyrosine protein kinase PDGFR family","AGC protein kinase DMPK family","AGC protein kinase PKN f
amily","Tyrosine protein kinase Axl family","Atypical protein kinase RIO family","CAMK protein kinase DAPK family","STE protein kinase STE20 family","Other protein kinase NEK family","AGC protein kina
se GRK family","TKL protein kinase MLK family","CAMK protein kinase CAMK2 family","AGC protein kinase PKC family","Other protein kinase ULK family","CAMK protein kinase PIM family","CMGC protein kinas
e CDK family","Tyrosine protein kinase Tie family","Other protein kinase PEK family","TKL protein kinase RIPK family","CMGC protein kinase SRPK family","Other protein kinase NAK family","CAMK protein 
kinase BRSK subfamily","CAMK protein kinase NIM1 subfamily","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase NuaK subfamily","Atypical protein kinase RIO1 su
bfamily","STE protein kinase SLK subfamily","AGC protein kinase GRK subfamily","Other protein kinase PLK2","TKL protein kinase MLK subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinas
e MSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase KHS subfamily","Other protein kinase GCN2 subfamil
y","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","St
erile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein kinase D (PKD) family","Other protein kinases",Phosphatidylino
sitol-4,"5-bisphosphate 3-kinase family","CAMK-like (CAMKL) family","STE20 family","RSK family","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","DMPK family","Protein kinase N (PKN) family","RIO fam
ily","Death-associated kinase (DAPK) family","Phosphatidylinositol-4-phosphate 3-kinase family","G protein-coupled receptor kinases (GRKs)","CAMK2 family","Type I PIP kinases (1-phosphatidylinositol-4
-phosphate 5-kinase family)","Protein kinase C (PKC) family","PIM family","STE11 family","Cyclin-dependent kinase (CDK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family
)","SRPK family","Casein kinase 2 (CK2) family","BRSK subfamily","STE20 subfamily","NIM1 subfamily","RSK subfamily","Polo-like kinase (PLK) family","Interleukin-1 receptor-associated kinase (IRAK) fam
ily","Receptor tyrosine kinases (RTKs)","Rho kinase","NuaK subfamily","RIO1 subfamily","SLK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","GRK4 subfamily","Mixed Lineage Kin
ase (MLK) family","Opsin/rhodopsin kinases","Iota subfamily","MSK subfamily","Unc-51-like kinase (ULK) family","TAO subfamily","CDK7 subfamily","RIO3 subfamily","KHS subfamily","PEK family","Receptor 
interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Delta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) r
eceptor family","MLK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","GCN2 subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","Developmental Biology",Hemostasis,"Neuronal System","Metabolism of RNA","Programmed Cell Death","Cell Cycle",Diseas
e,"Cellular responses to external stimuli","Metabolism of lipids","RNA Polymerase II Transcription","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signal
ing by Rho GTPases","Cell surface interactions at the vascular wall","Transmission across Chemical Synapses","rRNA processing",Apoptosis,Mitotic,"Signaling by GPCR","Infectious disease","Diseases of s
ignal transduction by growth factor receptors and second messengers","Death Receptor Signalling","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Cellular response
s to stress","Sphingolipid metabolism","Generic Transcription Pathway","Phospholipid metabolism","Toll-like Receptor Cascades","Signaling by Insulin receptor","Axon guidance","RHO GTPase Effectors","N
eurotransmitter receptors and postsynaptic signal transmission","rRNA processing in the nucleus and cytosol","Caspase activation via extrinsic apoptotic signalling pathway","Neutrophil degranulation",
"Regulation of mitotic cell cycle","GPCR downstream signalling","Leishmania infection","Signaling by KIT in disease","p75 NTR receptor-mediated signalling","M Phase","HIV Infection","PIP3 activates AK
T signaling","FLT3 signaling in disease","Signaling by Interleukins","Response of EIF2AK4 (GCN2) to amino acid deficiency","Mitotic G2-G2/M phases","DAG and IP3 signaling","Sphingolipid de novo biosyn
thesis","Transcriptional Regulation by TP53","PI Metabolism","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Semaphorin interactions","RHO GTPases activate PKNs","Toll Lik
e Receptor 2 (TLR2) Cascade","Activation of NMDA receptors and postsynaptic events","Major pathway of rRNA processing in the nucleolus and cytosol","Caspase activation via Dependence Receptors in the 
absence of ligand","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Leishmania parasite growth and survival","Drug resistance of KIT mutants","p75NTR signals via NF
-kB","L1CAM interactions","Mitotic Prophase","HIV Life Cycle","Negative regulation of the PI3K/AKT network","Signaling by FLT3 ITD and TKD mutants",Interleukin-3,"Interleukin-5 and GM-CSF signaling","
G2/M Transition","CaM pathway","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Sema4D in semaphorin sig
naling","Toll Like Receptor TLR6:TLR2 Cascade","Post NMDA receptor activation events","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","Anti-in
flammatory response favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants","p75NTR recruits signalling complexes","Recycling pathway of L1","Nuclear Envelope Breakdown","Late Phase
 of HIV Life Cycle",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","STAT5 activation downstream of FLT3 ITD mutants","Interleukin receptor SHC signaling","Centrosome maturation","SEMA3A-Plexin repul
sion signaling by inhibiting Integrin adhesion","Calmodulin induced events","Regulation of TP53 Activity through Phosphorylation","MAP kinase activation","PI3K Cascade","Sema4D induced cell migration 
and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","APC/C:Cdc20 mediated degradation o
f mitotic proteins","The phototransduction cascade","CD163 mediating an anti-inflammatory response","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Transcription of the HIV genome","Regulation of TP53 Ac
tivity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 
MAPK activation","RSK activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransducti
on cascade","Ras activation upon Ca2+ influx through NMDA receptor","HIV Transcription Elongation","PI5P Regulates TP53 Acetylation","Loss of Nlp from mitotic centrosomes","CREB phosphorylation","APC-
Cdc20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{GSK461364,929095-18-1,929095181,GSK-461364,"GSK 461364",GSK-461364A,GSK461364A,UNII-8QO27TK6Q4,UNII8QO27TK6Q4,8QO27TK6Q4,CHEMBL1908394,cc-630,cc630,SCHEMBL310080,GTPL5684,C27H28F3N5O2S,CHEBI:91333,DT
XSID60239197,BCP01720,EX-A1728,EXA1728,ABP000820,ANW-57776,ANW57776,BDBM50355500,MFCD12755419,NSC7,S2193}

> <pdid>
PD003618

> <targets>
{PLK}

> <classes>
{}

> <pubchem_cids>
{15983966}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   11.5956    2.6505    0.0000 Cl  0  0
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -3.5831    8.7781    0.0000 N   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 Cl  0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    7.7985   -1.4844    0.0000 C   0  0
    9.0949   -0.7299    0.0000 F   0  0
    6.4969   -0.7388    0.0000 C   0  0
    6.4918    0.7612    0.0000 Cl  0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
31773

> <plate>
HYCPK24639

> <well>
A13

> <supplier_cmpd_name>
Crizotinib (hydrochloride)

> <ctcr_id>
16061

> <supplier_cmpd_id>
HY-50878A

> <smiles>
Cl.C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PF-02341066 hydrochloride",HY-50878A,"Crizotinib (hydrochloride)","Crizotinib (hydrochloride)"}

> <pdid>
PD003326

> <targets>
{c-Met,ALK,Autophagy,c-Met/HGFR,ROS}

> <classes>
{Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.0008   -6.0031    0.0000 C   0  0
    1.2995   -5.2553    0.0000 O   0  0
   -0.0029   -7.5039    0.0000 N   0  0
    1.2953   -8.2570    0.0000 C   0  0
    1.2954   -9.7570    0.0000 C   0  0
    2.5944  -10.5070    0.0000 C   0  0
    3.8934   -9.7571    0.0000 C   0  0
    5.1947  -10.5048    0.0000 C   0  0
    6.4934   -9.7526    0.0000 C   0  0
    7.7947  -10.5003    0.0000 N   0  0
    9.0938   -9.7504    0.0000 C   0  0
   10.3928  -10.5004    0.0000 C   0  0
   10.3929  -12.0004    0.0000 C   0  0
   11.6919  -12.7504    0.0000 C   0  0
   11.6919  -14.2504    0.0000 C   0  0
   12.9932  -14.9981    0.0000 O   0  0
   14.2912  -14.2463    0.0000 C   0  0
   10.3929  -15.0004    0.0000 C   0  0
   10.3898  -16.5012    0.0000 O   0  0
    9.0897  -17.2494    0.0000 C   0  0
    9.0938  -14.2504    0.0000 C   0  0
    9.0938  -12.7504    0.0000 C   0  0
    7.7948  -12.0004    0.0000 C   0  0
    3.8935   -8.2571    0.0000 C   0  0
    2.5944   -7.5070    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 27  1  0
 36 37  1  0
 37 24  1  0
 21 38  1  0
 38 39  2  0
 39 18  1  0
 14 40  2  0
 40 10  1  0
 40 41  1  0
 41 42  1  0
 42  3  1  0
 42  7  2  0
M  END
> <name>
CCI_2022

> <id>
31774

> <plate>
HYCPK24644

> <well>
O17

> <supplier_cmpd_name>
Elacridar

> <ctcr_id>
7634

> <supplier_cmpd_id>
HY-50879

> <smiles>
COc1cccc2C(=O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)c3Nc12

> <pd_targets>
{ABCB1,ABCG2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCB subfamily","ABCG subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCB subfamily","ABCG subfamily"}

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Abacavir transmembrane transport"}

> <broad_targets>
{ABCB1}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{Elacridar,143664-11-3,143664113,GF120918,"Elacridar (GF120918)",GF-120918,UNII-N488540F94,UNIIN488540F94,"GF 120918",CHEMBL396298,MFCD00912604,N488540F94,"Elacridar (INN)",GF-120918A,GF120918A,GG918,
"GG 918",BARIUMMETHACRYLATE,"Elacridar; GF120918",MLS006010053,SCHEMBL536983,Ela,T2657,nan}

> <pdid>
PD008694

> <targets>
{BCRP Inhibitor,BCRP,P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{119373}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   11.7214   -8.3312    0.0000 Cl  0  0
   10.6047   -7.3297    0.0000 C   0  0
    9.1381   -7.6443    0.0000 S   0  0
    8.4074   -6.3490    0.0000 C   0  0
    9.3872   -5.2301    0.0000 C   0  0
   10.7587   -5.8376    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    6.0333   -7.4056    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
31775

> <plate>
HYCPK24633

> <well>
E20

> <supplier_cmpd_name>
Rivaroxaban

> <ctcr_id>
1853

> <supplier_cmpd_id>
HY-50903

> <smiles>
Clc1sc(cc1)C(=O)NCC2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O

> <pd_targets>
{F10,ST14}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Developmental Biology","Diseases of hemostasis",Keratinization,"Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Formation of the cornified envelope","Defective
 factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
{F10}

> <broad_moa>
{"coagulation factor inhibitor"}

> <synonyms>
{482306-32-1,482306321,Rivaroxaban-d4,Rivaroxaband4,"Rivaroxaban (Xarelto)",R-Rivaroxaban,RRivaroxaban,DSSTox_CID_31512,DSSToxCID31512,DSSTox-CID-31512,"DSSTox CID 31512",DSSTox_RID_97397,DSSToxRID973
97,DSSTox-RID-97397,"DSSTox RID 97397",DSSTox_GSID_57723,DSSToxGSID57723,DSSTox-GSID-57723,"DSSTox GSID 57723",SCHEMBL77766,cc-309,cc309,THI092,CHEMBL3183768,DTXSID3057723,DTXSID90424135,HMS3651D14,HM
S3750A17,BCP00165,Tox21_113938,Tox21113938,Tox21-113938,"Tox21 113938",ANW-43516,ANW43516,CR0024,s,T1184,S3002,Rivaroxaban}

> <pdid>
PD004365

> <targets>
{Factor Xa}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6433119}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    9.4342   -9.8030    0.0000 C   0  0
    8.6883   -8.5016    0.0000 N   0  0
    9.4424   -7.2050    0.0000 C   0  0
    8.6966   -5.9036    0.0000 C   0  0
    7.1965   -5.8987    0.0000 N   0  0
    6.4425   -7.1955    0.0000 C   0  0
    7.1883   -8.4969    0.0000 C   0  0
    6.4482   -4.5978    0.0000 C   0  0
    7.2003   -3.3000    0.0000 C   0  0
    6.4523   -1.9997    0.0000 C   0  0
    4.9523   -1.9974    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2003   -3.2952    0.0000 C   0  0
    4.9482   -4.5954    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 F   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16  8  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
 27 28  2  0
 28 17  1  0
 28 29  1  0
M  END
> <name>
CCI_2022

> <id>
31776

> <plate>
HYCPK24639

> <well>
C13

> <supplier_cmpd_name>
Dovitinib

> <ctcr_id>
4809

> <supplier_cmpd_id>
HY-50905

> <smiles>
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5nc4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dovitinib,405169-16-6,405169166,"405169 16 6",CHIR-258,CHIR258,"CHIR 258",TKI-258,TKI258,"TKI 258","Dovitinib (TKI-258, CHIR-258)","Dovitinib (TKI258, CHIR258)","Dovitinib (TKI 258, CHIR 258)","Chir 
258","Dovitinib free base",CHEMBL522892,UNII-I35H5,UNIII35H5,SY-CHIR-258,S1018,"CHIR-258 (TKI258, Dovitinib)","Dovitinib (TKI-258) Dilactic Acid"}

> <pdid>

> <targets>
{Flt,FGFR,Multi Kinase Inhibitors (c-Kit,VEGFR,c-Kit,FMS,FLT3,VEGFR),PDGFR}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{135398510}

$$$$
CCI_2022
  SciTegic11012413012D

 56 61  0  0  1  0            999 V2000
    9.0926   -3.7747    0.0000 C   0  0
    7.7959   -3.0206    0.0000 N   0  0
    7.8011   -1.5206    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8912   -8.2640    0.0000 N   0  3
    2.5909   -7.5163    0.0000 O   0  5
    3.8934   -9.7640    0.0000 O   0  0
    9.0873   -8.2614    0.0000 S   0  0
    9.0868   -9.7614    0.0000 O   0  0
   10.3859   -9.0121    0.0000 O   0  0
   10.3875   -7.5119    0.0000 N   0  0
   11.6872   -8.2623    0.0000 C   0  0
   11.6867   -9.7623    0.0000 O   0  0
   12.9875   -7.5128    0.0000 C   0  0
   14.2876   -8.2609    0.0000 C   0  0
   15.5856   -7.5091    0.0000 C   0  0
   15.5836   -6.0091    0.0000 C   0  0
   14.2835   -5.2609    0.0000 C   0  0
   12.9855   -6.0127    0.0000 C   0  0
   16.8822   -5.2570    0.0000 N   0  0
   18.1836   -6.0031    0.0000 C   0  0
   19.4804   -5.2492    0.0000 C   0  0
   19.4760   -3.7492    0.0000 N   0  0
   18.1747   -3.0031    0.0000 C   0  0
   16.8779   -3.7569    0.0000 C   0  0
   20.7719   -2.9923    0.0000 C   0  0
   20.7653   -1.4915    0.0000 C   0  0
   19.4615   -0.7497    0.0000 C   0  0
   19.4519    0.7502    0.0000 C   0  0
   20.7461    1.5086    0.0000 C   0  0
   22.0499    0.7669    0.0000 C   0  0
   22.0595   -0.7331    0.0000 C   0  0
   23.3640   -1.4750    0.0000 C   0  0
   23.3761   -2.9751    0.0000 C   0  0
   24.6811   -3.7146    0.0000 C   0  0
   25.9741   -2.9542    0.0000 C   0  0
   27.2791   -3.6938    0.0000 Cl  0  0
   25.9621   -1.4543    0.0000 C   0  0
   24.6571   -0.7147    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 50  1  0
M  CHG  2  22   1  23  -1
M  END
> <name>
CCI_2022

> <id>
31777

> <plate>
HYCPK24641

> <well>
B11

> <supplier_cmpd_name>
ABT-737

> <ctcr_id>
4034

> <supplier_cmpd_id>
HY-50907

> <smiles>
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6

> <pd_targets>
{BCL2L1,BCL2L2,MCL1,BCL2,BAK1,BBC3,BAX,BID,BAD,BCL2L11}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{Disease,"Immune System","Programmed Cell Death","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Innate Immune System",Apoptos
is,"FLT3 signaling in disease","Signaling by Interleukins","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Intrinsic Pathway for Apoptosis","Signaling b
y FLT3 ITD and TKD mutants","Interleukin-4 and Interleukin-13 signaling",Inflammasomes,"Activation of BH3-only proteins","STAT5 activation downstream of FLT3 ITD mutants","The NLRP1 inflammasome","Act
ivation of BAD and translocation to mitochondria"}

> <broad_targets>
{BCL2,BCL2L1,BCL2L2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{BT73,ABT-737,ABT737,852808-04-9,852808049,"ABT 737",UNII-Z5NFR173NV,UNIIZ5NFR173NV,Z5NFR173NV,CHEMBL376408,C42H45ClN6O5S2,2yxj,PubChem20162,N3C,cc-242,cc242,SCHEMBL158942,GTPL8320,QCR-51,QCR51,DTXSID
7042641,"N-Benylpiperazine derivative, 2","NBenylpiperazine derivative, 2",BDBM21447,CHEBI:47575,AOB2880,EX-A056,EXA056,SYN1001,AB,11501}

> <pdid>
PD003415

> <targets>
{"BCL2 FAMILY"}

> <classes>
{}

> <pubchem_cids>
{11228183}

$$$$
CCI_2022
  SciTegic11012413012D

 73 76  0  0  0  0            999 V2000
  -10.7377    1.1027    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    6.2500   -5.8600    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    3.4300    0.8000    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    0.8000    1.1200    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -8.4778    1.8763    0.0000 O   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    1.5337    5.1698    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    3.5827    8.5707    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    6.6527    6.0529    0.0000 O   0  0
    6.9056    4.5744    0.0000 C   0  0
    6.1416    9.0153    0.0000 O   0  0
    5.8843   10.4939    0.0000 C   0  0
    4.4758   11.0097    0.0000 O   0  0
    7.0356   11.4568    0.0000 C   0  0
    8.1867   12.4185    0.0000 C   0  0
    6.7783   12.9354    0.0000 C   0  0
    7.9290   13.8977    0.0000 O   0  0
    8.4448   10.9407    0.0000 C   0  0
    9.5964   11.9019    0.0000 O   0  0
    3.8662    2.2352    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    4.0182   -3.2790    0.0000 O   0  0
    3.1659   -2.0447    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41  2  1  0
 41 42  1  0
 42  5  1  0
 41 43  1  0
 27 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 53 54  1  0
 50 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 58 62  1  0
 62 63  1  0
 23 64  1  0
 21 65  1  0
 20 66  1  0
 19 67  1  0
 67 68  1  0
 16 69  1  0
 14 70  1  0
  8 71  1  0
  7 72  1  0
 72 73  1  0
M  END
> <name>
CCI_2022

> <id>
31778

> <plate>
HYCPK24643

> <well>
A19

> <supplier_cmpd_name>
Temsirolimus

> <ctcr_id>
4859

> <supplier_cmpd_id>
HY-50910

> <smiles>
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC

> <pd_targets>
{MTOR,ABCC2,ABCC3,ABCC4,ABCB11,FKBP1A}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Primary active transporter",Isomerase,"Protein Kinase","ATP-binding cassette","Atypical protein kinase group","ABCC subfamily","ABCB subfamily","Atypical protein kinase PIK
K family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Peptidyl-prolyl cis/trans isomerases",Atypical,"ABCC subfamily","ABCB subfamily","Phosphatidyl inositol 3' kinas
e-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,Hemostasis,"RNA Polymerase II Transcription","Disorders of transmembrane transporters","Metabolism of lipids","Platelet activation","signaling and
 aggregation","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","ABC transporter disorders","Metabolism of steroids","Response to eleva
ted platelet cytosolic Ca2+","Signaling by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Defective ABCC2 causes DJS","Bile acid and bile salt metabolism","Platelet degranu
lation","Loss of Function of TGFBR1 in Cancer","Regulation of TP53 Activity","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","TGFBR1 LBD Mutants in Cancer","Regulation of 
TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{Temsirolimus,162635-04-3,162635043,"162635 04 3",LSM-4295,LSM4295,"LSM 4295",FT-0674847,FT0674847,"FT 0674847",Q27165485,TEMSIROLIMUS}

> <pdid>
PD003551

> <targets>
{mTOR}

> <classes>
{}

> <pubchem_cids>
{148191}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.6529    1.1556    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.0788   -1.3780    0.0000 C   0  0
    4.1703    0.3856    0.0000 O   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -2.0840   -1.8307    0.0000 C   0  0
   -2.6720    0.7451    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2135   -2.9844    0.0000 N   0  0
    0.0000   -3.8661    0.0000 C   0  0
   -0.1560   -5.3568    0.0000 C   0  0
   -1.5264   -5.9669    0.0000 C   0  0
   -2.7399   -5.0853    0.0000 C   0  0
   -2.5831   -3.5935    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -0.0031    3.2314    0.0000 C   0  0
    1.2947    3.9836    0.0000 O   0  0
   -1.3039    3.9799    0.0000 C   0  0
   -1.3092    5.4799    0.0000 C   0  0
   -2.6108    6.2255    0.0000 C   0  0
   -3.9072    5.4710    0.0000 C   0  0
   -5.2088    6.2165    0.0000 F   0  0
   -3.9020    3.9710    0.0000 C   0  0
   -5.1985    3.2165    0.0000 F   0  0
   -2.6004    3.2255    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15  7  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 22 17  1  0
  9 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
M  END
> <name>
CCI_2022

> <id>
31779

> <plate>
HYCPK24641

> <well>
B17

> <supplier_cmpd_name>
Turofexorate isopropyl

> <ctcr_id>
6406

> <supplier_cmpd_id>
HY-50911

> <smiles>
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4

> <pd_targets>
{PGR,AR,NR3C1,NR1H4,ESR1,NR3C2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfam
ily 1 group H","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor 
subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","1H. Liver X receptor-like receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids",SUMOylation,"Generic Transcrip
tion Pathway","Metabolism of steroids","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Bile acid and bile salt metabolism","Transcripti
onal regulation by RUNX1","SUMOylation of intracellular receptors","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of bil
e acids and bile salts","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{NR1H4}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{629664-81-9,629664819,"Turofexorate isopropyl",WAY-362450,WAY362450,XL335,"Turofexorate Isopropyl (XL335)",FXR-450,FXR450,"WAY 362450","FXR 450",UNII-S6KDM312I5,UNIIS6KDM312I5,"XL 335",S6KDM312I5,XL-
335,"WAY-362450; XL335; FXR-450","WAY362450; XL335; FXR450","Turofexorate isopropyl (USAN:INN)",33Y,MLS006011,T6053,1749,S2694,"Turofexorate Isopropyl"}

> <pdid>
PD003423

> <targets>
{FXR,Autophagy}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10026128}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
31780

> <plate>
HYCPK24642

> <well>
E13

> <supplier_cmpd_name>
Tacedinaline

> <ctcr_id>
415

> <supplier_cmpd_id>
HY-50934

> <smiles>
CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N

> <pd_targets>
{HDAC1,HDAC3,HDAC2,HDAC10,HDAC11,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 bindin
g ability to the NCoR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Tacedinaline,112522-64-2,112522642,ci-994,ci994,4-acetamido-N-(2-aminophenyl)benzamide,4acetamidoN(2aminophenyl)benzamide,Acetyldinaline,"CI 994",4-acetylamino-N-(2'-aminophenyl)benzamide,4acetylamin
oN(2'aminophenyl)benzamide,"CI994 (Tacedinaline)",Tacedinalina,"Goe 5549",Goe-5549,Goe5549,"PD 123654",N-acetyldinaline,Nacetyldinaline,PD-123654,PD123654,T1888,S2818,CI994}

> <pdid>
PD003432

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2746}

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9652   -6.0432    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.2769   -0.7892    0.0000 N   0  0
  -14.2770    0.7108    0.0000 C   0  0
  -12.9780    1.4608    0.0000 C   0  0
  -11.6789    0.7109    0.0000 C   0  0
  -11.6789   -0.7891    0.0000 N   0  0
  -10.3792    1.4613    0.0000 C   0  0
  -10.3768    2.9613    0.0000 C   0  0
   -9.0766    3.7093    0.0000 C   0  0
   -7.7787    2.9573    0.0000 C   0  0
   -7.7811    1.4573    0.0000 N   0  0
   -9.0813    0.7093    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
    6.3987    0.3329    0.0000 C   0  0
    6.3987   -1.1671    0.0000 S   0  0
    6.3987   -2.6671    0.0000 O   0  0
    5.0994   -1.9167    0.0000 O   0  0
    7.6980   -1.9167    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 23 37  2  0
 37 18  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 39 42  2  0
M  END
> <name>
CCI_2022

> <id>
31781

> <plate>
HYCPK24639

> <well>
G10

> <supplier_cmpd_name>
Imatinib (Mesylate)

> <ctcr_id>
4225

> <supplier_cmpd_id>
HY-50946

> <smiles>
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3.C[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ABL1,CSF1R,DDR1,KIT,NTRK1,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{"Imatinib mesylate",220127-57-1,220127571,Gleevec,Glivec,"Imatinib mesilate","imatinib methanesulfonate","Imatinib Mesylate (STI571)",sti-571,sti571,"Imatinib (mesylate)",CGP-57148B,CGP57148B,"imatin
ib monomesylate","CGP 57148B","220127-57-1 (mesylate)","220127571 (mesylate)","STI 571",T1621,S1026,SAM001246622,"Imatinib Mesylate",CPD000469175}

> <pdid>
PD001319

> <targets>
{c-Kit,Autophagy,Bcr-Abl,PDGFR}

> <classes>
{Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{123596,90091706}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3532   -3.3674    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8074   -5.7196    0.0000 O   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8086   -5.7145    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  8  1  0
 21 15  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
31782

> <plate>
HYCPK24644

> <well>
B10

> <supplier_cmpd_name>
FMK

> <ctcr_id>
1867

> <supplier_cmpd_id>
HY-52101A

> <smiles>
Cc1ccc(cc1)c2c(n(CCCO)c3ncnc(N)c23)C(=O)CF

> <pd_targets>
{FYN,RPS6KA3,EPHA2,SRC,RPS6KB1,YES1,LCK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase SrcA","AGC protein kinase group","AGC protein kinase RSK family","Tyrosine prote
in kinase Eph family","AGC protein kinase RSK subfamily","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family",Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","
RSK family","RSK subfamily","Receptor tyrosine kinases (RTKs)","p70 subfamily","Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{Disease,"Infectious disease","HIV Infection","Host Interactions of HIV factors","The role of Nef in HIV-1 replication and disease pathogenesis","Nef and signal transduction","Immune System","Developm
ental Biology","Signal Transduction","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","MTOR signalling","Toll-like Receptor Cascades","Axon guidance","Signa
ling by NTRKs","mTORC1-mediated signalling","Leishmania infection","Toll Like Receptor 5 (TLR5) Cascade","EPH-Ephrin signaling","Signaling by NTRK1 (TRKA)","Leishmania parasite growth and survival","M
yD88 cascade initiated on plasma membrane","EPHA-mediated growth cone collapse","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","MAP kinase activation","Signa
lling to RAS","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAPK targets/ Nuclear events mediated by MAP kinases","
p38MAPK events","Nef Mediated CD4 Down-regulation","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{821794-92-7,821794927,FMK,CHEMBL515414,"RSK2 kinase inhibitor","FMK (covalent)","RSK inhibitor Fmk","FMK;RSK2 kinase inhibitor",GTPL9358,SCHEMBL12200837,DTXSID40349344,EX-A846,EXA846,HMS3741I07,BCP10
804,ZINC6718642,3681AH,BDBM50248765,HY-52101A,HY52101A,MFCD22417081,AKOS0273,S7064}

> <pdid>
PD012218

> <targets>
{S6 Kinase,Ribosomal S6 Kinase (RSK)}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{644243}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 N   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 O   0  0
   -1.2883   -5.2495    0.0000 N   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  8  1  0
  6 15  2  0
 15  2  1  0
M  END
> <name>
CCI_2022

> <id>
31783

> <plate>
HYCPK24639

> <well>
K16

> <supplier_cmpd_name>
Tolimidone

> <ctcr_id>
15048

> <supplier_cmpd_id>
HY-59047

> <smiles>
Cc1cccc(OC2=CNC(=O)N=C2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLR-1023,HY-59047,Tolimidone,Tolimidone}

> <pdid>
PD016510

> <targets>
{"Src Kinases",Src}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.3288    3.0429    0.0000 F   0  0
   -7.0519    0.4599    0.0000 F   0  0
   -7.9359    1.6715    0.0000 F   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4840    7.2343    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
31784

> <plate>
HYCPK24638

> <well>
M15

> <supplier_cmpd_name>
SC-560

> <ctcr_id>
12100

> <supplier_cmpd_id>
HY-59105

> <smiles>
COc1ccc(cc1)n1c(cc(n1)C(F)(F)F)c1ccc(cc1)Cl

> <pd_targets>
{THPO,PTGS1,TSHR,CYP2C9,PTGS2,PMP22,CHRM1,CYP2C19,CYP3A4,CYP1A2,HIF1A,NPSR1,BLM,NFO}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Transcription factor",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Peptide receptor (family A GPCR)","Cytochrom
e P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P4
50 family 3A","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 1A1","Ne
uropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450",Cyclooxygenase,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptor
s (muscarinic)","CYP3 family","CYP1 family","Neuropeptide S receptor"}

> <pathway_reactome>
{Hemostasis,Metabolism,Disease,"Developmental Biology","Signal Transduction","Cellular responses to external stimuli","DNA Repair","Platelet activation","signaling and aggregation","Metabolism of lipi
ds","Infectious disease","Biological oxidations","Nervous system development","Signaling by GPCR","Cellular responses to stress","DNA Double-Strand Break Repair","Platelet Aggregation (Plug Formation)
","Fatty acid metabolism","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann c
ell myelination","GPCR ligand binding","Cellular response to hypoxia","Homology Directed Repair","Arachidonic acid metabolism","Leishmania parasite growth and survival","Cytochrome P450 - arranged by 
substrate type","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infecti
on",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines pro
duction","CYP2E1 reactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Stra
nd Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{C56,SC-560,SC560,188817-13-2,188817132,5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole,5(4chlorophenyl)1(4methoxyphenyl)3(trifluoromethyl)1Hpyrazole,"SC 560",5-(4-chlorophenyl)
-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole,5(4chlorophenyl)1(4methoxyphenyl)3(trifluoromethyl)pyrazole,5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole,5(4Chlorophenyl)1(4methoxy
phenyl)3trifluoromethylpyrazole,CHEMBL26915,T4101}

> <pdid>
PD015036

> <targets>
{COX-1,COX-2,COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{4306515}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
M  END
> <name>
CCI_2022

> <id>
31785

> <plate>
HYCPK24638

> <well>
J11

> <supplier_cmpd_name>
Maleic hydrazide

> <ctcr_id>
14864

> <supplier_cmpd_id>
HY-59354

> <smiles>
O=C1NNC(=O)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-59354,"Maleic hydrazide","Maleic hydrazide"}

> <pdid>
PD157958

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6747   -6.1134    0.0000 S   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.2474   -8.7521    0.0000 S   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.5122   -8.7602    0.0000 C   0  0
    7.0051   -8.6063    0.0000 C   0  0
    7.6176   -7.2370    0.0000 O   0  0
    7.8851   -9.8211    0.0000 O   0  0
    5.1017   -6.1218    0.0000 C   0  0
    6.5271   -5.6548    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 11  1  0
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
31786

> <plate>
HYCPK24633

> <well>
G6

> <supplier_cmpd_name>
Epalrestat

> <ctcr_id>
7154

> <supplier_cmpd_id>
HY-66009

> <smiles>
CC(=C\c1ccccc1)/C=C/2SC(=S)N(CC(O)=O)C2=O

> <pd_targets>
{AKR1B1,AKR1A1,AKR1B10,SORD,CYP4A11,LMNA,MAPT,ALD,NPC1,ABCC4,ABCB11,ABCC3,ABCC2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein",Transporter,Oxidoreductase,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 4","ATP-binding cassette","Cytochrome P450 f
amily 4A","ABCC subfamily","ABCB subfamily","Cytochrome P450 4A11"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter family","CYP4 family","SLC65 NPC-type cholesterol transporters"
,"ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Transport of small molecules",Hemostasis,Disease,"Metabolism of lipids","Biological oxidations","Metabolism of vitamins and cofactors","Metabolism of carboh
ydrates",Mitotic,"Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Disorders of transmembrane transpor
ters","Metabolism of steroids","Phase II - Conjugation of compounds","Metabolism of fat-soluble vitamins","Fructose metabolism","Phase I - Functionalization of compounds","M Phase","Neurotransmitter r
eceptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Response to elevated platelet cytosolic Ca2+","ABC transporter disorders","Metabolism of steroid hormones","Glutathione c
onjugation","Retinoid metabolism and transport","Fructose biosynthesis","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic e
vents","LDL clearance","Platelet degranulation","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Pregnenolone biosynthesis",Eicosanoids,"Mitotic Anaphase","Post NMDA receptor activat
ion events","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile 
salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AKR1B1}

> <broad_moa>
{"aldose reductase inhibitor"}

> <synonyms>
{82159-09-9,82159099,Kinedak,Ono-2235,Ono2235,Epalrestatum,"Ono 2235",ONO-2,ONO2,UNII-424DV0807X,UNII424DV0807X,C15H13NO3S2,CHEMBL56337,CHEBI:31539,"5-((Z,E)-beta-Methylcinnamylidene)-4-oxo-2-thioxo-3
-thiazolidineacetic acid","5((Z,E)betaMethylcinnamylidene)4oxo2thioxo3thiazolidineacetic acid",424DV0807X,"Epalrestat (INN)","Epalrestatum (",S2035,Epalrestat}

> <pdid>
PD000498

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{1549120}

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 N   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5151    8.2330    0.0000 C   0  0
   -7.8111    7.4763    0.0000 C   0  0
   -7.8033    5.9763    0.0000 O   0  0
   -9.1150    8.2195    0.0000 N   0  0
  -10.4642    7.5938    0.0000 C   0  0
  -11.4718    8.7050    0.0000 C   0  0
  -10.7263   10.0066    0.0000 C   0  0
   -9.2580    9.6999    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
    7.6990    5.0036    0.0000 O   0  0
    7.6990    3.5036    0.0000 C   0  0
    6.3997    2.7540    0.0000 O   0  0
    8.9990    2.7536    0.0000 C   0  0
   10.2990    3.5036    0.0000 C   0  0
   10.3004    5.0044    0.0000 C   0  0
    9.0019    5.7553    0.0000 O   0  0
   11.5997    5.7540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
CCI_2022

> <id>
31787

> <plate>
HYCPK24640

> <well>
F20

> <supplier_cmpd_name>
Cinepazide (Maleate)

> <ctcr_id>
7262

> <supplier_cmpd_id>
HY-66010

> <smiles>
COc1cc(\C=C\C(=O)N2CCN(CC2)CC(=O)N3CCCC3)cc(OC)c1OC.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"cinepazide maleate",26328-04-1,26328041,"26328 04 1",Vasodistal,UNII-Y35B3VA60V,UNIIY35B3VA60V,"UNII Y35B3VA60V","Cinepazide (Maleate)","Cinepazide maleate (JAN)",Y35B3VA60V,"26328-04-1 (maleate)","
26328041 (maleate)","26328 04 1 (ma",S3045,"Cinepazide maleate"}

> <pdid>

> <targets>
{Others,Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5282458}

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    6.3933   -0.7610    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 C   0  0
   -7.8060    2.9895    0.0000 C   0  0
   -9.1074    3.7354    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
31788

> <plate>
HYCPK24640

> <well>
A20

> <supplier_cmpd_name>
Proparacaine (Hydrochloride)

> <ctcr_id>
10963

> <supplier_cmpd_id>
HY-66012

> <smiles>
Cl.CCCOc1c(N)cc(cc1)C(=O)OCCN(CC)CC

> <pd_targets>
{CYP2D6,CYP3A4,LEF,CYP1A2,SCN1A,SCN2A,SCN3A,AMPC,MAOA,SIGMAR1,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Cytochrome P450",Protease,"Voltage-gated ion channel",Hydrolase,Oxidoreductase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Metallo protease","Cyto
chrome P450 family 1","Voltage-gated sodium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P
450 3A4","Metallo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Cytochrome P450","Catecholamine turnover","Sigma receptors","Voltage-gated ion channels","CYP2 family: drug metabolising subset","CYP3 family","CYP1 fa
mily","Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,Disease,"Developmental Biology","Biological oxidations","Metabolism of lipids","Infectious disease","Nervous system development","Phase I - Functionalization of compounds","Biosynthesis of
 specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","SARS-CoV Infections","Axon guidance","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived S
PMs","Uptake and function of anthrax toxins","Amine Oxidase reactions","Potential therapeutics for SARS","L1CAM interactions",Xenobiotics,"Biosynthesis of maresins","Biogenic amines are oxidatively de
aminated to aldehydes by MAOA and MAOB","Interaction between L1 and Ankyrins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{SCN10A,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Proparacaine hydrochloride",5875-06-9,5875069,"Proparacaine Hcl","Proxymetacaine hydrochloride","2-(Diethylamino)ethyl 3-Amino-4-propoxybenzoate Hydrochloride","2(Diethylamino)ethyl 3Amino4propoxybe
nzoate Hydrochloride","Proparacaine (Hydrochloride)",MFCD00083467,UNII-U96OL57GOY,UNIIU96OL57GOY,U96OL57GOY,C1,T0222}

> <pdid>
PD009707

> <targets>
{Voltage-gated sodium channel,Apoptosis}

> <classes>
{Membrane transporter/Ion channel,Apoptosis}

> <pubchem_cids>
{517321}

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 S   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 C   0  0
   -3.0655    4.4450    0.0000 C   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
  -10.9424    1.6956    0.0000 C   0  0
  -12.4417    1.6491    0.0000 N   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -9.5233    4.3396    0.0000 C   0  0
  -11.0226    4.2941    0.0000 F   0  0
   -8.8135    5.6610    0.0000 F   0  0
  -10.3126    5.6152    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
31789

> <plate>
HYCPK24635

> <well>
G20

> <supplier_cmpd_name>
Enzalutamide

> <ctcr_id>
3700

> <supplier_cmpd_id>
HY-70002

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C2(C)C)c3ccc(C#N)c(c3)C(F)(F)F

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{Enzalutamide,915087-33-1,915087331,MDV3100,MDV-3100,"Enzalutamide (MDV3100)","MDV 3100",XTANDI,"MDV3100 (Enzalutamide)",UNII-93T0T9GKNU,UNII93T0T9GKNU,"MDV3100 Enzalutamide",93T0T9GKNU,CHEBI:68534,"E
nzalutamide (USAN:INN)",Enzalutamid,"Xtandi (TN)",144333,T6002,755605,S1250}

> <pdid>
PD004101

> <targets>
{Androgen Receptor,P450,Autophagy}

> <classes>
{Androgen Receptor Inhibitor,Endocrinology & Hormones,Autophagy,Others}

> <pubchem_cids>
{15951529}

$$$$
CCI_2022
  SciTegic11012413012D

 29 34  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7879   -3.6507    0.0000 N   0  0
    8.8048   -4.7373    0.0000 C   0  0
   10.1533   -4.0803    0.0000 N   0  0
    9.9451   -2.5957    0.0000 C   0  0
   10.9098   -1.4470    0.0000 C   0  0
   10.3974   -0.0373    0.0000 C   0  0
    8.9203    0.2239    0.0000 C   0  0
    7.9556   -0.9247    0.0000 C   0  0
    8.4680   -2.3345    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
M  END
> <name>
CCI_2022

> <id>
31790

> <plate>
HYCPK24633

> <well>
L18

> <supplier_cmpd_name>
Galeterone

> <ctcr_id>
5036

> <supplier_cmpd_id>
HY-70006

> <smiles>
CC12CCC(O)CC1=CCC3C2CCC4(C)C3CC=C4n5cnc6ccccc56

> <pd_targets>
{CYP17A1,CYP21A2,AR}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 17","Cytochrome P450 family 17A","Cytochrome P450 17A1","Transcription factor","Nuclear receptor","Cytochrome P450 family 21","Nuclear hormone recepto
r subfamily 3","Cytochrome P450 family 21A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 21A2","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families",Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Androgen biosynthesis","Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transc
ription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX2","Endogenous sterols","RUNX2 reg
ulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR,CYP17A1}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{SCHEMBL17556245,FT-0774426,FT0774426,T6509,S2803,Galeterone}

> <pdid>
PD010565

> <targets>
{"P450 (e.g. CYP17)","Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{72962446}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7879   -3.6507    0.0000 C   0  0
    8.3435   -2.2630    0.0000 C   0  0
    9.8283   -2.0504    0.0000 C   0  0
   10.7548   -3.2301    0.0000 C   0  0
   10.1964   -4.6223    0.0000 N   0  0
    8.7116   -4.8348    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  3
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31791

> <plate>
HYCPK24633

> <well>
G16

> <supplier_cmpd_name>
Abiraterone

> <ctcr_id>
679

> <supplier_cmpd_id>
HY-70013

> <smiles>
C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5

> <pd_targets>
{CYP17A1,CYP3A4,CYP21A2,CYP11B1,CYP11B2,SRD5A1,SRD5A2,SRD5A3,AR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Cytochrome P450",Oxidoreductase,"Nuclear receptor","Cytochrome P450 family 17","Cytochrome P450 family 3","Cytochrome P450 family 21","Cytochrome P450 family 11","Nucle
ar hormone receptor subfamily 3","Cytochrome P450 family 17A","Cytochrome P450 family 3A","Cytochrome P450 family 21A","Cytochrome P450 family 11B","Nuclear hormone receptor subfamily 3 group C","Cyto
chrome P450 17A1","Cytochrome P450 3A4","Cytochrome P450 21A2","Cytochrome P450 11B1","Cytochrome P450 11B2","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Metabolism of steroids","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type
","Transcriptional regulation by RUNX2","Androgen biosynthesis","Biosynthesis of maresins","Endogenous sterols","RUNX2 regulates bone development","Biosynthesis of maresin-like SPMs","RUNX2 regulates 
osteoblast differentiation"}

> <broad_targets>
{CYP11B1,CYP17A1}

> <broad_moa>
{"androgen biosynthesis inhibitor"}

> <synonyms>
{Abiraterone,154229-19-3,154229193,"(3beta)-17-(3-pyridinyl)-androsta-5,16-dien-3-ol","(3beta)17(3pyridinyl)androsta5,16dien3ol","CB 7598",CB-7598,CB7598,"17-(3-Pyridyl)androsta-5,16-dien-3beta-ol","1
7(3Pyridyl)androsta5,16dien3betaol","Abiraterone (CB-7598)","Abiraterone (CB7598)",UNII-G819A456D0,UNIIG819A456D0,CHEMBL254328,CHEBI:68642,"154229-19-3 (Abiraterone)","154229193 (Abiraterone)",MFCD00,
T6216,749226,S1123,"NSC 749226",abiraterone}

> <pdid>
PD003444

> <targets>
{Cytochrome P450}

> <classes>
{CYP Inhibitor,Metabolic Enzyme/Protease}

> <pubchem_cids>
{132971}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
   -1.3067   -3.7399    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 O   0  0
    1.2925   -3.7494    0.0000 C   0  0
    1.2873   -5.2494    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 N   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
    5.1717  -12.0125    0.0000 C   0  0
    6.4669  -12.7692    0.0000 C   0  0
    6.4594  -14.2692    0.0000 C   0  0
    5.1566  -15.0126    0.0000 N   0  3
    5.1490  -16.5126    0.0000 O   0  5
    3.8613  -14.2561    0.0000 C   0  0
    3.8689  -12.7561    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
M  CHG  2  30   1  31  -1
M  END
> <name>
CCI_2022

> <id>
31792

> <plate>
HYCPK24633

> <well>
L14

> <supplier_cmpd_name>
Otamixaban

> <ctcr_id>
14005

> <supplier_cmpd_id>
HY-70035

> <smiles>
COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FXV673,HY-70035,Otamixaban,Otamixaban}

> <pdid>
PD012208

> <targets>
{Factor Xa}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    3.9065   -5.2490    0.0000 C   0  0
    5.2073   -5.9976    0.0000 C   0  0
    5.2103   -7.4984    0.0000 C   0  0
    6.5093   -8.2486    0.0000 C   0  0
    6.5092   -9.7486    0.0000 C   0  0
    5.2101  -10.4985    0.0000 C   0  0
    3.9111   -9.7485    0.0000 C   0  0
    3.9112   -8.2485    0.0000 C   0  0
    2.6113  -10.4988    0.0000 C   0  0
    2.6103  -11.9988    0.0000 F   0  0
    1.3126   -9.7483    0.0000 F   0  0
    1.3119  -11.2481    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
31793

> <plate>
HYCPK24640

> <well>
I19

> <supplier_cmpd_name>
Cinacalcet

> <ctcr_id>
16092

> <supplier_cmpd_id>
HY-70037

> <smiles>
C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMG 073",HY-70037,Cinacalcet,Cinacalcet}

> <pdid>
PD009594

> <targets>
{CaSR}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    6.3028   -4.8211    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.5045   -8.2503    0.0000 C   0  0
   -0.0081   -8.1352    0.0000 N   0  0
    0.8400   -9.3724    0.0000 C   0  0
    0.6396   -6.7823    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 N   0  0
    6.9849    5.2556    0.0000 C   0  0
    8.0193    4.1692    0.0000 O   0  0
    7.4092    6.6952    0.0000 N   0  0
    8.8671    7.0482    0.0000 C   0  0
    6.3749    7.7815    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 14 10  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  2  0
 24 15  1  0
  5 25  1  0
 25 26  2  0
 26  3  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 30 37  1  0
 37 38  2  0
 38 27  1  0
M  END
> <name>
CCI_2022

> <id>
31794

> <plate>
HYCPK24642

> <well>
E15

> <supplier_cmpd_name>
GSK-1070916

> <ctcr_id>
2447

> <supplier_cmpd_id>
HY-70044

> <smiles>
CCn1cc(c2ccnc3[nH]c(cc23)c4cccc(CN(C)C)c4)c(n1)c5ccc(NC(=O)N(C)C)cc5

> <pd_targets>
{AURKB,TPX2,FGFR1,AURKA,AURKC,SIK1,CYP2D6,CYP3A4,INCENP,FLT4,FLT1,CYP2C9,CYP2C19,TEK}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","Other protein kinase group","TK protein kinase group","CAMK protein kina
se group","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Other protein kinase AUR family","Tyrosine protein kinase FGFR family","CAMK protein kinase CAMK1 family"
,"Cytochrome P450 2D6","Cytochrome P450 3A4","Tyrosine protein kinase VEGFR family","Cytochrome P450 2C9","Cytochrome P450 2C19","Tyrosine protein kinase Tie family","CAMK protein kinase QIK subfamily
"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CYP2 family: drug metabolising subset","CYP3 
family","Other protein kinases","TK: Tyrosine kinase","CAMK-like (CAMKL) family","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","QIK subfamily","Type V RTKs: FGF (fibroblast growth fa
ctor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Circadian Clock",Metabolism,"Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor r
eceptors and second messengers","Biological oxidations","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","M Phase","Generic Transcription Pathway","Sign
aling by FGFR in disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by VEGF","MAPK1/MAPK3 signaling","Mitotic Metaphase and Anap
hase","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","VEGF ligand-receptor interactions","RAF/MA
P kinase cascade","Mitotic Anaphase","Regulation of TP53 Activity","FGFR1 mutant receptor activation",Xenobiotics,"Biosynthesis of maresins","VEGF binds to VEGFR leading to receptor dimerization","Sep
aration of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation","Signaling by activated point mutants of FGFR1","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{AURKA,AURKB,AURKC,CYP2D6,CYP3A4}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{"GSK 1070916A",BDBM50315769,GSK1070916,942918-07-2,942918072,GSK-1070916,GSK-1070916A,GSK1070916A,"GSK 1070916",UNII-8VLB51V7HO,UNII8VLB51V7HO,8VLB51V7HO,CHEMBL1090479,"compound 17k (PMID 20420387)",
cc-423,cc423,GTPL8358,SCHEMBL4305006,CHEBI:91362,DTXSID70241403,EX-A021,EXA021,HMS3265K13,HMS3265K14,S2740}

> <pdid>
PD012206

> <targets>
{"Aurora Kinase",Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{46885626}

$$$$
CCI_2022
  SciTegic11012413012D

 41 42  0  0  1  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    7.7960   -1.5190    0.0000 C   0  0
    9.0965   -0.7716    0.0000 O   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6086    1.4995    0.0000 O   0  0
    2.6160    3.0003    0.0000 C   0  0
    3.9189    3.7436    0.0000 O   0  0
    1.3204    3.7579    0.0000 C   0  0
    1.3278    5.2579    0.0000 C   0  0
    0.0175    3.0147    0.0000 C   0  0
    2.5893   -6.0044    0.0000 C   0  0
    1.2924   -5.2507    0.0000 C   0  0
    2.5845   -7.5044    0.0000 C   0  0
   15.4915   -3.3774    0.0000 O   0  0
   15.4940   -1.8774    0.0000 C   0  0  2  0  0  0
   16.7953   -1.1296    0.0000 C   0  0
   18.0933   -1.8813    0.0000 O   0  0
   16.7978    0.3704    0.0000 O   0  0
   14.1953   -1.1252    0.0000 C   0  0
   14.1953    0.3748    0.0000 C   0  0
   12.8962    1.1248    0.0000 C   0  0
   11.5972    0.3748    0.0000 C   0  0
   11.5972   -1.1252    0.0000 C   0  0
   12.8962   -1.8752    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 32 31  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
> <name>
CCI_2022

> <id>
31795

> <plate>
HYCPK24637

> <well>
G22

> <supplier_cmpd_name>
Fesoterodine (L-mandelate)

> <ctcr_id>
14691

> <supplier_cmpd_id>
HY-70053A

> <smiles>
CC(C)N(CC[C@H](c1ccccc1)c2cc(CO)ccc2OC(=O)C(C)C)C(C)C.O[C@H](C(=O)O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-70053A,"Fesoterodine (L-mandelate)","Fesoterodine (L-mandelate)"}

> <pdid>

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
   -2.6451  -10.6212    0.0000 N   0  0
   -1.2321  -10.1179    0.0000 S   0  0
   -0.0900  -11.0902    0.0000 O   0  0
   -1.5029  -11.5932    0.0000 O   0  0
   -0.9618   -8.6416    0.0000 O   0  0
   -2.1046   -7.6686    0.0000 C   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  2  0  0  0
   -4.3546   -5.3029    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    1.3787    3.8597    0.0000 C   0  0
    1.8375    5.2879    0.0000 C   0  0
    3.3367    5.2926    0.0000 C   0  0
    4.3367    6.4106    0.0000 C   0  0
    5.8050    6.1036    0.0000 C   0  0
    6.2732    4.6786    0.0000 C   0  0
    5.2732    3.5606    0.0000 C   0  0
    3.8050    3.8675    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  1
  9 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 22  1  0
 17 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 13  1  0
 31 16  1  0
M  END
> <name>
CCI_2022

> <id>
31796

> <plate>
HYCPK24633

> <well>
G22

> <supplier_cmpd_name>
Pevonedistat

> <ctcr_id>
8260

> <supplier_cmpd_id>
HY-70062

> <smiles>
N[S](=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n2ccc3c(N[C@H]4CCc5ccccc45)ncnc23

> <pd_targets>
{NEDD8,UBA3,NAE1,GRK5,CSNK1A1,CA2}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Ligase,Kinase,Lyase,"Protein Kinase","AGC protein kinase group","CK1 protein kinase group","AGC protein kinase GRK family","CK1 protein kinase CK1 family","AGC protein k
inase GRK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Carbonic anhydrases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","G protein-coupled receptor kinases (GRKs)","Casein kinase 1 (CK1) family","GRK4 s
ubfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Post-translational protein modification","Innate Immune System",Deubiquitination,"C-type lectin receptors (CLRs)","UCH proteinases","CLEC7A (Dectin-1) signal
ing","Dectin-1 mediated noncanonical NF-kB signaling","Signal Transduction",Disease,"Transport of small molecules","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and s
econd messengers","O2/CO2 exchange in erythrocytes","GPCR downstream signalling","Signaling by WNT in cancer","Erythrocytes take up carbon dioxide and release oxygen","G alpha (q) signalling events","
Signaling by AMER1 mutants","Truncations of AMER1 destabilize the destruction complex"}

> <broad_targets>
{NAE1,UBA3}

> <broad_moa>
{"nedd activating enzyme inhibitor"}

> <synonyms>
{Pevonedistat,MLN-4924,MLN4924,905579-51-3,905579513,"MLN 4924",UNII-S3AZD8D215,UNIIS3AZD8D215,"Pevonedistat (MLN-4924)","Pevonedistat (MLN4924)",S3AZD8D215,"905579-51-3 (free base)","905579513 (free 
base)",MLN-4924003,MLN4924003,1160295-21-5,1160295215,C21H25N5O4S,"Pevonedistat (USAN:INN)",pevonedistatum,3gzn,B39,"Pevonedistat (USAN)",T6332,HY-70062,15217,MLN4924,pevonedistat}

> <pdid>
PD003365

> <targets>
{NEDD8-activating Enzyme}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{16720766}

$$$$
CCI_2022
  SciTegic11012413012D

 44 46  0  0  0  0            999 V2000
    1.3130    3.7515    0.0000 C   0  0
    0.0115    3.0058    0.0000 O   0  0
    0.0056    1.5050    0.0000 C   0  0
   -1.2949    0.7574    0.0000 C   0  0
   -1.2977   -0.7426    0.0000 C   0  0
    0.0000   -1.4950    0.0000 C   0  0
    1.3005   -0.7475    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6015   -2.9986    0.0000 C   0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 N   0  0
    1.3089   -5.2523    0.0000 C   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
   -1.2892   -5.2597    0.0000 C   0  0
   -1.2934   -3.7597    0.0000 C   0  0
    0.0035   -3.0060    0.0000 C   0  0
    1.3046   -3.7523    0.0000 C   0  0
   -2.5953   -3.0130    0.0000 S   0  0
   -2.5991   -1.5130    0.0000 O   0  0
   -1.2983   -2.2595    0.0000 O   0  0
   -3.8934   -3.7662    0.0000 C   0  0
   -5.1941   -3.0191    0.0000 C   0  0
   -6.4915   -3.7720    0.0000 C   0  0
   -6.4882   -5.2720    0.0000 C   0  0
   -5.1875   -6.0191    0.0000 C   0  0
   -3.8901   -5.2662    0.0000 C   0  0
   -5.1810   -7.5199    0.0000 C   0  0
   -6.4771   -8.2751    0.0000 O   0  0
   -3.8786   -8.2656    0.0000 N   0  0
   -3.8722   -9.7656    0.0000 C   0  0
   -2.5825   -7.5105    0.0000 C   0  0
    5.2019   -2.9934    0.0000 C   0  0
    6.5020   -3.7416    0.0000 O   0  0
    5.2002   -1.4934    0.0000 N   0  0
    1.3032    0.7525    0.0000 C   0  0
   10.2971   -0.3745    0.0000 O   0  0
   10.2971   -1.8745    0.0000 C   0  0
    8.9979   -2.6241    0.0000 O   0  0
   11.5971   -2.6245    0.0000 C   0  0
   12.8964   -1.8749    0.0000 F   0  0
   12.8961   -3.3747    0.0000 F   0  0
   11.5971   -4.1245    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 19 13  1  0
 17 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 10 34  1  0
 34 35  2  0
 34 36  1  0
  7 37  2  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
M  END
> <name>
CCI_2022

> <id>
31797

> <plate>
HYCPK24633

> <well>
I6

> <supplier_cmpd_name>
GSK256066 (Trifluoroacetate)

> <ctcr_id>
15961

> <supplier_cmpd_id>
HY-70069

> <smiles>
COc1cccc(Nc2c(cnc3c(C)cc(cc23)S(=O)(=O)c4cccc(c4)C(=O)N(C)C)C(=O)N)c1.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-70069,"GSK256066 (Trifluoroacetate)","GSK256066 (Trifluoroacetate)"}

> <pdid>
PD010917

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
   -5.1960    0.5644    0.0000 K   0  0
   -3.9438   -0.2614    0.0000 S   0  0
   -2.6013    0.4096    0.0000 C   0  0
   -2.5118    1.9069    0.0000 S   0  0
   -1.3484   -0.4167    0.0000 O   0  0
    0.0000    0.2560    0.0000 C   0  0
    0.0000    1.7762    0.0000 C   0  0
    1.1681    2.5282    0.0000 C   0  0
    1.7922    0.9761    0.0000 C   0  0
    1.1681   -0.4480    0.0000 C   0  0
    2.4642    0.2560    0.0000 C   0  0
    3.9203   -0.1760    0.0000 C   0  0
    4.7524    1.0241    0.0000 C   0  0
    3.9203    2.2082    0.0000 C   0  0
    2.4642    1.7762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 11  1  0
M  END
> <name>
CCI_2022

> <id>
31798

> <plate>
HYCPK24633

> <well>
F8

> <supplier_cmpd_name>
D609

> <ctcr_id>
13951

> <supplier_cmpd_id>
HY-70072

> <smiles>
[K]SC(=S)OC1CC2CC1C3CCCC23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-70072,D609,D609}

> <pdid>
PD002635

> <targets>
{Phospholipase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    3.9099   -8.2359    0.0000 F   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -2.5931   -6.0021    0.0000 C   0  0
   -1.2927   -6.7498    0.0000 N   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.3302   -7.4879    0.0000 N   0  0
   -6.7967   -7.7993    0.0000 C   0  0
   -7.5467   -9.0984    0.0000 C   0  0
   -9.0467   -9.0984    0.0000 C   0  0
   -9.7967   -7.7994    0.0000 C   0  0
   -9.0467   -6.5003    0.0000 C   0  0
   -7.5467   -6.5003    0.0000 C   0  0
   -6.5437   -5.3860    0.0000 S   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 10 19  1  0
 19 20  2  3
 20  2  1  0
 20  6  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
CCI_2022

> <id>
31799

> <plate>
HYCPK24640

> <well>
P5

> <supplier_cmpd_name>
CCG-63808

> <ctcr_id>
15262

> <supplier_cmpd_id>
HY-70075

> <smiles>
CC1=CC=CN2C(=O)C(=C(Oc3ccc(F)cc3)N=C12)\C=C(/C#N)\c4nc5ccccc5s4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-70075,CCG-63808,CCG-63808}

> <pdid>
PD012201

> <targets>
{RGS Protein}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6923    4.0811    0.0000 O   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.7976    1.0592    0.0000 C   0  0
   -3.9543   -0.4326    0.0000 C   0  0
   -2.7408   -1.3142    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    6.3972    2.4139    0.0000 O   0  0
    6.3972    0.9139    0.0000 C   0  0
    5.0980    0.1643    0.0000 O   0  0
    7.6972    0.1639    0.0000 C   0  0
    8.9972    0.9139    0.0000 C   0  0
    8.9987    2.4147    0.0000 C   0  0
   10.2979    3.1643    0.0000 O   0  0
    7.7001    3.1655    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
 13 15  2  0
 15  5  1  0
 15  9  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
CCI_2022

> <id>
31800

> <plate>
HYCPK24637

> <well>
A16

> <supplier_cmpd_name>
Sumanirole (maleate)

> <ctcr_id>
14627

> <supplier_cmpd_id>
HY-70081A

> <smiles>
CN[C@H]1CN2C(=O)Nc3cccc(C1)c23.OC(=O)\C=C/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{U-95666E,PNU-95666,HY-70081A,"Sumanirole (maleate)","Sumanirole (maleate)"}

> <pdid>

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  1  0            999 V2000
   -5.1960    0.5644    0.0000 K   0  0
   -3.9438   -0.2614    0.0000 S   0  0
   -2.6013    0.4096    0.0000 C   0  0
   -2.5118    1.9069    0.0000 S   0  0
   -1.3484   -0.4167    0.0000 O   0  0
    0.0000    0.2560    0.0000 C   0  0  1  0  0  0
    0.0000    1.7762    0.0000 C   0  0
    1.1681    2.5282    0.0000 C   0  0  1  0  0  0
    1.7922    0.9761    0.0000 C   0  0
    1.1681   -0.4480    0.0000 C   0  0  2  0  0  0
    2.4642    0.2560    0.0000 C   0  0  2  0  0  0
    3.9203   -0.1760    0.0000 C   0  0
    4.7524    1.0241    0.0000 C   0  0
    3.9203    2.2082    0.0000 C   0  0
    2.4642    1.7762    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  8  7  1  6
  8  9  1  0
 10  9  1  1
 10  6  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15  8  1  0
 15 11  1  0
M  END
> <name>
CCI_2022

> <id>
31801

> <plate>
HYCPK24646

> <well>
D3

> <supplier_cmpd_name>
SPK-601

> <ctcr_id>
16223

> <supplier_cmpd_id>
HY-70083

> <smiles>
[K]SC(=S)O[C@H]1C[C@H]2C[C@@H]1[C@@H]3CCC[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LMV-601,HY-70083,SPK-601,SPK-601}

> <pdid>
PD002635

> <targets>
{Phospholipase,Reverse Transcriptase}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.3400    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0
   -7.0556    4.9191    0.0000 C   0  0
   -6.1316    6.0941    0.0000 C   0  0
   -6.6900    7.4863    0.0000 C   0  0
   -8.1749    7.6988    0.0000 C   0  0
   -9.1013    6.5191    0.0000 N   0  0
   -8.5429    5.1269    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 10  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28  8  1  0
 28 29  1  0
 29  5  1  0
M  END
> <name>
CCI_2022

> <id>
31802

> <plate>
HYCPK24633

> <well>
E10

> <supplier_cmpd_name>
Abiraterone acetate

> <ctcr_id>
1614

> <supplier_cmpd_id>
HY-75054

> <smiles>
CC(=O)OC1CCC2(C)C3CCC4(C)C(CC=C4c5cccnc5)C3CC=C2C1

> <pd_targets>
{AR,CYP17A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 f
amily 17A","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 17A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Steroid hormone receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Metabolism of steroids","Transcriptional regulation by RUNX2","M
etabolism of steroid hormones","RUNX2 regulates bone development","Androgen biosynthesis","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{CYP17A1}

> <broad_moa>
{"androgen biosynthesis inhibitor"}

> <synonyms>
{"Abiraterone  Acotate","17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate","17(pyridin3yl)androsta5,16dien3yl acetate",SCHEMBL15915331,BBL036322,STL454226,NCGC00389390-01,NCGC0038939001,AS-13837,AS138
37,DB-064027,DB064027,FT-0660946,FT0660946,J10408,S2246,"Abiraterone Acetate"}

> <pdid>
PD012199

> <targets>
{"P450 (e.g. CYP17)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{19961652}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  6
M  END
> <name>
CCI_2022

> <id>
31803

> <plate>
HYCPK24640

> <well>
H4

> <supplier_cmpd_name>
(-)-Menthol

> <ctcr_id>
6546

> <supplier_cmpd_id>
HY-75161

> <smiles>
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O

> <pd_targets>
{TRPA1,TRPM8,CACNA1C,TRPV3,OPRK1,CACNA1A,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Transient receptor potential channel","Voltage-gated calcium channel","Peptide receptor (family A 
GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Transient Receptor Potential channels","Voltage-gated calcium channels","Opioid receptors"}

> <pathway_reactome>
{"Transport of small molecules","Developmental Biology","Gene expression (Transcription)","Ion channel transport","Nervous system development","RNA Polymerase II Transcription","Stimuli-sensing channe
ls","Axon guidance","Generic Transcription Pathway","TRP channels","NCAM signaling for neurite out-growth","Transcriptional Regulation by MECP2","NCAM1 interactions","MECP2 regulates neuronal receptor
s and channels"}

> <broad_targets>
{OPRK1,TRPA1,TRPM8,TRPV3}

> <broad_moa>
{}

> <synonyms>
{ENTHOL(,l-Menthol,lMenthol,(-)-menthol,()menthol,2216-51-5,2216515,Levomenthol,l-(-)-Menthol,l()Menthol,Menthacamphor,Menthomenthol,"Peppermint camphor","(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol",
"(1R,2S,5R)2Isopropyl5methylcyclohexanol","U.S.P. Menthol",Levomentholum,"(1r,2s,5r)-(-)-menthol","(1r,2s,5r)()menthol","Menthol racemic",Hexahydrothymol,T1407,T2979,1503134,L-Menthol,DL-Menthol,MENTH
OL(-)}

> <pdid>
PD001064

> <targets>
{Endogenous Metabolite,TRP Channel}

> <classes>
{analgesic (topical),antipruritic agent,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{16666}

$$$$
CCI_2022
  SciTegic11012413012D

  9 10  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
M  END
> <name>
CCI_2022

> <id>
31804

> <plate>
HYCPK24640

> <well>
B9

> <supplier_cmpd_name>
Coumaran

> <ctcr_id>
15124

> <supplier_cmpd_id>
HY-75247

> <smiles>
C1Cc2ccccc2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,3-Dihydrobenzofuran",HY-75247,Coumaran,Coumaran}

> <pdid>
PD157964

> <targets>
{AChE,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    5.1647    7.5154    0.0000 C   0  0
    5.1703    6.0154    0.0000 C   0  0
    6.4725    5.2691    0.0000 O   0  0
    6.4781    3.7683    0.0000 C   0  0
    5.1817    3.0138    0.0000 O   0  0
    7.7802    3.0220    0.0000 C   0  0  2  0  0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    9.0758    3.7795    0.0000 N   0  0
    9.0685    5.2803    0.0000 C   0  0
    7.9961    6.2813    0.0000 C   0  0
    6.4963    6.2584    0.0000 Br  0  0
    9.0629    7.3395    0.0000 C   0  0
    9.0636    8.8395    0.0000 O   0  0
   10.1211    6.2878    0.0000 C   0  0
   10.8786    4.9940    0.0000 C   0  0
   12.3857    4.9987    0.0000 C   0  0
   13.1352    6.2971    0.0000 C   0  0
   12.3777    7.5908    0.0000 C   0  0
   10.8706    7.5862    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
 11 23  1  0
 23 24  2  0
 24  8  1  0
  6 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
31805

> <plate>
HYCPK24642

> <well>
D19

> <supplier_cmpd_name>
Zaurategrast ethyl ester

> <ctcr_id>
15388

> <supplier_cmpd_id>
HY-75385

> <smiles>
CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC4=C(Br)C(=O)C45CCCCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CDP323,UCB1184197,HY-75385,"Zaurategrast ethyl ester","Zaurategrast ethyl ester"}

> <pdid>
PD100809

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    6.4991   -0.7671    0.0000 C   0  0
    5.1972   -1.5121    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 S   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 12  4  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 12  1  0
M  END
> <name>
CCI_2022

> <id>
31806

> <plate>
HYCPK24637

> <well>
G16

> <supplier_cmpd_name>
Rotigotine

> <ctcr_id>
8201

> <supplier_cmpd_id>
HY-75502

> <smiles>
CCCN(CCc1sccc1)[C@H]2CCc3c(O)cccc3C2

> <pd_targets>
{DRD3,DRD5,DRD2,DRD4,HTR1A,ADRA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors"
,Adrenoceptors}

> <broad_targets>
{ADRA2B,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{Rotigotine,99755-59-6,99755596,Neupro,Leganto,"SPM 962",(6S)-rotigotine,(6S)rotigotine,UNII-87T4T8BO2E,UNII87T4T8BO2E,SPM-962,SPM962,"N 0923",CHEMBL1303,87T4T8BO2E,"99755-59-6 (free base)","99755596 
(free base)","(6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol","(6S)6(Propyl(2(2thienyl)ethyl)amino)5,6,7,8tetrahydro1naphthalenol",NCGC00168748-01,NCGC0016874801,Rotigot,T6
647,S4274}

> <pdid>
PD004258

> <targets>
{Dopamine Receptor,5-HT Receptor,Adrenergic Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{59227}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -3.8824   -5.2554    0.0000 O   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -7.5554    1.9869    0.0000 S   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -6.8550   -0.5950    0.0000 C   0  0
   -5.7343   -1.5920    0.0000 O   0  0
   -8.2786   -1.0675    0.0000 O   0  0
   -7.4148    4.6546    0.0000 C   0  0
   -8.0253    6.0257    0.0000 C   0  0
   -8.6358    7.3967    0.0000 C   0  0
   -7.7549    8.6108    0.0000 C   0  0
  -10.1276    7.5530    0.0000 C   0  0
   -9.2465    8.7668    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
31807

> <plate>
HYCPK24644

> <well>
H12

> <supplier_cmpd_name>
Lomibuvir

> <ctcr_id>
2675

> <supplier_cmpd_id>
HY-75800

> <smiles>
CC1CCC(CC1)C(=O)N(C2CCC(O)CC2)c3cc(sc3C(O)=O)C#CC(C)(C)C

> <pd_targets>
{NS5B,NS5A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{"X222 (VCH222",LOMIBUVIR,Lomibuvir,VX-222,VX222,1026785-59-0,1026785590,1026785-55-6,1026785556,VCH-222,VCH222,"VX-222 (VCH-222, Lomibuvir)","VX222 (VCH222, Lomibuvir)",UNII-37L2LF4A2D,UNII37L2LF4A2D
,"VX 222","Lomibuvir (VX-222, VCH-222)","Lomibuvir (VX222, VCH222)",37L2LF4A2D,CHEMBL3039503,"1026785-55-6 (or 1026785-59-0)","1026785556 (or 1026785590)","Lomibuvir (USAN:INN)",V,T6729,S1480}

> <pdid>
PD011174

> <targets>
{"HCV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{24798764}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    2.4042   -4.0145    0.0000 C   0  0
    0.9987   -3.4906    0.0000 O   0  0
   -0.1590   -4.4456    0.0000 C   0  0
    0.0895   -5.9249    0.0000 O   0  0
   -1.5653   -3.9214    0.0000 C   0  0  2  0  0  0
   -2.7241   -4.8751    0.0000 C   0  0
   -2.4785   -6.3557    0.0000 C   0  0
   -3.5328   -7.4047    0.0000 C   0  0
   -2.8393   -8.7348    0.0000 N   0  0
   -1.3600   -8.4863    0.0000 C   0  0
   -1.1393   -7.0026    0.0000 N   0  0
   -1.8110   -2.4408    0.0000 N   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  7  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  0
 22 14  1  0
 18 23  1  0
 23 14  1  0
M  END
> <name>
CCI_2022

> <id>
31808

> <plate>
HYCPK24636

> <well>
D15

> <supplier_cmpd_name>
M2 ion channel blocker

> <ctcr_id>
14493

> <supplier_cmpd_id>
HY-75867

> <smiles>
COC(=O)[C@H](CC1C=NC=N1)NCC23CC4CC(CC(C4)C2)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-75867,"M2 ion channel blocker","M2 ion channel blocker"}

> <pdid>
PD063813

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    6.4991   -0.7671    0.0000 C   0  0
    5.1972   -1.5121    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    4.9483   -6.2705    0.0000 C   0  0  1  0  0  0
    6.4429   -6.2498    0.0000 O   0  0
    7.1760   -4.9402    0.0000 C   0  0
    8.6758   -4.9173    0.0000 C   0  0
    9.4059   -3.6069    0.0000 C   0  0
    8.6362   -2.3195    0.0000 C   0  0
    7.1364   -2.3424    0.0000 C   0  0
    6.4063   -3.6527    0.0000 C   0  0
    9.3640   -1.0069    0.0000 C   0  0
   10.8638   -0.9814    0.0000 O   0  0
    8.5920    0.2801    0.0000 N   0  0
    9.3175    1.5931    0.0000 C   0  0
    8.5433    2.8778    0.0000 C   0  0
    7.0436    2.8498    0.0000 N   0  0
    6.2694    4.1345    0.0000 C   0  0
    6.3180    1.5369    0.0000 C   0  0
    7.0922    0.2521    0.0000 C   0  0
    3.8839   -7.3274    0.0000 C   0  0
    5.1813   -8.0749    0.0000 C   0  0
    6.4832   -7.3299    0.0000 C   0  0
    2.5812   -8.0662    0.0000 C   0  0
    2.5749   -9.5662    0.0000 C   0  0
    2.8270   -6.2631    0.0000 C   0  0
    1.3272   -6.2391    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 26 31  1  0
 31  8  1  0
 31 32  2  0
  4 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  1  0
 40 41  2  0
 41 33  1  0
M  END
> <name>
CCI_2022

> <id>
31809

> <plate>
HYCPK24633

> <well>
B5

> <supplier_cmpd_name>
DMP 777

> <ctcr_id>
13908

> <supplier_cmpd_id>
HY-75957

> <smiles>
CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N3CCN(C)CC3)C(CC)(CC)C1=O)c4ccc5OCOc5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-694458,HY-75957,"DMP 777","DMP 777"}

> <pdid>
PD012197

> <targets>
{Elastase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    4.8170   -4.7955    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
   -1.8100   -0.4996    0.0000 C   0  0
   -3.2620   -0.8758    0.0000 C   0  0
   -3.6623   -2.3214    0.0000 C   0  0  2  0  0  0
   -5.1144   -2.6975    0.0000 O   0  0
   -2.6105   -3.3908    0.0000 C   0  0
   -1.1558   -3.0222    0.0000 C   0  0  2  0  0  0
    0.0836   -3.8671    0.0000 O   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  1
 15 17  1  0
 18 17  1  1
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  2  0
 21  6  1  0
 21 12  1  0
M  END
> <name>
CCI_2022

> <id>
31810

> <plate>
HYCPK24640

> <well>
B17

> <supplier_cmpd_name>
Galanthamine

> <ctcr_id>
16080

> <supplier_cmpd_id>
HY-76299

> <smiles>
COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Galantamine,HY-76299,Galanthamine,Galanthamine}

> <pdid>
PD001452

> <targets>
{AChE,Apoptosis}

> <classes>
{Apoptosis,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 33  0  0  1  0            999 V2000
   10.1784    1.9078    0.0000 O   0  0
    7.6784    1.9078    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0030    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0  2  0  0  0
   -1.3069    5.2503    0.0000 C   0  0
   -2.6076    5.9989    0.0000 C   0  0
   -2.6128    7.4989    0.0000 C   0  0
   -3.9144    8.2445    0.0000 C   0  0
   -5.2109    7.4901    0.0000 C   0  0
   -5.2058    5.9901    0.0000 C   0  0
   -3.9042    5.2445    0.0000 C   0  0
   -2.6039    2.9994    0.0000 C   0  0
   -2.6039    1.4994    0.0000 O   0  0
   -3.9039    3.7494    0.0000 N   0  0
   -5.2039    2.9994    0.0000 C   0  0
   -6.5039    3.7495    0.0000 C   0  0
   -7.8031    2.9999    0.0000 O   0  0
   -6.5038    5.2495    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.3164   -2.2191    0.0000 C   0  0
    0.9781   -2.6116    0.0000 C   0  0
    0.4983   -4.0328    0.0000 C   0  0
    1.4892   -5.1589    0.0000 C   0  0
    2.9599   -4.8638    0.0000 C   0  0
    3.4397   -3.4426    0.0000 C   0  0
    4.9104   -3.1475    0.0000 O   0  0
    2.4488   -2.3165    0.0000 C   0  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25  4  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
31811

> <plate>
HYCPK24637

> <well>
E22

> <supplier_cmpd_name>
Alvimopan (dihydrate)

> <ctcr_id>
16036

> <supplier_cmpd_id>
HY-76657A

> <smiles>
O.O.C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c3cccc(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ADL 8-2698 dihydrate","LY 246736 dihydrate",HY-76657A,"Alvimopan (dihydrate)","Alvimopan (dihydrate)"}

> <pdid>
PD009306

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   12.0563   -5.0851    0.0000 Cl  0  0
   10.7587   -5.8376    0.0000 C   0  0
   10.6047   -7.3297    0.0000 C   0  0
    9.1381   -7.6443    0.0000 C   0  0
    8.4074   -6.3490    0.0000 C   0  0
    9.3872   -5.2301    0.0000 S   0  0
    6.9148   -6.1919    0.0000 C   0  0
    6.0333   -7.4056    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
31812

> <plate>
HYCPK24633

> <well>
B7

> <supplier_cmpd_name>
5-R-Rivaroxaban

> <ctcr_id>
15952

> <supplier_cmpd_id>
HY-76948

> <smiles>
Clc1ccc(s1)C(=O)NC[C@@H]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-76948,5-R-Rivaroxaban,5-R-Rivaroxaban}

> <pdid>
PD004365

> <targets>
{Factor Xa}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    8.9915   -1.6862    0.0000 Cl  0  0
   -5.2041   -2.9777    0.0000 C   0  0
   -3.9073   -3.7317    0.0000 C   0  0
   -2.6048   -2.9861    0.0000 O   0  0
   -1.3074   -3.7406    0.0000 C   0  0
   -1.3125   -5.2406    0.0000 O   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5030    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 N   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1041   -2.6061    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
   -9.6042   -0.0081    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 C   0  0
  -11.8550   -1.3042    0.0000 C   0  0
  -12.6032   -0.0041    0.0000 N   0  0
  -12.6072   -2.6020    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 19 31  1  0
 31 15  1  0
 31 32  1  0
  9 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
CCI_2022

> <id>
31813

> <plate>
HYCPK24633

> <well>
B9

> <supplier_cmpd_name>
Dabigatran (ethyl ester hydrochloride)

> <ctcr_id>
13911

> <supplier_cmpd_id>
HY-77521

> <smiles>
Cl.CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc3ccc(cc3)C(=N)N)n2C)c4ccccn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-77521,"Dabigatran (ethyl ester hydrochloride)","Dabigatran (ethyl ester hydrochloride)"}

> <pdid>
PD012367

> <targets>
{Thrombin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  3  0  0  0  0            999 V2000
    8.9000    0.3750    0.0000 H   0  3
    6.4000    0.3750    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 S   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
31814

> <plate>
HYCPK24643

> <well>
C17

> <supplier_cmpd_name>
Cysteamine hydrochloride

> <ctcr_id>
6035

> <supplier_cmpd_id>
HY-77591

> <smiles>
[H+].[Cl-].NCCS

> <pd_targets>
{QPCT,TSHR,CYP3A4,MAPT,ALDH1A1,BLM,FFP,LMNA,ALD,NPY2R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Other nuclear protein",Aminoacyltransferase,"Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,Transferase,"Peptide receptor 
(family A GPCR)","Cytochrome P450 family 3","Glycohormone receptor","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Cytochrome P450 3A4","Neuropeptide Y receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","Cytochrome P450","MH: Metallo (M) Peptidases","Glycoprotein hormone receptors","CYP3 family","Neuropeptide Y receptors","
M28: Aminopeptidase Y"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Neuronal System","DNA Repair","Cell Cycle","Signal Transduction","Innate Immune System","Infectious disease","Metabolism of lipids","Transmission across Chemical S
ynapses","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Neutrophil degranulation","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPM
s)","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Homology Directed Repair","M Phase","GPCR ligand binding","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)
","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Post NMDA receptor activation
 events","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Peptide ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs
","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiatio
n of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NPY2R,SST}

> <broad_moa>
{"tissue transglutaminase inhibitor"}

> <synonyms>
{"2-Mercaptoethylammonium chloride","2Mercaptoethylammonium chloride","2-mercaptoethanaminium chloride","2mercaptoethanaminium chloride",MCULE-6407472407,MCULE6407472407,"Cysteamine hydrochloride",156
-57-0,156570,"2-Aminoethanethiol hydrochloride","2Aminoethanethiol hydrochloride","Cysteamine HCl","2-Mercaptoethylamine hydrochloride","2Mercaptoethylamine hydrochloride","Cysteaminium chl",1504226,"
CYSTEAMINE HYDROCHLORIDE"}

> <pdid>
PD000789

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{depigmentation,antiurolithic,radiation protectant,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{10953464,9082,22995399}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    5.1908   -4.5097    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
31815

> <plate>
HYCPK24644

> <well>
H4

> <supplier_cmpd_name>
Benzyl isothiocyanate

> <ctcr_id>
2048

> <supplier_cmpd_id>
HY-77813

> <smiles>
S=C=NCc1ccccc1

> <pd_targets>
{TRPA1,MIF,CYP2B1,RORC,ALDH1A1,TRPV1,HPGD,CYP3A4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Transcription factor","Voltage-gated ion channel",Isomerase,"Cytochrome P450","Nuclear receptor",Oxidoreductase,"Transient receptor potential channel","Cytochrome P450 family 2"
,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2B","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 2B1","Nuclear
 hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Voltage-gated ion channels","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Transient Receptor Potential channels","1F. Retinoic acid-related or
phans","Prostaglandin synthases","CYP3 family"}

> <pathway_reactome>
{"Transport of small molecules","Immune System","Gene expression (Transcription)",Metabolism,"Ion channel transport","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Biological
 oxidations","Metabolism of lipids","Stimuli-sensing channels","Signaling by Interleukins","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specialized prore
solving mediators (SPMs)","TRP channels","Interleukin-12 family signaling","Transcriptional regulation by RUNX3","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Interleukin-12 signaling","RUNX
3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Bi
osynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"methylazoxymethanol acetate inhibitor"}

> <synonyms>
{622-78-6,622786,Benzylisothiocyanate,(Isothiocyanatomethyl)benzene,"Benzyl mustard oil",Benzylsenfoel,Tromacaps,Tromalyt,Urogran,Benzyl-isothiocyanate,"Benzene, (isothiocyanatomethyl)-","Benzene, (is
othiocyanatomethyl)","Isothiocyanic acid, benzyl ester",isot,T1082,NSC118976,1503006,"NSC 118976","Benzyl isothiocyanate","BENZYL ISOTHIOCYANATE"}

> <pdid>
PD001110

> <targets>
{Antibiotic,Apoptosis,Bacterial}

> <classes>
{antineoplastic,antifungal,antibacterial,Anti-infection,Apoptosis}

> <pubchem_cids>
{2346}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
31816

> <plate>
HYCPK24639

> <well>
L8

> <supplier_cmpd_name>
Cortodoxone

> <ctcr_id>
235

> <supplier_cmpd_id>
HY-77839

> <smiles>
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C(=O)CO

> <pd_targets>
{SERPINA6,SHBG,PMP22,FFP,CYP3A4,CHRM1,HSD17B10,BLM,LMNA}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein",Transferase,"Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450 family
 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction","DNA Repair","Cell Cycle","Metabolism of lipids","Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives",
"DNA Double-Strand Break Repair",Mitotic,"Metabolism of steroids","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR lig
and binding","Branched-chain amino acid catabolism","Homology Directed Repair","M Phase","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glucocorticoid biosynthesis","Biosynthesis of maresins","Amine ligand-binding receptors","HD
R through Homologous Recombination (HRR)","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE
) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{"Reichsteins Substance S","Substance S",SMR000466922,17.alpha.-Hydroxycortexone,17.alpha.Hydroxycortexone,"Cortisol, 11-dioxy-","Cortisol, 11dioxy","17,20-dione","17,20dione",Oprea1_732056,Oprea17320
56,Oprea1-732056,"Oprea1 732056",MLS001076465,MLS001240241,MLS001424203,CHEMBL1705958,SCHEMBL13352414,"17Alpha,21dihydroxy progesterone",CHEBI:12,T2748,SAM001246889,Cortodoxone,CPD000466922}

> <pdid>
PD000440

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{227112}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
M  END
> <name>
CCI_2022

> <id>
31817

> <plate>
HYCPK24636

> <well>
N9

> <supplier_cmpd_name>
2-Methoxybenzaldehyde

> <ctcr_id>
14593

> <supplier_cmpd_id>
HY-77995

> <smiles>
COc1ccccc1C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{o-Anisaldehyde,HY-77995,2-Methoxybenzaldehyde,2-Methoxybenzaldehyde}

> <pdid>
PD157976

> <targets>
{Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -7.9167   -7.3695    0.0000 C   0  0
   -6.4777   -7.7931    0.0000 O   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -5.7423   -5.3008    0.0000 O   0  0
   -3.9504   -7.1827    0.0000 N   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -1.0686   -8.0275    0.0000 N   0  0
   -0.3384   -5.5341    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -4.6571   -4.2695    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    6.8188   -0.8287    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 14  1  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
31818

> <plate>
HYCPK24640

> <well>
M19

> <supplier_cmpd_name>
Nelociguat

> <ctcr_id>
15230

> <supplier_cmpd_id>
HY-78237

> <smiles>
COC(=O)Nc1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BAY60-4552,HY-78237,Nelociguat,Nelociguat}

> <pdid>
PD100768

> <targets>
{Guanylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  5
    3.8933   -3.7570    0.0000 N   0  3
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  2  0
 14  6  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
31819

> <plate>
HYCPK24639

> <well>
I17

> <supplier_cmpd_name>
MNS

> <ctcr_id>
7772

> <supplier_cmpd_id>
HY-78263

> <smiles>
[O-][N+](=O)/C=C/c1ccc2OCOc2c1

> <pd_targets>
{SRC,SYK,NLRP3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Syk family","Atypical pro
tein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","Pattern recognition receptors",Atypical,"TK: Tyrosine kinase","NOD-like receptor family","Phosphatidyl inositol 3' k
inase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Src family","Syk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Signaling by NTRKs","Leishmania infect
ion","Generic Transcription Pathway","Signaling by NTRK1 (TRKA)","Leishmania parasite growth and survival","Cell recruitment (pro-inflammatory response)","Transcriptional Regulation by TP53","Signalli
ng to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Purinergic signaling in leishmaniasis infection","Regulation of TP53 Activity","Signalling to RAS","FCGR3A-mediated IL
10 synthesis","Regulation of TP53 Expression and Degradation","p38MAPK events","Regulation of TP53 Degradation"}

> <broad_targets>
{SRC,SYK}

> <broad_moa>
{"SRC inhibitor","SYK inhibitor"}

> <synonyms>
{48500,"3,4-Methylenedioxy-beta-nitrostyrene","3,4Methylenedioxybetanitrostyrene",1485-00-3,1485003,"Syk Inhibitor III",MNS,"NSC 10120","NSC 105303","NSC 170724","(E)-5-(2-nitrovinyl)benzo(d)(1,3)diox
ole","(E)5(2nitrovinyl)benzo(d)(1,3)dioxole","1,3-Benzodioxole, 5-nitrovinyl-","1,3Benzodioxole, 5nitrovinyl","5-(2-Nitrovinyl)benzo(d)(1,3)dioxole","5(2Nitrovinyl)benzo(d)(1,3)dioxole",5-(2-nitroviny
l)-,5(2nitrovinyl),"EMD 574713",574713}

> <pdid>
PD002712

> <targets>
{Tyrosinase,p97,Syk,Src}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{672296}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    8.7468   -2.0276    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2469   -3.1406    0.0000 N   0  0
    6.2468   -4.2587    0.0000 C   0  0
    5.4923   -5.5552    0.0000 C   0  0
    4.0262   -5.2383    0.0000 S   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
M  END
> <name>
CCI_2022

> <id>
31820

> <plate>
HYCPK24635

> <well>
L17

> <supplier_cmpd_name>
(S)-Dolaphenine (hydrochloride)

> <ctcr_id>
14397

> <supplier_cmpd_id>
HY-78828A

> <smiles>
Cl.N[C@@H](Cc1ccccc1)c2nccs2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-78828A,"(S)-Dolaphenine (hydrochloride)","(S)-Dolaphenine (hydrochloride)"}

> <pdid>
PD045596

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
31821

> <plate>
HYCPK24641

> <well>
N15

> <supplier_cmpd_name>
FAAH-IN-2

> <ctcr_id>
15342

> <supplier_cmpd_id>
HY-79511

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"O-Desmorpholinopropyl Gefitinib",HY-79511,FAAH-IN-2,FAAH-IN-2}

> <pdid>
PD063807

> <targets>
{Autophagy,FAAH}

> <classes>
{Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
31822

> <plate>
HYCPK24636

> <well>
D17

> <supplier_cmpd_name>
Methyl indole-3-carboxylate

> <ctcr_id>
14494

> <supplier_cmpd_id>
HY-79635

> <smiles>
COC(=O)c1c[nH]c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-79635,"Methyl indole-3-carboxylate","Methyl indole-3-carboxylate"}

> <pdid>
PD157982

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
    7.3184    2.6633    0.0000 Cl  0  0
    8.4409    8.0597    0.0000 C   0  0
    7.3462    7.0342    0.0000 N   0  0
    7.6873    5.5735    0.0000 C   0  0
    5.9097    7.4689    0.0000 C   0  0
    4.8143    6.4429    0.0000 C   0  0
    3.3778    6.8776    0.0000 C   0  0
    2.2825    5.8516    0.0000 C   0  0
    2.6236    4.3909    0.0000 O   0  0
    0.8460    6.2863    0.0000 N   0  0
   -0.2494    5.2602    0.0000 C   0  0
   -1.6857    5.6926    0.0000 C   0  0
   -2.7783    4.6650    0.0000 C   0  0
   -2.4347    3.2048    0.0000 C   0  0
   -0.9983    2.7725    0.0000 C   0  0
    0.0943    3.8002    0.0000 C   0  0
   -3.5259    2.1743    0.0000 C   0  0
   -4.9629    2.6043    0.0000 O   0  0
   -3.1799    0.7139    0.0000 N   0  0
   -4.2711   -0.3166    0.0000 C   0  0
   -5.7092    0.1100    0.0000 C   0  0
   -6.7976   -0.9222    0.0000 C   0  0
   -6.4479   -2.3809    0.0000 C   0  0
   -5.0098   -2.8075    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
    1.1012   -5.9552    0.0000 Cl  0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.9214   -1.7752    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 33  1  0
 41 36  1  0
 24 42  2  0
 42 20  1  0
M  END
> <name>
CCI_2022

> <id>
31823

> <plate>
HYCPK24638

> <well>
F15

> <supplier_cmpd_name>
THZ1 (Hydrochloride)

> <ctcr_id>
16054

> <supplier_cmpd_id>
HY-80013A

> <smiles>
Cl.CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-80013A,"THZ1 (Hydrochloride)","THZ1 (Hydrochloride)"}

> <pdid>
PD003262

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 50 53  0  0  1  0            999 V2000
   11.7060   -0.7866    0.0000 C   0  0
   10.4033   -1.5302    0.0000 C   0  0
    9.1082   -0.7735    0.0000 C   0  0
   10.3950   -3.0311    0.0000 C   0  0  2  0  0  0
   11.6924   -3.7856    0.0000 N   0  0
   12.9950   -3.0401    0.0000 C   0  0
   13.0002   -1.5401    0.0000 O   0  0
   14.2924   -3.7946    0.0000 N   0  0
   14.2871   -5.2946    0.0000 C   0  0
   15.5949   -3.0491    0.0000 C   0  0
   16.8923   -3.8037    0.0000 C   0  0
   18.2469   -3.1897    0.0000 C   0  0
   19.2448   -4.3096    0.0000 S   0  0
   18.4880   -5.6048    0.0000 C   0  0
   17.0225   -5.2852    0.0000 N   0  0
   19.0874   -6.9779    0.0000 C   0  0
   18.1977   -8.1855    0.0000 C   0  0
   20.5781   -7.1451    0.0000 C   0  0
    9.0924   -3.7765    0.0000 C   0  0
    9.0872   -5.2765    0.0000 O   0  0
    7.7951   -3.0220    0.0000 N   0  0
    6.4925   -3.7675    0.0000 C   0  0  2  0  0  0
    5.1951   -3.0130    0.0000 C   0  0
    5.1989   -1.5121    0.0000 C   0  0  2  0  0  0
    6.5000   -0.7658    0.0000 O   0  0
    3.9015   -0.7576    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5017    0.0000 C   0  0
    1.3015   -0.7457    0.0000 C   0  0
   -0.0022   -1.4875    0.0000 C   0  0
   -1.2965   -0.7293    0.0000 C   0  0
   -1.2870    0.7707    0.0000 C   0  0
    0.0168    1.5125    0.0000 C   0  0
    1.3110    0.7543    0.0000 C   0  0
    3.9053    0.7432    0.0000 N   0  0
    5.2065    1.4911    0.0000 C   0  0
    6.5039    0.7383    0.0000 O   0  0
    5.2103    2.9920    0.0000 O   0  0
    6.5114    3.7399    0.0000 C   0  0
    6.5152    5.2407    0.0000 C   0  0
    7.7291    6.1000    0.0000 S   0  0
    7.2663    7.5268    0.0000 C   0  0
    5.7663    7.5275    0.0000 N   0  0
    5.3021    6.1011    0.0000 C   0  0
    6.4842   -5.2683    0.0000 C   0  0
    5.1807   -6.0123    0.0000 C   0  0
    5.1702   -7.5123    0.0000 C   0  0
    3.8660   -8.2533    0.0000 C   0  0
    2.5722   -7.4943    0.0000 C   0  0
    2.5826   -5.9943    0.0000 C   0  0
    3.8868   -5.2534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 39  2  0
 22 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
M  END
> <name>
CCI_2022

> <id>
31824

> <plate>
HYCPK24644

> <well>
J14

> <supplier_cmpd_name>
Ritonavir

> <ctcr_id>
4324

> <supplier_cmpd_id>
HY-90001

> <smiles>
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4

> <pd_targets>
{FTL,NPSR1,CYP2D6,CYP3A4,ABCB1,CYP2C19,CYP3A5,POL,UGT1A1,PROTEASE,CYP2B6,MAPK1,ABCB11,ALDH1A1,KMT2A,MEN1,CYP2C9,MAPT,RORC,AVPR1A,SLCO1B3,SLCO1B1,SLC47A2,OPRK1,TACR2,OPRM1,SLC47A1,SLC22A1,ABCC3,ABCB1A,
NR1I2,TBXAS1,SLCO2B1,SLC22A2,ABCG2,ABCC4}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor",Enzyme,Transporter,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Family A G protein-coupled receptor","Cytochrome P450","Primary 
active transporter",Protease,Transferase,Kinase,Oxidoreductase,Reader,"Nuclear receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 fa
mily 3","ATP-binding cassette","Cysteine protease","Aspartic protease","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 
5","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 2C","Aspartic protease AA clan"
,"Cysteine protease PAC clan","Cytochrome P450 family 2B","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion transporting polypeptides","SLC
47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCC subfamily","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family
 5A","ABCG subfamily","Neuropeptide receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 2C19","Cytochrome P450 3A5","Aspartic protease A2A subfamily",
"Cysteine protease C3A subfamily","Cytochrome P450 2B6","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Vasopressin and oxytocin recept
or","Opioid receptor","Neurokinin receptor","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 5A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","UDP glucuronosyltransferases (UGT)","Kinases (EC 2.7.x.x)","Nuclear hormone r
eceptors","SLC superfamily of solute carriers","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CYP3 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Ret
inoic acid-related orphans","Vasopressin and oxytocin receptors","SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Opioid receptors
","Tachykinin receptors","SLC22 family of organic cation and anion transporters","ABCC subfamily","1I. Vitamin D receptor-like receptors",CYP5,"CYP7 and CYP8 families","ABCG subfamily","Mitogen-activa
ted protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport",Disease,Metabolism,"Immune System","Neuronal System","Gene expression (Transcription)","Signal Transduction","Transport of small molecules","Metabolism of proteins",Hemos
tasis,"Membrane Trafficking","Infectious disease","Biological oxidations","Metabolism of lipids","Abacavir transport and metabolism","Diseases of metabolism","Innate Immune System","Transmission acros
s Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Platelet activation","signaling and aggrega
tion","trans-Golgi Network Vesicle Budding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transp
ort","Metabolic disorders of biological oxidation enzymes","Toll-like Receptor Cascades","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcripti
on Pathway","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine compounds","GPCR downstream signalling",SUMOylation,"Transport of vitamins",nucleosides,"and related
 molecules","Response to elevated platelet cytosolic Ca2+","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Biosynthesis 
of DHA-derived SPMs","Defective UGT1A1 causes hyperbilirubinemia","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Ethanol oxidation","Activation of NMDA receptors and posts
ynaptic events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Organic cation/anion/zwitterion tran
sport","SUMO E3 ligases SUMOylate target proteins","Transport of organic anions","Platelet degranulation","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Biosynthesis
 of maresins","MyD88 cascade initiated on plasma membrane","Synthesis of bile acids and bile salts","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Peptide
 ligand-binding receptors","Recycling of bile acids and salts","MECP2 regulates neuronal receptors and channels","Opioid Signalling","Organic cation transport","SUMOylation of intracellular receptors"
,Eicosanoids,"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha
-hydroxycholesterol","Activation of AMPK downstream of NMDARs","Vasopressin-like receptors","Tachykinin receptors bind tachykinins","G-protein activation","MAPK targets/ Nuclear events mediated by MAP
 kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2B6,CYP2C19,CYP2C8,CYP2C9,CYP2D6,CYP2E1,CYP3A4,CYP3A5,CYP3A7}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{ritonavir,155213-67-5,155213675,Norvir,ABT-538,ABT538,"Abbott 84538",A-84538,A84538,ABBOTT-84538,ABBOTT84538,UNII-O3J8G9O825,UNIIO3J8G9O825,RTV,CHEBI:45409,O3J8G9O825,MFCD00927142,NSC693184,"Ritonavi
r, 98",NSC-693184,NCGC00159462-02,NCGC0015946202,NCGC00183130-01,NCGC0018313001,"Norvir Softgel",DSSTox_CID_28553,DSSToxCID28553,DSSTox-CID-28553,"DSSTox CID 28553",DSSTox_RID_82,DSSToxRID82,DSSTox-RI
D-82,"DSSTox RID 82",T1525,SAM001246783,Ritonavir,CPD000466395}

> <pdid>
PD001134

> <targets>
{Apoptosis,HIV,HIV Protease,SARS-CoV}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{392622}

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
M  END
> <name>
CCI_2022

> <id>
31825

> <plate>
HYCPK24644

> <well>
J8

> <supplier_cmpd_name>
5-Fluorouracil

> <ctcr_id>
604

> <supplier_cmpd_id>
HY-90006

> <smiles>
Oc1ncc(F)c(O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorouracil,5Fluorouracil,fluorouracil,51-21-8,51218,5-FU,5FU,Fluoroplex,Efudex,Adrucil,Carac,"5-fluoropyrimidine-2,4(1H,3H)-dione","5fluoropyrimidine2,4(1H,3H)dione",Fluracil,Fluoroblastin,Kecime
ton,Carzonal,Timazin,Arumel,Efudix,Fluril,5-Fluoracil,5Fluoracil,Fluracilum,Queroplex,Ulup,Phthoruracil,5-fluoro-,5fluoro,19893,S1209,SAM002264615,1500305,Prestw-1203,"NSC 19893",Fluorouracil,CPD00003
8082,FLUOROURACIL,5-fluorouracil}

> <pdid>

> <targets>
{}

> <classes>
{"pyrimidine antimetabolite",antineoplastic,Anti-metabolite}

> <pubchem_cids>
{3385}

$$$$
CCI_2022
  SciTegic11012413012D

 29 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 N   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -7.6953   -0.1561    0.0000 C   0  0
   -8.3054   -1.5264    0.0000 C   0  0
   -7.4237   -2.7399    0.0000 C   0  0
   -5.9319   -2.5831    0.0000 C   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3002    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -2.9166    7.4668    0.0000 O   0  0
   -4.4087    7.6213    0.0000 C   0  0
   -5.0166    6.2500    0.0000 O   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 12  1  0
 10 18  1  0
 18  6  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
  7 28  1  0
 28  2  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
31826

> <plate>
HYCPK24645

> <well>
J19

> <supplier_cmpd_name>
Tadalafil

> <ctcr_id>
4144

> <supplier_cmpd_id>
HY-90009A

> <smiles>
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O

> <pd_targets>
{PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE11A,KCNH2,PDE5A,MAPK1,PDE4A,PDE4B,PDE4C,PDE4D,ACHE}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,"Voltage-gated ion channel",Kinase,Hydrolase,"Phosphodiesterase 6","Phosphodiesterase 11","Potassium channels","Phosphodiesterase 5","Protein Kinase","Phosphodi
esterase 4","Phosphodiesterase 6A","Phosphodiesterase 11A","Voltage-gated potassium channel","Phosphodiesterase 5A","CMGC protein kinase group","Phosphodiesterase 4A","Phosphodiesterase 6C","CMGC prot
ein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cyclic nucleotide turnover/signalling","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Acetylcholine turnover",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Potass
ium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Hemostasis,"Muscle contraction","Immune System",Metabolism,"Signal Transduction","Platelet homeostasis","Cardiac conduction","Innate Immune System","Metabolism of lipids","Signaling by GPCR","Nitric 
oxide stimulates guanylate cyclase","Phase 3 - rapid repolarisation","Toll-like Receptor Cascades","Phospholipid metabolism","GPCR downstream signalling","cGMP effects","Toll Like Receptor 5 (TLR5) Ca
scade","Glycerophospholipid biosynthesis","G alpha (i) signalling events","MyD88 cascade initiated on plasma membrane","Synthesis of PC","Visual phototransduction","MAP kinase activation","The phototr
ansduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the phototransduction cascade","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PDE11A,PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Tadalafil,Cialis,171596-29-5,171596295,Ic351,Tadanafil,ADCIRCA,"IC 351","ICOS 351",Tadalafil(Cialis),"GF 196960",UNII-742SXX0ICT,UNII742SXX0ICT,CHEMBL779,IC-351,IC351,742SXX0ICT,GF-196960,GF196960,"T
adalafil, (6R ,12aS)-","Tadalafil, (6R ,12aS)",CHEBI:71940,LY-450190,LY450190,DSSTox_CID_26786,DSSToxCID26786,DSSTox-CID-26786,"DSSTox CID 26786",DSSTox_RID_81904,DSSToxRID81904,DSSTox-RID-81904,"DSST
ox RID 81904",DSSTox_,DSSTox,DSSTox-,T1398,SAM001246586,1505639,CPD000466321,TADALAFIL}

> <pdid>
PD000348

> <targets>
{Apoptosis,Phosphodiesterase (PDE)}

> <classes>
{erectile dysfunction therapy,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{110635}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  9  1  0
M  END
> <name>
CCI_2022

> <id>
31827

> <plate>
HYCPK24642

> <well>
G7

> <supplier_cmpd_name>
Decitabine

> <ctcr_id>
7375

> <supplier_cmpd_id>
HY-A0004

> <smiles>
NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO)O2

> <pd_targets>
{DNMT1,DNMT3A,DNMT3B}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,Reader,"DNA methyltransferase","Methyl-lysine/arginine binding protein","PWWP domain"}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA methylation proteins"}

> <broad_targets>
{DNMT1,DNMT3A}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{Decitabine,5-Aza-2'-deoxycytidine,5Aza2'deoxycytidine,2353-33-5,2353335,Dacogen,5-Azadeoxycytidine,5Azadeoxycytidine,2'-Deoxy-5-azacytidine,2'Deoxy5azacytidine,AzadC,5-aza-CdR,5azaCdR,5-aza-dC,5azadC
,Dezocitidine,"NSC 127716",Dac,5-aza-2-deoxycytidine,5aza2deoxycytidine,UNII-776B62CQ27,UNII776B62CQ27,5A2dc,NSC-127716,NSC127716,4-Amino-1-(2-deoxy-beta-D-erythro-pentofurano,4Amino1(2deoxybetaDeryth
ropentofurano,T1508,S1200,decitabine}

> <pdid>
PD003319

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{451668}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
CCI_2022

> <id>
31828

> <plate>
HYCPK24638

> <well>
F17

> <supplier_cmpd_name>
Clofarabine

> <ctcr_id>
7109

> <supplier_cmpd_id>
HY-A0005

> <smiles>
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F

> <pd_targets>
{RRM2,PDE2A,RRM1,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Phosphodiesterase,Transferase,"Phosphodiesterase 2","Phosphodiesterase 2A"}

> <pathway_chembl>
{Enzymes,"1.17.4.1 Ribonucleoside-diphosphate reductases","Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Cell Cycle",Hemostasis,Metabolism,Mitotic,"Platelet homeostasis","Metabolism of nucleotides","Mitotic G1 phase and G1/S transition","Nitric oxide stimulates guanylate cyclase","Interconversion of nu
cleotide di- and triphosphates","G1/S Transition","cGMP effects","G1/S-Specific Transcription","E2F mediated regulation of DNA replication","Inhibition of replication initiation of damaged DNA by RB1/
E2F1"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Clofarabine,123318-82-1,123318821,Clolar,Evoltra,Clofarex,CAFdA,Cl-F-Ara-A,ClFAraA,C1-F-Ara-A,C1FAraA,UNII-762RDY0Y2H,UNII762RDY0Y2H,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-a
mine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)9Hpurin6amine,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)adenine,CHEBI:681569,762RDY0Y2H,
T0297,S1218,clofarabine}

> <pdid>
PD001322

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{119182}

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    9.1959   -0.4754    0.0000 Cl  0  0
    6.6959   -0.4754    0.0000 Cl  0  0
    4.1954   -3.3457    0.0000 N   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -3.9246    1.4620    0.0000 C   0  0
   -5.0993    2.3948    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5767   -2.8095    0.0000 S   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15  6  2  0
 15 16  1  0
 16  4  1  0
M  END
> <name>
CCI_2022

> <id>
31829

> <plate>
HYCPK24636

> <well>
F12

> <supplier_cmpd_name>
Talipexole dihydrochloride

> <ctcr_id>
14511

> <supplier_cmpd_id>
HY-A0008

> <smiles>
Cl.Cl.Nc1nc2CCN(CC=C)CCc2s1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"B-HT 920 (dihydrochloride)",HY-A0008,"Talipexole dihydrochloride","Talipexole dihydrochloride"}

> <pdid>
PD013815

> <targets>
{5-HT Receptor,Adrenergic Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
    8.9635   -5.2628    0.0000 O   0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0136   -6.0070    0.0000 N   0  0
   -0.0210   -7.5078    0.0000 S   0  0
   -1.3239   -8.2510    0.0000 O   0  0
   -1.3162   -6.7513    0.0000 O   0  0
    1.2746   -8.2655    0.0000 C   0  0
    1.2663   -9.7654    0.0000 C   0  0
    2.5611  -10.5226    0.0000 C   0  0
    3.8643   -9.7799    0.0000 C   0  0
    3.8726   -8.2799    0.0000 C   0  0
    2.5778   -7.5227    0.0000 C   0  0
    5.1599  -10.5375    0.0000 C   0  0
    5.1525  -12.0375    0.0000 C   0  0
    6.4628   -9.7943    0.0000 C   0  0
    6.4551  -11.2940    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 N   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 N   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5984   -1.4941    0.0000 O   0  0
   -3.8966   -0.7411    0.0000 C   0  0
   -3.8946    0.7597    0.0000 C   0  0
   -5.1921    1.5123    0.0000 O   0  0
   -5.2095   -5.9863    0.0000 C   0  0
   -5.2172   -7.4864    0.0000 N   0  0
   -6.5200   -8.2298    0.0000 C   0  0
   -7.8152   -7.4733    0.0000 C   0  0
   -7.8076   -5.9733    0.0000 C   0  0
   -6.5048   -5.2298    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 11  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 28 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END
> <name>
CCI_2022

> <id>
31830

> <plate>
HYCPK24640

> <well>
M17

> <supplier_cmpd_name>
Bosentan

> <ctcr_id>
57

> <supplier_cmpd_id>
HY-A0013

> <smiles>
O.COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4

> <pd_targets>
{EDNRB,EDNRA,ABCB11,NR1I2,RORC,FFP,ABCC4,ABCC3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Transcription factor",Enzyme,"Family A G protein-coupled receptor","Primary active transporter","Nuclear receptor",Transferase,"Peptide receptor (family A GPCR)","ATP
-binding cassette","Nuclear hormone receptor subfamily 1","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1
 group F","ABCC subfamily","Endothelin receptor","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Nuclear hormone receptors","Endothelin receptors","ABCB subfamily","1I. Vitamin D receptor-like recepto
rs","1F. Retinoic acid-related orphans","ABCC subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Metabolism of proteins","Gene expression (Transcription)",Hemostasis,"Signaling by GPCR","Metabolism of lipids","Post-translational protein modification","RNA Polyme
rase II Transcription","Platelet activation","signaling and aggregation","GPCR ligand binding","Metabolism of steroids",SUMOylation,"Generic Transcription Pathway","Response to elevated platelet cytos
olic Ca2+","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Platelet degranulation","Pepti
de ligand-binding receptors","Synthesis of bile acids and bile salts","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts",
"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{EDNRA,EDNRB}

> <broad_moa>
{"endothelin receptor antagonist"}

> <synonyms>
{"bosentan monohydrate","Bosentan hydrate",157212-55-0,157212550,"Bosentan (hydrate)",UNII-Q326023R30,UNIIQ326023R30,"Bosentan (USAN:INN:BAN)",Q326023R30,C27H31N5O7S,"Ro 47-0203/029","Ro 470203/029","
Tracleer (TN)","Bosentan (USAN)","Bosentan hydrate (JAN)",MLS004774049,SCHEMBL,T6264,S3051,Bosentan,"Bosentan Hydrate"}

> <pdid>
PD009964

> <targets>
{"Endothelin Receptor","ETA Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{185462}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7911    6.0075    0.0000 C   0  0
    9.1416    5.3847    0.0000 N   0  0
   10.1469    6.4980    0.0000 O   0  0
    9.3989    7.7972    0.0000 C   0  0
    7.9312    7.4874    0.0000 C   0  0
    6.9291    8.6036    0.0000 C   0  0
    7.3946   10.0295    0.0000 C   0  0
    8.8623   10.3393    0.0000 C   0  0
    9.3278   11.7652    0.0000 F   0  0
    9.8644    9.2232    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 24  1  0
 30 31  2  0
 31  2  1  0
M  END
> <name>
CCI_2022

> <id>
31831

> <plate>
HYCPK24636

> <well>
D22

> <supplier_cmpd_name>
Paliperidone

> <ctcr_id>
11177

> <supplier_cmpd_id>
HY-A0019

> <smiles>
Cc1c(CCN2CCC(CC2)c2noc3c2ccc(F)c3)c(=O)n2CCCC(O)c2n1

> <pd_targets>
{DRD2,HTR2A,KCNH2,SCN5A,KCND3,HRH1,ADRA1A,ADRA1B,DRD4,HTR1D,DRD3,HTR2C,ADRA2A,ADRA2B,ADRA2C,HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated sodium channel","Mono
amine receptor","Voltage-gated potassium channel","Dopamine receptor","Serotonin receptor","Histamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Voltage-gated sodium channels","Histamin
e receptors",Adrenoceptors,"Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Developmental Biology",Disease,"Signaling by GPCR","Cardiac conduction","Nervous system development","Infectious disease","GPCR ligand binding","Phase 3 - 
rapid repolarisation","Axon guidance","Phase 1 - inactivation of fast Na+ channels","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Leishmania parasite growth and s
urvival","Amine ligand-binding receptors","Interaction between L1 and Ankyrins","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors","Histami
ne receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Paliperidone,144598-75-4,144598754,9-Hydroxyrisperidone,9Hydroxyrisperidone,Invega,C23H27FN4O3,RO76477,PALLIPERIDONE,R-76477,R76477,CHEMBL1621,RO-76477,CHEBI:83804,"144598-75-4 (free base)","14459875
4 (free base)",MFCD00871802,"9-hydroxy risperidone","9hydroxy risperidone","R 76477","HSDB 8148",UNII-838F01T721,UNII838F01T721,Paliperidone/I,T0076}

> <pdid>
PD009928

> <targets>
{5-HT,¦Â-adrenergic receptor,Dopamine,H1 receptor,5-HT Receptor,Adrenergic Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{115237}

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1939   -3.0126    0.0000 C   0  0
   -6.4955   -2.2672    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0  2  0  0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
   10.2968   -2.6271    0.0000 C   0  0
   10.2968   -1.1271    0.0000 C   0  0
    8.9977   -0.3771    0.0000 C   0  0
    7.6987   -1.1271    0.0000 C   0  0
    7.6987   -2.6271    0.0000 C   0  0
    8.9978   -3.3771    0.0000 C   0  0
    6.3974   -0.3793    0.0000 C   0  0
    5.0994   -1.1312    0.0000 O   0  0
    6.3948    1.1207    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  3  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
31832

> <plate>
HYCPK24645

> <well>
F9

> <supplier_cmpd_name>
Alogliptin (Benzoate)

> <ctcr_id>
11110

> <supplier_cmpd_id>
HY-A0023

> <smiles>
Cn1c(=O)cc(n(c1=O)Cc1ccccc1C#N)N1CCC[C@H](C1)N.c1ccc(cc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{850649-62-6,850649626,"850649 62 6",Nesina,SYR-322,SYR322,"SYR 322","Alogliptin, benzoate","Alogliptin (Benzoate)",UNII-EEN99869SC,UNIIEEN99869SC,"UNII EEN99869SC","850649-62-6 (benzoate)","850649626
 (benzoate)","850649 62 6 (benzoate)",EEN99869SC,CHEBI:72324,C18H21N5O2.C7H6O2,"Alogliptin benzoate (USAN:JAN)","Vipidia (TN",T2401,"Alogliptin Benzoate"}

> <pdid>

> <targets>
{DPP-4,Dipeptidyl Peptidase,Ferroptosis}

> <classes>
{Proteases/Proteasome,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16088021}

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  1  0            999 V2000
    5.0987   -6.3787    0.0000 Cl  0  0
   -2.8348  -14.2572    0.0000 C   0  0
   -1.8332  -13.1406    0.0000 C   0  0
   -0.3655  -13.4502    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0  2  0  0  0
   -3.7665  -11.4042    0.0000 N   0  0
   -1.2966  -10.5966    0.0000 C   0  0
    0.1711  -10.9062    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6935   -6.3130    0.0000 C   0  0
   -3.1572   -4.8865    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 16  1  0
 25 19  2  0
 23 26  1  0
M  END
> <name>
CCI_2022

> <id>
31833

> <plate>
HYCPK24636

> <well>
N7

> <supplier_cmpd_name>
Valganciclovir (hydrochloride)

> <ctcr_id>
14592

> <supplier_cmpd_id>
HY-A0032A

> <smiles>
Cl.CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2C(=O)NC(=Nc12)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-A0032A,"Valganciclovir (hydrochloride)","Valganciclovir (hydrochloride)"}

> <pdid>
PD009449

> <targets>
{CMV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.7036   -6.3609    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17  4  1  0
M  END
> <name>
CCI_2022

> <id>
31834

> <plate>
HYCPK24635

> <well>
H9

> <supplier_cmpd_name>
Rufinamide

> <ctcr_id>
2021

> <supplier_cmpd_id>
HY-A0042

> <smiles>
NC(=O)c1cn(Cc2c(F)cccc2F)nn1

> <pd_targets>
{CA5A,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GRM5}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Lyase,"Voltage-gated ion channel","Family C G protein-coupled receptor","Voltage-gated sodium channel","Small molecule receptor (family C GPCR)","Neurotransmi
tter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","G protein-coupled receptors","Voltage-gated ion channels","Metabotropic glutamate receptors","Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Developmental Biology","Reversible hydration of carbon dioxide","Signaling by GPCR","Nervous system development","GPCR downstream signalling","Axon guidance","G alph
a (q) signalling events","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{GRM5,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{Rufinamide,106308-44-5,106308445,Inovelon,Banzel,"1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide","1(2,6Difluorobenzyl)1H1,2,3triazole4carboxamide","Cgp 33101",CGP-33101,CGP33101,"1-((2,6-dif
luorophenyl)methyl)-1H-1,2,3-Triazole-4-carboxamide","1((2,6difluorophenyl)methyl)1H1,2,3Triazole4carboxamide",Xilep,"RUF 331",RUF-331,RUF331,1-((2,1((2,6-difluorophenyl)methyl)triazole-4-,6difluoroph
enyl)methyl)triazole4,T2523,S1256}

> <pdid>
PD002724

> <targets>
{Sodium Channel,Others}

> <classes>
{Transmembrane Transporters,Others}

> <pubchem_cids>
{129228}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 C   0  0
    1.8954   -4.8324    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1213   -2.0950    0.0000 C   0  0
    3.7362   -0.7269    0.0000 O   0  0
    3.9996   -3.3120    0.0000 O   0  0
    5.4928   -3.1608    0.0000 C   0  0
    6.3706   -4.3772    0.0000 C   0  0
    6.1077   -1.7927    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 14  1  0
M  END
> <name>
CCI_2022

> <id>
31835

> <plate>
HYCPK24633

> <well>
K22

> <supplier_cmpd_name>
Malotilate

> <ctcr_id>
1807

> <supplier_cmpd_id>
HY-A0060

> <smiles>
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{malotilate,59937-28-9,59937289,"NKK 105",NKK-105,NKK105,"Diisopropyl 1,3-dithiol-2-ylidenemalonate","Diisopropyl 1,3dithiol2ylidenemalonate","dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate","di
propan2yl 2(1,3dithiol2ylidene)propanedioate",UNII-RV59PND975,UNIIRV59PND975,"Diisopropyl 2-(1,3-dithiol-2-ylidene)malonate","Diisopropyl 2(1,3dithiol2ylidene)malonate",Kantec,1,"3-Dithiol-2-ylidenepr
opanedioic acid","3Dithiol2ylidenepropanedioic acid",T6576,S1137,Malotilate}

> <pdid>
PD011120

> <targets>
{Others,Lipoxygenase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4006}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  5  9  1  6
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
CCI_2022

> <id>
31836

> <plate>
HYCPK24644

> <well>
H18

> <supplier_cmpd_name>
Trifluridine

> <ctcr_id>
6127

> <supplier_cmpd_id>
HY-A0061

> <smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F

> <pd_targets>
{ALOX12,TMK,LMNA,UL23,AMPC,LMP1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein",Transferase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","2.1.1.- Methyltransferases",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Biosynthesis of DPA-derived SPMs",
"Mitotic Metaphase and Anaphase","G1/S Transition","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","G1/S-Specific Transcription","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{RESTW105,Trifluridine,TRIFLUOROTHYMIDINE,70-00-8,70008,Viroptic,5-Trifluorothymidine,5Trifluorothymidine,Trifluoromethyldeoxyuridine,Trifluridina,Virophta,F3TDR,Trifluridinum,5-(Trifluoromethyl)deoxy
uridine,5(Trifluoromethyl)deoxyuridine,5-Trifluoromethyl-2-deoxyuridine,5Trifluoromethyl2deoxyuridine,"Trifluorothymine deoxyriboside",F3DTh,75520,Prestw-1056}

> <pdid>
PD001241

> <targets>
{HSV,Nucleoside Antimetabolite/Analog,Thymidylate Synthase}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6256}

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  0  0            999 V2000
    6.3990   -0.0062    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
   -9.0763    2.2508    0.0000 C   0  0
   -7.7782    3.0025    0.0000 N   0  0
  -10.4029    2.9849    0.0000 C   0  0
  -11.7028    3.7334    0.0000 C   0  0
   -9.1049    3.7367    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6968   -0.7682    0.0000 C   0  0
  -12.9948   -1.5200    0.0000 C   0  0
  -14.2949   -0.7719    0.0000 C   0  0
  -15.5920   -1.5268    0.0000 O   0  0
  -15.5878   -3.0268    0.0000 C   0  0
  -14.2970    0.7281    0.0000 C   0  0
  -15.5963    1.4794    0.0000 O   0  0
  -15.5963    2.9794    0.0000 C   0  0
  -12.9991    1.4800    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 21  1  0
  7 31  1  0
 31 32  2  0
 32  4  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
31837

> <plate>
HYCPK24640

> <well>
J14

> <supplier_cmpd_name>
Verapamil (hydrochloride)

> <ctcr_id>
16094

> <supplier_cmpd_id>
HY-A0064

> <smiles>
Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(±)-Verapamil (hydrochloride)","CP-16533-1 (hydrochloride)",HY-A0064,"Verapamil (hydrochloride)","Verapamil (hydrochloride)"}

> <pdid>
PD009864

> <targets>
{Calcium Channel,Cytochrome P450,P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
31838

> <plate>
HYCPK24641

> <well>
I17

> <supplier_cmpd_name>
Oxybenzone

> <ctcr_id>
2366

> <supplier_cmpd_id>
HY-A0067

> <smiles>
COc1ccc(c(O)c1)C(=O)c2ccccc2

> <pd_targets>
{ALDH1A1,HPGD,LMNA,CYP2D6,CYP1A2,LIPE,HTT,CYP2C19,PGR,AR}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Transcription factor",Oxidoreductase,"Cytochrome P450",Hydrolase,"Nuclear receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Nucle
ar hormone receptor subfamily 3","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 2D6","Cytochrome P4
50 1A1","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Cytochrome P450",Hydrolases,"Nuclear hormone receptors","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP1 family","Steroid hormone recep
tors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of proteins","Biological oxidations","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Post-translational protein
 modification","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Triglyceride metabolism","Generic Transcription Pathway",SUMOylation,"E
thanol oxidation","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Triglyceride catabolism","Transcriptional Regulation by MECP2","SU
MO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Biosynthesis of D-series resolvins","Mitotic Anaphase",Xenobiotics,"Regulation of MECP2 expression and activity","SUMOyl
ation of intracellular receptors","RUNX2 regulates bone development","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","RUNX2 reg
ulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{LIPE}

> <broad_moa>
{"lipase inhibitor"}

> <synonyms>
{oxybenzone,131-57-7,131577,2-HYDROXY-4-METHOXYBENZOPHENONE,2HYDROXY4METHOXYBENZOPHENONE,Benzophenone-3,Benzophenone3,(2-hydroxy-4-methoxyphenyl)(phenyl)methanone,(2hydroxy4methoxyphenyl)(phenyl)metha
none,4-Methoxy-2-hydroxybenzophenone,4Methoxy2hydroxybenzophenone,Oxybenzon,2-Benzoyl-5-methoxyphenol,2Benzoyl5methoxyphenol,"Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-","Methanone, (2hydroxy4metho
xyphenyl)phenyl",Anuvex,Benzophe,T0499,1500451,Prestw-887,Oxybenzone,OXYBENZONE}

> <pdid>
PD001821

> <targets>
{Apoptosis,Autophagy,RAR/RXR}

> <classes>
{ultraviolet screen,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4632}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    1.4157   -5.0351    0.0000 C   0  0
    1.8059   -3.5867    0.0000 C   0  0  1  0  0  0
    3.2554   -3.2009    0.0000 O   0  0
    0.7500   -2.5287    0.0000 C   0  0  2  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -2.9472    2.3279    0.0000 O   0  0
   -3.7540   -0.1415    0.0000 O   0  0
   -0.0031    2.7742    0.0000 S   0  0
   -1.3040    3.5228    0.0000 C   0  0
   -1.6525    4.9446    0.0000 C   0  0
   -3.1000    4.5512    0.0000 N   0  0
   -2.7066    3.1037    0.0000 C   0  0
   -4.4023    5.2970    0.0000 C   0  0
   -4.8225    6.7122    0.0000 N   0  0
   -6.3224    6.7320    0.0000 C   0  0
   -6.8047    5.3117    0.0000 C   0  0
   -5.6030    4.4141    0.0000 S   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  3
  9 10  1  0
  5 10  1  6
 10 11  1  0
  4 11  1  1
 11 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <name>
CCI_2022

> <id>
31839

> <plate>
HYCPK24636

> <well>
L22

> <supplier_cmpd_name>
Tebipenem

> <ctcr_id>
14575

> <supplier_cmpd_id>
HY-A0076

> <smiles>
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC3CN(C3)C4=NCCS4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LJC 11036",HY-A0076,Tebipenem,Tebipenem}

> <pdid>
PD012325

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   1  -1   5   1
M  END
> <name>
CCI_2022

> <id>
31840

> <plate>
HYCPK24637

> <well>
O7

> <supplier_cmpd_name>
Methacholine (chloride)

> <ctcr_id>
2790

> <supplier_cmpd_id>
HY-A0083

> <smiles>
[Cl-].CC(C[N+](C)(C)C)OC(C)=O

> <pd_targets>
{CHRM4,CHRM2,CHRM3,CHRM1,DRD5,GALR3,BLM,MAPT,CHRM5,TSHR,LEF}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Family A G protein-coupled receptor",Protease,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Metallo protease","Mo
noamine receptor","Short peptide receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Acetylcholine receptor","Dopamine receptor","Galanin receptor","Metallo protease M34 fam
ily"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors","Galanin receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Neuronal System","Signaling by GPCR","Infectious disease","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","GPCR ligand binding","L
eishmania infection","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Class A/1 (Rhodopsin-like receptors)","Leish
mania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax
 toxins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","HDR through Homologous Recombination (HRR)","Post NMD
A receptor activation events","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream
 of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM2,CHRM4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Methacholine chloride",62-51-1,62511,"Acetyl-beta-methylcholine chloride","Acetylbetamethylcholine chloride",Provocholine,"Mecholyl chloride","Methacholine (chloride)","Acetyl-2-methylcholine Chlori
de","Acetyl2methylcholine Chloride","1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride","1Propanaminium, 2(acetyloxy)N,N,Ntrimethyl, chloride",(2-Aceto,(2Aceto,T1682,1500391,Prestw-759,"Methac
holine Chloride","METHACHOLINE CHLORIDE"}

> <pdid>
PD009277

> <targets>
{mAChR}

> <classes>
{diagnostic aid,cholinergic,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6114}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
   12.9943   -3.0183    0.0000 C   0  0
   11.6940   -3.7662    0.0000 C   0  0
   10.3950   -3.0145    0.0000 C   0  0
    9.0941   -3.7628    0.0000 C   0  0
    7.7951   -3.0111    0.0000 C   0  0
    7.7939   -1.5103    0.0000 C   0  0
    9.0919   -0.7585    0.0000 C   0  0
    6.4941   -3.7594    0.0000 C   0  0
    5.1951   -3.0077    0.0000 O   0  0
    3.8941   -3.7560    0.0000 C   0  0
    3.8922   -5.2560    0.0000 O   0  0
    2.5951   -3.0043    0.0000 C   0  0
    2.5971   -1.5036    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7569    0.0000 C   0  0
    3.9042    0.7432    0.0000 C   0  0
    5.2057    1.4888    0.0000 C   0  0
    6.5022    0.7345    0.0000 C   0  0
    6.4972   -0.7655    0.0000 C   0  0
    5.1957   -1.5111    0.0000 C   0  0
    1.2941   -3.7526    0.0000 C   0  0
   -0.0061   -4.5005    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 12 26  1  0
 26 27  3  0
M  END
> <name>
CCI_2022

> <id>
31841

> <plate>
HYCPK24635

> <well>
K22

> <supplier_cmpd_name>
Octocrylene

> <ctcr_id>
10907

> <supplier_cmpd_id>
HY-A0087

> <smiles>
CCCCC(CC)COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N

> <pd_targets>
{ALDH1A1,RORC,LMNA,LEF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein",Oxidoreductase,"Nuclear receptor",Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Metallo protease","Nuclear hormone recepto
r subfamily 1 group F","Cysteine protease CA clan","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle",Disease,"Biological oxidations","RNA Polymerase II Transcription",Mitotic,"Infectious disease","Phase I - Functionalization of compounds","Ge
neric Transcription Pathway","M Phase","Uptake and actions of bacterial toxins","Ethanol oxidation","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Uptake and function of anthr
ax toxins","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Octocrylene,6197-30-4,6197304,"2-Ethylhexyl 2-cyano-3,3-diphenylacrylate","2Ethylhexyl 2cyano3,3diphenylacrylate",Octocrilene,"2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester","2Propenoic
 acid, 2cyano3,3diphenyl, 2ethylhexyl ester","2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate","2ethylhexyl 2cyano3,3diphenylprop2enoate","2-Cyano-3,3-diphenylacrylic Acid 2-Ethylhexyl Ester","2Cyano3,
3diphenylacrylic Acid 2Ethylhexyl Ester",T0402}

> <pdid>
PD000150

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{22571}

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    9.6061   -2.1359    0.0000 Na  0  3
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 O   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  5
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 C   0  0
   -3.8912    5.2570    0.0000 O   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 C   0  0
    7.0226   -7.7470    0.0000 S   0  0
    5.5724   -8.1304    0.0000 C   0  0
    5.0302   -9.5289    0.0000 N   0  0
    4.7596   -6.8697    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 26  1  0
M  CHG  2   1   1  19  -1
M  END
> <name>
CCI_2022

> <id>
31842

> <plate>
HYCPK24636

> <well>
N15

> <supplier_cmpd_name>
Cefotaxime (sodium salt)

> <ctcr_id>
1898

> <supplier_cmpd_id>
HY-A0088

> <smiles>
[Na+].CO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW13,"RESTW 13","CEFOTAXIME SODIUM","CEFOTAXIME SODIUM SALT",64485-93-4,64485934,"64485 93 4","HR 756","(+)-Cefotaxime sodium salt","(+)Cefotaxime sodium salt","(+) Cefotaxime sodium salt","Sodium
 cefotaxime","Cefotaxime (sodium salt)","RU 2",Prestw-139,"Cefotaxime sodium salt"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{10695961}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    6.3933   -2.6293    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
31843

> <plate>
HYCPK24640

> <well>
J3

> <supplier_cmpd_name>
Pargyline (hydrochloride)

> <ctcr_id>
16095

> <supplier_cmpd_id>
HY-A0091

> <smiles>
Cl.CN(CC#C)Cc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-A0091,"Pargyline (hydrochloride)","Pargyline (hydrochloride)"}

> <pdid>
PD009438

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.3131   -0.6260    0.0000 C   0  0
   -1.5036    1.8660    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9  2  1  0
  9 10  2  0
M  END
> <name>
CCI_2022

> <id>
31844

> <plate>
HYCPK24640

> <well>
J6

> <supplier_cmpd_name>
Trimethadione

> <ctcr_id>
4256

> <supplier_cmpd_id>
HY-A0092

> <smiles>
CN1C(=O)OC(C)(C)C1=O

> <pd_targets>
{LMNA,CACNA1G,CACNA1H,CACNA1I}

> <pathway_gtopdb>
{"Other nuclear protein","Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Mitotic,"Nervous system development","M Phase","Axon guidance","Mitotic Metaphase and Anaphase","NCAM signaling for neurite out-growth","Mitotic Anaphase","NCAM1 
interactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"oxazolidine antiepileptic"}

> <synonyms>
{RESTW51,trimethadione,127-48-0,127480,Tridione,Troxidone,Trimetadione,Trimethadion,Trimetin,Absentol,Convenixa,Convexina,Epidione,Petidion,Petimalin,Tioxanona,Tridilona,Trimedal,Trimethin,Trioxanona,
Absetil,Epixal,Petidon,Petilep,Ptimal,Tridion,Edion,Minoalev,T0283,Prestw-515,Trimethadione}

> <pdid>
PD000389

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5576}

$$$$
CCI_2022
  SciTegic11012413012D

 76 83  0  0  1  0            999 V2000
    3.9075   -3.7444    0.0000 C   0  0
    2.6060   -2.9986    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -2.5951    7.5008    0.0000 O   0  0
   -1.2942    8.2494    0.0000 C   0  0
   -1.2890    9.7494    0.0000 C   0  0
    0.0126   10.4949    0.0000 C   0  0
    0.0147   11.9958    0.0000 O   0  0
   -1.2835   12.7488    0.0000 C   0  0
   -1.2836   14.2488    0.0000 C   0  0
   -2.5827   14.9988    0.0000 C   0  0
   -2.5827   16.4988    0.0000 O   0  0
   -3.8817   14.2488    0.0000 C   0  0
   -5.1807   14.9988    0.0000 O   0  0
   -3.8817   12.7488    0.0000 C   0  0
   -5.1807   11.9988    0.0000 C   0  0
   -2.5826   11.9988    0.0000 O   0  0
    1.3091    9.7405    0.0000 C   0  0
    2.6107   10.4860    0.0000 O   0  0
    1.3039    8.2405    0.0000 C   0  0
    2.6004    7.4860    0.0000 C   0  0
    0.0023    7.4949    0.0000 O   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6129   -7.4958    0.0000 O   0  0
   -1.3147   -8.2488    0.0000 C   0  0
   -1.3146   -9.7488    0.0000 C   0  0
   -0.0155  -10.4988    0.0000 C   0  0
   -0.0186  -11.9997    0.0000 O   0  0
   -1.3194  -12.7482    0.0000 C   0  0
   -1.3247  -14.2483    0.0000 C   0  0
   -2.6263  -14.9938    0.0000 C   0  0
   -3.9452  -15.7083    0.0000 C   0  0
   -1.3125  -15.7176    0.0000 O   0  0
   -3.9228  -14.2393    0.0000 C   0  0
   -5.2244  -14.9848    0.0000 O   0  0
   -3.9176  -12.7393    0.0000 C   0  0
   -5.2140  -11.9848    0.0000 C   0  0
   -2.6160  -11.9938    0.0000 O   0  0
    1.2835   -9.7488    0.0000 C   0  0
    2.5825  -10.4988    0.0000 O   0  0
    1.2835   -8.2488    0.0000 C   0  0
    2.5825   -7.4988    0.0000 C   0  0
   -0.0155   -7.4988    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 O   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1985   -2.9860    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    6.4964    0.7591    0.0000 C   0  0
    7.7996   -1.4883    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 16  1  0
 14 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 12  1  0
 10 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34  8  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37  6  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40  4  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 50  1  0
 48 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 46  1  0
 44 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  1  0
 69 42  1  0
  3 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  6
 72 74  1  0
 74 75  1  1
 74 76  1  0
M  END
> <name>
CCI_2022

> <id>
31845

> <plate>
HYCPK24644

> <well>
H22

> <supplier_cmpd_name>
Plicamycin

> <ctcr_id>
71

> <supplier_cmpd_id>
HY-A0122

> <smiles>
CO[C@@H]([C@@H]1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1OC6CC(OC7CC(OC8CC(C)(O)C(O)C(C)O8)C(O)C(C)O7)C(O)C(C)O6)C(=O)[C@@H](O)[C@@H](C)O

> <pd_targets>
{NR1I2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{plicamycin,Mitramycin,"mithramycin a","Aureolic acid","Aurelic acid","Antibiotic LA 7017",18378-89-7,18378897,A-2371,A2371,NSC24559,PA-144,PA144,"MTM A",CHEMBL413720,SCHEMBL14066059,NSC760145,AKOS030
213136,CCG-208236,CCG208236,EC-7071,EC7071,NSC-760145,NCGC00160390-01,NCGC0016039001,NCI60_004287,NCI60004287,NCI60-004287,"NCI60 004287",24559,"NSC 24559",Plicamycin}

> <pdid>
PD004081

> <targets>
{Antibiotic,Bacterial,DNA/RNA Synthesis}

> <classes>
{Nucleic Acid Synthesis Inhibitors,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6326719}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  1  6
 12 14  1  0
 14  5  1  0
 14 15  1  1
M  END
> <name>
CCI_2022

> <id>
31846

> <plate>
HYCPK24633

> <well>
M4

> <supplier_cmpd_name>
N-Acetyl-D-glucosamine

> <ctcr_id>
468

> <supplier_cmpd_id>
HY-A0132

> <smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <pd_targets>
{KLRB1A,NAGLU,AMPC}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism",Mucopolysaccharidoses,"MPS IIIB - Sanfilippo syndrome B"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{acetylglucosamine,N-Acetyl-beta-D-glucosamine,NAcetylbetaDglucosamine,N-acetylglucosamine,Nacetylglucosamine,2-acetamido-2-deoxy-beta-D-glucopyranose,2acetamido2deoxybetaDglucopyranose,Beta-N-Acetylg
lucosamine,BetaNAcetylglucosamine,betaGlcNAc,CHEBI:28009,GlcNAc-beta,GlcNAcbeta,"N-Acetyl Glucosamine","NAcetyl Glucosamine",N-((2R,N((2R,3R,4R,5S,6R)-2,6R)2,4,5-trihydroxy-6-(hydrox,5trihydroxy6(hydr
ox,T4514,T4725,T4708,1500715,N-Acetyl-D-Glucosamine,N-Acetyl-D-mannosamine,N-Acetyl-D-galactosamine,ACETYLGLUCOSAMINE}

> <pdid>
PD001620

> <targets>
{Endogenous Metabolite}

> <classes>
{antiarthritic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24139}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
M  END
> <name>
CCI_2022

> <id>
31847

> <plate>
HYCPK24636

> <well>
I12

> <supplier_cmpd_name>
Chlorphenesin

> <ctcr_id>
11379

> <supplier_cmpd_id>
HY-A0133

> <smiles>
OCC(O)COc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{AI3-24623,AI324623,chlorphenesin,104-29-0,104290,"3-(4-Chlorophenoxy)-1,2-propanediol","3(4Chlorophenoxy)1,2propanediol",Chlorophenesin,"3-(4-chlorophenoxy)propane-1,2-diol","3(4chlorophenoxy)propane
1,2diol",Adermykon,Gecophen,Demykon,Mycil,Chlorphenesinum,"p-Chlorophenyl glyceryl ether","pChlorophenyl glyceryl ether",Chlorphenesine,Clorfenesina,1,2-Pro,2Pro,T4507,Chlorphenesin}

> <pdid>
PD009685

> <targets>
{Histamine relase,Bacterial,Fungal}

> <classes>
{Immunology/Inflammation,Anti-infection}

> <pubchem_cids>
{7697}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    8.9878    7.8567    0.0000 C   0  0
    7.9821    8.9696    0.0000 C   0  0
    8.4432   10.3970    0.0000 C   0  0
    7.4375   11.5100    0.0000 C   0  0
    5.9708   11.1956    0.0000 C   0  0
    5.5098    9.7682    0.0000 C   0  0
    6.5154    8.6551    0.0000 C   0  0
    6.0519    7.2277    0.0000 N   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 N   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.4883    5.0050    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
31848

> <plate>
HYCPK24637

> <well>
K17

> <supplier_cmpd_name>
Dapiprazole (hydrochloride)

> <ctcr_id>
11344

> <supplier_cmpd_id>
HY-A0142A

> <smiles>
Cc1ccccc1N1CCN(CC1)CCc1nnc2n1CCCC2.Cl

> <pd_targets>
{ADRA1B,ADRA1A,ADRA1D,HTR2A,HTR1A,HTR2C,ADRA2B,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors",Adrenoceptors,"Serotonin receptors"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Dapiprazole hydrochloride",72822-13-0,72822130,"Dapiprazole HCl","Dapiprazole (hydrochloride)",Rev-Eyes,RevEyes,Glamidolo,UNII-DS9UJN1I0X,UNIIDS9UJN1I0X,Reversil,DS9UJN1I0X,"AF 2139",DAPIPRAZOLEHYDR
OCHLORIDE,"Dapiprazole hydrochloride (USAN)",Remydrial,AF-21,AF21,T3996,"Dapiprazole Hydrochloride"}

> <pdid>
PD010115

> <targets>
{¦Á1-adrenergic receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6917787}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.6876   -4.1268    0.0000 Cl  0  0
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 12  1  0
 26 20  1  0
  8 27  1  0
 27 28  1  0
 28  5  1  0
M  END
> <name>
CCI_2022

> <id>
31849

> <plate>
HYCPK24637

> <well>
I17

> <supplier_cmpd_name>
Zuclopenthixol

> <ctcr_id>
3908

> <supplier_cmpd_id>
HY-A0163

> <smiles>
Cl.OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(Cl)cc24)CC1

> <pd_targets>
{CYP2D6,LMNA,CYP2C19,DRD2,CYP3A4,RORC,CYP1A2,HTR6,DRD5,ADRA1A,ADRA2A,HTR2A,HRH1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 2","Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome
 P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 2C19","Dopamine receptor","Cytochrome P450 3A4","Nuclear hormone rece
ptor subfamily 1 group F member 3","Cytochrome P450 1A1","Serotonin receptor","Adrenergic receptor","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Dopamine receptors","CYP3 family","1F. Retinoic acid-related orp
hans","CYP1 family","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction",Disease,"Gene expression (Transcription)","Biological oxidations",Mitotic,"Signaling by GPCR","Infectious disease","Metabolism of lipids","RNA Polymerase
 II Transcription","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription 
Pathway","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Biosynthesis of DHA-derived S
PMs","Transcriptional regulation by RUNX3",Xenobiotics,"Mitotic Anaphase","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin
s","RUNX3 Regulates Immune Response and Cell Migration","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthes
is of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Serotonin receptors","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,DRD1,DRD2,DRD5,HRH1,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Zuclopenthixol hydrochloride",MLS002154089,NSC329015,SMR001233397,"Chlorpenthixol dihydrochloride","FDA 0199",NSC64087,"W 2304",SCHEMBL1230995,CHEMBL1437855,HMS1571G17,NSC-64087,NSC-329015,SR-010008
38824,SR01000838824,SR-01000838824-2,SR010008388242,T4117,Prestw-998,Zuclopenthixol}

> <pdid>
PD009440

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25102584}

$$$$
CCI_2022
  SciTegic11012413012D

 55 58  0  0  1  0            999 V2000
   34.4232    0.3750    0.0000 2H+ 0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
   12.9006    0.0004    0.0000 C   0  0
   14.1999    0.7500    0.0000 N   0  0
   15.4999    0.0000    0.0000 C   0  0
   16.7999    0.7500    0.0000 C   0  0  2  0  0  0
   16.7999    2.2500    0.0000 O   0  0
   18.0999    0.0000    0.0000 C   0  0  1  0  0  0
   18.0999   -1.5000    0.0000 O   0  0
   19.3999    0.7500    0.0000 C   0  0  2  0  0  0
   19.3999    2.2500    0.0000 O   0  0
   20.6999    0.0000    0.0000 C   0  0  2  0  0  0
   20.6999   -1.5000    0.0000 O   0  0
   21.9999    0.7500    0.0000 C   0  0
   23.2991    0.0004    0.0000 O   0  0
   31.9227   -2.6365    0.0000 O   0  0
   31.0410   -1.4230    0.0000 C   0  0
   31.5046    0.0036    0.0000 C   0  0
   30.2910    0.8852    0.0000 N   0  0
   29.8389    2.2962    0.0000 C   0  0
   28.3389    2.2961    0.0000 C   0  0
   27.8754    0.8696    0.0000 N   0  0
   26.7441    0.0024    0.0000 C   0  0
   27.2534   -1.4085    0.0000 C   0  0
   26.4112   -2.6498    0.0000 O   0  0
   28.7526   -1.3602    0.0000 O   0  5
   29.0775    0.0036    0.0000 Gd  0  1
   29.6179   -1.3879    0.0000 N   0  0
   31.1176   -1.3593    0.0000 C   0  0
   31.5539    0.0758    0.0000 C   0  0
   28.4599   -2.3417    0.0000 C   0  0
   27.1990   -1.5293    0.0000 C   0  0
   25.8005   -2.0718    0.0000 O   0  0
   27.5820   -0.0790    0.0000 O   0  5
   28.6241   -2.3797    0.0000 C   0  0
   27.3533   -1.5828    0.0000 C   0  0
   25.9617   -2.1425    0.0000 O   0  0
   27.7185   -0.1279    0.0000 O   0  5
   29.5410   -1.4230    0.0000 O   0  5
   30.3248    0.7708    0.0000 O   0  5
   29.8965    2.2084    0.0000 C   0  0
   30.8078    3.3998    0.0000 O   0  0
   28.3969    2.2453    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 31  1  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 31  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 39  1  0
 40 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 39  1  0
 39 51  1  0
 51 29  1  0
 39 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 34  1  0
M  CHG  6  38  -1  39   3  46  -1  50  -1  51  -1  52  -1
A    1
2H+
M  END
> <name>
CCI_2022

> <id>
31850

> <plate>
HYCPK24635

> <well>
M16

> <supplier_cmpd_name>
Gadopentetate (dimeglumine)

> <ctcr_id>
14410

> <supplier_cmpd_id>
HY-A0167

> <smiles>
['2H+'].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C1C[N]23CC[N]45CC(=O)[O-][Gd+3]2467([N](CC3)(CC(=O)[O-]6)CC(=O)[O-]7)([O-]1)[O-]C(=O)C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SH-L-451A,"Gadopentetic acid dimeglumine salt",HY-A0167,"Gadopentetate (dimeglumine)","Gadopentetate (dimeglumine)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1901    2.5061    0.0000 O   0  0
   -7.1014    3.6985    0.0000 P   0  0
   -6.5256    5.0836    0.0000 O   0  0
   -8.5889    3.5052    0.0000 O   0  0
   -8.0128    4.8899    0.0000 O   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 O   0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9973   -3.8571    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  6
M  END
> <name>
CCI_2022

> <id>
31851

> <plate>
HYCPK24633

> <well>
M6

> <supplier_cmpd_name>
Adenosine monophosphate

> <ctcr_id>
15971

> <supplier_cmpd_id>
HY-A0181

> <smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMP,HY-A0181,"Adenosine monophosphate","Adenosine monophosphate"}

> <pdid>
PD001648

> <targets>
{AMPK,"Endogenous Metabolite"}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  1  0            999 V2000
   -7.2216  -10.1965    0.0000 C   0  0
   -5.9242   -9.4437    0.0000 C   0  0
   -5.9265   -7.9429    0.0000 C   0  0
   -4.6283   -7.1897    0.0000 C   0  0
   -4.6306   -5.6889    0.0000 C   0  0
   -3.3324   -4.9357    0.0000 C   0  0
   -3.3347   -3.4349    0.0000 C   0  0
   -2.0366   -2.6817    0.0000 C   0  0
   -2.0388   -1.1808    0.0000 C   0  0
   -3.3392   -0.4332    0.0000 O   0  0
   -0.7500   -0.4330    0.0000 C   0  0  1  0  0  0
    0.7500   -0.4330    0.0000 O   0  0
    0.0000    0.8660    0.0000 C   0  0  1  0  0  0
   -0.0032    2.3561    0.0000 C   0  0
    1.2944    3.1085    0.0000 N   0  0
   -1.3034    3.1041    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11  9  1  6
 11 12  1  0
 12 13  1  0
 13 11  1  0
 13 14  1  6
 14 15  1  0
 14 16  2  0
M  END
> <name>
CCI_2022

> <id>
31852

> <plate>
HYCPK24646

> <well>
G20

> <supplier_cmpd_name>
Cerulenin

> <ctcr_id>
8250

> <supplier_cmpd_id>
HY-A0210

> <smiles>
C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O

> <pd_targets>
{ALDH1A1,MAPT,F13A1,FASN,THRB,POL,FABB,FABF,FABH}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor",Oxidoreductase,Aminoacyltransferase,Transferase,"Nuclear receptor",Protease,"Protein-glutamine glutamyl-transferase","Nuclear hormone receptor 
subfamily 1","Aspartic protease","Nuclear hormone receptor subfamily 1 group A","Aspartic protease AA clan","Nuclear hormone receptor subfamily 1 group A member 2","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"2.3.1.-  Acyltransferases","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Hemostasis,"Metabolism of proteins","Biological oxidations","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Metabolism of lipid
s","Post-translational protein modification","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Response to elevated platelet cytosolic Ca2+"
,"Metabolism of steroids",SUMOylation,"Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Platelet degranulation","Regulation of cholesterol biosynthesis by SREBP (SREBF)","SUM
O E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","Activation of gene expression by SREBF (SREBP)","SUMOylation of intracellular receptors","Activation of AMPK downstream 
of NMDARs"}

> <broad_targets>
{FASN}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{cerulenin,17397-89-6,17397896,Helicocerin,UNII-MF286Y830Q,UNIIMF286Y830Q,"(2R,3S)-3-((4E,7E)-nona-4,7-dienoyl)oxirane-2-carboxamide","(2R,3S)3((4E,7E)nona4,7dienoyl)oxirane2carboxamide","2,3-Epoxy-4-
oxo-7,10-dodecadienamide","2,3Epoxy4oxo7,10dodecadienamide",CHEMBL45627,CHEBI:171741,MF286Y830Q,MFCD00077686,(2R,3S)-3-((4E,3S)3((4E,7E)-Nona-4,7E)Nona4,7-dienoyl)-oxirane-2-,7dienoyl)oxirane2,1000564
7,Cerulenin}

> <pdid>
PD003433

> <targets>
{Antibiotic,Fatty Acid Synthase (FASN),Fungal}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5282054}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -7.8076   -5.9863    0.0000 C   0  0
   -9.1029   -5.2299    0.0000 C   0  0
  -10.4057   -5.9733    0.0000 C   0  0
  -10.4133   -7.4733    0.0000 C   0  0
   -9.1180   -8.2298    0.0000 C   0  0
   -7.8152   -7.4864    0.0000 C   0  0
   -6.5194   -8.2433    0.0000 C   0  0
   -5.1639   -7.6313    0.0000 N   0  0
   -4.1676   -8.7526    0.0000 N   0  0
   -4.9262  -10.0467    0.0000 N   0  0
   -6.3913   -9.7251    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 11 30  1  0
 30  6  1  0
 30 31  2  0
 31  2  1  0
M  END
> <name>
CCI_2022

> <id>
31853

> <plate>
HYCPK24640

> <well>
K15

> <supplier_cmpd_name>
Tasosartan

> <ctcr_id>
15206

> <supplier_cmpd_id>
HY-A0250

> <smiles>
Cc1nc(C)c2CCC(=O)N(Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"WAY-ANA 756",HY-A0250,Tasosartan,Tasosartan}

> <pdid>

> <targets>
{Angiotensin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  1  0            999 V2000
    1.8949   -4.8318    0.0000 Li  0  0
    1.0157   -3.6164    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0  1  0  0  0
    0.8795    2.4866    0.0000 C   0  0
    2.0931    1.6049    0.0000 C   0  0
    3.5746    1.8396    0.0000 O   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0097   -3.2952    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9  6  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
31854

> <plate>
HYCPK24636

> <well>
K18

> <supplier_cmpd_name>
Clavulanate (lithium)

> <ctcr_id>
14564

> <supplier_cmpd_id>
HY-A0256B

> <smiles>
[Li]OC(=O)[C@@H]1N2[C@@H](CC2=O)O/C/1=C\CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-A0256B,"Clavulanate (lithium)","Clavulanate (lithium)"}

> <pdid>
PD127386

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 56  0  0  1  0            999 V2000
   -5.6256   -5.6904    0.0000 C   0  0
   -5.1619   -7.1170    0.0000 S   0  0
   -3.6940   -7.4297    0.0000 C   0  0
   -3.2301   -8.8570    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0  2  0  0  0
   -0.7600   -8.0526    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2445   -5.8214    0.0000 N   0  0
    1.7084   -7.2487    0.0000 C   0  0
    0.7045   -8.3632    0.0000 O   0  0
    3.1763   -7.5614    0.0000 C   0  0
    3.6403   -8.9887    0.0000 C   0  0
    5.1081   -9.3015    0.0000 N   0  0
    5.5721  -10.7288    0.0000 C   0  0
    4.5682  -11.8434    0.0000 O   0  0
    7.0400  -11.0416    0.0000 O   0  0
    7.5040  -12.4689    0.0000 C   0  0
    8.9710  -12.7815    0.0000 C   0  0
    7.9670  -13.8956    0.0000 C   0  0
    6.5001  -13.5834    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -0.3182  -10.8030    0.0000 O   0  0
   -2.2988  -11.7138    0.0000 N   0  0
   -1.8332  -13.1406    0.0000 C   0  0  1  0  0  0
   -0.3641  -13.4473    0.0000 C   0  0
    0.6368  -12.3290    0.0000 C   0  0
    0.3247  -11.3790    0.0000 O   0  0
    2.1052  -12.6356    0.0000 O   0  0
   -2.8354  -14.2578    0.0000 C   0  0
   -4.3031  -13.9482    0.0000 O   0  0
   -2.3698  -15.6846    0.0000 N   0  0
   -3.3720  -16.8018    0.0000 C   0  0  1  0  0  0
   -2.9064  -18.2286    0.0000 C   0  0
   -3.9086  -19.3458    0.0000 C   0  0
   -3.4454  -20.7725    0.0000 C   0  0
   -4.4492  -21.8871    0.0000 C   0  0
   -5.9164  -21.5750    0.0000 C   0  0
   -6.3797  -20.1483    0.0000 C   0  0
   -5.3758  -19.0338    0.0000 C   0  0
   -4.8411  -16.4951    0.0000 C   0  0
   -5.3094  -15.0700    0.0000 N   0  0
   -5.8415  -17.6128    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  5 33  1  0
 33 34  2  0
 33 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 44 52  1  0
 52 53  1  0
 52 54  2  0
M  END
> <name>
CCI_2022

> <id>
31855

> <plate>
HYCPK24637

> <well>
K9

> <supplier_cmpd_name>
Pentagastrin

> <ctcr_id>
11299

> <supplier_cmpd_id>
HY-A0261

> <smiles>
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

> <pd_targets>
{CCKAR,CCKBR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cholecystokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Cholecystokinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Peptide ligand-binding receptors",
"Gastrin-CREB signalling pathway via PKC and MAPK"}

> <broad_targets>
{CCKBR}

> <broad_moa>
{"CCK receptor agonist"}

> <synonyms>
{5534-95-2,5534952,UNII-EF0NX91490,UNIIEF0NX91490,"AY 6608",AY-6608,AY6608,CHEMBL1328,EF0NX91490,ICI-50123,ICI50123,MFCD00076515,"ICI 50,123",DSSTox_CID_28918,DSSToxCID28918,DSSTox-CID-28918,"DSSTox C
ID 28918",DSSTox_RID_83185,DSSToxRID83185,DSSTox-RID-83185,"DSSTox RID 83185",DSSTox_GSID_48992,DSSToxGSID48992,DSSTox-GSID-48992,"DSSTox GSID 48992",Gastrodiagnost,Pentagastrina,Pentagastrine,Pentaga
strinum,Petogasrin,CAS-55,CAS55,T4579,Pentagastrin}

> <pdid>
PD000197

> <targets>
{Others,Cholecystokinin Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{9853654}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    0.9982    5.9795    0.0000 N   0  0
    2.4376    6.4268    0.0000 C   0  0
    2.9965    7.8188    0.0000 C   0  0
    2.2568    9.1237    0.0000 C   0  0
    0.7753    9.3589    0.0000 C   0  0
   -0.3322    8.3473    0.0000 C   0  0
   -0.2319    6.8506    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18  5  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  6
 20 21  1  0
 20 22  2  0
M  END
> <name>
CCI_2022

> <id>
31856

> <plate>
HYCPK24636

> <well>
M12

> <supplier_cmpd_name>
Mecillinam

> <ctcr_id>
6191

> <supplier_cmpd_id>
HY-A0269

> <smiles>
CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(O)=O

> <pd_targets>
{PBP2A,MRDA,PBP3,PBPA,PENA,PBP1B}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Serine protease","Serine protease unclassified"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{Mecillinam,AMDINOCILLIN,"Penicillin HX",Coactin,32887-01-7,32887017,"32887 01 7",Mecilinamo,Mecillinamum,"FL 1060","Ro 10-9070","Ro 109070","Ro 10 9070","Mecillinam (INN)",UNII-V10579P3QZ,UNIIV10579P
3QZ,"UNII V10579P3QZ",Hexacillin,Selexidin,SAM001246687,CPD000466361}

> <pdid>
PD003111

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{36273,40467053}

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 S   0  0
    2.6000   -1.5000    0.0000 O   0  5
    3.8993    0.7496    0.0000 O   0  0
    3.8989   -0.7502    0.0000 O   0  0
   11.5973    0.3788    0.0000 C   0  0
   10.2994   -0.3731    0.0000 O   0  0
    8.9981    0.3747    0.0000 C   0  0
    8.9980    1.8747    0.0000 C   0  0
    7.6990    2.6247    0.0000 C   0  0
    7.6990    4.1247    0.0000 N   0  0
    6.4000    1.8747    0.0000 C   0  0
    6.4000    0.3747    0.0000 N   0  0
    7.6990   -0.3753    0.0000 N   0  3
    7.6990   -1.8761    0.0000 C   0  0
    6.4012   -2.6283    0.0000 C   0  0
    6.4036   -4.1282    0.0000 C   0  0
    7.7038   -4.8762    0.0000 C   0  0
    9.0016   -4.1241    0.0000 C   0  0
    8.9992   -2.6241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  CHG  2   4  -1  15   1
M  END
> <name>
CCI_2022

> <id>
31857

> <plate>
HYCPK24637

> <well>
O19

> <supplier_cmpd_name>
Amezinium (methylsulfate)

> <ctcr_id>
12068

> <supplier_cmpd_id>
HY-A0275

> <smiles>
COS([O-])(=O)=O.COc1cc(N)cn[n+]1-c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"amezinium metilsulfate",30578-37-1,30578371,"Amezinium methylsulfate","Amezinium methyl sulfate",Supratonin,Regulton,"Amezinium (methylsulfate)","Amezinii metilsulfas",Risumic,"Metilsulfate d'amezin
ium","Metilsulfato de amezinio",UNII-,UNII,T5327}

> <pdid>

> <targets>
{¦Á-adrenergic receptor,¦Â1-adrenergic receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{71926}

$$$$
CCI_2022
  SciTegic11012413012D

 63 68  0  0  1  0            999 V2000
   -2.4040    4.9962    0.0000 C   0  0
   -1.1839    4.1236    0.0000 C   0  0
   -1.3300    2.6300    0.0000 C   0  0  1  0  0  0
   -2.5700    2.1000    0.0000 N   0  0
   -3.9100    1.7300    0.0000 C   0  0
   -3.8974    0.2301    0.0000 O   0  0
   -5.4600    2.1300    0.0000 C   0  0  1  0  0  0
   -6.1635    3.4491    0.0000 N   0  0
   -5.3709    4.7236    0.0000 C   0  0
   -3.8718    4.6740    0.0000 O   0  0
   -6.0776    6.0476    0.0000 C   0  0
   -7.5769    6.0947    0.0000 N   0  0
   -8.2859    7.4166    0.0000 C   0  0
   -7.4955    8.6915    0.0000 C   0  0
   -5.9963    8.6445    0.0000 C   0  0
   -5.2873    7.3226    0.0000 C   0  0
   -3.7881    7.2757    0.0000 O   0  0
   -5.9800    0.7000    0.0000 C   0  0  1  0  0  0
   -7.4694    0.5222    0.0000 C   0  0
   -4.9900   -0.7900    0.0000 O   0  0
   -4.9900   -1.9100    0.0000 C   0  0
   -6.0507   -2.9707    0.0000 O   0  0
   -3.7900   -1.9100    0.0000 C   0  0  1  0  0  0
   -2.5700   -1.9100    0.0000 N   0  0
   -1.3300   -1.5100    0.0000 C   0  0
   -1.3170   -0.0101    0.0000 O   0  0
   -0.1600   -1.9100    0.0000 C   0  0  2  0  0  0
   -0.9800   -3.1500    0.0000 C   0  0
   -0.1600   -4.3800    0.0000 C   0  0
   -0.8678   -5.7025    0.0000 O   0  0
    1.4500   -4.3800    0.0000 C   0  0
    2.2400   -3.1500    0.0000 C   0  0
    1.4500   -1.9100    0.0000 N   0  0
    2.6700   -1.5100    0.0000 C   0  0
    2.6756   -0.0100    0.0000 O   0  0
    3.8600   -1.9100    0.0000 C   0  0  2  0  0  0
    4.2317   -3.3565    0.0000 C   0  0
    5.6784   -3.7557    0.0000 C   0  0
    6.0554   -5.2078    0.0000 C   0  0
    7.5012   -5.6074    0.0000 C   0  0
    8.5702   -4.5551    0.0000 C   0  0
    8.1934   -3.1032    0.0000 C   0  0
    6.7476   -2.7036    0.0000 C   0  0
   10.0176   -4.9520    0.0000 N   0  0
   11.0851   -3.8982    0.0000 C   0  0
   10.3969   -6.4032    0.0000 C   0  0
    5.0100    0.0000    0.0000 N   0  0
    6.5097   -0.0307    0.0000 C   0  0
    3.8600    2.1000    0.0000 C   0  0
    4.6246    3.3905    0.0000 O   0  0
    2.6500    2.1000    0.0000 C   0  0  2  0  0  0
    3.1900    3.4400    0.0000 C   0  0
    1.8600    4.4500    0.0000 C   0  0
    0.5100    3.4400    0.0000 C   0  0
    1.0500    2.1000    0.0000 N   0  0
   -0.1100    1.6400    0.0000 C   0  0
   -0.3372    0.1573    0.0000 O   0  0
   -5.1544   -1.9100    0.0000 C   0  0
   -4.6719   -3.4457    0.0000 C   0  0
   -5.6192   -4.6087    0.0000 C   0  0
   -7.1001   -4.3698    0.0000 C   0  0
   -7.6336   -2.9679    0.0000 C   0  0
   -6.6863   -1.8049    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 27  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 51  1  0
 55 56  1  0
 56  3  1  0
 56 57  2  0
 23 58  1  1
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 58  1  0
M  END
> <name>
CCI_2022

> <id>
31858

> <plate>
HYCPK24636

> <well>
B7

> <supplier_cmpd_name>
Pristinamycin IA

> <ctcr_id>
14475

> <supplier_cmpd_id>
HY-A0279A

> <smiles>
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)CCN3C(=O)[C@H](Cc4ccc(cc4)N(C)C)N(C)C(=O)[C@@H]5CCCN5C1=O)c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mikamycin B","Mikamycin IA",HY-A0279A,"Pristinamycin IA","Pristinamycin IA"}

> <pdid>
PD069444

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    4.1321   -1.0100    0.0000 Cl  0  0
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0097   -3.2952    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
31859

> <plate>
HYCPK24635

> <well>
M14

> <supplier_cmpd_name>
Chlormethiazole hydrochloride

> <ctcr_id>
14408

> <supplier_cmpd_id>
HY-A0296

> <smiles>
Cl.Cc1ncsc1CCCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Clomethiazole hydrochloride",HY-A0296,"Chlormethiazole hydrochloride","Chlormethiazole hydrochloride"}

> <pdid>
PD013687

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 O   0  0
   -6.7433   -4.1499    0.0000 C   0  0
   -7.0504   -2.6817    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  1  0
 17  7  2  0
 17 18  1  0
 18  2  1  0
 18 19  2  0
M  END
> <name>
CCI_2022

> <id>
31860

> <plate>
HYCPK24640

> <well>
A17

> <supplier_cmpd_name>
Doxofylline

> <ctcr_id>
3414

> <supplier_cmpd_id>
HY-B0004

> <smiles>
CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O

> <pd_targets>
{KMT2A,PDE2A,ADORA2A,ADRB2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Bromodomain,"Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Monoamine rec
eptor","Adenosine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","2.1.1.43 Histone methyltransferases (HMTs)","Adenosine receptors",Adrenoceptors}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","Leishmania infection","Transcriptional regulation by RUNX1","Leishman
ia parasite growth and survival","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B m
ediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADORA1,PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{69975-86-6,69975866,Doxophylline,Ansimar,Maxivent,Ventax,UNII-MPM23GMO7Z,UNIIMPM23GMO7Z,"ABC 12/3","7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione","7(1,3dioxolan2ylmethyl)1,3dimethylpurine
2,6dione","7-(1,3-Dioxolan-2-ylmethyl)theophylline","7(1,3Dioxolan2ylmethyl)theophylline",MPM23GMO7Z,Dioxyfilline,Theophylline,7-(1,7(1,3-dioxolan-,3dioxolan,T0480,S4164,Prestw-1136,Doxofylline}

> <pdid>
PD001310

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE)}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{50942}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   15.6025    1.5193    0.0000 C   0  0
   14.3024    0.7712    0.0000 O   0  0
   14.2993   -0.7296    0.0000 C   0  0
   15.5984   -1.4796    0.0000 C   0  0
   15.5984   -2.9796    0.0000 C   0  0
   14.2994   -3.7296    0.0000 C   0  0
   13.0004   -2.9797    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 18  1  0
 30 22  2  0
M  END
> <name>
CCI_2022

> <id>
31861

> <plate>
HYCPK24637

> <well>
E19

> <supplier_cmpd_name>
Carvedilol

> <ctcr_id>
1656

> <supplier_cmpd_id>
HY-B0006

> <smiles>
COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRB1,KDM4E,MAPT,GAA,HTR1B,KCNH2,ADRA1A,ADRA1B,HTR1A,MAPK1,HTR4,ADRB2,ADRA1D,KMT2A,APP,RORC,RYR2,FFP,MTOR,HTR2B,SLC6A4,ADRB3,DRD3,ABCB1,SLC22A2,SLC22A1,SLC6A2,DRD2,HTR2C,SLC6A3,S
LC47A1,TLR4,KCNK2,KCNK10,UGT1A1,HTR2A,HTR6,CACNA1C,NDUFC2,VEGFA,NPPB,GJA1,VCAM1,SELE,HIF1A,KCNJ4,KCNJ2,HCRTR2,HCRTR1}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Other cytosolic protein",Enzyme,"Ion channel","Transcription factor",Transporter,"Secreted protein",Adhesion,"Family A G protein-coupled receptor",Eraser,H
ydrolase,"Voltage-gated ion channel",Kinase,Reader,"Nuclear receptor","Ligand-gated ion channel",Transferase,"Electrochemical transporter","Primary active transporter","Small molecule receptor (family
 A GPCR)","Lysine demethylase","Potassium channels","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Ryanodine receptor","SLC superfamily of solute carriers","ATP-binding cassette"
,"Voltage-gated calcium channel","Peptide receptor (family A GPCR)","Monoamine receptor","Jumonji domain-containing","Voltage-gated potassium channel","CMGC protein kinase group","Nuclear hormone rece
ptor subfamily 1 group F","Atypical protein kinase group","SLC06 neurotransmitter transporter family","ABCB subfamily","SLC22 family of organic cation and anion transporters","SLC47 family of multidru
g and toxin extrusion transporters","Two-pore domain potassium channel","Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Adrenergic receptor","Serotonin receptor","CMG
C protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Dopamine receptor","Orexin receptor","CMGC protein kinase ERK1","Atypical p
rotein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone r
eceptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Catalytic receptors","UDP glucuronosyltransferases (UGT)","Other ion channels",Adrenoceptors,"1.14.11.- Histon
e demethylases","5-Hydroxytryptamine receptors","Potassium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","R
yanodine receptors",Atypical,"SLC6 neurotransmitter transporter family","Dopamine receptors","ABCB subfamily","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and tox
in extrusion transporters","Pattern recognition receptors","Voltage-gated calcium channels","Connexins and Pannexins","Orexin receptors","Voltage-gated potassium channels","Mitogen-activated protein k
inases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","Organic cation transporters (OCT)","Toll-like receptor family","Two P domain po
tassium channels","Inwardly rectifying potassium channels","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction","Muscle contraction","Immune System","Gene expression (Transcription)",Metabolism,"Transport of small molecules","Developmental Biology","Vesicle-media
ted transport",Hemostasis,"Cellular responses to external stimuli","Infectious disease","Transmission across Chemical Synapses","Diseases of metabolism","Signaling by GPCR","Cardiac conduction","Innat
e Immune System","RNA Polymerase II Transcription","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Potassium Channels","Nervous sy
stem development","The citric acid (TCA) cycle and respiratory electron transport","Membrane Trafficking","Cytokine Signaling in Immune system","Cell surface interactions at the vascular wall","Cellul
ar responses to stress","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","GPCR ligand binding","Phase 3 - rapid repolarisa
tion","Toll-like Receptor Cascades","Generic Transcription Pathway","Ion homeostasis","Neurotransmitter clearance","Abacavir transmembrane transport","Transport of bile salts and organic acids","metal
 ions and amine compounds","SLC transporter disorders","Tandem pore domain potassium channels","Metabolic disorders of biological oxidation enzymes","Axon guidance","Respiratory electron transport","A
TP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Gap junction trafficking and regulation","Interferon Signaling","Cellular response to hypoxia","Leishmania parasit
e growth and survival","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional 
regulation by RUNX1","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Serotonin clearance from the synaptic cleft","Organic cation/anion/zwitterion transport","Defective SLC
6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Toll Like Receptor 4 (TLR4) Cascade","TWIK related potassium channel (TREK)","Defective UGT1
A1 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Gap junction trafficking","Interferon gamma sign
aling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","GABA receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor ac
tivation events","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","RUNX1 regulates genes involved in megakaryocyte differentiation
 and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Regulation of TP53 Activity","Organic cation transport","MyD88-independent TLR4 cascade","NCAM1 interactions","Complex I b
iogenesis","TFAP2 (AP-2) family regulates transcription of growth factors and their receptors","Gap junction assembly","GABA B receptor activation","Peptide ligand-binding receptors","ADORA2B mediated
 anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Serotonin receptors",Adrenoceptors,"MAP kinase activation","TAK1 activates NFkB by phosphorylation and activation of
 IKKs complex","Regulation of TP53 Expression and Degradation","Dopamine receptors","TRIF(TICAM1)-mediated TLR4 signaling","Transport of connexons to the plasma membrane","Activation of GABAB receptor
s","Orexin and neuropeptides FF and QRFP bind to their respective receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Activation of IRF3/IRF7 mediated b
y TBK1/IKK epsilon","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{carvedilol,72956-09-3,72956093,Coreg,Dilatrend,Eucardic,"Carvedilolum (Latin)","BM 14190",Carvedilolum,1-(9H-Carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)-2-propanol,1(9HCarbazol4yloxy)3((2(
2methoxyphenoxy)ethyl)amino)2propanol,BM-14190,BM14190,"SKF 105517",1-((9H-Carbazol-4-yl)oxy)-3-((2-(2-methoxyphenoxy)ethy,1((9HCarbazol4yl)oxy)3((2(2methoxyphenoxy)ethy,T0342,T0447,S1831,SAM001246736
,1504257,Prestw-1262,"Carvedilol phosphate",Carvedilol,CPD000449280,CARVEDILOL}

> <pdid>
PD001210

> <targets>
{Adrenergic Receptor,Autophagy}

> <classes>
{beta-adrenergic blocker,Neuronal Signaling,Autophagy,GPCR/G Protein}

> <pubchem_cids>
{2585}

$$$$
CCI_2022
  SciTegic11012413012D

 58 63  0  0  1  0            999 V2000
    2.2495    2.6548    0.0000 C   0  0
    3.6576    2.1380    0.0000 C   0  0
    4.8089    3.0995    0.0000 O   0  0
    3.9139    0.6592    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2111   -2.0379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
   -8.8084   -2.5367    0.0000 N   0  0
   -7.5082   -3.2863    0.0000 C   0  0
   -6.6426   -2.7855    0.0000 O   0  0
   -7.5062   -4.7871    0.0000 O   0  0
   -6.2060   -5.5367    0.0000 C   0  0
   -6.2047   -6.5367    0.0000 C   0  0
   -4.9077   -4.7855    0.0000 C   0  0
   -4.9061   -6.2852    0.0000 C   0  0
  -10.1097   -0.2849    0.0000 C   0  0
  -11.4107   -1.0316    0.0000 C   0  0
  -12.7078   -0.2783    0.0000 C   0  0
  -12.7041    1.2217    0.0000 C   0  0
  -11.4032    1.9684    0.0000 C   0  0
  -10.1060    1.2152    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -1.4900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 34 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 28 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  2  0
 50 55  1  0
 55 25  1  0
 55 56  1  0
 55 57  1  0
 49 58  1  0
M  END
> <name>
CCI_2022

> <id>
31862

> <plate>
HYCPK24642

> <well>
L15

> <supplier_cmpd_name>
Docetaxel

> <ctcr_id>
4639

> <supplier_cmpd_id>
HY-B0011

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{MAPK1,FFP,FTL,KMT2A,MEN1,RORC,KIF11,EGFR,GHRHR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,NOD2,ABCB11,CYP3A4,TACR2,TUBB5,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor","Structural protein",Transporter,Kinase,Transferase,Reader,"Nuclear receptor"
,"Family B G protein-coupled receptor","Primary active transporter","Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide
 receptor (family B GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","TK protein k
inase group","Glucagon-like receptor","ABCB subfamily","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase MAPK fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase EGFR family","Growth hormone-releasing hormone receptor","Cytochrome P450 3A4","Neurokinin receptor","Nuclear horm
one receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Kinesins,"Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporte
r family","Cytochrome P450",Tubulins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Receptor kinases","Glucagon receptor family","Pattern recognition receptors","
ABCB subfamily","CYP3 family","Tachykinin receptors","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","NOD-like receptor family","ERK sub
family","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Disease,Metabolism,"Cell Cycle","Metabolism of proteins","Innate Immune System","Membrane Traffick
ing","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Metabolism of lipids",Mitotic,"Post-translational protein modification","Toll-like Receptor Cascades","trans-Golgi Netw
ork Vesicle Budding","Generic Transcription Pathway","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR downstream signalling","Leishmania infection","Metabolism of steroids","Biosynthesis of spec
ialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G2-G2/M phases",SUMOylation,"Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional regulatio
n by RUNX3","Golgi-to-ER retrograde transport","G alpha (q) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","G2/M Transition","SUMO E3 ligases SUMOylate target proteins","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","COPI-de
pendent Golgi-to-ER retrograde traffic","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts"
,"Biosynthesis of maresins","Peptide ligand-binding receptors","Centrosome maturation","SUMOylation of intracellular receptors","MAP kinase activation","EGFR Transactivation by Gastrin","ADORA2B media
ted anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Tachykinin receptors bind tachykinins","Loss of 
proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mi
totic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW118,"Docetaxel (Taxotere)",SMR000059010,Docetaxel/,MLS000069455,MLS000759480,MLS001423968,SCHEMBL5553029,CHEMBL1510899,MolPort-006-823-826,MolPort006823826,HMS2051A12,HMS3715N15,"Docetaxel(Taxot
ere)/UK 427857",ABP000473,ABP000761,BBL102375,STL556176,ZINC95546207,A,T0186,T1034,SAM001246689,Prestw-1180,"Docetaxel trihydrate",Docetaxel,CPD000059010}

> <pdid>
PD003020

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11970251}

$$$$
CCI_2022
  SciTegic11012413012D

 62 68  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -4.9103    1.2119    0.0000 C   0  0
   -3.6112    1.9619    0.0000 O   0  0
   -6.2098    1.9627    0.0000 C   0  0  2  0  0  0
   -7.5088    1.2126    0.0000 O   0  0
   -6.2103    3.4635    0.0000 C   0  0  1  0  0  0
   -7.5099    4.2143    0.0000 N   0  0
   -7.5104    5.7151    0.0000 C   0  0
   -6.2114    6.4651    0.0000 O   0  0
   -8.8099    6.4659    0.0000 C   0  0
   -8.8126    7.9659    0.0000 C   0  0
  -10.1130    8.7137    0.0000 C   0  0
  -11.4107    7.9614    0.0000 C   0  0
  -11.4081    6.4614    0.0000 C   0  0
  -10.1077    5.7137    0.0000 C   0  0
   -4.9107    4.2139    0.0000 C   0  0
   -4.9085    5.7140    0.0000 C   0  0
   -3.6085    6.4623    0.0000 C   0  0
   -2.3105    5.7105    0.0000 C   0  0
   -2.3125    4.2105    0.0000 C   0  0
   -3.6125    3.4623    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 35 57  1  0
 57 58  2  3
 58  5  1  0
 58 59  1  0
 59 32  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
M  END
> <name>
CCI_2022

> <id>
31863

> <plate>
HYCPK24642

> <well>
F12

> <supplier_cmpd_name>
Paclitaxel

> <ctcr_id>
4999

> <supplier_cmpd_id>
HY-B0015

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <pd_targets>
{KMT2A,MEN1,LMNA,ITGAV,ITGB3,TUBB2B,RORC,FFP,SLCO1B3,SLCO1B1,MAPT,CYP3A4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PMP22,AMPC,THPO,NPSR1,BLM,ABCB11,TH
RB,HIF1A,MERTK,GROES,GROL,LEF,GMNN,CYP2C9,CCKAR,BOTA,RECQL,TUBB5,NR1I2,CYP1A2,MC5R,ERBB2,OPRD1,TACR2,MTOR,FYN,ABCB1,NOD2,TLR4,BCL2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Membrane receptor","Structural protein",Enzyme,"Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Ion channel",Reader
,Protease,"Nuclear receptor",Transferase,"Electrochemical transporter","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Primary active transporter",Kinase,"Other ion channel",Bromodo
main,"Cysteine protease","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Protein Kinas
e","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Miscellaneous ion channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of
 organic anion transporting polypeptides","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group A","TK protein kinase group"
,"Metallo protease MAE clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Atypical protein kinase group","Bcl-2 family","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase Axl fam
ily","Metallo protease M34 family","Cytochrome P450 2C9","Cholecystokinin receptor","Metallo protease M27 family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1","Melanoc
ortin receptor","Tyrosine protein kinase EGFR family","Opioid receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Atypical protein kinase FRAP s
ubfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","ATP-bind
ing cassette transporter family",Tubulins,"Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family",Integrins,"1F. Retinoic acid-related orphans","SLCO family of organic anion transporting pol
ypeptides","CYP3 family","Neuropeptide S receptor","ABCB subfamily","1A. Thyroid hormone receptors","Receptor kinases","CYP2 family: drug metabolising subset","Cholecystokinin receptors","1I. Vitamin 
D receptor-like receptors","CYP1 family","Melanocortin receptors","Opioid receptors","Tachykinin receptors",Atypical,"Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kin
ase-related kinases (PIKK) family","NOD-like receptor family","Toll-like receptor family","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,Disease,"DNA Repair","Metabolism of proteins","Cellular responses to external stimuli","
Signal Transduction","Immune System",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Nervous system development","Platelet activation","signal
ing and aggregation","Infectious disease","DNA Double-Strand Break Repair","Post-translational protein modification","Cellular responses to stress","Cell surface interactions at the vascular wall","Bi
ological oxidations","Signaling by GPCR","Abacavir transport and metabolism","Innate Immune System","M Phase","Generic Transcription Pathway","Metabolism of steroids","Neurotransmitter receptors and p
ostsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","L
eishmania infection","Homology Directed Repair",SUMOylation,"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Mitotic G1 phase and G1/S transition","Phase I - Functionalization 
of compounds","GPCR ligand binding","Mitotic G2-G2/M phases","Axon guidance","HIV Infection","Abacavir transmembrane transport","Toll-like Receptor Cascades","Nucleotide-binding domain","leucine rich 
repeat containing receptor (NLR) signaling pathways","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Activation of NMDA receptors and posts
ynaptic events","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate ta
rget proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","G1/S Transition","Cytochrome P450 - arranged by substrate type","Clas
s A/1 (Rhodopsin-like receptors)","Neurotoxicity of clostridium toxins","G2/M Transition","Semaphorin interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Toll Like R
eceptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade",Inflammasomes,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Synthesis of bile acids and bile 
salts","SUMOylation of intracellular receptors","Activation of the pre-replicative complex",Xenobiotics,"Peptide ligand-binding receptors","Toxicity of botulinum toxin type A (botA)","Centrosome matur
ation","Sema4D in semaphorin signaling","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","MyD88-independent TL
R4 cascade","The NLRP1 inflammasome","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Loss of proteins required for interphase microtubule org
anization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachykinins","Regu
lation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III","Regulation of TP53 Degradation","activated TAK1 mediates
 p38 MAPK activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TLR4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SBI-0051168.P003,SBI0051168.P003,AB0008536,EU-0101201,EU0101201,P1632,C07394,paclitaxel,33069-62-4,33069624,C47H51NO14,"Paclitaxel - Taxol","Paclitaxel  Taxol",S1150_Selleck,S1150Selleck,S1150-Sellec
k,"S1150 Selleck",Spectrum_001536,Spectrum001536,Spectrum-001536,"Spectrum 001536",Spectrum2_000872,Spectrum2000872,Spectrum2-000872,"Spectrum2 000872",Spectrum3_001057,Spectrum3001057,Spectrum3-00105
7,"Spectrum3 001057",Spectrum4_001197,Spectrum4001197,Spectrum4-001197,"Spectrum4 001197",Spectrum5_001491,Spectrum5001491,Spectrum5-001491,"Spectrum5 001491",Probes2_000350,Probes2000350,Probes2-0003
50,"Probes2 000350",Lopac0_001201,Lopac0001201,Lopac0-001201,"Lopac0 001201",BSPBio_00115,BSPBio00115,BSPBio-00115,"BSPBio 00115",T3S2372,T0968,1503908,7-Epitaxol,Paclitaxel,PACLITAXEL}

> <pdid>
PD000814

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{441276}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    3.0257    1.2526    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.3170    2.2179    0.0000 O   0  0
    1.2999    2.2084    0.0000 C   0  0
    2.1662    1.7088    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17  7  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
31864

> <plate>
HYCPK24633

> <well>
M16

> <supplier_cmpd_name>
Voglibose

> <ctcr_id>
773

> <supplier_cmpd_id>
HY-B0025

> <smiles>
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O

> <pd_targets>
{GAA,SI,MGAM,AGL,MGAM2}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{Disease,"Digestion and absorption",Metabolism,"Diseases of metabolism",Digestion,"Metabolism of carbohydrates","Diseases of carbohydrate metabolism","Digestion of dietary carbohydrate","Glycogen meta
bolism","Glycogen storage diseases","Intestinal saccharidase deficiencies","Glycogen breakdown (glycogenolysis)","Glycogen storage disease type II (GAA)"}

> <broad_targets>
{MGAM}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{"AO 128",Voglibosa,AKOS015902441,MCULE-7006460094,MCULE7006460094,112653-29-9,112653299,LS-13902,LS13902,FT-0630921,FT0630921,A25630,S4101,Voglibose}

> <pdid>
PD000460

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5677}

$$$$
CCI_2022
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
    8.5300    3.0195    0.0000 Cl  0  0
    2.4404   15.1202    0.0000 C   0  0
    2.9840   13.7221    0.0000 C   0  0
    4.4666   13.4943    0.0000 C   0  0
    2.0452   12.5512    0.0000 C   0  0  1  0  0  0
    0.5626   12.7790    0.0000 N   0  0
    2.5890   11.1523    0.0000 C   0  0
    4.0716   10.9245    0.0000 O   0  0
    1.6503    9.9813    0.0000 N   0  0
    2.1941    8.5825    0.0000 C   0  0
    1.2553    7.4115    0.0000 C   0  0
    0.7111    8.8093    0.0000 C   0  0
   -0.2273    7.6394    0.0000 C   0  0
    1.7992    6.0127    0.0000 S   0  0
    0.8604    4.8417    0.0000 C   0  0
    1.4042    3.4429    0.0000 C   0  0
    2.8868    3.2150    0.0000 O   0  0
    0.4655    2.2719    0.0000 O   0  0
    1.0100    0.8700    0.0000 C   0  0  2  0  0  0
   -0.1400   -0.2500    0.0000 C   0  0
   -0.1400   -1.8500    0.0000 C   0  0  1  0  0  0
   -0.2789   -3.3436    0.0000 C   0  0
   -1.2763   -0.9153    0.0000 C   0  0
   -1.0844    0.5724    0.0000 C   0  0
    1.0100   -2.9900    0.0000 C   0  0  1  0  0  0
    0.4390   -4.3771    0.0000 O   0  0
    2.5400   -2.9900    0.0000 C   0  0  2  0  0  0
    3.1050   -4.3795    0.0000 C   0  0
    3.7100   -1.8500    0.0000 C   0  0
    2.2400   -2.3600    0.0000 C   0  0
    1.3100   -1.5800    0.0000 C   0  0
    1.3100    0.0500    0.0000 C   0  0  1  0  0  0
   -0.0125    0.7578    0.0000 C   0  0
    2.5400    0.8700    0.0000 C   0  0
    1.5829    0.5802    0.0000 C   0  0
    3.7100   -0.2500    0.0000 C   0  0  2  0  0  0
    4.8700    0.4700    0.0000 C   0  0
    4.8700    1.9700    0.0000 O   0  0
    6.0300   -0.2500    0.0000 C   0  0
    6.0300   -1.8500    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 19  1  0
 34 35  1  0
 34 36  1  0
 36 29  1  0
 36 37  1  6
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 29  1  0
M  END
> <name>
CCI_2022

> <id>
31865

> <plate>
HYCPK24636

> <well>
G8

> <supplier_cmpd_name>
Valnemulin (hydrochloride)

> <ctcr_id>
16010

> <supplier_cmpd_id>
HY-B0027

> <smiles>
Cl.CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)C23CC[C@@H](C)C1(C)[C@@H]2C(=O)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0027,"Valnemulin (hydrochloride)","Valnemulin (hydrochloride)"}

> <pdid>
PD014005

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5962   -4.1069    0.0000 O   0  0
   -8.9138   -4.8255    0.0000 P   0  0
  -10.1939   -4.0436    0.0000 O   0  0
  -10.2311   -5.5430    0.0000 O   0  0
   -8.9513   -6.3250    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  6
M  END
> <name>
CCI_2022

> <id>
31866

> <plate>
HYCPK24638

> <well>
H5

> <supplier_cmpd_name>
Fludarabine (phosphate)

> <ctcr_id>
965

> <supplier_cmpd_id>
HY-B0028

> <smiles>
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3O

> <pd_targets>
{CA5A,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Lyase,Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Reversible hydration of carbon dioxide"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{"fludarabine phosphate",75607-67-9,75607679,fludara,"Fludarabine 5'-monophosphate","Fludarabine 5'monophosphate",Oforta,"2-Fluoro-ARA AMP","2FluoroARA AMP","Fludarabine (phosphate)","Fludarabine mono
phosphate",FAMP,C10H13FN5O7P,NSC-312887,NSC312887,UNII-1X9VK9O1SC,UNII1X9VK9O1SC,2-Fluoro-9-(5-O-phosphono-beta-D,2Fluoro9(5OphosphonobetaD,T6501,1505705,"Fludarabine Phosphate","FLUDARABINE PHOSPHATE
"}

> <pdid>
PD000327

> <targets>
{Apoptosis,Nucleoside Antimetabolite/Analog}

> <classes>
{antineoplastic,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{30751}

$$$$
CCI_2022
  SciTegic11012413012D

  7  7  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
CCI_2022

> <id>
31867

> <plate>
HYCPK24640

> <well>
B6

> <supplier_cmpd_name>
D-Cycloserine

> <ctcr_id>
1288

> <supplier_cmpd_id>
HY-B0030

> <smiles>
N[C@@H]1CONC1=O

> <pd_targets>
{BLM,NFO,SMN1,GRIN2C,CYP3A4,LMNA,HIF1A,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GRIN3B,KMT2A,MEN1,MAPK1,TSHR,HSD17B10,ALR,DDL,DDLA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Epigenetic regulator","Ion channel","Other nuclear protein","Transcription factor","Membrane receptor",Reader,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Family A G protein
-coupled receptor",Oxidoreductase,Isomerase,Ligase,"Methyl-lysine/arginine binding protein","Ionotropic glutamate receptor","Cytochrome P450 family 3",Bromodomain,"Protein Kinase","Peptide receptor (f
amily A GPCR)","Tudor domain","NMDA receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Glycohormone receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kina
se ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Ionotropic glutamate receptors","CYP3 family","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange","Metabolism of RNA","Neuronal System",Metabolism,"Cell Cycle","Cellular responses to externa
l stimuli","Immune System",Disease,"Metabolism of non-coding RNA","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"Cellular responses to stress","Innate Immune System","Infectio
us disease","Metabolism of amino acids and derivatives","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","
M Phase","Cellular response to hypoxia","Toll-like Receptor Cascades","Leishmania infection","Branched-chain amino acid catabolism","Activation of NMDA receptors and postsynaptic events","Biosynthesis
 of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and 
survival","Post NMDA receptor activation events","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite in
fection","Long-term potentiation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase 
activation","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear e
vents mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{GRIN1}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{CYCLOSERIN,D-cycloserine,Dcycloserine,cycloserine,68-41-7,68417,Seromycin,orientomycin,Oxamycin,Cyclo-D-serine,CycloDserine,Cyclorin,D-4-amino-3-isoxazolidinone,D4amino3isoxazolidinone,Cicloserina,Fa
rmiserina,Miroseryn,Tisomycin,Wasserina,Closina,D-4-amino-3-isoxazolidone,D4amino3isoxazolidone,alpha-Cycloserine,alphaCycloserine,(+)-4-Amino-3-iso,(+)4Amino3iso,T0710,T1589,SAM002264599,SAM001247014
,1500215,Prestw-1089,L-Cycloserine,D-Cycloserine,CPD000058313,CYCLOSERINE,(S)-(-)-Cycloserine}

> <pdid>
PD000159

> <targets>
{}

> <classes>
{"antibacterial (tuberculostatic)"}

> <pubchem_cids>
{6234,51670069}

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  0  0            999 V2000
   23.5797   -1.0897    0.0000 0.5 0  0
   12.0795   -6.2491    0.0000 O   0  0
   11.5667   -4.8395    0.0000 C   0  0
   10.0888   -4.5777    0.0000 C   0  0
    9.5757   -3.1673    0.0000 O   0  0
    8.0979   -2.9056    0.0000 C   0  0
    7.5847   -1.4952    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 N   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 S   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   15.8798    0.7853    0.0000 O   0  0
   15.8798   -0.7147    0.0000 C   0  0
   14.5805   -1.4643    0.0000 O   0  0
   17.1798   -1.4647    0.0000 C   0  0
   18.4798   -0.7147    0.0000 C   0  0
   19.7797   -1.4647    0.0000 C   0  0
   21.0790   -0.7151    0.0000 O   0  0
   19.7797   -2.9647    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 14  1  0
 28 23  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
A    1
0.5
M  END
> <name>
CCI_2022

> <id>
31868

> <plate>
HYCPK24636

> <well>
H18

> <supplier_cmpd_name>
Quetiapine (hemifumarate)

> <ctcr_id>
16011

> <supplier_cmpd_id>
HY-B0031

> <smiles>
['0.5'].OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24.OC(=O)\C=C\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0031,"Quetiapine (hemifumarate)","Quetiapine (hemifumarate)"}

> <pdid>

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
   10.2999    0.3750    0.0000 Cl  0  0
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
M  END
> <name>
CCI_2022

> <id>
31869

> <plate>
HYCPK24640

> <well>
B8

> <supplier_cmpd_name>
Vigabatrin (hydrochloride)

> <ctcr_id>
16082

> <supplier_cmpd_id>
HY-B0033

> <smiles>
Cl.NC(CCC(=O)O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"³-Vinyl-GABA (hydrochloride)",HY-B0033,"Vigabatrin (hydrochloride)","Vigabatrin (hydrochloride)"}

> <pdid>
PD002625

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.6395    1.8472    0.0000 C   0  0
   -3.7691    0.8603    0.0000 C   0  0
   -3.1796   -0.5190    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
M  END
> <name>
CCI_2022

> <id>
31870

> <plate>
HYCPK24636

> <well>
N19

> <supplier_cmpd_name>
Azulene

> <ctcr_id>
14589

> <supplier_cmpd_id>
HY-B0055

> <smiles>
c1ccc2cccc2cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cyclopentacycloheptene,HY-B0055,Azulene,Azulene}

> <pdid>
PD013825

> <targets>
{HIV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
CCI_2022

> <id>
31871

> <plate>
HYCPK24645

> <well>
I16

> <supplier_cmpd_name>
Fludarabine

> <ctcr_id>
4220

> <supplier_cmpd_id>
HY-B0069

> <smiles>
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{RRM2,HIF1A,ADORA2A,ADORA1,RRM1,LMNA,ADORA3,POLA1,DCK,ADORA2B,MAPK1,TP53,RXFP1,ADA,AMPC,HSF1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Small molecule receptor (family A GPCR)","Nucleotide-like r
eceptor (family A GPCR)","Adenosine receptor",Kinase,Hydrolase,"Protein Kinase","Peptide receptor (family A GPCR)","CMGC protein kinase group","Relaxin-like peptide receptor (family A GPCR)","CMGC pro
tein kinase MAPK family","Relaxin receptor","CMGC protein kinase ERK1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"1.17.4.1 Ribonucleoside-diphosphate reductases","G protein-coupled receptors","Adenosine receptors","Kinases (EC 2.7.x.x)","Adenosine turnover","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","Relaxin family peptide receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Disease,"Signal Transduction",Metabolism,Mitotic,"Cellular responses to stress","Infectious disease","Signaling by GPCR","Metabolism of nucleotid
es","Mitotic G1 phase and G1/S transition","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Interconversion of nucleotide di- and triphosphates","M Phase","Nucleotide salva
ge","G1/S Transition","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and
 Anaphase","Purine salvage","G1/S-Specific Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Mitotic Anaphase","E2F mediated
 regulation of DNA replication","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Nuclear Envelope (NE) Reassembly","Inhibition of replication initiation of damaged D
NA by RB1/E2F1","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Cell Cycle Checkpoints","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Toll Like
 Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","MAP kinase activation","Stabilization of p53
","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated","Cellular response to heat stress","HSF1-dependent 
transactivation","Attenuation phase"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{RESTW148,Fludarabine,21679-14-1,21679141,F-Ara-A,FAraA,"2-Fluoro Ara-A","2Fluoro AraA",9-beta-D-Arabinofuranosyl-2-fluoroadenine,9betaDArabinofuranosyl2fluoroadenine,"Fludarabine (INN)",2-F-ara-A,2Fa
raA,"NSC 118218","CCRIS 3382","Fludarabine (Fludara)",2-Fluoro-9-beta-D-arabinofuranosyladenine,2Fluoro9betaDarabinofuranosyladenine,MFCD00132942,MLS000028687,UNII-,UNII,T1038,SAM002548956,Prestw-1483
,CPD000058874}

> <pdid>
PD002993

> <targets>
{Apoptosis,DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog,STAT}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{657237}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 N   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.5957   -3.5683    0.0000 C   0  0
   -7.0599   -6.1103    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
M  END
> <name>
CCI_2022

> <id>
31872

> <plate>
HYCPK24636

> <well>
J16

> <supplier_cmpd_name>
Melatonin

> <ctcr_id>
1534

> <supplier_cmpd_id>
HY-B0075

> <smiles>
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

> <pd_targets>
{MTNR1A,MTNR1B,NQO2,HSD17B10,ALDH1A1,CYP1B1,HTR5B,HTR2B,MPO,BLM,HPGD,CYP2D6,CYP1A2,CYP3A4,CHRM1,KMT2A,MEN1,CYP1A1,KDM4E,HTR5A,HTR7,RAB9A,PMP22,HRH3,ESR1,RORB,EPX}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Reader,Eraser,Hydrolase,"Nuclear
 receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfami
ly 3","Nuclear hormone receptor subfamily 1","Monoamine-derivative receptor (family A GPCR)","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group F","Melatonin receptor","Cytochrome P450 1B1","Serotoni
n receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor","Histamine receptor","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Catalytic receptors","Cytochrome P450","1.-.-.- Oxidoreductases","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Mela
tonin receptors","Receptor guanylyl cyclase (RGC) family","CYP1 family","5-Hydroxytryptamine receptors","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","Acetylcholine r
eceptors (muscarinic)","1.14.11.- Histone demethylases","Histamine receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","
3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Metabolism of amino acids 
and derivatives","Innate Immune System","DNA Double-Strand Break Repair","Metabolism of lipids","Infectious disease","Signaling by Rho GTPases","Nervous system development","RNA Polymerase II Transcri
ption","GPCR downstream signalling","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","GPCR ligand binding","ROS and RNS production in phagocytes","Homology Directed Re
pair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Rho GTPase cycle","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Path
way","Neutrophil degranulation","G alpha (i) signalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Events associated with phagoc
ytolytic activity of PMN cells","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","RHOBTB GTPas
e Cycle","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Endogenous sterols","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis
 of D-series resolvins",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","RHOBTB3 ATPase cycle","RUNX1 regulates estrogen receptor mediated t
ranscription","Serotonin receptors","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPM
s","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ASMT,CALM1,CALR,EPX,ESR1,HTR2B,MPO,MTNR1A,MTNR1B,NQO2,RORB}

> <broad_moa>
{"melatonin receptor agonist","nitric oxide synthase inhibitor"}

> <synonyms>
{Melatonin,73-31-4,73314,Melatonine,N-Acetyl-5-methoxytryptamine,NAcetyl5methoxytryptamine,Circadin,5-Methoxy-N-acetyltryptamine,5MethoxyNacetyltryptamine,N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide
,N(2(5Methoxy1Hindol3yl)ethyl)acetamide,Melatol,Melovine,"Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-","Acetamide, N(2(5methoxy1Hindol3yl)ethyl)",N-(2-(5-methoxyindol-3-yl)ethyl)ace,N(2(5methoxyi
ndol3yl)ethyl)ace,T1659,1500690,Prestw-458,MELATONIN}

> <pdid>
PD001629

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Melatonin Receptor,Mitophagy}

> <classes>
{sleep induction,modifies circadian rhythm,Apoptosis,Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{896}

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    9.5629   -0.4995    0.0000 Cl  0  0
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0575   -4.4127    0.0000 O   0  0
    7.0625   -7.0106    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 Cl  0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31873

> <plate>
HYCPK24638

> <well>
H11

> <supplier_cmpd_name>
Bendamustine (hydrochloride)

> <ctcr_id>
4363

> <supplier_cmpd_id>
HY-B0077

> <smiles>
Cl.Cn1c(CCCC(O)=O)nc2cc(ccc12)N(CCCl)CCCl

> <pd_targets>
{HDAC1,HDAC6,HDAC10,HDAC2,HDAC8,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second me
ssengers",Mitotic,"Disorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","M Phase","Pervasive developmental disorders","Transcriptional regulation by
 RUNX2","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone 
development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity","Mitotic Anaphase","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{"Bendamustine hydrochloride",3543-75-7,3543757,"Bendamustine HCl",Treanda,Ribomustin,Cytostasan,"Bendamustin hydrochloride",SDX-105,SDX105,"IMET 3393",Treakisym,"SyB L-0501","SyB L0501","Bendamustine
 (hydrochloride)",Bendeka,UNII-981Y8SX18M,UNII981Y8SX18M,"SDX 105",3,T0095,138783,S1212,"NSC 138783","Bendamustine HCl","bendamustine hydrochloride"}

> <pdid>
PD003516

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{77082,46863991}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 O   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
31874

> <plate>
HYCPK24633

> <well>
M22

> <supplier_cmpd_name>
Leflunomide

> <ctcr_id>
4780

> <supplier_cmpd_id>
HY-B0083

> <smiles>
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F

> <pd_targets>
{DHODH,SMN1,BLM,CYP3A4,GMNN,CYP2C19,NPC1,CYP2C9,THPO,LMNA,RAB9A,THRB,TP53,PYK,PMP22,CHRM1,HTT,CYP1A2,RORC,NPSR1,SLC6A2,SLC6A3,MAOA,AHR,PTK2B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Other nuclear protein","Transcription factor","Membrane receptor",Oxidoreductase,Reader,"Cytochrome P450",Hydrolase,"Nuclear receptor
",Transferase,"Family A G protein-coupled receptor","Electrochemical transporter",Kinase,"Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone
 receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Tudor domain","Cyt
ochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Shor
t peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","TK protein kinase group","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor s
ubfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Tyrosine protein kinase Fak family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","1.-.-.- Oxidoreductases","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","G protein-coupled receptors","Cate
cholamine turnover","Aryl hydrocarbon receptor","Catalytic receptors","CYP3 family","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","1A. Thyroid hormone receptors","A
cetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","Receptor kinases","Monoamine transporter su
bfamily","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","DNA Repair","Cell Cycle","Transport of small molecules",Hemostasis,"Signal Transduction","Metabolism of proteins","Developmental Biology","Gene expression (Transcripti
on)",Disease,"Immune System","Metabolism of nucleotides","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Biological oxidations","Plasma lipoprotein asse
mbly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Post-translational protein modification","Cell Cycle Checkpoints","Nervous system develop
ment","Signaling by GPCR","RNA Polymerase II Transcription","Infectious disease","Disorders of transmembrane transporters","Cytokine Signaling in Immune system","Nucleobase biosynthesis","snRNP Assemb
ly","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Plasma lipoprotein clearan
ce","Platelet Aggregation (Plug Formation)","M Phase","Rho GTPase cycle",SUMOylation,"G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding
","Generic Transcription Pathway","Leishmania infection","SLC transporter disorders","Signaling by Interleukins","Pyrimidine biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Cytochrome P450 - arranged by substrate type","LDL clearance","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","SUMO E3 lig
ases SUMOylate target proteins","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Leishmani
a parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine Oxidase reactions","Interleukin-2 family
 signaling","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of the pre-replicative complex",Xenobiotics,"Mitotic Anaphase","RHOBTB3 ATPase cycle","SUMOylation of in
tracellular receptors","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Anti-
inflammatory response favouring Leishmania parasite infection","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","Interleukin-2 signaling","Homologous DNA
 Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Muscarinic acetylcholine receptors","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelo
pe (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{AHR,DHODH,PTK2B}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{75706-12-6,75706126,Arava,lefunamide,Leflunomida,Leflunomidum,"5-methyl-N-(4-(trifluoromethyl)phenyl)-1,2-oxazole-4-carboxamide","5methylN(4(trifluoromethyl)phenyl)1,2oxazole4carboxamide","HWA 486","
Leflunomidum (INN-Latin)","Leflunomidum (INNLatin)",HWA-486,HWA486,5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide,5methylN(4(trifluoromethyl)phenyl)isoxazole4carboxamide,SU10,T1159,1503
927,Prestw-772,Leflunomide,LEFLUNOMIDE}

> <pdid>
PD000803

> <targets>
{Dihydroorotate Dehydrogenase}

> <classes>
{antineoplastic,PDGF receptor blocker,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3899}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    2.9720   -4.2725    0.0000 C   0  0
    2.5261   -5.7047    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15  5  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <name>
CCI_2022

> <id>
31875

> <plate>
HYCPK24635

> <well>
M10

> <supplier_cmpd_name>
Dienogest

> <ctcr_id>
7123

> <supplier_cmpd_id>
HY-B0084

> <smiles>
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N

> <pd_targets>
{PGR,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{Dienogest,"19-Norpregna-4,9-diene-21-nitrile, 17-hydroxy-3-oxo-, (17-alpha)-","19Norpregna4,9diene21nitrile, 17hydroxy3oxo, (17alpha)","19 Norpregna 4,9 diene 21 nitrile, 17 hydroxy 3 oxo , (17 alpha
)",AKOS015840152,AKOS015896680,AC-2166,AC2166,"AC 2166",ACN-037291,ACN037291,"ACN 037291",CCG-267594,CCG267594,"CCG 267594",CS-1782,CS1782,"CS 1782",DB09123,NCGC00346502-04,NCGC0034650204,"NCGC0034650
2 04",ZK-37659,ZK37659,"ZK 37659",D5230,X4651,D03799,AB01566807_01,AB0156680701,AB01566807-01,"AB01566807 01",928D587,Q139160,SR-01000942230,SR01000942230,"SR 01000942230",SR-01000,SR01000,"SR 01000",
T2577,S1251}

> <pdid>
PD009046

> <targets>
{Estrogen/progestogen Receptor,Apoptosis,Autophagy,Progesterone Receptor}

> <classes>
{Endocrinology & Hormones,Apoptosis,Autophagy,Others}

> <pubchem_cids>
{68861}

$$$$
CCI_2022
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    3.3920   -1.3678    0.0000 C   0  0
    1.9632   -0.9113    0.0000 O   0  0
    0.8522   -1.9204    0.0000 C   0  0
    1.1734   -3.3856    0.0000 C   0  0
    0.0651   -4.3964    0.0000 C   0  0
   -1.3644   -3.9419    0.0000 C   0  0
   -1.6856   -2.4767    0.0000 C   0  0
   -0.5773   -1.4659    0.0000 C   0  0
   -1.3807   -0.1983    0.0000 C   0  0
   -1.9960   -1.8861    0.0000 C   0  0
   -0.7725   -1.0114    0.0000 C   0  0
   -1.2994    0.4363    0.0000 C   0  0
   -0.7655    1.9188    0.0000 C   0  0
    0.7215    1.8550    0.0000 C   0  0
    1.2124    0.4527    0.0000 C   0  0
    0.7083   -1.0580    0.0000 C   0  0
    0.0327   -0.3280    0.0000 C   0  0
   -1.8323    1.0426    0.0000 C   0  0
   -2.4733   -4.9532    0.0000 C   0  0
   -2.1545   -6.4190    0.0000 C   0  0
   -3.2644   -7.4280    0.0000 C   0  0
   -4.6932   -6.9713    0.0000 C   0  0
   -5.8031   -7.9803    0.0000 C   0  0
   -7.2319   -7.5236    0.0000 C   0  0
   -7.5508   -6.0579    0.0000 C   0  0
   -6.4409   -5.0489    0.0000 C   0  0
   -5.0121   -5.5056    0.0000 C   0  0
   -3.9022   -4.4966    0.0000 C   0  0
   -8.3445   -8.5309    0.0000 C   0  0
   -8.0282   -9.9971    0.0000 O   0  0
   -9.7726   -8.0721    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15 17  1  0
 17  9  1  0
 13 18  1  0
 18  9  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
CCI_2022

> <id>
31876

> <plate>
HYCPK24641

> <well>
N13

> <supplier_cmpd_name>
Adapalene

> <ctcr_id>
42

> <supplier_cmpd_id>
HY-B0091

> <smiles>
COc1ccc(cc1C23CC4CC(CC(C4)C2)C3)c5ccc6cc(ccc6c5)C(O)=O

> <pd_targets>
{RARB,RARG,RORC,LMNA,RARA,GROES,GROL,HSPD1,HSPE1,TDP1,BLM,GLRA1,RXRB,RXRG,RXRA,JUN,TLR2,GOT1}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Unclassified protein","Other cytosolic protein",Enzyme,"Ion channel","Membrane receptor","Nuclear receptor",Hydrolase,"Ligand-gated ion channel","Toll-
like and Il-1 receptors",Transferase,"Nuclear hormone receptor subfamily 1","Glycine receptor","Nuclear hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone re
ceptor subfamily 1 group F","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear horm
one receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B
 member 3","Nuclear hormone receptor subfamily 2 group B member 1"}

> <pathway_chembl>
{Receptors,"Ion channels","Nuclear hormone receptors","Ligand-gated ion channels","Catalytic receptors","1B. Retinoic acid receptors","1F. Retinoic acid-related orphans","Glycine receptors","2B. Retin
oid X receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Metabolism of proteins","DNA Repair","Neuronal System",Metabolism,"Immune System","RNA Polymerase II Transcription",Mitotic,"Post-translational protein
 modification","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","Metabolism of amino acids and derivatives","Generic Transcription
 Pathway","M Phase",SUMOylation,"Nonhomologous End-Joining (NHEJ)","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Methio
nine salvage pathway","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Synthesis of bile a
cids and bile salts","MyD88 cascade initiated on plasma membrane","Toll Like Receptor TLR6:TLR2 Cascade","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Synthesis of b
ile acids and bile salts via 27-hydroxycholesterol","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase
 of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{RARA,RARB,RARG,RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{106685-40-9,106685409,Differin,"6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid","6(3(Adamantan1yl)4methoxyphenyl)2naphthoic acid",Adapaleno,Adapalenum,"Adapalenum (INN-Latin)","Adapalenum (I
NNLatin)","Adapaleno (INN-Spanish)","Adapaleno (INNSpanish)",CD-271,CD271,"CD 271","6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid","6(3(1Adamantyl)4methoxyphenyl)2naphthoic acid",6-(3-(1-adaman
ty,6(3(1adamanty,T1093,S1276,Adapalene}

> <pdid>
PD001297

> <targets>
{Others,Apoptosis,Autophagy,RAR/RXR}

> <classes>
{Others,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{60164}

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5876   -4.1204    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  2  0  0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 17 16  1  1
 17  2  1  0
 17 18  1  0
 18  5  1  0
 18 11  1  0
 18 19  1  6
 19 20  1  0
 20 13  1  0
M  END
> <name>
CCI_2022

> <id>
31877

> <plate>
HYCPK24643

> <well>
F5

> <supplier_cmpd_name>
Artemisinin

> <ctcr_id>
3173

> <supplier_cmpd_id>
HY-B0094

> <smiles>
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

> <pd_targets>
{CYP2B6,CYP3A4,CDPK1,FTL,ALDH1A1,NR1I2,CYP1A2,HSD17B10,FFP,HPGD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Cytochrome P450",Kinase,Oxidoreductase,"Nuclear receptor",Transferase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2B","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Cytoch
rome P450 2B6","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","CYP3 family","1I. Vitamin D receptor-like receptors","CYP1 family","Pros
taglandin synthases"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Metabolism of proteins","Biological oxidations","Metabolism of lipids","Membrane Trafficking","Post-translational protein modification","Metabolism of amino a
cids and derivatives","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding",SUMOylation,"Branched-chain amino aci
d catabolism","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins",Xe
nobiotics,"Biosynthesis of maresins","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydr
oxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP2B6}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{RESTW49,artemisinin,Qinghaosu,63968-64-9,63968649,Arteannuin,Artemisinine,Artemisine,(+)-Artemisinin,(+)Artemisinin,Huanghuahaosu,Artemisinina,"Qing Hau Sau",Artemisininum,UNII-9RMU91N5K2,UNII9RMU91N
5K2,CHEBI:223316,"Artemisinin (INN)",9RMU91N5K2,"NSC 369397",MFCD00081057,Qinghosu,"Quing Ha",T0392,1503042,Prestw-498,Artemisinin,ARTEMISININ}

> <pdid>
PD001100

> <targets>
{Akt,Ferroptosis,HCV,Parasite}

> <classes>
{antimalarial,Anti-infection,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{68827}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
31878

> <plate>
HYCPK24644

> <well>
H10

> <supplier_cmpd_name>
Floxuridine

> <ctcr_id>
2655

> <supplier_cmpd_id>
HY-B0097

> <smiles>
OCC1OC(CC1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{SMN1,MAPT,TMK,TK1,ALDH1A1,TP53,CHRM1,KMT2A,MEN1,MTOR,TYMS,LMNA,TGR,SKA,UL23}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor",Reader,Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,"Methyl-lysine/argini
ne binding protein","Small molecule receptor (family A GPCR)",Bromodomain,"Protein Kinase","Tudor domain","Monoamine receptor","Atypical protein kinase group","Acetylcholine receptor","Atypical protei
n kinase PIKK family","Atypical protein kinase FRAP subfamily","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Metabolism of non-coding RNA","Transmission across Chemical Synapses",Mitotic,"B
iological oxidations","Cell Cycle Checkpoints","Signaling by GPCR","RNA Polymerase II Transcription","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phas
e and G1/S transition","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","GPCR ligand binding","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic eve
nts","G1/S Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Post NMDA receptor activation events"
,"G1/S-Specific Transcription","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Stabilization of p53","M
uscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","M Phase","Mitotic Metaphase and A
naphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","DNA synthesis inhibitor"}

> <synonyms>
{5-Fluoro-2'-deoxyuridine,5Fluoro2'deoxyuridine,"5 Fluoro 2' deoxyuridine",Floxuridin,FdUrd,Deoxyfluorouridine,"NSC 27640","Uridine, 2'-deoxy-5-fluoro-","Uridine, 2'deoxy5fluoro","Uridine, 2' deoxy 5 
fluoro",2968-28-7,2968287,"2968 28 7",5-FUD,5FUD,27640,SAM002589947,Floxuridine,CPD001496941}

> <pdid>
PD001094

> <targets>
{}

> <classes>
{"Thymidylate synthetase inhibitor"}

> <pubchem_cids>
{3363}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
31879

> <plate>
HYCPK24645

> <well>
H7

> <supplier_cmpd_name>
Edaravone

> <ctcr_id>
10930

> <supplier_cmpd_id>
HY-B0099

> <smiles>
CC1=NN(C(=O)C1)C1=CC=CC=C1

> <pd_targets>
{ALDH1A1,RORC,KMT2A,MEN1,LEF,KDM4E,TSHR,CYP3A4,DNAB,RECA,GAA,MAPT,ALOX15,CYP1A2,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Other cytosolic protein",Oxidoreductase,"Nuclear receptor",Reader,Protease,Eraser,"Family A G protein-coupled receptor","Cyto
chrome P450",Hydrolase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Metallo protease","Lysine demethylase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 
1","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji domain-containing","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormo
ne receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Eicosanoid turnover","1F. Retinoic acid-related orp
hans","2.1.1.43 Histone methyltransferases (HMTs)","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","CYP3 family",Lipoxygenases,"CYP1 family",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Neuronal System","Biological oxidations","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Diseases of metabolism","
Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Leishmania infection","Biosynthesis of speci
alized proresolving mediators (SPMs)","Diseases of carbohydrate metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Ethanol oxidation","Transcriptional regulation by RUNX3",
"Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Activation of NM
DA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","RUNX3 Regulates Immune Response and Cell Migration","RUNX1 regulates genes invo
lved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Glycogen storage disease type II (GAA)","P
ost NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstr
eam of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{edaravone,89-25-8,89258,3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE,3METHYL1PHENYL2PYRAZOLIN5ONE,1-Phenyl-3-methyl-5-pyrazolone,1Phenyl3methyl5pyrazolone,Norphenazone,Radicut,MCI-186,MCI186,Methylphenylpyraz
olone,"Developer Z",Norantipyrine,Phenylmethylpyrazolone,"C.I. Developer 1","Phenyl methyl pyrazolone",3-Methyl-1-,3Methyl1,T0407,Edaravone}

> <pdid>
PD000969

> <targets>
{Free radical scavengers,Apoptosis,MMP}

> <classes>
{oxidation-reduction,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4021}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    8.8915   -4.9368    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0
    6.3476   -4.4031    0.0000 O   0  0
    5.2295   -3.4020    0.0000 C   0  0
    5.5377   -1.9340    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
31880

> <plate>
HYCPK24641

> <well>
M18

> <supplier_cmpd_name>
Etomidate

> <ctcr_id>
3429

> <supplier_cmpd_id>
HY-B0100

> <smiles>
CCOC(=O)c1cncn1C(C)c2ccccc2

> <pd_targets>
{GABRA1,GABRB2,GABRG2,ABCB11,CYP11B1,CHRNA1,CHRNB1,CHRND,CHRNG,CYP11B2,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB3,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,ADRA2B,LEF,CYP1A2,RORC,CYP3A4,CYP2C19,FFP,
LMNA,CYP2C9,AMPC}

> <pathway_gtopdb>
{"Ion channel",Transporter,Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein","Ligand-gated ion channel","Primary active transporter","Cytochrome P450","Family A G protein-coupl
ed receptor",Protease,"Nuclear receptor",Transferase,Hydrolase,"GABA-A receptor","ATP-binding cassette","Cytochrome P450 family 11","Nicotinic acetylcholine receptor","Small molecule receptor (family 
A GPCR)","Metallo protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2","ABCB subfamily","Cytochrome P450 family 11B","Nicot
inic acetylcholine receptor alpha subunit","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cyto
chrome P450 family 2C","Cytochrome P450 11B1","Cytochrome P450 11B2","Adrenergic receptor","Metallo protease M34 family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","
Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2C9"}

> <pathway_chembl>
{Transporters,Enzymes,"Ion channels",Receptors,"ATP-binding cassette transporter family","Cytochrome P450","Ligand-gated ion channels","G protein-coupled receptors","Nuclear hormone receptors","ABCB s
ubfamily",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","GABA<sub>A</sub> receptors",Adrenoceptors,"CYP1 family","1F. Retinoic acid-related orphans","CYP3 family","CYP2 family: drug metabolising subset
"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Disease,"Gene expression (Transcription)","Cell Cycle","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Signa
ling by GPCR","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Metabolism of steroids","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal tra
nsmission","GPCR ligand binding","Uptake and actions of bacterial toxins","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Bile acid and bile salt
 metabolism","Cytochrome P450 - arranged by substrate type","GABA receptor activation","Class A/1 (Rhodopsin-like receptors)","Uptake and function of anthrax toxins","Transcriptional regulation by RUN
X3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Synthesis of bile acids and bile salts","Endogenous sterols","Amine ligand-binding receptors",Xenobiotics,"RUNX3 Regulates Immu
ne Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Aromatic amines can be N-hydroxylate
d or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2B,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <broad_moa>
{"GABA receptor modulator"}

> <synonyms>
{Etomidate,33125-97-2,33125972,Amidate,Ethnor,"Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate","Ethyl 1(1phenylethyl)1Himidazole5carboxylate",Absele,15301-65-2,15301652,C14H16N2O2,Radenarcon,"1H-I
midazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-","1HImidazole5carboxylic acid, 1(1phenylethyl), ethyl ester, (R)","Amidate (pharmaceutical)",MLS000034952,S,T1089,S1329,SAM002548930,1
505599,CPD000010931,ETOMIDATE}

> <pdid>
PD000355

> <targets>
{"GABA Receptor"}

> <classes>
{sedative,"Neuronal Signaling"}

> <pubchem_cids>
{36339}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8999   -0.7576    0.0000 N   0  0
    5.1972   -1.5121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    7.7972   -1.5212    0.0000 C   0  0
    9.0991   -0.7761    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
> <name>
CCI_2022

> <id>
31881

> <plate>
HYCPK24640

> <well>
I18

> <supplier_cmpd_name>
Fluvoxamine

> <ctcr_id>
15192

> <supplier_cmpd_id>
HY-B0103

> <smiles>
COCCCC\C(=N/OCCN)\c1ccc(cc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DU-23000,HY-B0103,Fluvoxamine,Fluvoxamine}

> <pdid>
PD010186

> <targets>
{Serotonin Transporter}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 29  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8999   -0.7576    0.0000 N   0  0
    5.1972   -1.5121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    7.7972   -1.5212    0.0000 C   0  0
    9.0991   -0.7761    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
   12.8998   -0.7568    0.0000 O   0  0
   12.8998   -2.2568    0.0000 C   0  0
   11.6005   -3.0064    0.0000 O   0  0
   14.1998   -3.0068    0.0000 C   0  0
   15.4998   -2.2568    0.0000 C   0  0
   15.5012   -0.7560    0.0000 C   0  0
   14.2026   -0.0051    0.0000 O   0  0
   16.8005   -0.0064    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
CCI_2022

> <id>
31882

> <plate>
HYCPK24640

> <well>
K18

> <supplier_cmpd_name>
Fluvoxamine (maleate)

> <ctcr_id>
2189

> <supplier_cmpd_id>
HY-B0103A

> <smiles>
COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUVOXAMINE MALEATE",Luvox,61718-82-9,61718829,"61718 82 9",Fevarin,"Luvox CR","Fluvoxamine (maleate)",DU23000,UNII-5LGN83G74V,UNII5LGN83G74V,"UNII 5LGN83G74V",5LGN83G74V,C19H25F3N2O6,54739-20-7,547
39207,"54739 20 7",DU-23000,"DU 23000",54739-18-3,54739183,T1077,S1336,1505604,Prestw-995,"Fluvoxamine maleate"}

> <pdid>

> <targets>
{5-HT Receptor,Serotonin Transporter}

> <classes>
{Neuronal Signaling,antiobsessional agent}

> <pubchem_cids>
{9560989}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.9135   -4.8267    0.0000 C   0  0
    1.0280   -3.6160    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0  2  0  0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 N   0  0
    4.0097   -3.2952    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
CCI_2022

> <id>
31883

> <plate>
HYCPK24642

> <well>
A14

> <supplier_cmpd_name>
Levetiracetam

> <ctcr_id>
3019

> <supplier_cmpd_id>
HY-B0106

> <smiles>
CC[C@H](N1CCCC1=O)C(N)=O

> <pd_targets>
{SV2A,CACNA1B,LMNA}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Voltage-gated ion channel","Vesicular neurotransmitter transporter family","Voltage-gated calcium channel","Other nuclear protein"}

> <pathway_chembl>
{Transporters,"Ion channels","SLC superfamily of solute carriers","Voltage-gated ion channels","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","Atypical SLC22B
 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Infectious disease","Transmission across Chemical Synapses","Uptake and actions of bacterial toxins","Presynaptic depolarization and calcium channel opening","Neurotoxicity
 of clostridium toxins","Toxicity of botulinum toxin type A (botA)","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of
 Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1B,SCN1A,SV2A}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Levetiracetam,102767-28-2,102767282,Keppra,(S)-2-(2-Oxopyrrolidin-1-yl)butanamide,(S)2(2Oxopyrrolidin1yl)butanamide,"Keppra XR","ucb L059","UCB-L 059","UCBL 059",(2S)-2-(2-oxopyrrolidin-1-yl)butanami
de,(2S)2(2oxopyrrolidin1yl)butanamide,UCB-L059,UCBL059,Levetiracetamum,Spritam,(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide,(S)alphaEthyl2oxo1pyrrolidineacetamide,SIB-S1,SIBS1,(-)-(S)-a,()(S)a,T0192,S
AM001246539,Prestw-1427,CPD000466303}

> <pdid>
PD001324

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{5284583}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.9135   -4.8267    0.0000 C   0  0
    1.0280   -3.6160    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    3.7332   -0.7121    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
CCI_2022

> <id>
31884

> <plate>
HYCPK24641

> <well>
I20

> <supplier_cmpd_name>
Etiracetam

> <ctcr_id>
16122

> <supplier_cmpd_id>
HY-B0106A

> <smiles>
CCC(N1CCCC1=O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"UCB 6474",HY-B0106A,Etiracetam,Etiracetam}

> <pdid>
PD001324

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2982    0.7277    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
 23  3  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31885

> <plate>
HYCPK24641

> <well>
J5

> <supplier_cmpd_name>
Acitretin

> <ctcr_id>
4957

> <supplier_cmpd_id>
HY-B0107

> <smiles>
COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C

> <pd_targets>
{SMN1,MAPT,ALDH1A1,ABCB11,ABCC4,RARA,RARB,RARG,RXRA,RXRB,RXRG,RBP1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,Transporter,"Transcription factor",Reader,Oxidoreductase,"Primary active transporter","Nuclear receptor","Methyl-lysine/arginine binding protei
n","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2","Tudor domain","ABCB subfamily","ABCC subfamily","Nuclear hormone receptor subfamily 1 group B",
"Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 1 gro
up B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3"}

> <pathway_chembl>
{Transporters,Receptors,"Other protein targets","ATP-binding cassette transporter family","Nuclear hormone receptors","Fatty acid-binding proteins","ABCB subfamily","ABCC subfamily","2B. Retinoid X re
ceptors","1B. Retinoic acid receptors"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System",Metabolism,Hemostasis,"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Metabolism of non-coding RNA","Transmission across Chemic
al Synapses","Biological oxidations","Metabolism of lipids","Platelet activation","signaling and aggregation","Post-translational protein modification","RNA Polymerase II Transcription","Signaling by 
GPCR","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Metabolism of steroids","Response to elevated platelet cytosolic Ca
2+",SUMOylation,"Generic Transcription Pathway","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bile acid and bile salt metabolism","Platelet d
egranulation","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","G alpha (i) signalling events","Post NMDA receptor activation events","Synthesis of bile acids and b
ile salts","SUMOylation of intracellular receptors","Visual phototransduction","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Synthes
is of bile acids and bile salts via 27-hydroxycholesterol","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{RARA,RARB,RARG,RBP1,RXRA,RXRB,RXRG,STAT3}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{Acitretin,55079-83-9,55079839,Etretin,Soriatane,Neotigason,all-trans-Acitretin,alltransAcitretin,Acitretine,"Retinoid etretin",Acitretina,Acitretinum,TMMP,"Ro 10-1670","Ro 101670",13-cis-Acitretin,13
cisAcitretin,"Ro 10-1670/000","Ro 101670/000",UNII-LCH760E9T7,UNIILCH760E9T7,CHEBI:50173,Ro-101670000,Ro101670000,LCH760E9T7,54757-46-9,54757469,NCGC,T1330,SAM002589973,Prestw-1165,CPD000499573}

> <pdid>
PD003196

> <targets>
{Apoptosis,Autophagy,RAR/RXR}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284513}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 S   0  0
   -5.8570    1.2946    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 N   0  0
   -9.6042   -0.0082    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
  -11.8542   -1.3073    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3518   -3.9076    0.0000 O   0  0
   -9.5998   -5.2055    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 C   0  0
   -7.3541   -3.9052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11  3  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31886

> <plate>
HYCPK24644

> <well>
A20

> <supplier_cmpd_name>
Omeprazole

> <ctcr_id>
11054

> <supplier_cmpd_id>
HY-B0113

> <smiles>
COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C

> <pd_targets>
{ATP4A,ATP4B}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","P-type ATPase","Hydrogen potassium ATPase"}

> <pathway_chembl>
{Transporters,"P-type ATPases","P2C P-type ATPases",H<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Ion transport by P-type ATPases"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-01000003003,SR01000003003,Omperazole,omeprazole,73590-58-6,73590586,Prilosec,Losec,Antra,Esomeprazole,Omeprazon,Audazol,Omapren,Omepral,Parizac,Zegerid,Mopral,Miol,Belmazol,Ceprandal,Dizprazol,Dud
encer,Emeproton,Epirazole,Gastrimut,Gastroloc,Gibancer,Indurgan,Inhi,T0757,Omeprazole}

> <pdid>
PD010050

> <targets>
{Autophagy,Proton pump,Bacterial,Phospholipase,Proton Pump}

> <classes>
{Autophagy,Membrane transporter/Ion channel,Anti-infection,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4594}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    4.1718    0.3758    0.0000 N   0  0
    3.1497   -0.7220    0.0000 C   0  0
    3.5898   -2.1560    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
31887

> <plate>
HYCPK24644

> <well>
I16

> <supplier_cmpd_name>
Oxcarbazepine

> <ctcr_id>
249

> <supplier_cmpd_id>
HY-B0114

> <smiles>
NC(=O)N1c2ccccc2CC(=O)c3ccccc13

> <pd_targets>
{KMT2A,ALD,BLM,FFP,CYP3A4,MAPT,KDM4E,NS1,MEN1,ALDH1A1,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SCN1B,SCN2B,SCN3B,SCN4B}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel",Reader,Transferase,"Cytochrome P450",Eraser,Oxidoreductase,"Voltage-gated ion channel",Bromodomain,"Cytoch
rome P450 family 3","Lysine demethylase","Voltage-gated sodium channel","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,"Neuronal System","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Metabolism of lipids","Transmission across Chemical Syn
apses","Biological oxidations","Generic Transcription Pathway","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signa
l transmission","Phase I - Functionalization of compounds","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-deri
ved SPMs","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","HDR through Homologous Rec
ombination (HRR)","Biosynthesis of maresins","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of N
MDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{OXCARBAZEPINE,28721-07-5,28721075,Trileptal,Oxcarbamazepine,Oxcarbazepina,Oxcarbazepinum,"10-Oxo-10,11-dihydro-5H-dibenzo(b,f)azepine-5-carboxamide","10Oxo10,11dihydro5Hdibenzo(b,f)azepine5carboxamid
e","GP 47680",5-oxo-6H-benzo(b)(1)benzazepine-11-carboxamide,5oxo6Hbenzo(b)(1)benzazepine11carboxamide,KIN-493,KIN493,GP-47680,GP47680,10,11-Dihydro-10-oxo-5H-d,11Dihydro10oxo5Hd,T0440,SAM001246754,15
04243,Prestw-1156,Oxcarbazepine,CPD000048684}

> <pdid>
PD001213

> <targets>
{Apoptosis,Sodium Channel}

> <classes>
{antipsychotic,Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{34312}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0
    1.6225    6.5037    0.0000 C   0  0
    1.0083    7.8722    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  5  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
31888

> <plate>
HYCPK24638

> <well>
A7

> <supplier_cmpd_name>
Stavudine

> <ctcr_id>
1163

> <supplier_cmpd_id>
HY-B0116

> <smiles>
CC1=CN(C2OC(CO)C=C2)C(=O)NC1=O

> <pd_targets>
{BLM,POLB,CHRM1,ALB,"REVERSE TRANSCRIPTASE",POL,LMNA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Ac
etylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction",Metabolism,"Cell Cycle","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by GPCR","Metabolism of lipids",Mitotic,"Biological oxidations","Homology
 Directed Repair","Resolution of Abasic Sites (AP sites)","GPCR ligand binding","Metabolism of steroids","M Phase","Phase I - Functionalization of compounds","HDR through Homologous Recombination (HRR
) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Mitotic 
Metaphase and Anaphase","Ethanol oxidation","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Amine ligand-binding receptors","Recycling of bile acids and 
salts","Mitotic Anaphase","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand e
xchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{"Stavudine (d4T)",26638-87-9,26638879,SMR000018784,MFCD00132921,NSC163661,"NSC 163661",NSC-163661,ACMC-209hh0,ACMC209hh0,"1-(2,3-Dideoxy-a-D-glycero-pent-2-enofuranosyl)thymine","1(2,3DideoxyaDglycer
opent2enofuranosyl)thymine",Oprea1_305252,Oprea1305252,Oprea1-305252,"Oprea1 305252",MLS000061738,MLS000103441,CHEMBL418334,SCHEMBL9999805,HMS1653P11,HMS2327P19,H,T1404,S1398,Stavudine}

> <pdid>
PD001676

> <targets>
{Reverse Transcriptase,Apoptosis,Autophagy,HIV,NOD-like Receptor (NLR),Nucleoside Antimetabolite/Analog}

> <classes>
{Microbiology,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Immunology/Inflammation}

> <pubchem_cids>
{5155}

$$$$
CCI_2022
  SciTegic11012413012D

 62 61  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    3.9001    9.7509    0.0000 N   0  0
    5.2009   10.4995    0.0000 C   0  0
    6.4987    9.7472    0.0000 O   0  0
    5.2040   12.0003    0.0000 C   0  0
    6.5048   12.7488    0.0000 N   0  0
    6.5079   14.2497    0.0000 C   0  0
    7.8080   14.9978    0.0000 C   0  0
    6.5102   15.7497    0.0000 C   0  0
    5.2101   15.0019    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    6.4974    5.2523    0.0000 N   0  0
    7.7954    6.0042    0.0000 C   0  0
    6.5001    3.7523    0.0000 C   0  0
   11.6087    7.8732    0.0000 C   0  0
   11.6087    6.3732    0.0000 S   0  0
   10.3094    5.6237    0.0000 O   0  0
   12.9079    5.6237    0.0000 O   0  0
   11.6087    4.8732    0.0000 O   0  0
   16.7086    7.8732    0.0000 C   0  0
   16.7086    6.3732    0.0000 S   0  0
   15.4094    5.6237    0.0000 O   0  0
   18.0079    5.6237    0.0000 O   0  0
   16.7086    4.8732    0.0000 O   0  0
   21.8086    7.8732    0.0000 C   0  0
   21.8086    6.3732    0.0000 S   0  0
   20.5094    5.6237    0.0000 O   0  0
   23.1079    5.6237    0.0000 O   0  0
   21.8086    4.8732    0.0000 O   0  0
   26.9086    7.8732    0.0000 C   0  0
   26.9086    6.3732    0.0000 S   0  0
   25.6093    5.6237    0.0000 O   0  0
   28.2079    5.6237    0.0000 O   0  0
   26.9086    4.8732    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  1
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 12 22  1  0
 22 23  1  0
 22 24  2  0
 24  9  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  7  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30  5  1  0
 30 31  1  6
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35  4  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
 48 49  1  0
 49 50  2  0
 49 51  2  0
 49 52  1  0
 53 54  1  0
 54 55  2  0
 54 56  2  0
 54 57  1  0
 58 59  1  0
 59 60  2  0
 59 61  2  0
 59 62  1  0
M  END
> <name>
CCI_2022

> <id>
31889

> <plate>
HYCPK24641

> <well>
F7

> <supplier_cmpd_name>
Tigecycline (tetramesylate)

> <ctcr_id>
16115

> <supplier_cmpd_id>
HY-B0117C

> <smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GAR-936 tetramesylate",HY-B0117C,"Tigecycline (tetramesylate)","Tigecycline (tetramesylate)"}

> <pdid>
PD001132

> <targets>
{Antibiotic,Autophagy,Bacterial}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    7.7003    1.6096    0.0000 Br  0  5
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -6.5611    2.3779    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  1  0  0  0
   -6.3238    3.9802    0.0000 C   0  0  2  0  0  0
   -7.7858    3.6531    0.0000 O   0  0
   -8.8026    4.7570    0.0000 C   0  0
   -8.3548    6.1886    0.0000 C   0  0
  -10.2664    4.4294    0.0000 O   0  0
   -6.4799    6.6470    0.0000 N   0  3
   -7.9799    6.6344    0.0000 C   0  0
   -5.0005    6.6221    0.0000 C   0  0
   -4.2602    7.9267    0.0000 C   0  0
   -5.0198    9.2201    0.0000 C   0  0
   -6.5198    9.2089    0.0000 C   0  0
   -7.2601    7.9043    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 N   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  1
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 25  1  0
 12 32  1  0
 32  8  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35  6  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  CHG  2   1  -1  25   1
M  END
> <name>
CCI_2022

> <id>
31890

> <plate>
HYCPK24641

> <well>
G19

> <supplier_cmpd_name>
Vecuronium (bromide)

> <ctcr_id>
4244

> <supplier_cmpd_id>
HY-B0118A

> <smiles>
[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(C)=O)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1N6CCCCC6

> <pd_targets>
{SLC47A2,SLC47A1,SLC22A2,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","SLC47 family of multidrug and toxin extrusi
on transporters","SLC22 family of organic cation and anion transporters","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{Transporters,"Ion channels","SLC superfamily of solute carriers","Ligand-gated ion channels","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion tra
nsporters","Nicotinic acetylcholine receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Transport of small molecules","Neuronal System","SLC-mediated transmembrane transport","Transmission across Chemical Synapses","Transport of bile salts and organic acids","metal ions and amine compo
unds","Neurotransmitter receptors and postsynaptic signal transmission","Organic cation/anion/zwitterion transport","Acetylcholine binding and downstream events","Organic cation transport","Postsynapt
ic nicotinic acetylcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"VECURONIUM BROMIDE",50700-72-6,50700726,Norcuron,"ORG NC 45","Vecuronii bromidum","Bromuro de vecuronio","Vecuronium (bromide)","Bromure de vecuronium",UNII-7E4PHP5N1D,UNII7E4PHP5N1D,"ORG-NC 45","OR
GNC 45",7E4PHP5N1D,acetate;bromide,CHEBI:9940,MFCD00867762,DSSTox_CID_,DSSToxCID,DSSTox-CID-,"DSSTox CID",SAM001246821,Prestw-1359,CPD000471625,"Vecuronium bromide"}

> <pdid>
PD009547

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{39764}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    3.3031   -3.1008    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    1.0340   -4.4110    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.3959    2.2452    0.0000 C   0  0
   -0.1471    3.0778    0.0000 O   0  0
   -0.2429    4.5755    0.0000 S   0  0
   -1.5873    5.2407    0.0000 N   0  0
    1.0052    5.4077    0.0000 O   0  0
   -0.3392    6.0724    0.0000 O   0  0
   -2.7117    1.2364    0.0000 O   0  0
   -3.6011    0.0285    0.0000 C   0  0
   -4.3232    1.3433    0.0000 C   0  0
   -4.3401   -1.2768    0.0000 C   0  0
   -2.7272   -1.1906    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 20 19  1  6
 20  8  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  1
 22  2  1  0
M  END
> <name>
CCI_2022

> <id>
31891

> <plate>
HYCPK24641

> <well>
C11

> <supplier_cmpd_name>
Topiramate

> <ctcr_id>
2215

> <supplier_cmpd_id>
HY-B0122

> <smiles>
CC1(C)O[C@@H]2CO[C@@]3(CO[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1

> <pd_targets>
{MTCA2,CA2,CA4,CA9,CA12,CA7,CA5A,CA1,CA5B,CA14,CA13,CA6,CYNT,CA15,MTCA1,NCE103,SCN2A,SCN10A,SCN11A,SCN1A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GAB
RB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,GRIA1,GRIA2,GRIA3,GRIA4,CA3,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Lyase,"Voltage-gated ion channel","Ligand-gated ion channel","Voltage-gated sodium channel","GABA-A receptor","Ionotropic glutamate receptor","Kainate receptor","AMPA receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels","Carbonic anhydrases","Voltage-gated ion channels","Ligand-gated ion channels","Voltage-gated sodium channels","GABA<sub>A</sub> receptors"}

> <pathway_reactome>
{"Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Immune System","Developmental Biology","Neuronal System","O2/CO2 exchange in erythrocytes","Cellular responses to s
tress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Nervous system development","Transmission across Chemical Synapses","Erythrocytes take up carbon dioxide and rele
ase oxygen","Cellular response to hypoxia","Signaling by Interleukins","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of gene expression by Hypoxia-induc
ible Factor","Interleukin-12 family signaling","L1CAM interactions","GABA receptor activation","Interleukin-12 signaling","Interaction between L1 and Ankyrins","Gene and protein expression by JAK-STAT
 signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA1,CA12,CA2,CA4,CA7,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIA1,GRIA2,GRIA3,GRIA4,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,SCN10A,SCN11A,SC
N1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"carbonic anhydrase inhibitor","glutamate receptor antagonist","kainate receptor antagonist"}

> <synonyms>
{97240-79-4,97240794,Topamax,Epitomax,"Topamax Sprinkle",Tipiramate,Topiramatum,McN-4853,McN4853,Tipiramato,Topiramato,"McN 4853",C12H21NO8S,RWJ-17021-000,RWJ17021000,RWJ-17021,RWJ17021,"2,3:4,5-Bis-O
-(1-methylethylidene)-beta-D-fructopyranose sulfamate","2,3:4,5BisO(1methylethylidene)betaDfructopyranose sulfamate",2,3:4,5-Di-O-i,5DiOi,T0675,SAM001246601,1505801,Prestw-1493,Topiramate,CPD000466325
,TOPIRAMATE}

> <pdid>
PD000722

> <targets>
{Calcium Channel,Carbonic Anhydrase,GABA Receptor,iGluR,Potassium Channel,Sodium Channel}

> <classes>
{antimigraine,GABA-A agonist,AMP/kinate glutamate receptor antagonist,anticonvulsant,carbonic anhydrase inhibitor,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5284627}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    6.2131   -0.5115    0.0000 C   0  0
    6.3863   -2.0014    0.0000 C   0  0  1  0  0  0
    5.4921   -3.1605    0.0000 C   0  0  2  0  0  0
    3.9989   -3.3121    0.0000 N   0  0
    3.1203   -2.0953    0.0000 C   0  0
    3.7348   -0.7270    0.0000 O   0  0
    1.6271   -2.2470    0.0000 C   0  0
    1.0150   -3.6174    0.0000 N   0  0
    1.8950   -4.8332    0.0000 O   0  0
    1.2829   -6.2035    0.0000 C   0  0
   -0.2091   -6.3581    0.0000 C   0  0
    0.4029   -4.9888    0.0000 C   0  0
    2.1629   -7.4193    0.0000 C   0  0
    3.6549   -7.2647    0.0000 O   0  0
    1.5511   -8.7889    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    6.6050   -4.1115    0.0000 C   0  0
    6.7410   -5.6053    0.0000 O   0  0
    7.5507   -2.9471    0.0000 N   0  0
    9.0375   -2.7930    0.0000 S   0  0
    9.6491   -1.4234    0.0000 O   0  0
    9.9181   -4.0073    0.0000 O   0  0
   10.5294   -2.6377    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 16  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
CCI_2022

> <id>
31892

> <plate>
HYCPK24636

> <well>
L3

> <supplier_cmpd_name>
Aztreonam

> <ctcr_id>
4065

> <supplier_cmpd_id>
HY-B0129

> <smiles>
C[C@H]1[C@H](NC(=O)C(=N\OC(C)(C)C(O)=O)/c2csc(N)n2)C(=O)N1[S](O)(=O)=O

> <pd_targets>
{IMPA1,BLAACC-4,AMPC,"BLA LAT-2",BLAPER-2,MRCA,DACA,DACB,DACC,FTSI,MRCB,MRDA,PBPC}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,Protease,"Serine protease","Serine protease SE clan","Serine protease unclassified","Serine protease S11 family"}

> <pathway_chembl>
{Enzymes,"Inositol phosphate turnover","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Inositol phosphate metabolism","Synthesis of IP2",IP,"and Ins in the cytosol"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW18,SQ-26776,SQ26776,78110-38-0,78110380,Primbactam,aztreonam,Azactam,SQ-28429,SQ28429,Azthreonam,MFCD00072145,NSC646279,CHEMBL158,"SQ 26776",UNII-G2B4VE5GH8,UNIIG2B4VE5GH8,NSC-646279,C13H17N5O8S
2,G2B4VE5GH8,CHEBI:161680,"Squibb 26776",SR-01000841814,SR01000841814,"Aztreonam (Azactam, Cayston)",Azetre,T1029,Prestw-185,Aztreonam}

> <pdid>
PD000615

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{9568617,5742832}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
31893

> <plate>
HYCPK24646

> <well>
D7

> <supplier_cmpd_name>
Norfloxacin

> <ctcr_id>
3294

> <supplier_cmpd_id>
HY-B0132

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3

> <pd_targets>
{CYP2J2,GYRA,GYRB,KDM4E,TSHR,HPGD,PARC,HSD17B10,NPSR1,HTT,ALDH1A1,MDTK,TOP2B,LMNA,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PARE,TOP2A
}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Unclassified protein",Transporter,"Other nuclear protein","Ion channel",Isomerase,Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Prima
ry active transporter","Ligand-gated ion channel","Lysine demethylase","Peptide receptor (family A GPCR)","ATP-binding cassette","GABA-A receptor","Jumonji domain-containing","Glycohormone receptor","
Short peptide receptor (family A GPCR)","ABCB subfamily","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","DNA topoisomerases","CYP2 family: drug metabolising subset","1.14.11.- Histone d
emethylases","Glycoprotein hormone receptors","Prostaglandin synthases","Neuropeptide S receptor"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Metabolism of proteins","Cell Cycle","Biological oxidations","Infectious disease","Metabolism of lipids","Metabolism of amino acids and derivativ
es","RNA Polymerase II Transcription","Post-translational protein modification",Mitotic,"Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving medi
ators (SPMs)","Branched-chain amino acid catabolism","Generic Transcription Pathway",SUMOylation,"M Phase","Mitotic G1 phase and G1/S transition","Cytochrome P450 - arranged by substrate type","Leishm
ania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaph
ase","G0 and Early G1","Fatty acids","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Regulation of MECP2 expression and activity","SUMOylatio
n of DNA replication proteins","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE
) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW22,norfloxacin,70458-96-7,70458967,Norfloxacine,Noroxin,Chibroxin,Baccidal,Sebercim,MK-366,MK366,Norfloxacinum,Norfloxacino,Barazan,Fulgram,NFLX,AM-715,AM715,Lexinor,Zoroxin,UNII-N0F8P22L1P,UNII
N0F8P22L1P,MFCD00079532,"1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic ac","1ethyl6fluoro4oxo7piperazin1ylquinoline3carboxylic ac",T1306,1500440,Prestw-221,Norfloxacin,NORFLOXACIN}

> <pdid>
PD001831

> <targets>
{Antibiotic,Bacterial,Endogenous Metabolite}

> <classes>
{antibacterial,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6919051,4539}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8847   -8.2572    0.0000 C   0  0
    3.8794   -9.7572    0.0000 O   0  0
    2.5880   -7.5031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
CCI_2022

> <id>
31894

> <plate>
HYCPK24646

> <well>
B21

> <supplier_cmpd_name>
Bestatin

> <ctcr_id>
728

> <supplier_cmpd_id>
HY-B0134

> <smiles>
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O

> <pd_targets>
{ANPEP,LNPEP,LAP3,NPEPPS,LTA4H,MMP2,RNPEP,SLC15A2,LMNA,APEX1,PMP22,NPSR1,ERAP1,MAPT,GAA,LEF,BLM}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Unclassified protein","Membrane receptor","Other cytosolic protein",Protease,"Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,
"Metallo protease","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Metallo protease MAE clan","Metallo protease MF clan","Metallo protease MAM clan","Metallo protease MH clan"
,"SLC15 family of peptide transporters","Short peptide receptor (family A GPCR)","Metallo protease M1 family","Metallo protease M17 family","Metallo protease M10A subfamily","Metallo protease M28 fami
ly","Neuropeptide receptor","Metallo protease M34 family","Metallo protease M28A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Peptidases and proteinases","SLC superfamily of solute carriers","G protein-coupled receptors","3.2.1.- Glycosidases","MA: Metallo (M) Peptidases","MF: Metallo (M) Pep
tidases","SLC15 family of peptide transporters","Neuropeptide S receptor","M1: Aminopeptidase N","M17: Leucyl aminopeptidase","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Immune System",Metabolism,"Developmental Biology","Transport of small molecules","Cell Cycle","DNA Repair",Disease,"Neuronal System","Innate Immune System","Adaptive Immune System","Metabolism of li
pids","Nervous system development","SLC-mediated transmembrane transport",Mitotic,"Base Excision Repair","Infectious disease","Transmission across Chemical Synapses","Diseases of metabolism","Neutroph
il degranulation","Class I MHC mediated antigen processing & presentation","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Transport of inorganic cations/anions and amino 
acids/oligopeptides","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","Neurotransmitter receptors and postsynap
tic signal transmission","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Antigen processing-Cross presentation","Antigen processing: Ubiquitination & Proteasome degrada
tion","Biosynthesis of DHA-derived SPMs","EPH-Ephrin signaling","Proton/oligopeptide cotransporters","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacem
ent pathway","Leishmania parasite growth and survival","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Activation of NMDA receptors and postsynaptic events","Glycogen st
orage diseases","Uptake and function of anthrax toxins","Endosomal/Vacuolar pathway","Biosynthesis of aspirin-triggered D-series resolvins","EPH-ephrin mediated repulsion of cells","Mitotic Anaphase",
"PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","N
uclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","DNA Double-Stran
d Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LTA4H,RNPEP}

> <broad_moa>
{"leukotriene synthesis inhibitor"}

> <synonyms>
{BRD-K59574735-001-05-0,BRDK59574735001050,Q10909912,Bestatin,Ubenimex,58970-76-6,58970766,"(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid","(S)2((2S,3R)3amino2hydroxy4phe
nylbutanamido)4methylpentanoic acid","Ubenimex (Bestatin)",UNII-I0J33N5627,UNIII0J33N5627,"N-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl)-L-leucine","N((2S,3R)3Amino2hydroxy4phenylbutyryl)Lleucine",MFC
D00,T1257,T3529,SAM001246806,"Bestatin hydrochloride",CPD000059165}

> <pdid>
PD003128

> <targets>
{Aminopeptidase,Antibiotic,Bacterial}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72172,6992132}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 O   0  0
    1.3070    5.2494    0.0000 Na  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 O   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 12 20  1  0
 20 21  2  0
 21  5  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
31895

> <plate>
HYCPK24641

> <well>
K19

> <supplier_cmpd_name>
Furosemide (sodium)

> <ctcr_id>
15326

> <supplier_cmpd_id>
HY-B0135A

> <smiles>
NS(=O)(=O)c1cc(C(=O)O[Na])c(NCc2occc2)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0135A,"Furosemide (sodium)","Furosemide (sodium)"}

> <pdid>

> <targets>
{GABA Receptor,NKCC}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
CCI_2022

> <id>
31896

> <plate>
HYCPK24636

> <well>
L7

> <supplier_cmpd_name>
Flucytosine

> <ctcr_id>
10996

> <supplier_cmpd_id>
HY-B0139

> <smiles>
Nc1c(F)cnc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorocytosine,5Fluorocytosine,flucytosine,2022-85-7,2022857,Ancobon,Ancotil,5-Fluorocystosine,5Fluorocystosine,5-FC,5FC,Flucytosin,Fluocytosine,5-Fluorocytosin,5Fluorocytosin,Fluorocytosine,Fluorc
ytosine,Alcobon,4-Amino-5-fluoropyrimidin-2(1H)-one,4Amino5fluoropyrimidin2(1H)one,"Ro 2-9915","Ro 29915",Flucytosinum,4-Amino-5-fluoro-2(1H)-p,4Amino5fluoro2(1H)p,T0986}

> <pdid>

> <targets>
{"DNA synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3366}

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  6
M  END
> <name>
CCI_2022

> <id>
31897

> <plate>
HYCPK24633

> <well>
M20

> <supplier_cmpd_name>
Alpha-Estradiol

> <ctcr_id>
15969

> <supplier_cmpd_id>
HY-B0141A

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@H]2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alfatradiol,Epiestradiol,Epiestrol,HY-B0141A,Alpha-Estradiol,Alpha-Estradiol}

> <pdid>
PD002343

> <targets>
{5 alpha Reductase,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
   10.2865   -3.5054    0.0000 *   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 F   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    4.0196    1.4570    0.0000 C   0  0
    3.2676    2.7548    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    7.7858   -7.5171    0.0000 O   0  5
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
  3 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  1  32  -1
A    1
0.5Ca\S2+
M  END
> <name>
CCI_2022

> <id>
31898

> <plate>
HYCPK24641

> <well>
J17

> <supplier_cmpd_name>
Pitavastatin (Calcium)

> <ctcr_id>
16124

> <supplier_cmpd_id>
HY-B0144

> <smiles>
['0.5Ca\S2+'].O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NK-104 (hemicalcium)","Pitavastatin (hemicalcium)",HY-B0144,"Pitavastatin (Calcium)","Pitavastatin (Calcium)"}

> <pdid>

> <targets>
{Apoptosis,Autophagy,HMG-CoA Reductase (HMGCR),Mitophagy}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 53 58  0  0  0  0            999 V2000
   -6.5083   -7.9565    0.0000 C   0  0
   -6.0031   -6.5441    0.0000 O   0  0
   -4.5267   -6.2744    0.0000 C   0  0
   -3.5558   -7.4177    0.0000 O   0  0
   -4.0213   -4.8612    0.0000 C   0  0
   -2.5449   -4.5914    0.0000 C   0  0
   -2.0400   -3.1800    0.0000 C   0  0
   -2.8600   -1.9900    0.0000 C   0  0
   -4.3595   -1.9495    0.0000 C   0  0
   -1.9800   -0.8500    0.0000 C   0  0
   -0.6100   -1.3400    0.0000 N   0  0
   -0.6600   -2.7800    0.0000 C   0  0
    1.1200   -3.3700    0.0000 C   0  0
    2.5400   -2.6900    0.0000 C   0  0
    2.9300   -1.3400    0.0000 N   0  0
    4.3400   -1.2900    0.0000 C   0  0
    5.0800    0.4500    0.0000 C   0  0
    4.2500    2.1200    0.0000 C   0  0
    2.9800    2.5400    0.0000 N   0  0
    2.9900    3.7900    0.0000 C   0  0
    1.1200    4.5400    0.0000 C   0  0
   -0.2300    3.7700    0.0000 C   0  0
   -0.6100    2.5000    0.0000 N   0  0
   -1.9300    2.4900    0.0000 C   0  0
   -2.9500    0.6200    0.0000 C   0  0
   -2.3600    3.7300    0.0000 C   0  0
   -3.4582    2.7083    0.0000 C   0  0
   -3.5700    4.2500    0.0000 C   0  0
   -4.7752    3.3524    0.0000 C   0  0
   -4.6004    1.8626    0.0000 O   0  0
   -6.1537    3.9458    0.0000 O   0  0
   -7.3568    3.0499    0.0000 C   0  0
   -3.7300    5.5500    0.0000 C   0  0
   -2.6900    6.3400    0.0000 C   0  0
   -1.4800    5.8300    0.0000 C   0  0
   -1.3100    4.5100    0.0000 C   0  0
   -5.1128    6.1382    0.0000 C   0  0
   -6.3112    5.2361    0.0000 O   0  0
   -5.2955    7.6279    0.0000 O   0  0
   -6.6758    8.2151    0.0000 C   0  0
    4.2800    4.2500    0.0000 C   0  0
    4.7465    5.6756    0.0000 C   0  0
    5.0800    3.0700    0.0000 C   0  0
    6.5744    2.9468    0.0000 C   0  0
    7.4301    4.1788    0.0000 C   0  0
    4.8300   -2.6100    0.0000 C   0  0
    6.2738   -3.0169    0.0000 C   0  0
    3.7100   -3.4900    0.0000 C   0  0
    3.7612   -4.9882    0.0000 C   0  0
    5.0854   -5.6946    0.0000 C   0  0
    5.1367   -7.1946    0.0000 C   0  0
    3.8638   -7.9881    0.0000 O   0  0
    6.4601   -7.9006    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 10  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 22  1  0
 36 26  1  0
 33 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 20 41  2  0
 41 42  1  0
 41 43  1  0
 43 18  2  0
 43 44  1  0
 44 45  2  0
 16 46  1  0
 46 47  1  0
 46 48  2  0
 48 14  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
M  END
> <name>
CCI_2022

> <id>
31899

> <plate>
HYCPK24645

> <well>
D16

> <supplier_cmpd_name>
Verteporfin

> <ctcr_id>
3718

> <supplier_cmpd_id>
HY-B0146

> <smiles>
COC(=O)CCc1c(C)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)C6(C)C(C(=O)OC)C(=CC=C56)C(=O)OC)c(C)c4C=C)c(C)c3CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPD-MA-A1,BPDMAA1,LS-15435,LS15435,FT-0655751,FT0655751,S1786,Verteporfin}

> <pdid>

> <targets>
{Others,Apoptosis,Autophagy,YAP}

> <classes>
{Apoptosis,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{9896625}

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
CCI_2022

> <id>
31900

> <plate>
HYCPK24642

> <well>
A16

> <supplier_cmpd_name>
Nicotinamide

> <ctcr_id>
809

> <supplier_cmpd_id>
HY-B0150

> <smiles>
NC(=O)c1cccnc1

> <pd_targets>
{SIRT2,SIRT1,SIRT3,HST2,PARP1,FAAH,SIRT5,SIR2RP1,SARM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Hydrolase,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Poly ADP-ribose polymerases","Endocannabinoid turnover","3.5.1.- Histone deacetylases (HDACs)","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Organelle biogenesis and maintenance","Immune System",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of 
lipids","Mitochondrial biogenesis","Innate Immune System","M Phase","Generic Transcription Pathway","Influenza Infection","Fatty acid metabolism","Transcriptional activation of mitochondrial biogenesi
s","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Influenza Viral RNA Transcription and Replication","Arachidonic acid metabolism","Toll Like Receptor 4 
(TLR4) Cascade","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","vRNA Synthesis","MyD88
-independent TLR4 cascade","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK eps
ilon"}

> <broad_targets>
{BST1,LDHA,PARP1,SIRT5}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{"3 Pyridinecarboxamide",SR-01000721872,SR01000721872,"Nicotinsaureamid Jenapharm","EINECS 202-713-4","EINECS 2027134","Jenapharm, Nicotinsaureamid",nicotinamide,niacinamide,98-92-0,98920,3-Pyridineca
rboxamide,3Pyridinecarboxamide,"Nicotinic acid amide",pyridine-3-carboxamide,pyridine3carboxamide,"vitamin PP",Papulex,Ami,T0934,SAM001246860,1505397,Prestw-1449,Nicotinamide,CPD000058212,NIACINAMIDE}

> <pdid>
PD000511

> <targets>
{Endogenous Metabolite,Sirtuin}

> <classes>
{Vitamin B3,enzyme cofactor,anti-pellagra,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{936}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
CCI_2022

> <id>
31901

> <plate>
HYCPK24641

> <well>
M3

> <supplier_cmpd_name>
Pregnenolone

> <ctcr_id>
6794

> <supplier_cmpd_id>
HY-B0151

> <smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{LMNA,SERPINA6,SHBG,AMPC,G6PD}

> <pathway_gtopdb>
{"Other nuclear protein","Secreted protein",Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","M Phase","Metabolism of steroids","Generic Transcription Pathway","Mitotic 
Metaphase and Anaphase","Metabolism of steroid hormones","Transcriptional Regulation by TP53","Mitotic Anaphase","Glucocorticoid biosynthesis","TP53 Regulates Metabolic Genes","Nuclear Envelope (NE) R
eassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SULT2B1}

> <broad_moa>
{"glutamate receptor modulator"}

> <synonyms>
{RESTW54,"RESTW 54",pregnenolone,145-13-1,145131,"145 13 1",3beta-Hydroxypregn-5-en-20-one,3betaHydroxypregn5en20one,"3beta Hydroxypregn 5 en 20 one",Arthenolone,Pregnetan,Pregneton,Pregnolon,Prenolon
,Regnosone,Skinostelon,5-Pregnen-3beta-ol-20-,5Pregnen3betaol20,S1914,Prestw-546,Pregnenolone}

> <pdid>
PD001701

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{8955}

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
M  END
> <name>
CCI_2022

> <id>
31902

> <plate>
HYCPK24638

> <well>
A4

> <supplier_cmpd_name>
Adenine

> <ctcr_id>
11561

> <supplier_cmpd_id>
HY-B0152

> <smiles>
Nc1ncnc2c1[nH]cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACACB,ACP1,APRT,MTAP,PECR,SRPK2}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{adenine,73-24-5,73245,1H-Purin-6-amine,1HPurin6amine,6-Aminopurine,6Aminopurine,9H-Purin-6-amine,9HPurin6amine,7H-Purin-6-amine,7HPurin6amine,"Vitamin B4",Adenin,Adeninimine,Leuco-4,Leuco4,6-Amino-1H
-purine,6Amino1Hpurine,6-Amino-3H-purine,6Amino3Hpurine,6-Amino-7H-purine,6Amino7Hpurine,6-Amino-9H-purine,6Amino9Hpurine,"1,6-Dihydro-6-iminopurine","1,6Dihydro6iminopurine",3,6-Dihydro-6-iminopurine
,6Dihydro6iminopurine,T0064,Adenine}

> <pdid>

> <targets>
{"Adenine phosphoribosyltransferase"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{190}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    7.6938   -2.2520    0.0000 Cl  0  5
    5.1932   -3.0130    0.0000 Cl  0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 10  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
CCI_2022

> <id>
31903

> <plate>
HYCPK24640

> <well>
C7

> <supplier_cmpd_name>
Ticlopidine (hydrochloride)

> <ctcr_id>
5244

> <supplier_cmpd_id>
HY-B0153A

> <smiles>
[Cl-].Clc1ccccc1C[NH+]2CCc3sccc3C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TICLOPIDINE HYDROCHLORIDE",53885-35-1,53885351,"Ticlopidine HCL",Ticlodix,Ticlodone,Ticlid,Panaldine,Tiklid,"5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine hydrochloride","5(2chlorobenzy
l)4,5,6,7tetrahydrothieno(3,2c)pyridine hydrochloride","Ticlopidine (hydrochloride)",53-32C,5332C,UNII-A1L4914FMF,UNIIA1L4914FMF,SAM001246558,1505677,Prestw-47,CPD000048468,"Ticlopidine hydrochloride"
}

> <pdid>

> <targets>
{}

> <classes>
{"PAF inhibitor"}

> <pubchem_cids>
{65335,657310,11301025}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 S   0  0
    0.1801   -6.9172    0.0000 C   0  0
   -0.8360   -8.0206    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 11  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28  6  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
31904

> <plate>
HYCPK24646

> <well>
F11

> <supplier_cmpd_name>
Fluticasone (propionate)

> <ctcr_id>
16228

> <supplier_cmpd_id>
HY-B0154

> <smiles>
CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0154,"Fluticasone (propionate)","Fluticasone (propionate)"}

> <pdid>
PD000354

> <targets>
{Endogenous Metabolite,Enterovirus,Glucocorticoid Receptor}

> <classes>
{Anti-infection,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
31905

> <plate>
HYCPK24638

> <well>
G6

> <supplier_cmpd_name>
Cytidine

> <ctcr_id>
3126

> <supplier_cmpd_id>
HY-B0158

> <smiles>
OCC1OC(C(O)C1O)N2C=CC(=N)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cytarabin,.beta.-Arabinosylcytosine,.beta.Arabinosylcytosine,".beta.-Cytosine arabinoside",".beta.Cytosine arabinoside",.beta.-D-Arabinosylcytosine,.beta.DArabinosylcytosine,Cytosine-.beta.-arabinosi
de,Cytosine.beta.arabinoside,Aracytidine,Cytarabinoside,Spongocytidine,1.beta.-D-Arabinosylcytosine,1.beta.DArabinosylcytosine,Alexan,MLS003389283,"Cytosine, .beta.-D-arabinoside","Cytosine, .beta.Dar
abinoside",S2053,Cytidine}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{596}

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
   11.1361    4.5567    0.0000 Cl  0  5
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5245    2.0171    0.0000 C   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.2444    5.9227    0.0000 N   0  0
   -1.8472    6.4683    0.0000 C   0  0
   -4.4159    6.8609    0.0000 C   0  0
   -4.1901    8.3446    0.0000 C   0  0  1  0  0  0
   -2.9882    9.1803    0.0000 C   0  0
   -3.8734   10.3883    0.0000 C   0  0
   -4.0362   11.8795    0.0000 C   0  0
   -5.4090   12.4840    0.0000 C   0  0
   -5.5689   13.9763    0.0000 O   0  0
   -4.3577   14.8612    0.0000 C   0  0
   -6.6190   11.5974    0.0000 C   0  0
   -7.9938   12.1994    0.0000 O   0  0
   -9.2024   11.3111    0.0000 C   0  0
   -6.4561   10.1062    0.0000 C   0  0
   -5.0833    9.5017    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3277   -4.5763    0.0000 O   0  0
    2.3908   -5.7477    0.0000 C   0  0
    8.6361    4.5567    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 16  1  0
 27 18  1  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  6  2  0
 31 32  1  0
 32 33  2  0
 33  4  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2   1  -1  36   1
M  END
> <name>
CCI_2022

> <id>
31906

> <plate>
HYCPK24636

> <well>
J14

> <supplier_cmpd_name>
Ivabradine (hydrochloride)

> <ctcr_id>
7480

> <supplier_cmpd_id>
HY-B0162A

> <smiles>
[Cl-].COc1cc2CCN(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC.[H+]

> <pd_targets>
{HCN1,HCN4,HCN2,HCN3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Cyclic nucleotide-regulated channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Cyclic nucleotide-regulated channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","HCN channels"}

> <broad_targets>
{HCN1,HCN3,HCN4}

> <broad_moa>
{"HCN channel blocker","potassium channel blocker","sodium channel blocker"}

> <synonyms>
{148849-67-6,148849676,"Ivabradine HCl",Procoralan,"Ivabradine (hydrochloride)",UNII-TP19837BZK,UNIITP19837BZK,Corlanor,TP19837BZK,CHEBI:85969,NCGC00181343-01,NCGC0018134301,"148849-67-6 (HCl)","14884
9676 (HCl)",Ivabradinehydrochloride,"Ivabradine HCl (Procoralan)",s16257,Corlent,S2086}

> <pdid>
PD000477

> <targets>
{Adrenergic Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{3045381,46856313}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.0987   -0.7504    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2526   -1.3618    0.0000 N   0  0
   -6.2524   -0.2436    0.0000 C   0  0
   -5.4979    1.0528    0.0000 N   0  0
   -4.0317    0.7358    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
  7 14  2  0
 14  3  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
31907

> <plate>
HYCPK24636

> <well>
J12

> <supplier_cmpd_name>
Detomidine (hydrochloride)

> <ctcr_id>
3869

> <supplier_cmpd_id>
HY-B0163A

> <smiles>
Cl.Cc1cccc(Cc2[nH]cnc2)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADRA2A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"DETOMIDINE HYDROCHLORIDE",90038-01-0,90038010,"Detomidine HCl",Domosedan,"MPV-253 AII","MPV253 AII","Detomidine (hydrochloride)",UNII-95K4LKB6QE,UNII95K4LKB6QE,"Detomidine hydrochloride (USAN)","5-(
2,3-Dimethylbenzyl)-1H-imidazole Hydrochloride","5(2,3Dimethylbenzyl)1Himidazole Hydrochloride",95K4LKB6QE,5-((2,5((2,3-dimet,3dimet,S2092,S2095,"Fosinopril Sodium"}

> <pdid>

> <targets>
{Adrenergic Receptor,RAAS}

> <classes>
{Endocrinology & Hormones,Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{56031,50986730}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    5.9922   -8.5946    0.0000 C   0  0
    4.4967   -8.4792    0.0000 N   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 N   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8825   -5.9149    0.0000 F   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
    3.6488   -9.7176    0.0000 C   0  0
    4.2942  -11.0717    0.0000 N   0  0
    3.4443  -12.3076    0.0000 C   0  0
    1.9490  -12.1896    0.0000 C   0  0
    1.3035  -10.8356    0.0000 C   0  0
   -0.1918  -10.7175    0.0000 O   0  0
    2.1534   -9.5996    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 26  1  0
M  END
> <name>
CCI_2022

> <id>
31908

> <plate>
HYCPK24640

> <well>
I15

> <supplier_cmpd_name>
Mizolastine

> <ctcr_id>
3769

> <supplier_cmpd_id>
HY-B0164

> <smiles>
CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4)c5nccc(O)n5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mizolastine,108612-45-9,108612459,Mizollen,Zolistan,"SL 85.0324",UNII-244O1F90NA,UNII244O1F90NA,Mistamine,"Mizolastine (Mizollen)",MKC-431,MKC431,CHEMBL94454,Mistalin,244O1F90NA,NCGC00181013-01,NCGC0
018101301,Mizolastina,Mizolastinum,Mizolen,Zolim,DSSTox_CID_26801,DSSToxCID26801,DSSTox-CID-26801,"DSSTox CID 26801",DSSTox_RID_81916,DSSToxRID81916,DSSTox-RID-81916,"DSSTox RID 81916",DSSTox_G,DSSTox
G,DSSTox-G,"DSSTox G",Prestw-1506}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{65906}

$$$$
CCI_2022
  SciTegic11012413012D

 31 31  0  0  1  0            999 V2000
   10.3003   -4.5074    0.0000 Na  0  3
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  1  0  0  0
    3.8946   -5.2592    0.0000 O   0  0
    2.5922   -7.5078    0.0000 C   0  0
    3.8904   -8.2609    0.0000 C   0  0  1  0  0  0
    5.1907   -7.5131    0.0000 O   0  0
    3.8883   -9.7617    0.0000 C   0  0
    5.1865  -10.5148    0.0000 C   0  0
    6.4868   -9.7671    0.0000 O   0  5
    5.1843  -12.0148    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 19 31  1  0
 31  9  1  0
 31 14  1  6
M  CHG  2   1   1  29  -1
M  END
> <name>
CCI_2022

> <id>
31909

> <plate>
HYCPK24641

> <well>
L21

> <supplier_cmpd_name>
Pravastatin (sodium)

> <ctcr_id>
2131

> <supplier_cmpd_id>
HY-B0165A

> <smiles>
[Na+].CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PRAVASTATIN SODIUM",81131-70-6,81131706,Mevalotin,Selektine,Elisor,Pravachol,Pravaselect,Lipostat,CS-514,CS514,"Pravastatin Sodium Salt","Eptastatin sodium","Pravastatin (sodium)",UNII-3M8608UQ61,UN
II3M8608UQ61,SQ-31000,SQ31000,"SQ-31,000","SQ31,000",CHEBI:8361,Bristacol,Lipemol,Prareduct,SAM001246656,CPD000469187}

> <pdid>

> <targets>
{Autophagy,Ferroptosis,HMG-CoA Reductase (HMGCR)}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16759173}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    4.0097   -3.2952    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0  2  0  0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  9 12  1  0
M  END
> <name>
CCI_2022

> <id>
31910

> <plate>
HYCPK24643

> <well>
L14

> <supplier_cmpd_name>
L-Ascorbic acid

> <ctcr_id>
4099

> <supplier_cmpd_id>
HY-B0166

> <smiles>
OC[C@H](O)[C@H]1OC(=O)C(=C1O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L-threo-Ascorbic acid","LthreoAscorbic acid","L threo Ascorbic acid","FEMA No. 2109","3-Oxo-L-gulofuranolactone (enol form)","3OxoLgulofuranolactone (enol form)","3 Oxo L gulofuranolactone (enol for
m)","l-ascorbic acid","lascorbic acid",S3114,Prestw-325,"Vitamin C","Ascorbic acid"}

> <pdid>
PD000091

> <targets>
{Apoptosis,Calcium Channel,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{54670067}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987   -1.1267    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1   1  10  -1
M  END
> <name>
CCI_2022

> <id>
31911

> <plate>
HYCPK24644

> <well>
B17

> <supplier_cmpd_name>
Sodium Salicylate

> <ctcr_id>
189

> <supplier_cmpd_id>
HY-B0167A

> <smiles>
[Na+].Oc1ccccc1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"salicylate de sodium",SCHEMBL8922293,HMS500P03,"Sodium salicylate",54-21-7,54217,"Sodium 2-hydroxybenzoate","Sodium 2hydroxybenzoate",Salsonin,Clin,Enterosalicyl,Enterosalil,Entrosalyl,Glutosalyl,Ke
rasalicyl,Magsalyl,Alysine,Aroall,Kerosal,Nadisal,Salisod,"Benzoic a",T0335,1500533,"SODIUM SALICYLATE"}

> <pdid>
PD001760

> <targets>
{}

> <classes>
{keratolytic}

> <pubchem_cids>
{23698465,16760658}

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
   11.3852    1.8319    0.0000 O   0  0
   11.3852    0.3319    0.0000 C   0  0
   10.0859   -0.4177    0.0000 O   0  0
   12.6852   -0.4181    0.0000 C   0  0
   13.9852    0.3319    0.0000 C   0  0
   13.9866    1.8327    0.0000 C   0  0
   15.2859    2.5823    0.0000 O   0  0
   12.6880    2.5835    0.0000 O   0  0
   20.3851    1.8319    0.0000 O   0  0
   20.3851    0.3319    0.0000 C   0  0
   19.0859   -0.4177    0.0000 O   0  0
   21.6851   -0.4181    0.0000 C   0  0
   22.9851    0.3319    0.0000 C   0  0
   22.9865    1.8327    0.0000 C   0  0
   24.2858    2.5823    0.0000 O   0  0
   21.6880    2.5835    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  6  1  0
 20 15  1  0
  5 21  1  0
 21 22  1  0
 22  2  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
CCI_2022

> <id>
31912

> <plate>
HYCPK24640

> <well>
E5

> <supplier_cmpd_name>
Azatadine (dimaleate)

> <ctcr_id>
16087

> <supplier_cmpd_id>
HY-B0170A

> <smiles>
CN1CCC(=C2c3ccccc3CCc4cccnc24)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Azatadine maleate",HY-B0170A,"Azatadine (dimaleate)","Azatadine (dimaleate)"}

> <pdid>

> <targets>
{Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
31913

> <plate>
HYCPK24635

> <well>
H17

> <supplier_cmpd_name>
Antipyrine

> <ctcr_id>
5507

> <supplier_cmpd_id>
HY-B0171

> <smiles>
CN1N(C(=O)C=C1C)c2ccccc2

> <pd_targets>
{NAPRT,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,Ligase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of lipids","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Nicotinate metabolism","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Nicotinamide salvaging","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of D
PAn-3 SPMs"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{antipyrine,Phenazone,60-80-0,60800,Antipyrin,Phenazon,Analgesine,Anodynine,Anodynin,Azophen,Fenazone,"2,3-Dimethyl-1-phenyl-5-pyrazolone","2,3Dimethyl1phenyl5pyrazolone",Antipirin,Phenozone,Apirelina
,Azophene,Methozin,Parodyne,Phenazonum,Phenylone,Pyrazophyl,Sedatine,Sedatin,Dimethy,T0734,1500128,Prestw-29,Antipyrine,ANTIPYRINE}

> <pdid>
PD002469

> <targets>
{Others}

> <classes>
{analgesic,Others}

> <pubchem_cids>
{2206}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
M  END
> <name>
CCI_2022

> <id>
31914

> <plate>
HYCPK24641

> <well>
L9

> <supplier_cmpd_name>
Lithocholic acid

> <ctcr_id>
2742

> <supplier_cmpd_id>
HY-B0172

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{CASP7,EPHA2,HSD17B10,TSHR,GROES,GROL,MAPT,BLM,PTPN1,VDR,ST3GAL1,CTDSP1,MDM4,TP53,TDP1,MAPK1,NR1I2,FFP,CYP3A4,GPBAR1,NR1H4,HIF1A,ALD,PTPN2,HSPD1,HSPE1,AKR1B1,AKR1B10}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other cytosolic protein","Transcription factor",Protease,Kinase,Oxidoreductase,"Family A G protein-coupled receptor",Phosphatase,"Nuclear receptor",
Transferase,Hydrolase,"Cytochrome P450","Cysteine protease","Protein Kinase","Peptide receptor (family A GPCR)","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3",
"Small molecule receptor (family A GPCR)","Cysteine protease CD clan","TK protein kinase group","Glycohormone receptor","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","S
erine/threonine protein phosphatase","CMGC protein kinase group","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cysteine prote
ase C14 family","Tyrosine protein kinase Eph family","Nuclear hormone receptor subfamily 1 group I member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group I member 2","
Cytochrome P450 3A4","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors",Phosphatases,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","CD: Cysteine (C) 
Peptidases","Receptor kinases","Glycoprotein hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","1I. Vitamin D receptor-like receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","CYP3 family","Bile acid receptor","1H. Liver X receptor-like receptors","C14: Caspase","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTK
s)","ERK subfamily","Type XIII RTKs: Ephrin receptor family","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Programmed Cell Death","Developmental Biology",Metabolism,Disease,"Neuronal System","DNA Repair","Gene expression (Transcription)","Metabolism of proteins","Immune System","Cellular responses to ext
ernal stimuli",Apoptosis,"Nervous system development","Metabolism of amino acids and derivatives","Infectious disease","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","RNA Pol
ymerase II Transcription","Post-translational protein modification","Innate Immune System","Metabolism of lipids","Cellular responses to stress","Cytokine Signaling in Immune system","Intrinsic Pathwa
y for Apoptosis","Axon guidance","Branched-chain amino acid catabolism","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Generic Tra
nscription Pathway",SUMOylation,"SARS-CoV Infections","Nonhomologous End-Joining (NHEJ)","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroi
ds","Cellular response to hypoxia","Interferon Signaling","Apoptotic factor-mediated response","EPH-Ephrin signaling","Leishmania parasite growth and survival","Activation of NMDA receptors and postsy
naptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-1 Infection","T
oll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interferon gamma
 signaling","Cytochrome c-mediated apoptotic response","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",
"HDR through Homologous Recombination (HRR)","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Translation of structural proteins","MyD88 cascade initiated on
 plasma membrane","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Regulation of IFNG signaling","Activation of caspases through apoptosome-mediated cleavage","ADORA2B mediated ant
i-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Maturation of protein 3a","MAP kinase activation","Biosynthesis of maresin-
like SPMs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","
ERK/MAPK targets","ERKs are inactivated","Metabolism of vitamins and cofactors","Metabolism of fat-soluble vitamins","Metabolism of steroid hormones","Retinoid metabolism and transport","Pregnenolone 
biosynthesis"}

> <broad_targets>
{GPBAR1,NR1H4,NR1I2,VDR}

> <broad_moa>
{"FXR antagonist","vitamin D receptor agonist"}

> <synonyms>
{RESTW79,"LITHOCHOLIC ACID",434-13-9,434139,"Lithocolic acid",Lithocholate,"3alpha-Hydroxy-5beta-cholan-24-oic acid","3alphaHydroxy5betacholan24oic acid","3alpha-Hydroxy-5beta-cholanic acid","3alphaHy
droxy5betacholanic acid","3alpha-Hydroxycholanic acid","3alphaHydroxycholanic acid","3-alpha-Hydroxycholanic acid","5beta-Cholanic acid-3alpha-ol","5betaCholanic acid3alphaol",NCI-C03861,NCIC03861,3,T
2202,Prestw-796,"Lithocholic acid"}

> <pdid>
PD001530

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9903}

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
    7.5987    1.1216    0.0000 Na  0  3
    5.0987    1.1216    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 O   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 C   0  0
   -7.7942    5.9963    0.0000 O   0  5
   -5.1964    5.9922    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  4   1   1   2   1  11  -1  23  -1
M  END
> <name>
CCI_2022

> <id>
31915

> <plate>
HYCPK24635

> <well>
F16

> <supplier_cmpd_name>
Olsalazine (Disodium)

> <ctcr_id>
4222

> <supplier_cmpd_id>
HY-B0174

> <smiles>
[Na+].[Na+].Oc1ccc(cc1C([O-])=O)N=Nc2ccc(O)c(c2)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OLSALAZINE SODIUM",6054-98-4,6054984,Dipentum,"Olsalazine Disodium","Disodium 5,5'-azodisalicylate","Disodium 5,5'azodisalicylate","Benzoic acid, 3,3'-azobis(6-hydroxy-, disodium salt","Benzoic acid
, 3,3'azobis(6hydroxy, disodium salt","Sodium azodisalicylate","Olsalazine (Disodium)","CJ 91B",UNII-Y7JEW0XG7I,UNIIY7JEW0XG7I,"Olsalazine sodium (USAN)",C,T1544,S4041,"Olsalazine disodium","Olsalazin
e Sodium"}

> <pdid>

> <targets>
{Others,Antibiotic,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{135413505}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0950   -3.7517    0.0000 C   0  0
  -10.3926   -2.9993    0.0000 C   0  0
  -10.3898   -1.4993    0.0000 C   0  0
  -11.6866   -0.7438    0.0000 S   0  0
  -11.6817    0.7571    0.0000 C   0  0
  -12.9778    1.5121    0.0000 F   0  0
  -10.3800    1.5024    0.0000 F   0  0
  -11.6761    2.2570    0.0000 F   0  0
   -9.0894   -0.7517    0.0000 C   0  0
   -7.7918   -1.5041    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 26 16  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 11  1  0
M  END
> <name>
CCI_2022

> <id>
31916

> <plate>
HYCPK24636

> <well>
H11

> <supplier_cmpd_name>
Toltrazuril

> <ctcr_id>
5216

> <supplier_cmpd_id>
HY-B0175

> <smiles>
CN1C(=O)NC(=O)N(C1=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)c(C)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{Toltrazuril,69004-03-1,69004031,Baycox,"bay vi 9142","Bay-i 9142","Bayi 9142",UNII-QVZ3IAR3JS,UNIIQVZ3IAR3JS,QVZ3IAR3JS,Toltrazurilo,Toltrazurilum,Toltrazuril-d3,Toltrazurild3,MFCD00867201,"Toltrazur
ilum (Latin)","Toltrazurilo (Spanish)",SR-05000001740,SR05000001740,"Toltrazuril (USAN:INN:BAN)",T1061,1505681,Prestw-1195,TOLTRAZURIL}

> <pdid>
PD000337

> <targets>
{Antibiotic,Parasite}

> <classes>
{coccidiostat,Anti-infection}

> <pubchem_cids>
{68591}

$$$$
CCI_2022
  SciTegic11012413012D

  5  3  0  0  0  0            999 V2000
    5.1000    1.1254    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    2.5993    0.0004    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  END
> <name>
CCI_2022

> <id>
31917

> <plate>
HYCPK24633

> <well>
M18

> <supplier_cmpd_name>
Guanidine (hydrochloride)

> <ctcr_id>
6539

> <supplier_cmpd_id>
HY-B0178A

> <smiles>
Cl.NC(N)=N

> <pd_targets>
{ALDH2,KCNA1,KCNA10,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNA7,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNQ1,KCNQ2,
KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS2,KCNS3,KCNV1,KCNV2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft","Metabolism of serotonin"}

> <broad_targets>
{ALDH2,DLG4,GAMT,RNASE1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{AKOS026749889,"Guanidine hydrochloride",50-01-1,50011,"Guanidinium chloride","guanidine HCl","Guanidine, monohydrochloride","GUANIDINE MONOHYDROCHLORIDE","Aminoformamidine hydrochloride","Aminomethan
amidine hydrochloride","Guanidine (hydrochloride)",guani,T0415,S4070,"Guanidine HCl"}

> <pdid>
PD009973

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{22280438,5742,5460839,10855382}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3032    3.7490    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <name>
CCI_2022

> <id>
31918

> <plate>
HYCPK24638

> <well>
K12

> <supplier_cmpd_name>
Altretamine

> <ctcr_id>
2557

> <supplier_cmpd_id>
HY-B0181

> <smiles>
CN(C)c1nc(nc(n1)N(C)C)N(C)C

> <pd_targets>
{THRB,CHRM1,CYP1A2,NS1,LMNA,CREBBP,HSD17B10}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Writ
er,Oxidoreductase,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Histone acetyltransferase","Nuclear hormone receptor subfamily 1 group A"
,"Monoamine receptor","Cytochrome P450 family 1A","p300/CBP family","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Bromodomain-containing proteins","1A. Thyroid hormone receptors","Acetylcholine 
receptors (muscarinic)","CYP1 family","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)","Post-translational protein modification","Signaling by GPCR","Biological oxidations",Mitotic,
"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives",SUMOylation,"GPCR ligand binding","Phase I - Functionalization of compounds","M Phase","Generic Transcription Pathway","Br
anched-chain amino acid catabolism","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","
Transcriptional Regulation by TP53","SUMOylation of intracellular receptors","Amine ligand-binding receptors",Xenobiotics,"Mitotic Anaphase","TP53 Regulates Transcription of Cell Death Genes","Muscari
nic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","TP53 Regulates Transcription of Genes Involved in Cytochrome C Relea
se","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{"Altretamine (USP/INN)",altretamine,645-05-6,645056,HEXAMETHYLMELAMINE,Hexalen,Hexastat,Hemel,"2,4,6-Tris(dimethylamino)-1,3,5-triazine","2,4,6Tris(dimethylamino)1,3,5triazine","Melamine, hexamethyl-
","Melamine, hexamethyl",Altretaminum,Altretamina,"Altretaminum (INN-Latin)","Altretaminum (INNLatin)",N2,N4,N6,N6-hexamethyl-1,N6hexamethyl1,3,5-t,5t,T1241,13875,SAM002564241,1503065,Prestw-946,"NSC 
13875",Altretamine,CPD000058181,ALTRETAMINE}

> <pdid>
PD001093

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2123}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
31919

> <plate>
HYCPK24644

> <well>
J16

> <supplier_cmpd_name>
Carmofur

> <ctcr_id>
5295

> <supplier_cmpd_id>
HY-B0182

> <smiles>
CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O

> <pd_targets>
{LMNA,CYP3A4,SQOR,REP,MAPK3,ASAH1,CYP2D6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Cytochrome P450",Oxidoreductase,Transferase,Kinase,Hydrolase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3A","CMGC p
rotein kinase group","Cytochrome P450 family 2D","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Anti-infective targets","Kinases (EC 2.7.x.x)","Ceramide turnover","CYP3 family","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Acid ceramidase","CYP2 family: drug metabolising subset","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Immune System",Mitotic,"Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","Innate Immune System","Biological oxidations","M Phase
","Biosynthesis of specialized proresolving mediators (SPMs)","Sulfur amino acid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Sphingolipid metabolism","Phase I - Functionalization 
of compounds","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Degradation of cysteine and homocysteine","SARS-CoV-2 Infection","Toll Like Receptor 5 (TLR5) Cascade","Glycosphingol
ipid metabolism","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Biosynthesis of maresins","Sulfide oxidation to sulfate","SARS-CoV-2 Genome Replication and Transcription","MyD88 ca
scade initiated on plasma membrane",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","MAP kinase activation","CYP2E1 reactions"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{carmofur,61422-45-5,61422455,Mifurol,1-Hexylcarbamoyl-5-fluorouracil,1Hexylcarbamoyl5fluorouracil,Yamafur,UNII-HA82M3RAB2,UNIIHA82M3RAB2,"1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4
-dioxo-","1(2H)Pyrimidinecarboxamide, 5fluoroNhexyl3,4dihydro2,4dioxo","5-fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide","5fluoroNhexyl2,4dioxo3,4dihydropyrimidine1(2H)carboxamide",
HA82M3RAB2,5-fluo,5fluo,T1307,SAM001246692,1505317,Carmofur,CPD000466363,CARMOFUR}

> <pdid>
PD000944

> <targets>
{Nucleoside Antimetabolite/Analog,SARS-CoV,Virus Protease}

> <classes>
{antineoplastic,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2577}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 18 21  1  0
 21  4  2  0
 21 22  1  0
 22  8  1  0
 22 14  2  0
M  END
> <name>
CCI_2022

> <id>
31920

> <plate>
HYCPK24643

> <well>
O6

> <supplier_cmpd_name>
Ellagic acid

> <ctcr_id>
1995

> <supplier_cmpd_id>
HY-B0183

> <smiles>
Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34

> <pd_targets>
{SYK,SQLE,CA7,CA14,LYN,POLH,ATG4B,HSPA1A,TEK,HSD17B10,APP,KDM4E,THRB,HPGD,IMPA1,BLM,GSTP1,CSNK2A1,CSNK2A2,CSNK2B,TDP1,MAPT,MAPK1,ALD,PRKACA,PRKACB,PRKACG,GSK3B,CA12,RECQL,EPHX2,FGR,CA2,CA3,CA4,CA6,CA9
,SRC,POLI,MAP3K8,ELAVL3,DUSP6,FFP,ATM,GSR,MAOA,GAPDH,APEX1,TPT1,CYP2C19,GAA,CYP2C9,GST,HBB,RORC,SMAD3,AMPC,POLB,AKR1B1,CA13,CA5B,DUSP3,HSPA8,CA1,AOX1,MIF,USP2,KMT2A,ALDOA,TP53,POL,LMNA,BACE1,MEN1,LEF,
TXNRD1,TXNRD2,TXNRD3,ALOX15,CARM1,CA5A,EIF4G1,MCL1,EPHB4,IGF1R,GALNT2,AKT1,NUAK1,BRAF,GPR35,SLC22A6,AURKB,CCND1,CDK4,EGFR,FLT4,CCNA1,CCNA2,CDK2,ERBB2,PLK1,AURKA,KDR,MET,PDGFRB,TSNAX,PTK2,INSR,PLK4,PRK
CA,PRKCB}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein","Secreted protein","Other nuclear protein",Transporter,Kinase,Oxidoreductase,
Lyase,Protease,Transferase,Eraser,"Nuclear receptor",Hydrolase,Phosphatase,"Cytochrome P450",Isomerase,Reader,Writer,"Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase
","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Serine protease","Protein Phosphatase","Cytochrome P450 family 2",Bromodomain,"Aspartic protease","Metallo protease",
"Protein methyltransferase","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","TK protein kinase group","Cysteine protease CA clan","Jumonji domain-containing","Nuclear ho
rmone receptor subfamily 1 group A","Other protein kinase group","CMGC protein kinase group","AGC protein kinase group","Serine protease SC clan","STE protein kinase group","Serine/threonine/tyrosine 
protein phosphatase","Atypical protein kinase group","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Aspartic protease AA clan","Metallo protease MAE clan","Protein arginin
e methyltransferase","CAMK protein kinase group","TKL protein kinase group","Carboxylic acid receptor","SLC22 family of organic cation and anion transporters","Tyrosine protein kinase Syk family","Cys
teine protease C1A family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tie family","Nuclear hormone receptor subfamily 1 group A member 2","Other protein kinase CK2 family","CMGC pro
tein kinase MAPK family","AGC protein kinase PKA family","CMGC protein kinase GSK family","Serine protease S33 family","STE protein kinase STE11 family","Atypical protein kinase PIKK family","Cytochro
me P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C19 family","Aspartic protease A1A subfamily","Metallo protease M34 family","Tyrosine pro
tein kinase Eph family","Tyrosine protein kinase InsR family","AGC protein kinase AKT family","CAMK protein kinase CAMK1 family","TKL protein kinase RAF family","Kynurenic acid receptor","Other protei
n kinase AUR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other protein kinase PLK family","Tyrosine protein kinase Met family
","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Fak family","AGC protein kinase PKC family","CMGC protein kinase ERK1","CAMK protein kinase NuaK subfamily","CMGC protein kinase CDC2 
subfamily","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Lanosterol biosynthesis pathway","Carbonic anhydrases","Peptidases and proteinases","Heat shock proteins","Chromatin modi
fying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Inositol phosphate turnover","Kinases (EC 2.7.x.x)",Hydrolases,"1.-.-.- Oxidoreductases","Catecholamine turnover","Cytochrome P450","3
.2.1.- Glycosidases","L-Arginine turnover","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","SLC superfamily of solute carriers","Receptor kinases","CA: Cysteine (C) Peptidases
","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","Prostaglandin synthases","Inositol monophosphatase","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 
7","Sterile 11","Sterile 20 kinases",Atypical,"CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","AA: Aspartic (A) Peptidases",Lip
oxygenases,"2.1.1.- Protein arginine N-methyltransferases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Orphan and other 7TM receptors","SLC22 family 
of organic cation and anion transporters","TK: Tyrosine kinase","C54: Aut2 peptidase","Mitogen-activated protein kinases (MAP kinases)","Glycogen synthase kinase (GSK) family","Other protein kinases",
"STE-unique family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","C19: Ubiquitin-specific protease","A1: Pepsin","Protein kinase A (PKA) family","Akt (Protein kinase B","PKB) family
","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","Class A Orphans","Organic anion transporters (OATs)","Protein kinase C (PKC) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosin
e kinases (RTKs)","ERK subfamily","GSK subfamily","Casein kinase 2 (CK2) family","Other PIKK family kinases","NuaK subfamily","RAF family","Aurora kinase (Aur) family","Polo-like kinase (PLK) family",
"Delta subfamily","Alpha subfamily","Syk family","Src family","Type XII RTKs: TIE family of angiopoietin receptors","Type XIII RTKs: Ephrin receptor family","Type II RTKs: Insulin receptor family","Ty
pe I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type
 III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Fak family"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair",Autophagy,"Cellular responses to external stimuli","Signal Transduction","Immune System","Metabolism of proteins","Neuronal System","Gene expression (Transcription)","
Transport of small molecules","Cell Cycle",Hemostasis,"Developmental Biology","Vesicle-mediated transport","Infectious disease","Metabolism of lipids","Reversible hydration of carbon dioxide","DNA Dou
ble-Strand Break Repair",Macroautophagy,"Cellular responses to stress","MAPK family signaling cascades","Metabolism of amino acids and derivatives","Innate Immune System","Post-translational protein m
odification","Inositol phosphate metabolism","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription","O2/CO2 exchange in erythrocytes","Signaling by Receptor 
Tyrosine Kinases","DNA Damage Bypass","Cytokine Signaling in Immune system","Cell Cycle Checkpoints","Metabolism of carbohydrates","Base Excision Repair","Diseases of metabolism","Diseases of signal t
ransduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","Platelet activation","signaling and aggregation",Mitotic,"Amyloid fiber formation",Translation,"Ne
rvous system development","Membrane Trafficking","Signaling by GPCR","SLC-mediated transmembrane transport","Intracellular signaling by second messengers","Gene Silencing by RNA","Leishmania infection
","Metabolism of steroids","Homology Directed Repair","Cellular response to heat stress","MAPK1/MAPK3 signaling","Branched-chain amino acid catabolism","Toll-like Receptor Cascades",SUMOylation,"Biosy
nthesis of specialized proresolving mediators (SPMs)","Synthesis of IP2",IP,"and Ins in the cytosol","Phase II - Conjugation of compounds","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptor
s and postsynaptic signal transmission","SARS-CoV Infections","Generic Transcription Pathway","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Signaling by NTRK
s","Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template","Signaling by Interleukins","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Glucose me
tabolism","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Neutrophil degranulation","Signaling by TGF-beta Receptor Complex in Cancer","Metabolism of water-soluble vitam
ins and cofactors","Response to elevated platelet cytosolic Ca2+","M Phase","Uptake and actions of bacterial toxins","Eukaryotic Translation Initiation","Mitotic G2-G2/M phases","Axon guidance","Signa
ling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine c
ompounds","GPCR downstream signalling","Signaling by VEGF","PIP3 activates AKT signaling","Small interfering RNA (siRNA) biogenesis","Leishmania parasite growth and survival","Regulation of cholestero
l biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HSF1-dependent transactivation","RAF/MAP kinase cascade","Toll Like Receptor 5 (TLR5) Ca
scade","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Glutathione conjugation","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Transcrip
tional Regulation by TP53","Regulation of gene expression by Hypoxia-inducible Factor","Signaling by NTRK1 (TRKA)","Termination of translesion DNA synthesis","Interleukin-1 family signaling","p53-Depe
ndent G1/S DNA damage checkpoint","Amine Oxidase reactions",Gluconeogenesis,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type
","Glycogen storage diseases","Transcriptional regulation by RUNX3","Loss of Function of SMAD2/3 in Cancer","Metabolism of steroid hormones","Interleukin-12 family signaling","Vitamins B6 activation t
o pyridoxal phosphate","Transcriptional regulation by RUNX1","Platelet degranulation","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cap-d
ependent Translation Initiation","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","EPH-Ephrin signaling","IGF1R signaling cascade","Golgi-to-ER retrograde transport","Class A/1 (Rhodopsi
n-like receptors)","Organic cation/anion/zwitterion transport","G alpha (q) signalling events","VEGF ligand-receptor interactions","Semaphorin interactions","VEGFA-VEGFR2 Pathway","Negative regulation
 of the PI3K/AKT network","Parasite infection","G alpha (i) signalling events","Mitotic Prophase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of gene expression by
 SREBF (SREBP)","HDR through Homologous Recombination (HRR)","Attenuation phase","MyD88 cascade initiated on plasma membrane","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvi
ns","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresins","Regulation of TP53 Activity","Signalling to ERKs","Interleukin-1 signaling","p5
3-Dependent G1 DNA Damage Response","TP53 Regulates Metabolic Genes","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","PCNA-Dependent Long Patch Base Excision Repair",Xenobio
tics,"Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","SMAD2/3 MH2 Domain Mutants in Cancer","Pregnenolone biosynthesis","Interleukin-12 signaling","RUNX1 
regulates genes involved in megakaryocyte differentiation and platelet function","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Cycle Genes","Activation of the 
mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Centrosome maturation","EPHB-mediated forward signaling","IRS-related events triggered by IGF1R","COPI-independe
nt Golgi-to-ER retrograde traffic","Organic anion transport","Gastrin-CREB signalling pathway via PKC and MAPK","VEGF binds to VEGFR leading to receptor dimerization","Sema4D in semaphorin signaling",
"VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Visual phototransduction","Nuclear Envelope Breakdown","FCGR3A-mediated IL10 synthesis"
,"TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","MAP kinase activation","Replication of 
the SARS-CoV-1 genome","Regulation of TP53 Activity through Phosphorylation","Signalling to RAS","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Stabilization of p53","CYP2E1 reactions","Gene and protei
n expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and r
esolvins","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest","Translation initiation complex formation","Loss of proteins required for interphase microtubule organization from th
e centrosome","Prolonged ERK activation events","Separation of Sister Chromatids","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition
 of cell attachment and migration","FCGR3A-mediated phagocytosis","The phototransduction cascade","Depolymerisation of the Nuclear Lamina","Presynaptic phase of homologous DNA pairing and strand excha
nge","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Initiation of Nuclear Envelope (NE) Ref
ormation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation",Inactivation,"recovery and regulation of the phototransduction cascade","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA3,CA4,CA5A,CA5B,CA6,CA7,CA9,CSNK2A1,GSK3B,PRKACA,PRKCA,PRKCB,SQLE,SYK}

> <broad_moa>
{"glutathione transferase inhibitor","non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{"ellagic acid",476-66-4,476664,"Benzoaric acid",Elagostasine,Lagistase,"2,3,7,8-Tetrahydroxychromeno(5,4,3-cde)chromene-5,10-dione","2,3,7,8Tetrahydroxychromeno(5,4,3cde)chromene5,10dione","Eleagic a
cid","Alizarine Yellow",Gallogen,"Llagic acid","Acide ellagique","Acido elagico","Acidum ellagicum","C.I. 5500",T0465,NSC407286,1502245,"NSC 407286","Ellagic acid","ELLAGIC ACID"}

> <pdid>
PD001339

> <targets>
{Casein Kinase,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{antineoplastic,hemostatic,antimutagenic,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{5281855}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
31921

> <plate>
HYCPK24644

> <well>
B9

> <supplier_cmpd_name>
Lidocaine

> <ctcr_id>
4905

> <supplier_cmpd_id>
HY-B0185

> <smiles>
CCN(CC)CC(=O)Nc1c(C)cccc1C

> <pd_targets>
{SCN2A,AMPC,SCN1A,SCN3A,MAPK1,SCN9A,SCN5A,MAPT,LMNA,CHRM1,SCN4A,SCN10A,ALDH1A1,CYP3A4,GAA,BLM,SCN11A,SCN7A,SCN8A,EGFR}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor","Voltage-gated ion channel",Hydrolase,Kinase,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrom
e P450","Voltage-gated sodium channel","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","CMGC protein kinase group","Monoamine receptor","Cytochrome P450 family 3A
","TK protein kinase group","CMGC protein kinase MAPK family","Acetylcholine receptor","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Catalytic receptors","Voltage-gated sodium
 channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP3 family","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinas
e","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Neuronal System","Cell Cycle","Signal Transduction",Metabolism,Disease,"DNA Repair","Nervous system development","Innate Immune System","Transmission across C
hemical Synapses",Mitotic,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Break Repair","Axon guidance","Toll-like Receptor Cascades","Ne
urotransmitter receptors and postsynaptic signal transmission","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","D
iseases of carbohydrate metabolism","Homology Directed Repair","GPCR downstream signalling","L1CAM interactions","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic ev
ents","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","G alpha (q) signalling events","Interaction between L1 and Ankyrins","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Mitoti
c Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)","HDR through Homologous Recombination (HRR)","Gastrin-CREB signalling pathway via PKC a
nd MAPK","MAP kinase activation","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Homologous DNA P
airing and Strand Exchange","EGFR Transactivation by Gastrin","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous 
DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EGFR,SCN10A,SCN5A,SCN9A}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{lidocaine,137-58-6,137586,Lignocaine,Xylocaine,"2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide","2(Diethylamino)N(2,6dimethylphenyl)acetamide",Lidoderm,Anestacon,Esracaine,Duncaine,Alphacaine,Cappi
caine,Gravocain,Isicaina,L-Caine,LCaine,Leostesin,Maricaine,Xylocain,Xylocitin,Solcain,Isicaine,Xylestes,T0468,S1357,SAM001247018,Lidocaine,CPD000058189}

> <pdid>
PD003120

> <targets>
{"Histamine Receptor",Apoptosis,ERK,MEK,NF-ºB,"Sodium Channel"}

> <classes>
{Neuronal Signaling,Apoptosis,MAPK/ERK Pathway,Membrane Transporter/Ion Channel,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{3676}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
   -9.1025   -0.7622    0.0000 C   0  0
   -7.8048   -1.5144    0.0000 O   0  0
  -10.4026   -1.5103    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
31922

> <plate>
HYCPK24640

> <well>
G7

> <supplier_cmpd_name>
Tranilast

> <ctcr_id>
4380

> <supplier_cmpd_id>
HY-B0195

> <smiles>
COc1ccc(/C=C/C(=O)Nc2ccccc2C(O)=O)cc1OC

> <pd_targets>
{HPGDS,KDM4E,RAB9A,RORC,PKM,NPC1,TP53,PYK,HIF1A,MAPK1,NFKB1,ALOX12,APEX1,THPO,NPSR1,KMT2A,MEN1,CYP3A4,ALDH1A1,NS1,HPGD,CHRM1,PMP22,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Membrane receptor",Transferase,Eraser,Hydrolase,"Nuclear receptor",Kinase,"Family A 
G protein-coupled receptor",Reader,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Peptide receptor (family 
A GPCR)",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","ATP-binding cassette","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protei
n kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","CMG
C protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 3A4","Acetylcholine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)",
"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Prostaglandin synthases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","SLC65 NPC-type
 cholesterol transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","Acetylcholine receptors (
muscarinic)","ABCC subfamily","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Immune System","DNA Repair",Hemostasis,Disease
,"Developmental Biology","Metabolism of lipids","Signaling by Rho GTPases","RNA Polymerase II Transcription","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Cel
l Cycle Checkpoints","Cellular responses to stress","Innate Immune System","Cytokine Signaling in Immune system","Base Excision Repair","Platelet activation","signaling and aggregation","Infectious di
sease","Biological oxidations","Signaling by GPCR","Nervous system development","Fatty acid metabolism","Rho GTPase cycle","Generic Transcription Pathway","Glucose metabolism","Plasma lipoprotein clea
rance","G1/S DNA Damage Checkpoints","Cellular response to hypoxia","Toll-like Receptor Cascades","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of
 Abasic Sites (AP sites)","Platelet Aggregation (Plug Formation)","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann
 cell myelination","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Arachidonic acid metabolism","RHOBTB GTPase Cycle","Transcriptional regulation by RUNX3",Glycolysis,"LDL cle
arance","p53-Dependent G1/S DNA damage checkpoint","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","Bi
osynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Biosynth
esis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Bile acid and bile salt metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (T
X)","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Biosynthe
sis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates genes involved in megakaryocyte differentiati
on and platelet function","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Stabilization of p53","MAP kinase a
ctivation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived maresins","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Muscari
nic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kina
ses","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HPGDS,HRH1}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{RESTW119,NCGC00018185-05,NCGC0001818505,SMR000058373,"2-((3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl)amino)benzoic Acid","2((3(3,4Dimethoxyphenyl)1oxo2propenyl)amino)benzoic Acid",tranilast,53902-12-8,
53902128,Rizaben,trans-Tranilast,transTranilast,Tranilastum,70806-55-2,70806552,"MK 341","N-(3,4-Dimethoxycinnamoyl)anthranilic acid","N(3,4Dimethoxycinnamoyl)anthranilic acid",UNII-HVF50SMY6E,UNIIHVF
50SMY6E,SB-252218,SB252218,T2270,T2690,SAM001246737,Prestw-1198,Trans-Tranilast,Tranilast,CPD000058373}

> <pdid>
PD000929

> <targets>
{Angiotensin Receptor,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{5282230}

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    0.5586   -5.1668    0.0000 C   0  0
    1.1640   -3.7944    0.0000 C   0  0
    0.2783   -2.5827    0.0000 C   0  0
    0.8840   -1.2095    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.5043    0.0000    0.0000 N   0  0
   -1.9556    1.4291    0.0000 C   0  0
   -2.4219    2.8581    0.0000 C   0  0
   -3.9262    2.8581    0.0000 C   0  0
   -4.3925    1.4291    0.0000 C   0  0
   -3.1740    0.5415    0.0000 C   0  0
   -0.7521    2.3016    0.0000 C   0  0
   -0.7521    3.8016    0.0000 O   0  0
    0.4513    1.4291    0.0000 N   0  0
    1.8744    1.8982    0.0000 C   0  0
    2.9947    0.8995    0.0000 C   0  0
    4.4200    1.3670    0.0000 C   0  0
    5.5376    0.3665    0.0000 C   0  0
    5.2299   -1.1016    0.0000 C   0  0
    3.8047   -1.5692    0.0000 C   0  0
    2.6871   -0.5687    0.0000 C   0  0
    6.3481   -2.1025    0.0000 C   0  0
    6.0382   -3.5703    0.0000 C   0  0
    7.1542   -4.5725    0.0000 C   0  0
    8.5802   -4.1071    0.0000 C   0  0
    8.8902   -2.6395    0.0000 C   0  0
    7.7742   -1.6372    0.0000 C   0  0
    8.0843   -0.1689    0.0000 C   0  0
    7.0764    0.9248    0.0000 N   0  0
    7.8268    2.2236    0.0000 N   0  0
    9.2939    1.9113    0.0000 N   0  0
    9.4503    0.4195    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
M  END
> <name>
CCI_2022

> <id>
31923

> <plate>
HYCPK24640

> <well>
O19

> <supplier_cmpd_name>
Irbesartan

> <ctcr_id>
11115

> <supplier_cmpd_id>
HY-B0202

> <smiles>
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AGTR1,JUN,SLC10A1}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{irbesartan,138402-11-6,138402116,Avapro,Aprovel,Karvea,SR-47436,SR47436,BMS-186295,BMS186295,"BMS 186295","SR 47436","Irbesartan free base",UNII-J0E2756Z7N,UNIIJ0E2756Z7N,CHEMBL1513,CHEBI:5959,J0E275
6Z7N,"138402-11-6 (free base)","138402116 (free base)",MFCD00864464,NCGC00095122-01,NCGC0009512201,DSSTox_CID_3169,DSSToxCID3169,DSSTox-CID-3169,"DSSTox CID 3169",DSSTox_RID_7,DSSToxRID7,DSSTox-RID-7,
"DSSTox RID 7",T1615,Irbesartan}

> <pdid>

> <targets>
{"AT1 receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{3749}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.6493   -9.7169    0.0000 C   0  0
    4.4967   -8.4792    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  2  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
31924

> <plate>
HYCPK24633

> <well>
M14

> <supplier_cmpd_name>
Pimobendan

> <ctcr_id>
4576

> <supplier_cmpd_id>
HY-B0204

> <smiles>
COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C4=NNC(=O)CC4C

> <pd_targets>
{PDE3A,PDE3B,AGTR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Phosphodiesterase,"Family A G protein-coupled receptor","Phosphodiesterase 3","Peptide receptor (family A GPCR)","Phosphodiesterase 3A","Short peptide receptor (family A GP
CR)","Angiotensin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Angiotensin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{74150-27-9,74150279,pimobendane,Acardi,dl-Pimobendan,dlPimobendan,(-)-Pimobendan,()Pimobendan,Pimobendanum,"Pimobendan, (-)-","Pimobendan, ()","UD-CG 115","UDCG 115","Pimobendan (Vetmedin)",UNII-613J
XV89SU,UNII613JXV89SU,UNII-9HTU209Z0N,UNII9HTU209Z0N,118428-37-8,118428378,"BRN 4207330",CHEMBL24646,UD-CG-115BS,UDCG115BS,613JXV89SU,9HTU209Z0N,UD,T1708,S1550,Pimobendan}

> <pdid>
PD000457

> <targets>
{PDE,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4823}

$$$$
CCI_2022
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
CCI_2022

> <id>
31925

> <plate>
HYCPK24635

> <well>
D15

> <supplier_cmpd_name>
Methimazole

> <ctcr_id>
4449

> <supplier_cmpd_id>
HY-B0208

> <smiles>
CN1C=CNC1=S

> <pd_targets>
{ALDH1A1,DBH,KMT2A,MEN1,LPO,LMNA,FFP,RORC,TPO}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor",Oxidoreductase,Reader,Transferase,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","Nuclear hormone receptors","Thyroid hormone turnover","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle","Gene expression (Transcription)","Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System",Mitotic,"RNA Polymerase II Transcr
iption","Phase I - Functionalization of compounds","Metabolism of amine-derived hormones","ROS and RNS production in phagocytes","M Phase","Generic Transcription Pathway","Ethanol oxidation","Catechol
amine biosynthesis","Events associated with phagocytolytic activity of PMN cells","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Thyroxine biosynthesis","Mitotic Anaphase","RU
NX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TPO}

> <broad_moa>
{"antithyroid agent"}

> <synonyms>
{"2-Mercapto-1-methylimidazole, 98","2Mercapto1methylimidazole, 98",methimazole,60-56-0,60560,thiamazole,Tapazole,2-Mercapto-1-methylimidazole,2Mercapto1methylimidazole,Methimazol,1-Methylimidazole-2-
thiol,1Methylimidazole2thiol,Mercazole,Mercazolyl,Metazolo,Thymidazol,Thymidazole,Mercaptazole,Merkazolil,Metothyrin,Met,T0840,SAM002548951,1500396,Prestw-786,Methimazole,CPD000058376,METHIMAZOLE}

> <pdid>
PD000229

> <targets>
{Others}

> <classes>
{antihyperthyroid,Others}

> <pubchem_cids>
{1349907}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Cl  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 C   0  0
   -3.8979    3.7504    0.0000 S   0  0
   -5.1966    3.0000    0.0000 N   0  0
   -3.8988    5.2504    0.0000 O   0  0
   -5.1973    4.4998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <name>
CCI_2022

> <id>
31926

> <plate>
HYCPK24633

> <well>
M12

> <supplier_cmpd_name>
Metolazone

> <ctcr_id>
2857

> <supplier_cmpd_id>
HY-B0209

> <smiles>
CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)[S](N)(=O)=O

> <pd_targets>
{CYP3A4,ALDH1A1,PMP22,NFKB1,HSD17B10,CA7,KDM4E,HPGD,SLC12A3,LMNA,BLM}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator",Transporter,"Other nuclear protein","Cytochrome P450",Oxidoreductase,Lyase,Eraser,"Electrochemical transporter","Cytochr
ome P450 family 3","Lysine demethylase","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Jumonji domain-containing","SLC12 family of cation-coupled chloride transporters","Cytochrome 
P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Carbonic anhydrases","Chromatin modifying enzymes","Eicosanoid turnover","SLC superfamily of solute carriers","CYP3 family","1.14.11.- Histone demethylases","P
rostaglandin synthases","SLC12 family of cation-coupled chloride transporters"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Immune System",Disease,"Cell Cycle","DNA Repair","Metabolism of lipids","Biological oxidations","Nervous system development","Cytokine Signaling in Immune system",
"Metabolism of amino acids and derivatives","Reversible hydration of carbon dioxide","Disorders of transmembrane transporters",Mitotic,"DNA Double-Strand Break Repair","Biosynthesis of specialized pro
resolving mediators (SPMs)","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","Branched-chain amino acid catabolis
m","SLC transporter disorders","M Phase","Homology Directed Repair","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Interleukin-1 family signaling","Defective SLC12A3 causes Gitelman syndrome 
(GS)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of D-series reso
lvins","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Homologous D
NA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SLC12A3}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{metolazone,17560-51-9,17560519,Zaroxolyn,Diulo,Mykrox,Microx,Metalozone,Metenix,Oldren,Metolazona,Metolazonum,"Metolazonum (INN-Latin)","Metolazonum (INNLatin)","Metolazona (INN-Spanish)","Metolazona
 (INNSpanish)","SR 720-22","SR 72022",SR-720-22,SR72022,"Metolazone (Zaroxolyn)",2-Methyl-3-o-tolyl-6-sulfamyl-7,2Methyl3otolyl6sulfamyl7,T1585,2300325,Prestw-112,Metolazone,METOLAZONE}

> <pdid>
PD000048

> <targets>
{Thrombin}

> <classes>
{antihypertensive,diuretic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4170}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14 15  1  0
 15  2  2  0
M  END
> <name>
CCI_2022

> <id>
31927

> <plate>
HYCPK24641

> <well>
M17

> <supplier_cmpd_name>
Riluzole

> <ctcr_id>
2916

> <supplier_cmpd_id>
HY-B0211

> <smiles>
Nc1sc2cc(OC(F)(F)F)ccc2n1

> <pd_targets>
{KCNN3,RORC,CYP3A4,BLM,TP53,GMNN,TRPC5,LMNA,NFKB1,PTR1,KCNH2,KCNN4,CYP1A2,SCN2A,PKM,NPC1,GAA,PYK,SMN1,HTR1A,KCNN2,KCNN1,PMP22,RAB9A,ALOX15,HSD17B10,MAPK1,SLC6A2,SCN10A,SCN11A,SCN1A,SCN3A,SCN4A,SCN5A,S
CN7A,SCN8A,SCN9A,KCND3,KCND2,KCNK4,KCNK2,SLC7A11}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein",Transporter,"Epigenetic regulator","Membrane receptor","Voltage-gated ion channel"
,"Nuclear receptor","Cytochrome P450",Oxidoreductase,Hydrolase,Transferase,Reader,"Family A G protein-coupled receptor",Kinase,"Electrochemical transporter","Potassium channels","Nuclear hormone recep
tor subfamily 1","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 1","Voltage-gated sodium channel","Methyl-lysine/arginine binding protein","Small molecule re
ceptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Calcium-activated potassium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Voltage-
gated potassium channel","Cytochrome P450 family 1A","Tudor domain","Monoamine receptor","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Two-pore domain potassium channel","SL
C03 and SLC07 families of heteromeric amino acid transporters (HATs)","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","CMGC pro
tein kinase MAPK family","SLC07 Cationic amino acid transporter/glycoprotein-associated family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Voltage-gated ion channels","Nuclear hormone receptors","Cytochrome P450","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","3.2.1.- Glyc
osidases","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Potassium channels","1F. Retinoic acid-related orphans","CYP3 family","Transient Receptor Potential channels","CYP
1 family","Voltage-gated sodium channels","SLC65 NPC-type cholesterol transporters","5-Hydroxytryptamine receptors",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter
 transporter family","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","Two P domain potassium channels","SLC7 family","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"DNA Repair","Cell Cycle","Developmental Biology","Immune System","Muscle contraction","Transport of small molecules",Disease,"Metabolis
m of RNA","Signal Transduction","Potassium Channels","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","Cell Cycle Checkpoints",Mitotic,"Nervous system developm
ent","Cytokine Signaling in Immune system","Cardiac conduction","Biological oxidations","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Diseases of metabolism",
"Metabolism of non-coding RNA","Signaling by GPCR","Signaling by Rho GTPases","Metabolism of amino acids and derivatives","Innate Immune System","Disorders of transmembrane transporters","SLC-mediated
 transmembrane transport","Ca2+ activated K+ channels","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","G1/S DNA Damage Checkpoin
ts","Mitotic G1 phase and G1/S transition","Axon guidance","M Phase","Signaling by Interleukins","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Glucose metabolism","Plasm
a lipoprotein clearance","Diseases of carbohydrate metabolism","snRNP Assembly","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Rho GTPase cycle","Branched-chai
n amino acid catabolism","Toll-like Receptor Cascades","SLC transporter disorders","Phase 1 - inactivation of fast Na+ channels","Tandem pore domain potassium channels","Transport of inorganic cations
/anions and amino acids/oligopeptides","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Depen
dent G1/S DNA damage checkpoint","G1/S Transition","Netrin-1 signaling","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","L1CAM interact
ions",Glycolysis,"LDL clearance","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","RHOBTB GTPase Cycle","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Defe
ctive SLC6A2 causes orthostatic intolerance (OI)","TWIK related potassium channel (TREK)","Amino acid transport across the plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosyn
thesis of maresins","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Role of second messengers in netrin-1 signaling","M
itotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Interaction between L1 and Ankyrins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","RHOBTB3 ATPase cycle","Biosynthe
sis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Nuclear Envelope (NE) Reassemb
ly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP
 kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/
 Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{KCNK10,KCNK2,KCNK4,KCNN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SLC7A11}

> <broad_moa>
{"glutamate inhibitor"}

> <synonyms>
{riluzole,1744-22-5,1744225,Rilutek,2-Amino-6-(trifluoromethoxy)benzothiazole,2Amino6(trifluoromethoxy)benzothiazole,6-(trifluoromethoxy)benzo(d)thiazol-2-amine,6(trifluoromethoxy)benzo(d)thiazol2amin
e,"6-(trifluoromethoxy)-1,3-benzothiazol-2-amine","6(trifluoromethoxy)1,3benzothiazol2amine",RP-54274,RP54274,2-amino-6-trifluoromethoxybenzothiazole,2amino6trifluoromethoxybenzothiazole,2-Benzothiazo
lamine,2Benzothiazolamine,6-(trifluorome,6(trifluorome,T0349,1505348,Riluzole,RILUZOLE}

> <pdid>
PD000919

> <targets>
{GABA Receptor,Sodium Channel}

> <classes>
{anticonvulsant,glutamate release inhibitor,anti-ALS,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5070}

$$$$
CCI_2022
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    7.5536    0.4136    0.0000 H   0  3
    5.0536    0.4136    0.0000 Cl  0  5
    2.5532   -4.4223    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17  4  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
31928

> <plate>
HYCPK24641

> <well>
O7

> <supplier_cmpd_name>
Riluzole hydrochloride

> <ctcr_id>
4813

> <supplier_cmpd_id>
HY-B0211A

> <smiles>
[H+].[Cl-].Nc1sc2cc(OC(F)(F)F)ccc2n1

> <pd_targets>
{KCNN3,RORC,CYP3A4,BLM,TP53,GMNN,TRPC5,LMNA,NFKB1,PTR1,KCNH2,KCNN4,CYP1A2,SCN2A,PKM,NPC1,GAA,PYK,SMN1,HTR1A,KCNN2,KCNN1,PMP22,RAB9A,ALOX15,HSD17B10,MAPK1,SLC6A2,SCN10A,SCN11A,SCN1A,SCN3A,SCN4A,SCN5A,S
CN7A,SCN8A,SCN9A,KCND3,KCND2,KCNK4,KCNK2,SLC7A11}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein",Transporter,"Epigenetic regulator","Membrane receptor","Voltage-gated ion channel"
,"Nuclear receptor","Cytochrome P450",Oxidoreductase,Hydrolase,Transferase,Reader,"Family A G protein-coupled receptor",Kinase,"Electrochemical transporter","Potassium channels","Nuclear hormone recep
tor subfamily 1","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 1","Voltage-gated sodium channel","Methyl-lysine/arginine binding protein","Small molecule re
ceptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Calcium-activated potassium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Voltage-
gated potassium channel","Cytochrome P450 family 1A","Tudor domain","Monoamine receptor","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Two-pore domain potassium channel","SL
C03 and SLC07 families of heteromeric amino acid transporters (HATs)","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","CMGC pro
tein kinase MAPK family","SLC07 Cationic amino acid transporter/glycoprotein-associated family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Voltage-gated ion channels","Nuclear hormone receptors","Cytochrome P450","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","3.2.1.- Glyc
osidases","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Potassium channels","1F. Retinoic acid-related orphans","CYP3 family","Transient Receptor Potential channels","CYP
1 family","Voltage-gated sodium channels","SLC65 NPC-type cholesterol transporters","5-Hydroxytryptamine receptors",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter
 transporter family","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","Two P domain potassium channels","SLC7 family","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"DNA Repair","Cell Cycle","Developmental Biology","Immune System","Muscle contraction","Transport of small molecules",Disease,"Metabolis
m of RNA","Signal Transduction","Potassium Channels","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","Cell Cycle Checkpoints",Mitotic,"Nervous system developm
ent","Cytokine Signaling in Immune system","Cardiac conduction","Biological oxidations","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Diseases of metabolism",
"Metabolism of non-coding RNA","Signaling by GPCR","Signaling by Rho GTPases","Metabolism of amino acids and derivatives","Innate Immune System","Disorders of transmembrane transporters","SLC-mediated
 transmembrane transport","Ca2+ activated K+ channels","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","G1/S DNA Damage Checkpoin
ts","Mitotic G1 phase and G1/S transition","Axon guidance","M Phase","Signaling by Interleukins","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Glucose metabolism","Plasm
a lipoprotein clearance","Diseases of carbohydrate metabolism","snRNP Assembly","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Rho GTPase cycle","Branched-chai
n amino acid catabolism","Toll-like Receptor Cascades","SLC transporter disorders","Phase 1 - inactivation of fast Na+ channels","Tandem pore domain potassium channels","Transport of inorganic cations
/anions and amino acids/oligopeptides","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Depen
dent G1/S DNA damage checkpoint","G1/S Transition","Netrin-1 signaling","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","L1CAM interact
ions",Glycolysis,"LDL clearance","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","RHOBTB GTPase Cycle","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Defe
ctive SLC6A2 causes orthostatic intolerance (OI)","TWIK related potassium channel (TREK)","Amino acid transport across the plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosyn
thesis of maresins","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Role of second messengers in netrin-1 signaling","M
itotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Interaction between L1 and Ankyrins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","RHOBTB3 ATPase cycle","Biosynthe
sis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Nuclear Envelope (NE) Reassemb
ly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP
 kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/
 Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{KCNK10,KCNK2,KCNK4,KCNN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SLC7A11}

> <broad_moa>
{"glutamate inhibitor"}

> <synonyms>
{"Riluzole hydrochloride",850608-87-6,850608876,"850608 87 6","2-Amino-6-trifluoromethoxybenzothiazole hydrochloride","2Amino6trifluoromethoxybenzothiazole hydrochloride","2 Amino 6 trifluoromethoxybe
nzothiazole hydrochloride",6-(trifluoromet,6(trifluoromet,SAM001246997,Prestw-167,CPD000449311}

> <pdid>
PD000919

> <targets>
{GABA Receptor,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{6419992}

$$$$
CCI_2022
  SciTegic11012413012D

 35 35  0  0  1  0            999 V2000
    7.8272  -16.0505    0.0000 C   0  0
    7.8241  -14.5505    0.0000 C   0  0
    6.5232  -13.8020    0.0000 C   0  0
    6.5201  -12.3012    0.0000 C   0  0
    5.2192  -11.5527    0.0000 C   0  0
    5.2160  -10.0519    0.0000 C   0  0
    3.9152   -9.3034    0.0000 C   0  0
    3.9120   -7.8025    0.0000 C   0  0
    2.6112   -7.0540    0.0000 C   0  0
    2.6080   -5.5532    0.0000 C   0  0
    1.3072   -4.8047    0.0000 C   0  0
    1.3040   -3.3039    0.0000 C   0  0  1  0  0  0
    0.0032   -2.5554    0.0000 C   0  0
    0.0000   -1.0607    0.0000 C   0  0  1  0  0  0
    1.0607    0.0000    0.0000 O   0  0
    0.0000    1.0607    0.0000 C   0  0
    0.0000    2.5607    0.0000 O   0  0
   -1.0607    0.0000    0.0000 C   0  0  1  0  0  0
   -2.5554    0.0031    0.0000 C   0  0
   -3.3039    1.3040    0.0000 C   0  0
   -4.8047    1.3071    0.0000 C   0  0
   -5.5532    2.6080    0.0000 C   0  0
   -7.0541    2.6111    0.0000 C   0  0
   -7.8022    3.9113    0.0000 C   0  0
    2.6009   -2.5485    0.0000 O   0  0
    2.5961   -1.0477    0.0000 C   0  0
    1.7283   -0.5507    0.0000 O   0  0
    3.8929   -0.2923    0.0000 C   0  0  1  0  0  0
    5.1969   -1.0354    0.0000 C   0  0
    6.4929   -0.2786    0.0000 C   0  0
    7.7961   -1.0213    0.0000 C   0  0
    6.4850    1.2214    0.0000 C   0  0
    3.8881    1.2085    0.0000 N   0  0
    5.1850    1.9639    0.0000 C   0  0
    5.1801    3.4639    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 14  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
M  END
> <name>
CCI_2022

> <id>
31929

> <plate>
HYCPK24645

> <well>
J13

> <supplier_cmpd_name>
Orlistat

> <ctcr_id>
4571

> <supplier_cmpd_id>
HY-B0218

> <smiles>
CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O

> <pd_targets>
{PNLIP,FASN,DAGLB,ABHD12,KMT2A,MEN1,NR1I2,DAGLA,MAPT,FAAH,ABHD16A,CNR1,ABHD6,LIPC,PLA2G7,LIPG,LPL,LIPF,HSD17B10,USP2,CYP3A4,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor",Hydrolase,Transferase,Reader,"Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase
,Protease,"Cytochrome P450",Eraser,Bromodomain,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Lysine demethylase","Nuc
lear hormone receptor subfamily 1 group I","Lipid-like ligand receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor su
bfamily 1 group I member 2","Cannabinoid receptor","Cysteine protease C19 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,Hydrolases,"2.3.1.-  Acyltransferases","Endocannabinoid turnover","Nuclear hormone receptors","G protein-coupled receptors","Glycerophospholipid turnover","Peptidases and proteinase
s","Cytochrome P450","Chromatin modifying enzymes","2-Acylglycerol ester turnover","1I. Vitamin D receptor-like receptors","<i>N</i>-Acylethanolamine turnover","Cannabinoid receptors","Phospholipase A
<sub>2</sub>","SC: Serine (S) Peptidases","CA: Cysteine (C) Peptidases","CYP3 family","1.14.11.- Histone demethylases","S33: Prolyl aminopeptidase","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,Hemostasis,"Metabolism of proteins","Neuronal System","Signal Transduction","Transport of small molecules","Digestion and absorption","Gene expression (Transcription)","Metabolism of vitam
ins and cofactors","Metabolism of lipids","Platelet activation","signaling and aggregation","Post-translational protein modification","Transmission across Chemical Synapses","Signaling by GPCR","Plasm
a lipoprotein assembly",remodeling,"and clearance","Peptide hormone metabolism",Digestion,"Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Metabolism of fat-soluble vitam
ins","Metabolism of steroids","Effects of PIP2 hydrolysis",SUMOylation,"Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","GPCR downstream signalling","Plasma li
poprotein clearance",Synthesis,secretion,"and deacylation of Ghrelin","Plasma lipoprotein remodeling","Digestion of dietary lipid","Branched-chain amino acid catabolism","Generic Transcription Pathway
","Biosynthesis of specialized proresolving mediators (SPMs)","Retinoid metabolism and transport","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Arachidonate production from DAG","SUMO E3 
ligases SUMOylate target proteins","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metabolism","G alpha (i) signalling events","Chylomicron clearance","HDL remodeling","Transc
riptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Activation of gene expression by SREBF (SREBP)","SUMOylation of intracellular receptors","Post NMDA receptor activation events","Regul
ation of TP53 Activity","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like SPMs","Regulation of TP53 Deg
radation"}

> <broad_targets>
{CNR1,DAGLA,DAGLB,FASN,LIPF,PNLIP}

> <broad_moa>
{"lipase inhibitor"}

> <synonyms>
{"(S,S,R,R)-Orlistat","(S,S,R,R)Orlistat",Spectrum_001709,Spectrum001709,Spectrum-001709,"Spectrum 001709",Spectrum2_001678,Spectrum2001678,Spectrum2-001678,"Spectrum2 001678",Spectrum3_001670,Spectru
m3001670,Spectrum3-001670,"Spectrum3 001670",Spectrum4_000637,Spectrum4000637,Spectrum4-000637,"Spectrum4 000637",Spectrum5_001472,Spectrum5001472,Spectrum5-001472,"Spectrum5 001472",BSPBio_003459,BSP
Bio003459,BSPBio-003459,"BSPBio 003459",KBioGR_001254,KBioGR001254,KBioGR-001254,"KBioGR 001254",KBioSS_002189,KBioSS002189,KBioSS-002189,"KBioSS 002189",SPECTRUM1504300,SPBio_001895,SPBio001895,SPBio
-001895,"SPBio 001895",KBio2_002189,KBio2002189,KBio2-002189,"KBio2 002189",KBio2_004757,KBio2004757,KBio2-004757,"KBio2 004757",KBio2_007325,KBio2007325,KBio2-007325,"KBio2 007325",KBio3_002679,KBio3
002679,KBio3-002679,"KBio3 002679",HMS1922J19,HMS2093,1504300,ORLISTAT}

> <pdid>
PD001193

> <targets>
{}

> <classes>
{antiobesity,"reversible lipase inhibitor"}

> <pubchem_cids>
{6710691}

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  6  1  0
M  END
> <name>
CCI_2022

> <id>
31930

> <plate>
HYCPK24633

> <well>
M10

> <supplier_cmpd_name>
Allopurinol

> <ctcr_id>
11049

> <supplier_cmpd_id>
HY-B0219

> <smiles>
O=c1ncnc2[nH][nH]cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{allopurinol,315-30-0,315300,"1H-Pyrazolo(3,4-d)pyrimidin-4-ol","1HPyrazolo(3,4d)pyrimidin4ol",Zyloprim,Lopurin,Zyloric,Atisuril,Bleminol,Caplenal,Uripurinol,Embarin,Foligan,Milurit,Progout,Urosin,Ano
prolin,Cellidrin,Epidropal,Suspendol,Ailural,Allopur,Allural,Alositol,Bloxanth,Cos,T0692,Allopurinol}

> <pdid>

> <targets>
{XO}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{135401907}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -1.2817   -2.2191    0.0000 O   0  0
   -3.9144   -2.2193    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16  9  1  0
 16 17  2  0
 17  5  1  0
M  END
> <name>
CCI_2022

> <id>
31931

> <plate>
HYCPK24635

> <well>
J19

> <supplier_cmpd_name>
Chlorothiazide

> <ctcr_id>
11053

> <supplier_cmpd_id>
HY-B0224

> <smiles>
NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{chlorothiazide,58-94-6,58946,Diuril,Chlorothiazid,Chlorthiazide,Chlotride,Thiazide,Chlortiazid,Chlorosal,Chlorurit,Saluretil,Warduzide,Alurene,Clotride,Diuresal,Diurilix,Diurite,Diutrid,Salisan,Salun
il,Saluric,Yadalan,Flumen,Minzil,Urinex,Neo-Dem,NeoDem,T0677,Chlorothiazide}

> <pdid>

> <targets>
{"Carbonic anhydrase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{2720}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
31932

> <plate>
HYCPK24638

> <well>
C11

> <supplier_cmpd_name>
Ketoprofen

> <ctcr_id>
5066

> <supplier_cmpd_id>
HY-B0227

> <smiles>
CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2

> <pd_targets>
{AMPC,PMP22,KDM4E,HPGD,PTGS2,SMN1,CYP3A4,PTGS1,LMNA,ALDH1A1,HSD17B10,MAPK1,MAPT,SLC22A7,SLC22A6,SLC5A8,CXCR1,CXCL8,CXCR2,THPO,HIF1A,RECQL,RORC,ALD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein",Transporter,"Membrane receptor","Secreted protein","Transcription factor",Hydrolase,Eraser,Oxido
reductase,Reader,"Cytochrome P450",Kinase,"Electrochemical transporter","Family A G protein-coupled receptor","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","
Protein Kinase","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","CMGC protein kinase group","SLC22 family
 of organic cation and anion transporters","Chemokine receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CXC chemokine receptor","CMGC protein kinase ERK1","Nuclear receptor","Nuclear 
hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","G protein-coupled receptors","1.14.11
.- Histone demethylases","Prostaglandin synthases",Cyclooxygenase,"CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC22 family of organic cation and anion transporters","SLC5 family of 
sodium-dependent glucose transporters","Chemokine receptors","Mitogen-activated protein kinases (MAP kinases)","Organic anion transporters (OATs)","Sodium iodide symporter","sodium-dependent multivita
min transporter and sodium-coupled monocarboxylate transporters","ERK subfamily","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Metabolism of RNA","Cell Cycle","Immune System","Neuronal System","Transport of small molecules","Signal Transduction",Hemostasis,"Cellular responses to external s
timuli","Nervous system development","Metabolism of lipids","Metabolism of non-coding RNA",Mitotic,"Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System","Transmiss
ion across Chemical Synapses","SLC-mediated transmembrane transport","Metabolism of vitamins and cofactors","Signaling by GPCR","Platelet activation","signaling and aggregation","Cellular responses to
 stress","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Fatty acid metabolism","M Phase","Phase I - Func
tionalization of compounds","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic 
acids","metal ions and amine compounds","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Biosynthesis 
of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Mitotic Metaphase and Anaphase","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA rec
eptors and postsynaptic events","Organic cation/anion/zwitterion transport","Nicotinate metabolism","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible 
Factor Alpha","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","MyD88 cascade i
nitiated on plasma membrane","Post NMDA receptor activation events","Organic anion transport","Nicotinamide salvaging","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Nuclear E
nvelope (NE) Reassembly","MAP kinase activation","Activation of AMPK downstream of NMDARs","Chemokine receptors bind chemokines","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclea
r events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulat
ion by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{PTGS1,PTGS2,SLC5A8}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ketoprofen,22071-15-4,22071154,"2-(3-Benzoylphenyl)propanoic acid","2(3Benzoylphenyl)propanoic acid","2-(3-Benzoylphenyl)propionic acid","2(3Benzoylphenyl)propionic acid",Orudis,"m-Benzoylhydratropic
 acid","mBenzoylhydratropic acid",Ketoprofene,Profenid,Oruvail,Actron,"3-Benzoylhydratropic acid","3Benzoylhydratropic acid",Alrheumun,Capisten,Epatec,Aneol,"Orudis (TN)",Ket,T0839,T0839L,SAM002264620
,1501215,Prestw-219,Ketoprofen,(S)-(+)-Ketoprofen,CPD000040181,KETOPROFEN}

> <pdid>
PD001443

> <targets>
{Apoptosis,COX}

> <classes>
{antiinflammatory,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{3825}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  1  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  1
M  END
> <name>
CCI_2022

> <id>
31933

> <plate>
HYCPK24641

> <well>
D11

> <supplier_cmpd_name>
Adenosine

> <ctcr_id>
5206

> <supplier_cmpd_id>
HY-B0228

> <smiles>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <pd_targets>
{AHCY,NS5B,ADCY5,DPP4,TK,KMT2A,MEN1,RXFP1,HIF1A,AMPC,HTT,MAPK1,RORC,CYP3A4,LMNA,ADORA2A,ADORA2B,SLC28A1,ADORA1,ADORA3,GAPDH,AK,SLC28A2,SLC29A1,PI4K2A,PI4K2B,STAT6,DOT1L,PI4KA,PI4KB,SLC28A3,PRKACA,PRKA
CB,PRKAR2A,PRKAR2B,MAP3K7,TRPM4,MAPT,ADK,ADOK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Unclassified protein","Other nuclear protein",Hydrolase,Transferase,Lyase,Protease,Reader,"Family A G protein-coupled recepto
r",Kinase,"Nuclear receptor","Cytochrome P450","Serine protease",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Seri
ne protease SC clan","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine protease S9B subfami
ly","Relaxin receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase ERK1",Transporter,"Ion channel","Electrochem
ical transporter",Oxidoreductase,Writer,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Protein methyltransferase","Transient receptor poten
tial channel","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","AGC protein kinase group","TKL protein kinase group","Adenosine receptor","SLC28 Na+-cou
pled nucleoside transport family","SLC29 Facilitative nucleoside transporter family","AGC protein kinase PKA family","TKL protein kinase MLK family","TKL protein kinase TAK1 subfamily","Other cytosoli
c protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Adenosine turnover","Cyclic nucleotide turnover/signalling","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrom
e P450","Adenylyl cyclases (ACs)","SC: Serine (S) Peptidases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","S9: 
Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"Other protein targets","Ion channels","SLC superfamily of solute carriers","Glycerophospholipid t
urnover","Transcription factors","Chromatin modifying enzymes","Catalytic receptors","Voltage-gated ion channels","SLC28 and SLC29 families of nucleoside transporters","Adenosine receptors","Phosphati
dylinositol kinases","STAT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Transient Receptor Potential channels","SLC28 family","SLC29 family","TKL: Tyrosine k
inase-like","Mixed Lineage Kinase (MLK) family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Metabolism of proteins","Cellular responses to external stimuli","Gene expression (Transcription)","Immune System",Metabolism,"Cell Cycle","Diseases of metabolism","Infecti
ous disease","Transmission across Chemical Synapses","Peptide hormone metabolism","Cellular responses to stress","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",Mitotic
,"Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Incretin synthesis",secretion,"and inactivation","Leishm
ania infection","Cellular response to hypoxia","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Defective AHCY cause
s Hypermethioninemia with S-adenosylhomocysteine hydrolase deficiency (HMAHCHD)","Potential therapeutics for SARS","GABA receptor activation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GL
P-1)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infectio
n","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Activa
tion of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inh
ibitory pathway","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Sign
al Transduction","Chromatin organization","SLC-mediated transmembrane transport","Signaling by GPCR","Metabolism of carbohydrates","Chromatin modifying enzymes","Ion channel transport","Transport of v
itamins",nucleosides,"and related molecules","GPCR ligand binding","Glucose metabolism","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","PKMTs methylate histone lysines","Stim
uli-sensing channels","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"PI Metabolism","STING mediated 
induction of host immune responses","Toll Like Receptor 4 (TLR4) Cascade","TRP channels","Nucleotide-like (purinergic) receptors","Synthesis of PIPs at the early endosome membrane","STAT6-mediated ind
uction of chemokines","MyD88-independent TLR4 cascade","Adenosine P1 receptors","TRIF(TICAM1)-mediated TLR4 signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of NMD
A receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{antiviral}

> <synonyms>
{adenosine,58-61-7,58617,Adenocard,Adenoscan,"Adenine riboside",beta-D-Adenosine,betaDAdenosine,Nucleocardyl,Adenosin,Boniton,Sandesin,Myocol,"Adenine nucleoside",Adenocor,beta-Adenosine,betaAdenosine
,9-beta-D-Ribofuranosyladenine,9betaDRibofuranosyladenine,9-beta-D-Ribofuranosidoadenine,9betaDRibofuranosidoadenine,9-beta-D-Ribofurano,9betaDRibofurano,1500107,ADENOSINE}

> <pdid>
PD002089

> <targets>
{}

> <classes>
{"cardiac depressant",antiarrhythmic}

> <pubchem_cids>
{60961}

$$$$
CCI_2022
  SciTegic11012413012D

 27 26  0  0  1  0            999 V2000
   13.8406   -5.3540    0.0000 O   0  0
   11.3406   -5.3540    0.0000 O   0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1933   -1.5062    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0  1  0  0  0
    5.5002  -10.7372    0.0000 C   0  0
    5.7982  -12.2073    0.0000 O   0  0
    4.0780  -10.2606    0.0000 O   0  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 15 17  2  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  1
 25 26  1  0
 25 27  2  0
M  END
> <name>
CCI_2022

> <id>
31934

> <plate>
HYCPK24641

> <well>
D13

> <supplier_cmpd_name>
Enalaprilat (dihydrate)

> <ctcr_id>
7143

> <supplier_cmpd_id>
HY-B0231

> <smiles>
O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O

> <pd_targets>
{ACE,ACE2}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Peptide hormone metabolism","Infectious disease","Metabolism of Angiotensinogen to Angiotensins","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{"ENALAPRILAT DIHYDRATE",84680-54-6,84680546,"Enalprilate hydrate","Enalaprilat (dihydrate)",UNII-GV0O7ES0R3,UNIIGV0O7ES0R3,GV0O7ES0R3,MK-422,MK422,"1-(N-((S)-1-Carboxy-3-phenylpropyl)-L-alanyl)-L-pro
line dihydrate","1(N((S)1Carboxy3phenylpropyl)Lalanyl)Lproline dihydrate",C18H24N2O5.2H2O,"enalprilat hydrate",Enalapri,S1657,"Enalaprilat Dihydrate"}

> <pdid>
PD003008

> <targets>
{RAAS,Angiotensin-converting Enzyme (ACE),Autophagy}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6917719}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8919   -5.2525    0.0000 C   0  0
    1.2971   -3.7515    0.0000 C   0  0
    0.4310   -3.2517    0.0000 O   0  0
    1.2969   -5.2523    0.0000 O   0  0
   -0.0025   -6.0034    0.0000 C   0  0
   -0.0026   -7.5034    0.0000 C   0  0
   -1.3016   -5.2537    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8984    0.7484    0.0000 C   0  0
    5.1974    1.4985    0.0000 O   0  0
    2.5988    1.4990    0.0000 O   0  0
    2.5982    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 19  1  0
 23 15  1  0
  3 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
31935

> <plate>
HYCPK24641

> <well>
E7

> <supplier_cmpd_name>
Isradipine

> <ctcr_id>
5944

> <supplier_cmpd_id>
HY-B0233

> <smiles>
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC

> <pd_targets>
{CACNA1F,CYP2C19,CYP3A4,CYP2C9,CACNA1C,ALOX15,CYP1A2,KMT2A,MEN1,CACNA1D,LEF,CYP2D6,CYP2C8,ABCB11,CACNA1S,CACNA2D1,CACNB2,CACNA1H,CACNA2D2}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator",Transporter,"Auxiliary transport protein","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,Protease,"Primary active transporter","Calciu
m channel auxiliary subunit alpha2delta family","Calcium channel auxiliary subunit beta family","Voltage-gated calcium channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 f
amily 1",Bromodomain,"Metallo protease","ATP-binding cassette","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 2
D","ABCB subfamily","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 2C8"}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Voltage-gated ion channels","Cytochrome P450","Eicosanoid turnover","ATP-binding cassette transporter family","Voltage-gated calcium channels","CYP2 family: drug 
metabolising subset","CYP3 family",Lipoxygenases,"CYP1 family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Biological oxidations","Metabolism of lipids","Nervous system development","Infectious disease","Integration of energy metabolism","Phase I - Functionaliza
tion of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Uptake and actions of bacterial toxins","Metabolism of steroids","Regulation of insulin secretion","Cyto
chrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","NCAM signaling for neurite out-growth","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Bile ac
id and bile salt metabolism",Adrenaline,"noradrenaline inhibits insulin secretion",Xenobiotics,"Biosynthesis of maresins","NCAM1 interactions","Biosynthesis of DPAn-3 SPMs","Synthesis of bile acids an
d bile salts","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synth
esis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CACNA1D,CACNA1F,CACNA2D1}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{KBio2_005834,KBio2005834,KBio2-005834,"KBio2 005834",isradipine,75695-93-1,75695931,DynaCirc,Isradipin,Lomir,Isrodipine,Prescal,Esradin,"Dynacirc CR",Clivoten,Dynacrine,"Isradipinum (Latin)","PN 200-
110","PN 200110","Isradipino (Spanish)",Rebriden,(+-)-Isradipine,(+)Isradipine,DynaCire,PN-200-110,PN200110,"DynaCire CR",(+/-)-I,(+/)I,SAM001246584,CPD000466320}

> <pdid>
PD010132

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3784}

$$$$
CCI_2022
  SciTegic11012413012D

 25 24  0  0  1  0            999 V2000
    8.8995   -1.1258    0.0000 Cl  0  5
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8976   -0.7500    0.0000 C   0  0
    3.8982   -2.2498    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0  2  0  0  0
  -10.3988    1.4774    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0  2  0  0  0
   -7.7851   -3.0136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3995   -1.1258    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 15  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
M  CHG  2   1  -1  25   1
M  END
> <name>
CCI_2022

> <id>
31936

> <plate>
HYCPK24636

> <well>
F3

> <supplier_cmpd_name>
Amorolfine (hydrochloride)

> <ctcr_id>
7573

> <supplier_cmpd_id>
HY-B0238

> <smiles>
[Cl-].CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1.[H+]

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{"amorolfine hydrochloride","Amorolfine HCl",78613-38-4,78613384,Loceryl,"Amorolfine (hydrochloride)",amorolfin,UNII-741YH7379H,UNII741YH7379H,"amorolfine  hydrochloride","Amorolfine hydrochloride (JA
N)",741YH7379H,Locetar,Odenil,"78613-38-4 (HCl)","78613384 (HCl)",106614-68-0,106614680,"Amorolfine h",T0187,S1676,"Amorolfine hydrochloride"}

> <pdid>
PD013326

> <targets>
{Others,Antibiotic,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{50986744,54259}

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.5969   -1.5008    0.0000 C   0  0
    1.2968   -2.2490    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 S   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 S   0  0
    9.0999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 C   0  0
    9.1030    2.2508    0.0000 C   0  0
   10.4031    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
31937

> <plate>
HYCPK24638

> <well>
C13

> <supplier_cmpd_name>
Disulfiram

> <ctcr_id>
91

> <supplier_cmpd_id>
HY-B0240

> <smiles>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <pd_targets>
{MGLL,ALDH1A1,NFKB1,PYK,FTL,EHMT2,CYP2C19,RORC,FFP,AGTR1,THPO,PTBP1,CYP2C9,GMNN,ALOX15,GSDMD,CCR4,ALDH2,KMT2A,MAPT,ALD,LEF,CHRM1,TP53,ABHD5,PLIN1,LMNA,APLNR,PMP22,HPGD,NPSR1,CYP3A4,REP,EHMT1,PKM,KDM5A
,CASP1,HSD17B10,HSP90AA1,HTR1B,HTT,ALOX12,MAPK3,AMPC,G6PD-6PGL,PLIN5,CYP1A2,LOX,GLMU,LOXL3,ADRA2A,DRD2,DRD4,ADORA3,CCR2,CCR5,DRD3,OPRK1,LOXL2,TRPA1,CXCR2,HTR2B,HTR6,MTOR,ADRA2B,SLC6A2,MAOA,OPRM1,LOXL4
,SLC6A3,DBH,FAAH}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor","Membrane receptor","Other nuclear protein","Ion channel",Transporter,Hydrolase,Oxidoreductase,Tr
ansferase,Protease,Writer,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Reader,Eraser,Kinase,"Voltage-gated ion channel","Electrochemical transporter","Cysteine protease",
"Protein methyltransferase","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)",Bromodomain,"Metallo protease","Small molecule receptor (family A GPCR)
","Cytochrome P450 family 3","Lysine demethylase","Protein Kinase","Cytochrome P450 family 1","Transient receptor potential channel","SLC superfamily of solute carriers","Cysteine protease CA clan","C
ytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Chemokine receptor","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450
 family 3A","Jumonji domain-containing","Cysteine protease CD clan","CMGC protein kinase group","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Atypical protein kinase group","
SLC06 neurotransmitter transporter family","Cysteine protease C1A family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Angiotensin receptor","Cytochrome P450 2C9","C
C chemokine receptor","Metallo protease M34 family","Acetylcholine receptor","Neuropeptide receptor","Cytochrome P450 3A4","Cysteine protease C14 family","Serotonin receptor","CMGC protein kinase MAPK
 family","Cytochrome P450 1A1","Adrenergic receptor","Dopamine receptor","Adenosine receptor","Opioid receptor","CXC chemokine receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1
","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels",Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","G protein-coupled recep
tors","Eicosanoid turnover","1.-.-.- Oxidoreductases","Anti-infective targets","2.7.1.40 Pyruvate kinases","Heat shock proteins","Kinases (EC 2.7.x.x)","1.4.3.13 Lysyl oxidases","Voltage-gated ion cha
nnels","SLC superfamily of solute carriers","Catecholamine turnover","Endocannabinoid turnover","SC: Serine (S) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising
 subset","1F. Retinoic acid-related orphans","Angiotensin receptors",Lipoxygenases,"Chemokine receptors","Acetylcholine receptors (muscarinic)","Apelin receptor","Prostaglandin synthases","Neuropeptid
e S receptor","CYP3 family","Viral protein targets","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1
 family",Adrenoceptors,"Dopamine receptors","Adenosine receptors","Opioid receptors","Transient Receptor Potential channels",Atypical,"SLC6 neurotransmitter transporter family","<i>N</i>-Acylethanolam
ine turnover","S33: Prolyl aminopeptidase","Coronavirus (CoV) proteins","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family"
,"Monoamine transporter subfamily","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Hemostasis,"Cell Cycle","Neuronal System",Disease,"Developmental Biology","Chromatin or
ganization","Extracellular matrix organization","Transport of small molecules","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Membrane Trafficking","RNA Polymera
se II Transcription","Signaling by GPCR","Platelet activation","signaling and aggregation","Signaling by Receptor Tyrosine Kinases",Mitotic,"Innate Immune System","Transmission across Chemical Synapse
s","Infectious disease","Cell Cycle Checkpoints","Nervous system development","Metabolism of carbohydrates","Chromatin modifying enzymes","Metabolism of amino acids and derivatives","Collagen formatio
n","Ion channel transport","Disorders of transmembrane transporters","Phospholipid metabolism","Phase I - Functionalization of compounds","Signaling by Interleukins","trans-Golgi Network Vesicle Buddi
ng","Generic Transcription Pathway","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Signaling by FGFR","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving m
ediators (SPMs)","Neutrophil degranulation","Neurotransmitter clearance","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","G1/S DNA Damage Che
ckpoints","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","SARS-CoV Infections","Glucose metabolism","HDMs demethylate histones","Branched-chain amino
 acid catabolism","Mitotic G2-G2/M phases","Triglyceride metabolism","Toll-like Receptor Cascades","Assembly of collagen fibrils and other multimeric structures","HIV Infection","Stimuli-sensing chann
els","SLC transporter disorders","GPCR downstream signalling","Metabolism of amine-derived hormones","Fatty acid metabolism","Glycerophospholipid biosynthesis","Ethanol oxidation","Interleukin-1 famil
y signaling","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like 
receptors)","Signaling by FGFR2","G1/S Transition","Biosynthesis of DPA-derived SPMs","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","Activation of NMDA receptors 
and postsynaptic events","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite gro
wth and survival","SARS-CoV-2 Infection",Glycolysis,"G2/M Transition","Triglyceride catabolism","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","Crosslinking of collagen fi
brils","HIV Life Cycle","TRP channels","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","G alpha (i) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia i
nfantile (PKDYS)","Catecholamine biosynthesis","Arachidonic acid metabolism","Acyl chain remodeling of DAG and TAG","Interleukin-1 signaling","Regulation of TP53 Activity",Xenobiotics,"RUNX3 Regulates
 Immune Response and Cell Migration","Peptide ligand-binding receptors","FGFR2 alternative splicing","Activation of the pre-replicative complex","Biosynthesis of DPAn-3 SPMs","Metabolism of serotonin"
,"RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response",
"Mitotic Anaphase","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","SARS-CoV-2 Genome Replication and Transcription
","TP53 Regulates Transcription of Cell Death Genes","Centrosome maturation","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Nucleotide-like (purinergic) re
ceptors","Early Phase of HIV Life Cycle","MECP2 regulates neuronal receptors and channels","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Opioid Signalling","MAP3K8 (TPL2)
-dependent MAPK1/3 activation","Regulation of TP53 Activity through Methylation","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Chemokine receptors bind chemokines","Act
ivation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Stabilization of p53","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynth
esis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","TP53 Regulates Transcription of Caspase Activators and Caspases","Loss of proteins required for interphase microtubule organization f
rom the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Dopamine r
eceptors","Adenosine P1 receptors","Binding and entry of HIV virion","Regulation of TP53 Expression and Degradation","G-protein activation","Autodegradation of the E3 ubiquitin ligase COP1","Initiatio
n of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inac
tivated"}

> <broad_targets>
{ALDH2,DBH}

> <broad_moa>
{"aldehyde dehydrogenase inhibitor","DNA methyltransferase inhibitor","TRPV agonist"}

> <synonyms>
{disulfiram,"Tetraethylthiuram disulfide",97-77-8,97778,Antabuse,Antabus,"Bis(diethylthiocarbamoyl) disulfide",Alcophobin,Anticol,Esperal,Teturam,TETD,Dicupral,Exhorran,Hoca,Ethyldithiurame,Abstensil,
Antaethyl,Antietanol,Antivitium,Contralin,Tetradi,T0054,SAM001247028,1500262,Prestw-97,Disulfiram,CPD000059171,DISULFIRAM}

> <pdid>
PD002360

> <targets>
{Aldehyde Dehydrogenase (ALDH),Interleukin Related,Pyroptosis}

> <classes>
{alcohol antagonist,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3117}

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 S   0  0
   10.3999   -1.5000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   11.6988   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <name>
CCI_2022

> <id>
31938

> <plate>
HYCPK24638

> <well>
C4

> <supplier_cmpd_name>
Busulfan

> <ctcr_id>
2614

> <supplier_cmpd_id>
HY-B0245

> <smiles>
C[S](=O)(=O)OCCCCO[S](C)(=O)=O

> <pd_targets>
{TSHR,ALDH1A1,KDM4E,LEF,LMNA,ALOX15,MMP9}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Protease,"Peptide receptor (family A GPCR)","Lysine demethylase",
"Metallo protease","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAE clan","Metallo protease MAM clan","Metallo protease M34 family","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","Glycoprotein hormone receptors","1.14.11.- Histone demethylases",Lipo
xygenases,"MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Developmental Biology","Infectious disease","Biological oxidations",Mitotic,"Metabolism of lipids","Nervous system development","Leishmania infection","Phase I - Func
tionalization of compounds","Uptake and actions of bacterial toxins","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Leishmania parasite growth and survival","Et
hanol oxidation","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Anti-inflammatory response favouring Leishmania par
asite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",
"Biosynthesis of DPAn-3-derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{busulfan,55-98-1,55981,Myleran,Busulphan,Sulphabutin,Myelosan,Leucosulfan,Busulfex,Citosulfan,Mielucin,Misulban,Mitostan,Myeloleukon,Mylecytan,Sulfabutin,Mablin,Mielevcin,Milecitan,Mielosan,Mileran,"
butane-1,4-diyl dimethanesulfonate","butane1,4diyl dimethanesulfonate",Buzulfan,1,4-Di,4Di,T0923,750,NSC750,SAM002554887,1500152,Prestw-1179,"NSC 750
NSC 750",Busulfan,CPD000058613,BUSULFAN}

> <pdid>
PD002449

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2478}

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
   -3.3714  -16.8012    0.0000 C   0  0
   -2.3698  -15.6846    0.0000 C   0  0
   -0.9021  -15.9942    0.0000 C   0  0
   -1.9038  -17.1104    0.0000 C   0  0
   -2.8354  -14.2578    0.0000 C   0  0
   -4.3031  -13.9482    0.0000 O   0  0
   -1.8332  -13.1406    0.0000 O   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 P   0  0
   -0.2945   -9.4794    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.2306   -8.8601    0.0000 O   0  0
   -4.2338   -9.9763    0.0000 C   0  0
   -5.7023   -9.6666    0.0000 O   0  0
   -6.7056  -10.7828    0.0000 C   0  0
   -6.2403  -12.2088    0.0000 O   0  0
   -8.1741  -10.4731    0.0000 C   0  0
   -9.1767  -11.5887    0.0000 C   0  0
   -8.6394   -9.0471    0.0000 C   0  0
   -9.6416  -10.1628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 19  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
31939

> <plate>
HYCPK24636

> <well>
D4

> <supplier_cmpd_name>
Adefovir dipivoxil

> <ctcr_id>
6150

> <supplier_cmpd_id>
HY-B0255

> <smiles>
CC(C)(C)C(=O)OCO[P](=O)(COCCn1cnc2c(N)ncnc12)OCOC(=O)C(C)(C)C

> <pd_targets>
{FFP,ABCB11,SLC22A6,P}

> <pathway_gtopdb>
{Enzyme,Transporter,Transferase,"Primary active transporter","Electrochemical transporter","ATP-binding cassette","SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation 
and anion transporters"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)
"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","SLC-mediated transmembrane transport","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine comp
ounds","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Synthesis of bile acids and bile salts","Organic anion transport","Synthesis of bile acids and bile salts via 7
alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{142340-99-6,142340996,Hepsera,Preveon,"Adefovir pivoxil","bis-POM PMEA","bisPOM PMEA","GS 0840",GS-0840,GS0840,"GS 840",GS-840,GS840,"Adefovir dipivoxyl",UNII-U6Q8Z01514,UNIIU6Q8Z01514,"Adefovir dipi
voxil (USAN)",9-(2-((Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)e,9(2((Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)e,T1675,S1718,"Adefovir dipivoxil","Adefovir Dipivoxil"}

> <pdid>
PD000101

> <targets>
{Others,Reverse Transcriptase,HBV}

> <classes>
{Microbiology,Anti-infection}

> <pubchem_cids>
{60871}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -6.4897   -5.2632    0.0000 C   0  0
   -5.1922   -4.5109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -3.8869   -8.2595    0.0000 O   0  0
   -6.4847   -8.2644    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
31940

> <plate>
HYCPK24638

> <well>
I14

> <supplier_cmpd_name>
Gemfibrozil

> <ctcr_id>
1112

> <supplier_cmpd_id>
HY-B0258

> <smiles>
Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1

> <pd_targets>
{CYP2C9,CYP2C8,FABP1,RORC,PPARA,TTR,CISD1,TSHR,SMN1,CYP1A2,SLCO1B1,SLCO1B3,SLCO2B1,SLC22A8}

> <pathway_gtopdb>
{Enzyme,"Auxiliary transport protein","Transcription factor","Secreted protein","Unclassified protein","Membrane receptor","Epigenetic regulator",Transporter,"Cytochrome P450","Fatty acid binding prot
ein family","Nuclear receptor","Family A G protein-coupled receptor",Reader,"Electrochemical transporter","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Peptide receptor (family A 
GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 1","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Nuclear horm
one receptor subfamily 1 group C","Glycohormone receptor","Tudor domain","Cytochrome P450 family 1A","SLC21/SLCO family of organic anion transporting polypeptides","SLC22 family of organic cation and 
anion transporters","Cytochrome P450 2C9","Cytochrome P450 2C8","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","Fatty acid-binding proteins","Nuclear hormone receptors",Transthyretin,"G protein-coupled receptors","SLC superfamily of solu
te carriers","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","1C. Peroxisome proliferator-activated receptors","Glycoprotein hormone receptors","CYP1 family","SLCO family o
f organic anion transporting polypeptides","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction",Disease,"Metabolism of RNA","Transport of small molecules","Biological oxidations","Metabolism of lipids","RNA Polymerase II Transcr
iption","Signaling by GPCR","Infectious disease","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Regulation of lipid metabolism by PPA
Ralpha","Generic Transcription Pathway","Metabolism of steroids","GPCR downstream signalling","Leishmania infection","snRNP Assembly","Transport of vitamins",nucleosides,"and related molecules","Trans
port of bile salts and organic acids","metal ions and amine compounds","Cytochrome P450 - arranged by substrate type","PPARA activates gene expression","Transcriptional regulation by RUNX3","Regulatio
n of cholesterol biosynthesis by SREBP (SREBF)","G alpha (i) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Transport of organic anions","Organic ca
tion/anion/zwitterion transport",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Activation of gene expression by SREBF (SREBP)","Visual phototransduction","Anti-inflammatory respons
e favouring Leishmania parasite infection","Recycling of bile acids and salts","Organic anion transport","CYP2E1 reactions","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated a
nti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{LPL,PPARA,SLCO1B1,SLCO1B3,SLCO2B1}

> <broad_moa>
{"lipoprotein lipase activator"}

> <synonyms>
{RESTW21,gemfibrozil,25812-30-0,25812300,"5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid","5(2,5Dimethylphenoxy)2,2dimethylpentanoic acid",Lopid,Jezil,Lipur,CI-719,CI719,Clearol,Gemfibrozilo,Gemfi
brozilum,Gen-Fibro,GenFibro,"2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid","2,2Dimethyl5(2,5xylyloxy)valeric acid","Pentanoic acid",5-(2,5(2,5-dimethylphenoxy)-2,5dimethylphenoxy)2,2-dimethyl-,2dimethyl,
T1415,SAM002564211,1500313,Prestw-214,Gemfibrozil,CPD000058393,GEMFIBROZIL}

> <pdid>
PD002321

> <targets>
{Cytochrome P450,PPAR}

> <classes>
{antihyperlipoproteinemic,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3463}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 S   0  0
    5.4984    5.5498    0.0000 C   0  0
    6.1085    6.9201    0.0000 C   0  0
    6.2484    4.2507    0.0000 C   0  0
    5.2447    3.1360    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 12 14  2  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 18  2  0
M  END
> <name>
CCI_2022

> <id>
31941

> <plate>
HYCPK24638

> <well>
C17

> <supplier_cmpd_name>
Meloxicam

> <ctcr_id>
6694

> <supplier_cmpd_id>
HY-B0261

> <smiles>
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(C)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{meloxicam,71125-38-7,71125387,Mobic,Metacam,Movalis,Mobicox,"Meloxicam (Mobic)",Mobec,Movatec,Parocin,"Meloxicamum (Latin)","UH-AC 62XX","UHAC 62XX",Meloxicamum,UNII-VG2QF83CGL,UNIIVG2QF83CGL,UHAC-62
XX,UHAC62XX,C14H13N3O4S2,VG2QF83CGL,CHEMBL599,MLS000028587,CHEBI:6741,MFCD00868752,NCGC0,T0826,SAM002589991,Prestw-369,Meloxicam,CPD000718800}

> <pdid>
PD001257

> <targets>
{Apoptosis,Autophagy,COX}

> <classes>
{Apoptosis,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{54677470}

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    2.0412   -5.8141    0.0000 C   0  0
    3.2310   -6.7275    0.0000 S   0  0
    4.4674   -5.8782    0.0000 C   0  0
    4.0417   -4.4399    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
M  END
> <name>
CCI_2022

> <id>
31942

> <plate>
HYCPK24646

> <well>
B17

> <supplier_cmpd_name>
Thiabendazole

> <ctcr_id>
3544

> <supplier_cmpd_id>
HY-B0263

> <smiles>
[nH]1c2ccccc2nc1c3cscn3

> <pd_targets>
{RAB9A,TSHR,FKBP1A,SMN1,CYP2D6,MAP,POL,HIF1A,METAP1,TP53,CYP2C19,NPC1,PYK,CYP3A4,CYP1A2,KDM4E,METAP2,FRDA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor",Transporter,Hydrolase,"Family A G protein-coupled receptor",Isomerase,Reader,"Cytochrome P450",Protease,Transferase,Eraser,"Pe
ptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Lysine demethylase","Small
 molecule receptor (family A GPCR)","Glycohormone receptor","Tudor domain","Cytochrome P450 family 2D","Metallo protease MG clan","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P4
50 family 1A","Jumonji domain-containing","Monoamine-derivative receptor (family A GPCR)","Cytochrome P450 2D6","Metallo protease M24A subfamily","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochro
me P450 1A1","Melatonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Peptidyl-prolyl cis/trans isomerases","Cytochrome P450","Peptidases and proteinases","SLC superfamily of solute carriers","Chromatin modi
fying enzymes","Catalytic receptors","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","MG: Metallo (M) Peptidases","SLC65 NPC-type cholesterol transporters","CYP3 family","CYP1
 family","1.14.11.- Histone demethylases","Receptor guanylyl cyclase (RGC) family","M24: Methionyl aminopeptidase","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Metabolism of RNA",Metabolism,"Cellular responses to external stimuli","Cell Cycle","Transport of small molecules","Signaling by Rho GTPases","Infectious disease","Dise
ases of signal transduction by growth factor receptors and second messengers","Metabolism of non-coding RNA","Biological oxidations","Cellular responses to stress","Signaling by GPCR","Cell Cycle Chec
kpoints","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of lipids","Rho GTPase cycle","Leishmania infection","Signaling by TGF-beta Receptor Complex in Cancer","snRNP Assembly","
Phase I - Functionalization of compounds","Cellular response to hypoxia","GPCR downstream signalling","G1/S DNA Damage Checkpoints","Plasma lipoprotein clearance","Biosynthesis of specialized proresol
ving mediators (SPMs)","RHOBTB GTPase Cycle","Leishmania parasite growth and survival","Loss of Function of TGFBR1 in Cancer","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline h
ydroxylation of Hypoxia-inducible Factor Alpha","G alpha (i) signalling events","p53-Dependent G1/S DNA damage checkpoint","LDL clearance","Biosynthesis of DHA-derived SPMs","RHOBTB3 ATPase cycle","An
ti-inflammatory response favouring Leishmania parasite infection","TGFBR1 LBD Mutants in Cancer",Xenobiotics,"Visual phototransduction","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins
","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","The phototransduction cascade","Stabilization of p53","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydr
oxylated or N-dealkylated by CYP1A2",Inactivation,"recovery and regulation of the phototransduction cascade","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{thiabendazole,148-79-8,148798,Tiabendazole,Mintezol,2-(4-Thiazolyl)benzimidazole,2(4Thiazolyl)benzimidazole,Equizole,Thiabendazol,Tiabendazol,Mintesol,Omnizole,Thibenzole,Bovizole,Minzolum,Thiabenzol
e,Thibenzol,Thiaben,Testo,Lombristop,Bioguard,Eprofil,Mertect,Mycozol,Nemapan,T0938,SAM002564239,1500570,Prestw-524,Thiabendazole,CPD000058170,THIABENDAZOLE}

> <pdid>
PD001733

> <targets>
{Mitochondrial Metabolism,Parasite}

> <classes>
{anthelmintic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5430}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.3990   -2.2487    0.0000 *   0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
A    1
1.5H2O
M  END
> <name>
CCI_2022

> <id>
31943

> <plate>
HYCPK24642

> <well>
O17

> <supplier_cmpd_name>
Enoxacin (hydrate)

> <ctcr_id>
16154

> <supplier_cmpd_id>
HY-B0268A

> <smiles>
['1.5H2O'].CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Enoxacin (sesquihydrate)","AT-2266 (hydrate)","CI-919 (hydrate)",HY-B0268A,"Enoxacin (hydrate)","Enoxacin (hydrate)"}

> <pdid>
PD001045

> <targets>
{Antibiotic,Bacterial,DNA/RNA Synthesis,MicroRNA}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
CCI_2022

> <id>
31944

> <plate>
HYCPK24641

> <well>
H15

> <supplier_cmpd_name>
Pyrazinamide

> <ctcr_id>
6821

> <supplier_cmpd_id>
HY-B0271

> <smiles>
NC(=O)c1cnccn1

> <pd_targets>
{TSHR,FAS}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Transferase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{FASN}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{pyrazinamide,pyrazinecarboxamide,98-96-4,98964,pyrazine-2-carboxamide,pyrazine2carboxamide,"pyrazinoic acid amide",2-Pyrazinecarboxamide,2Pyrazinecarboxamide,Zinamide,Aldinamide,Tebrazid,Aldinamid,Pi
razinamid,Pyrazineamide,Pyrafat,Unipyranamide,Farmizina,Pirazimida,"pyrazine carboxylamide",T1426,SAM002554927,1500518,Prestw-514,Pyrazinamide,CPD000036662,PYRAZINAMIDE}

> <pdid>
PD001773

> <targets>
{Antibiotic,Autophagy,Bacterial}

> <classes>
{tuberculostatic,antibacterial,Anti-infection,Autophagy}

> <pubchem_cids>
{1046}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 N   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
31945

> <plate>
HYCPK24636

> <well>
K16

> <supplier_cmpd_name>
Sulfadiazine

> <ctcr_id>
5990

> <supplier_cmpd_id>
HY-B0273

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)Nc2ncccn2

> <pd_targets>
{CA2,LMNA,TSHR,AURKA,CA1,CA6,FOLP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Lyase,"Family A G protein-coupled receptor",Kinase,Transferase,"Peptide receptor (family A GPCR)","Protein Kinase","Glycohormone receptor","Other pr
otein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","G protein-coupled receptors","Catalytic receptors","Glycoprotein hormone receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Transport of small molecules","Cell Cycle",Disease,"Gene expression (Transcription)","Immune System",Metabolism,"O2/CO2 exchange in erythrocytes",Mitotic,"Infectious disease","RNA Polymerase II Tran
scription","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Leishmania infection","Generic Transcripti
on Pathway","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Mitotic Anaph
ase","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Interleukin-12 signaling","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammator
y cytokines production","Regulation of TP53 Activity through Phosphorylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) 
Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{sulfadiazine,68-35-9,68359,Sulphadiazine,Sulfapyrimidine,Sulfadiazin,Adiazine,Sulfazine,Sulfadiazene,Adiazin,Debenal,Liquadiazine,Sulfapyrimidin,Pyrimal,2-Sulfanilamidopyrimidine,2Sulfanilamidopyrimi
dine,Cremodiazine,Spofadrizine,Theradiazine,Cremotres,Deltazina,Diazolone,T0930,1500546,Prestw-23,Sulfadiazine,SULFADIAZINE}

> <pdid>
PD001750

> <targets>
{Antibiotic,Bacterial,Parasite}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{5215}

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    4.5000    0.0000 O   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5949    7.5009    0.0000 C   0  0
    1.2948    8.2490    0.0000 O   0  0
    3.8927    8.2531    0.0000 N   0  0
    5.1984    3.0023    0.0000 N   0  0
    6.4964    3.7542    0.0000 C   0  0
    5.2010    1.5023    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    1.2638   -2.2496    0.0000 O   0  0
   11.4971    2.2518    0.0000 O   0  0
    8.9971    2.2518    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  3  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 15 23  1  0
 11 24  1  0
 10 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
  4 32  1  0
  2 33  1  0
M  END
> <name>
CCI_2022

> <id>
31946

> <plate>
HYCPK24646

> <well>
F15

> <supplier_cmpd_name>
Oxytetracycline

> <ctcr_id>
4046

> <supplier_cmpd_id>
HY-B0275

> <smiles>
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW30,"Oxytetracycline dihydrate",6153-64-6,6153646,UNII-X20I9EN955,UNIIX20I9EN955,MFCD00151234,OXTC,X20I9EN955,"Terramycin (TN)",DSSTox_CID_3412,DSSToxCID3412,DSSTox-CID-3412,"DSSTox CID 3412",DSS
Tox_RID_77015,DSSToxRID77015,DSSTox-RID-77015,"DSSTox RID 77015",DSSTox_GSID_23412,DSSToxGSID23412,DSSTox-GSID-23412,"DSSTox GSID 23412","Oxytetracycline dihydrate, 95","Oxytetracyclini dihydras",Hydr
oxytetrazyklindihydrat,Oxyte,T0895,Prestw-307,Oxytetracycline}

> <pdid>
PD055520

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54680691}

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    7.6961    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    3.8971    8.2500    0.0000 C   0  0
    5.1961    7.5000    0.0000 C   0  0
    5.1961    6.0000    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0  2  0  0  0
    3.8617    2.2505    0.0000 C   0  0
    5.1782    4.5303    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13  6  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18  5  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 32  9  1  0
 32 33  1  6
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
31947

> <plate>
HYCPK24646

> <well>
B10

> <supplier_cmpd_name>
Oxytetracycline (hydrochloride)

> <ctcr_id>
16216

> <supplier_cmpd_id>
HY-B0275A

> <smiles>
Cl.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0275A,"Oxytetracycline (hydrochloride)","Oxytetracycline (hydrochloride)"}

> <pdid>
PD009901

> <targets>
{Antibiotic,Bacterial,Endogenous Metabolite,HSV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 N   0  0
   -1.3032    3.7490    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
CCI_2022

> <id>
31948

> <plate>
HYCPK24636

> <well>
C6

> <supplier_cmpd_name>
Ethionamide

> <ctcr_id>
4730

> <supplier_cmpd_id>
HY-B0276

> <smiles>
CCc1cc(ccn1)C(N)=S

> <pd_targets>
{POLB,CYP1A2,INHA,KATG}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Base Excision Repair","Biological oxidations","Infectious disease","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Infection with 
Mycobacterium tuberculosis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","Latent infection - Other responses of Mtb to 
phagocytosis","PCNA-Dependent Long Patch Base Excision Repair",Xenobiotics,"Tolerance of reactive oxygen produced by macrophages","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"mycolic synthesis inhibitor"}

> <synonyms>
{536-33-4,536334,2-ethylpyridine-4-carbothioamide,2ethylpyridine4carbothioamide,Ethioniamide,Ethyonomide,Amidazine,Ethinamide,Etionamid,Etioniamid,Thioamide,Trecator,Ethylisothiamide,2-Ethylthioisonic
otinamide,2Ethylthioisonicotinamide,Trecator-SC,TrecatorSC,"4-Pyridinecarbothioamide, 2-ethyl-","4Pyridinecarbothioamide, 2ethyl",Amidazin,T1165,SAM002554899,1500292,Prestw-526,CPD001370750,ETHIONAMID
E,Ethionamide}

> <pdid>
PD002335

> <targets>
{Antibiotic,Bacterial}

> <classes>
{tuberculostatic,antibacterial,Anti-infection}

> <pubchem_cids>
{2761171}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  6
M  END
> <name>
CCI_2022

> <id>
31949

> <plate>
HYCPK24644

> <well>
J6

> <supplier_cmpd_name>
Vidarabine

> <ctcr_id>
1871

> <supplier_cmpd_id>
HY-B0277

> <smiles>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{AHCY,NS5B,ADCY5,DPP4,TK,KMT2A,MEN1,RXFP1,HIF1A,AMPC,HTT,MAPK1,RORC,CYP3A4,LMNA,ADORA2A,ADORA2B,SLC28A1,ADORA1,ADORA3,GAPDH,AK,SLC28A2,SLC29A1,PI4K2A,PI4K2B,STAT6,DOT1L,PI4KA,PI4KB,SLC28A3,PRKACA,PRKA
CB,PRKAR2A,PRKAR2B,MAP3K7,TRPM4,MAPT,ADK,ADOK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Unclassified protein","Other nuclear protein",Hydrolase,Transferase,Lyase,Protease,Reader,"Family A G protein-coupled recepto
r",Kinase,"Nuclear receptor","Cytochrome P450","Serine protease",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Seri
ne protease SC clan","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine protease S9B subfami
ly","Relaxin receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase ERK1",Transporter,"Ion channel","Electrochem
ical transporter",Oxidoreductase,Writer,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Protein methyltransferase","Transient receptor poten
tial channel","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","AGC protein kinase group","TKL protein kinase group","Adenosine receptor","SLC28 Na+-cou
pled nucleoside transport family","SLC29 Facilitative nucleoside transporter family","AGC protein kinase PKA family","TKL protein kinase MLK family","TKL protein kinase TAK1 subfamily","Other cytosoli
c protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Adenosine turnover","Cyclic nucleotide turnover/signalling","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrom
e P450","Adenylyl cyclases (ACs)","SC: Serine (S) Peptidases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","S9: 
Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"Other protein targets","Ion channels","SLC superfamily of solute carriers","Glycerophospholipid t
urnover","Transcription factors","Chromatin modifying enzymes","Catalytic receptors","Voltage-gated ion channels","SLC28 and SLC29 families of nucleoside transporters","Adenosine receptors","Phosphati
dylinositol kinases","STAT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Transient Receptor Potential channels","SLC28 family","SLC29 family","TKL: Tyrosine k
inase-like","Mixed Lineage Kinase (MLK) family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Metabolism of proteins","Cellular responses to external stimuli","Gene expression (Transcription)","Immune System",Metabolism,"Cell Cycle","Diseases of metabolism","Infecti
ous disease","Transmission across Chemical Synapses","Peptide hormone metabolism","Cellular responses to stress","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",Mitotic
,"Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Incretin synthesis",secretion,"and inactivation","Leishm
ania infection","Cellular response to hypoxia","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Defective AHCY cause
s Hypermethioninemia with S-adenosylhomocysteine hydrolase deficiency (HMAHCHD)","Potential therapeutics for SARS","GABA receptor activation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GL
P-1)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infectio
n","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Activa
tion of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inh
ibitory pathway","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Sign
al Transduction","Chromatin organization","SLC-mediated transmembrane transport","Signaling by GPCR","Metabolism of carbohydrates","Chromatin modifying enzymes","Ion channel transport","Transport of v
itamins",nucleosides,"and related molecules","GPCR ligand binding","Glucose metabolism","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","PKMTs methylate histone lysines","Stim
uli-sensing channels","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"PI Metabolism","STING mediated 
induction of host immune responses","Toll Like Receptor 4 (TLR4) Cascade","TRP channels","Nucleotide-like (purinergic) receptors","Synthesis of PIPs at the early endosome membrane","STAT6-mediated ind
uction of chemokines","MyD88-independent TLR4 cascade","Adenosine P1 receptors","TRIF(TICAM1)-mediated TLR4 signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of NMD
A receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{antiviral}

> <synonyms>
{Vidarabine,"Adenine arabinoside",Ara-A,AraA,5536-17-4,5536174,Arabinosyladenine,Vira-A,ViraA,Spongoadenosine,Araadenosine,"Arabinosyl adenine",9-beta-D-Arabinofuranosyladenine,9betaDArabinofuranosyla
denine,"Arabinoside adenine","Vidarabine anhydrous",Vidarabin,9-BETA-D-ARABINOFURANOSYL-ADENIN,9BETADARABINOFURANOSYLADENIN,T1506,T0853,SAM002564191,1500609,Prestw-768,Adenosine,CPD000471872,VIDARABIN
E}

> <pdid>
PD002089

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Nucleoside Antimetabolite/Analog,Antibiotic,HSV}

> <classes>
{antiviral,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Anti-infection}

> <pubchem_cids>
{21704}

$$$$
CCI_2022
  SciTegic11012413012D

 23 21  0  0  0  0            999 V2000
    7.6971   -3.7837    0.0000 H   0  3
    5.1971   -3.7837    0.0000 Cl  0  5
   -0.5529  -10.3163    0.0000 C   0  0
    0.0576   -8.9462    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0228    0.0000 C   0  0
   -2.6017    2.7705    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8174  -11.3750    0.0000 N   0  3
    0.3254  -11.5292    0.0000 O   0  5
    2.6966  -12.5904    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  2  0
 18 19  1  0
 19 11  2  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  4   1   1   2  -1  21   1  22  -1
M  END
> <name>
CCI_2022

> <id>
31950

> <plate>
HYCPK24640

> <well>
I14

> <supplier_cmpd_name>
Ranitidine (hydrochloride)

> <ctcr_id>
7007

> <supplier_cmpd_id>
HY-B0281A

> <smiles>
[H+].[Cl-].CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[N+]([O-])=O

> <pd_targets>
{CA2,CA1,HRH2,RAD52,BLM,MAPT,AMPC,NFKB1,TSHR,ATP4A,ATP4B,HIF1A,KMT2A,MEN1,LMNA,CHRM1,ACHE,HSD17B10,SLC47A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Transporter,"Transcription factor","Epigenetic regulator",Lyase,"Family A G protein-coupled receptor",Hydrolase,"Primary a
ctive transporter",Reader,Oxidoreductase,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","P-type ATPase",Bromodomain,"SLC superfamily of solu
te carriers","Monoamine receptor","Glycohormone receptor","Hydrogen potassium ATPase","SLC47 family of multidrug and toxin extrusion transporters","Histamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Carbonic anhydrases","G protein-coupled receptors","Acetylcholine turnover","SLC superfamily of solute carriers","Histamine receptors","Glycoprotein hormone receptors"
,"Acetylcholine receptors (muscarinic)","SLC47 family of multidrug and toxin extrusion transporters"}

> <pathway_reactome>
{"Transport of small molecules","Immune System",Disease,"DNA Repair","Neuronal System","Cellular responses to external stimuli","Cell Cycle","Signal Transduction",Metabolism,"O2/CO2 exchange in erythr
ocytes","Cytokine Signaling in Immune system","Infectious disease","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Cellular responses to stress",Mitotic,"Signaling by GPCR","
Metabolism of lipids","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Leishmani
a infection","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","M Phase","GPCR ligand binding","Phospholipid metabolism","Bran
ched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Interleukin-12 family signaling","Leishmania parasite growth and survival","HDR through 
Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of Hypo
xia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Interleukin-12 signaling","Anti-inflammatory response favouring 
Leishmania parasite infection","HDR through Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Interleukin-1 signaling","Mitotic Anapha
se","Amine ligand-binding receptors","Synthesis of PC","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","ADORA2B mediated anti-inflammatory cytokines production","H
omologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors
","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ranitidine hydrochloride","Ranitidine HCL",66357-59-3,66357593,ZANTAC,Fendibina,Gastridina,Gastrolav,Kuracid,Raniberl,Ranibloc,Alquen,Rani-nerton,Raninerton,Nu-Ranit,NuRanit,Rani-Q,RaniQ,"Ranitidine
 (hydrochloride)",71130-06-8,71130068,Santanol,Tanidina,Toriol,Coralen,Quantor,Radin,Noctone,S1801,SAM002264645,Ranitidine,CPD000653467}

> <pdid>
PD009680

> <targets>
{Bacterial,Cytochrome P450,Histamine Receptor}

> <classes>
{Neuronal Signaling,Anti-infection,GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3033332,24883424,43835200}

$$$$
CCI_2022
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  3
    7.7992    0.0004    0.0000 C   0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
CCI_2022

> <id>
31951

> <plate>
HYCPK24641

> <well>
C16

> <supplier_cmpd_name>
Acetylcholine (chloride)

> <ctcr_id>
4120

> <supplier_cmpd_id>
HY-B0282

> <smiles>
[Cl-].CC(=O)OCC[N+](C)(C)C

> <pd_targets>
{POLB,NFO,CHRNA4,BLM}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Base Excision Repair","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and 
postsynaptic signal transmission","Homology Directed Repair","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Acetylcholine binding and downstream events","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","Postsynaptic nicotinic acetylcholine receptors","HDR through Homologous Recombination 
(HRR)","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ACHE,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CHRNA2}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"ACETYLCHOLINE CHLORIDE",60-31-1,60311,Miochol,Acecoline,"ACH chloride",Chloroacetylcholine,Arterocoline,Acecholin,Ovisot,Azetylcholinchlorid,"Acetylcholine (chloride)","2-(Acetyloxy)-N,N,N-trimethyl
ethanaminium chloride","2(Acetyloxy)N,N,Ntrimethylethanaminium chloride",MIOCHOL-E,MIOCHOLE,Acetylcholinium,T1221,S1805,SAM002548945,1500104,"Acetylcholine chloride","Acetylcholine Chloride",CPD000059
182,ACETYLCHOLINE}

> <pdid>
PD009386

> <targets>
{AChR,Calcium Channel,Endogenous Metabolite,nAChR}

> <classes>
{Neuronal Signaling,vasodilator (peripheral),antiarrhythmic,miotic,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6060}

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    8.9990    0.0000    0.0000 Cl  0  0
    5.2029   -2.9932    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
31952

> <plate>
HYCPK24641

> <well>
M12

> <supplier_cmpd_name>
Amiloride (hydrochloride)

> <ctcr_id>
6001

> <supplier_cmpd_id>
HY-B0285A

> <smiles>
Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N

> <pd_targets>
{SLC9A3,CYP1A2,KDM4E,GAA,LMNA,HSD17B10,ALDH1A1,TDP1,HPGD,GLA,RORC,PLAU,THRB,SLC9A5,ASIC2,ADORA1,AOC3,SLC9A1,SLC9A2,SCNN1A,CYP2D6,CYP2C19,PRSS1,TSHR,ASIC3,PRKD1,PLK1,SCN5A,ASIC1,BLM,HTT,DYRK1A,MAOA,SLC
22A1,ADORA2A,SLC22A2,SCNN1B,SCNN1G,TRPC7,TRPV2,PKD2L1,TRPA1,TRPC6,SCNN1D,AOC1}

> <pathway_gtopdb>
{Transporter,Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor","Ion channel","Membrane receptor","Unclassified protein","Electrochemical transporter","Cytochrome P450",Erase
r,Hydrolase,Protease,Oxidoreductase,"Nuclear receptor","Ligand-gated ion channel","Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","SLC superfamily of solute carriers","Cytochr
ome P450 family 1","Lysine demethylase","Serine protease","Nuclear hormone receptor subfamily 1","Acid-sensing ion channel","Small molecule receptor (family A GPCR)","Epithelial sodium channel","Cytoc
hrome P450 family 2","Peptide receptor (family A GPCR)","Protein Kinase","Voltage-gated sodium channel","Transient receptor potential channel","SLC09 family of sodium/hydrogen exchangers","Cytochrome 
P450 family 1A","Jumonji domain-containing","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","Nucleotide-like receptor (family A 
GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Glycohormone receptor","CAMK protein kinase group","Other protein kinase group","CMGC protein kinase group","SLC22 family of organic cat
ion and anion transporters","Cytochrome P450 1A1","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group A member 2","Adeno
sine receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","CAMK protein kinase PKD family","Other protein kinase PLK family","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"Ion channels","SLC superfamily of solute carriers","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","Nuclear hormone recept
ors","Peptidases and proteinases","Ligand-gated ion channels","G protein-coupled receptors","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","Catecho
lamine turnover","SLC9 family of sodium/hydrogen exchangers","CYP1 family","1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoic acid-related orphans","PA: Serine (S) Peptidases","1
A. Thyroid hormone receptors","Acid-sensing (proton-gated) ion channels (ASICs)","Adenosine receptors","Epithelial sodium channel (ENaC)","CYP2 family: drug metabolising subset","Glycoprotein hormone 
receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","Voltage-gated sodium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC22 family of organic cation and a
nion transporters","Transient Receptor Potential channels","S1: Chymotrypsin","Protein kinase D (PKD) family","Other protein kinases","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (D
YRK) family","Organic cation transporters (OCT)","Polo-like kinase (PLK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,Disease,"Cell Cycle","DNA Repair","Gene expression (Transcription)","Immune System","Metabolism of proteins","Signal Transduction","Developmental Biology","S
LC-mediated transmembrane transport","Biological oxidations","Diseases of metabolism",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Metabolism of lipids","RNA P
olymerase II Transcription","Innate Immune System","Post-translational protein modification","Ion channel transport","Signaling by GPCR","Metabolism of carbohydrates","Metabolism of vitamins and cofac
tors","Infectious disease","Nervous system development","Transport of inorganic cations/anions and amino acids/oligopeptides","Phase I - Functionalization of compounds","Diseases of carbohydrate metab
olism","M Phase","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Generic Transcription 
Pathway","Neutrophil degranulation",SUMOylation,"Stimuli-sensing channels","GPCR ligand binding","Glycosaminoglycan metabolism","Metabolism of water-soluble vitamins and cofactors","Leishmania infecti
on","Mitotic G2-G2/M phases","Axon guidance","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Transport of bile salts and organic acids","metal ions and amine compounds","Sodium/Prot
on exchangers","Cytochrome P450 - arranged by substrate type","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycosphingolipid met
abolism","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","Hyaluronan metabolism","Cobalamin (Cbl","vitamin B12) transport and m
etabolism","Leishmania parasite growth and survival","Sphingolipid de novo biosynthesis","G2/M Transition","L1CAM interactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Transcriptional Regulation by MECP2","G0 and Early G1","Amine Oxidase reactions","Organic cation/anion/zwitterion transport","Netrin-1 signaling","TRP channels",Xenobiotics,"Glycogen storage di
sease type II (GAA)","Mitotic Anaphase","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors","Nucleotide-like (purinergic)
 receptors","Hyaluronan uptake and degradation","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","Interaction between L1 and Ankyrins","HDR through Homologo
us Recombination (HRR)","Regulation of MECP2 expression and activity","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Organic cation transport","Role of second messengers i
n netrin-1 signaling","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Adenosine P1 receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammat
ory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Refo
rmation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AOC1,ASIC1,ASIC2,ASIC3,PKD2,PKD2L1,PLAU,SCNN1A,SCNN1B,SCNN1D,SCNN1G,SLC9A1,TRPC7,TRPV2}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"AMILORIDE HYDROCHLORIDE",2016-88-8,2016888,"Amiloride HCL","Amiloride chloride","Amiloride (hydrochloride)","Amiloride HCl anhydrous","Amiloride hydrochloride anhydrous",UNII-7M458Q65S3,UNII7M458Q65
S3,"Amiloride hydrochloride hydrate",N-Amidino-3,NAmidino3,5-d,5d,1500112}

> <pdid>
PD009902

> <targets>
{Apoptosis,Sodium Channel,TRP Channel}

> <classes>
{Na+ channel inhibitor,diuretic,Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{16230,657389}

$$$$
CCI_2022
  SciTegic11012413012D

 18 15  0  0  0  0            999 V2000
   13.9990    0.0000    0.0000 O   0  0
   11.4990    0.0000    0.0000 O   0  0
    8.9990    0.0000    0.0000 Cl  0  0
    5.2029   -2.9932    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
31953

> <plate>
HYCPK24641

> <well>
I12

> <supplier_cmpd_name>
Amiloride hydrochloride dihydrate

> <ctcr_id>
1929

> <supplier_cmpd_id>
HY-B0285B

> <smiles>
O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N

> <pd_targets>
{SLC9A3,CYP1A2,KDM4E,GAA,LMNA,HSD17B10,ALDH1A1,TDP1,HPGD,GLA,RORC,PLAU,THRB,SLC9A5,ASIC2,ADORA1,AOC3,SLC9A1,SLC9A2,SCNN1A,CYP2D6,CYP2C19,PRSS1,TSHR,ASIC3,PRKD1,PLK1,SCN5A,ASIC1,BLM,HTT,DYRK1A,MAOA,SLC
22A1,ADORA2A,SLC22A2,SCNN1B,SCNN1G,TRPC7,TRPV2,PKD2L1,TRPA1,TRPC6,SCNN1D,AOC1}

> <pathway_gtopdb>
{Transporter,Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor","Ion channel","Membrane receptor","Unclassified protein","Electrochemical transporter","Cytochrome P450",Erase
r,Hydrolase,Protease,Oxidoreductase,"Nuclear receptor","Ligand-gated ion channel","Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","SLC superfamily of solute carriers","Cytochr
ome P450 family 1","Lysine demethylase","Serine protease","Nuclear hormone receptor subfamily 1","Acid-sensing ion channel","Small molecule receptor (family A GPCR)","Epithelial sodium channel","Cytoc
hrome P450 family 2","Peptide receptor (family A GPCR)","Protein Kinase","Voltage-gated sodium channel","Transient receptor potential channel","SLC09 family of sodium/hydrogen exchangers","Cytochrome 
P450 family 1A","Jumonji domain-containing","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","Nucleotide-like receptor (family A 
GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Glycohormone receptor","CAMK protein kinase group","Other protein kinase group","CMGC protein kinase group","SLC22 family of organic cat
ion and anion transporters","Cytochrome P450 1A1","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group A member 2","Adeno
sine receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","CAMK protein kinase PKD family","Other protein kinase PLK family","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"Ion channels","SLC superfamily of solute carriers","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","Nuclear hormone recept
ors","Peptidases and proteinases","Ligand-gated ion channels","G protein-coupled receptors","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","Catecho
lamine turnover","SLC9 family of sodium/hydrogen exchangers","CYP1 family","1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoic acid-related orphans","PA: Serine (S) Peptidases","1
A. Thyroid hormone receptors","Acid-sensing (proton-gated) ion channels (ASICs)","Adenosine receptors","Epithelial sodium channel (ENaC)","CYP2 family: drug metabolising subset","Glycoprotein hormone 
receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","Voltage-gated sodium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC22 family of organic cation and a
nion transporters","Transient Receptor Potential channels","S1: Chymotrypsin","Protein kinase D (PKD) family","Other protein kinases","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (D
YRK) family","Organic cation transporters (OCT)","Polo-like kinase (PLK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,Disease,"Cell Cycle","DNA Repair","Gene expression (Transcription)","Immune System","Metabolism of proteins","Signal Transduction","Developmental Biology","S
LC-mediated transmembrane transport","Biological oxidations","Diseases of metabolism",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Metabolism of lipids","RNA P
olymerase II Transcription","Innate Immune System","Post-translational protein modification","Ion channel transport","Signaling by GPCR","Metabolism of carbohydrates","Metabolism of vitamins and cofac
tors","Infectious disease","Nervous system development","Transport of inorganic cations/anions and amino acids/oligopeptides","Phase I - Functionalization of compounds","Diseases of carbohydrate metab
olism","M Phase","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Generic Transcription 
Pathway","Neutrophil degranulation",SUMOylation,"Stimuli-sensing channels","GPCR ligand binding","Glycosaminoglycan metabolism","Metabolism of water-soluble vitamins and cofactors","Leishmania infecti
on","Mitotic G2-G2/M phases","Axon guidance","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Transport of bile salts and organic acids","metal ions and amine compounds","Sodium/Prot
on exchangers","Cytochrome P450 - arranged by substrate type","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycosphingolipid met
abolism","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","Hyaluronan metabolism","Cobalamin (Cbl","vitamin B12) transport and m
etabolism","Leishmania parasite growth and survival","Sphingolipid de novo biosynthesis","G2/M Transition","L1CAM interactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Transcriptional Regulation by MECP2","G0 and Early G1","Amine Oxidase reactions","Organic cation/anion/zwitterion transport","Netrin-1 signaling","TRP channels",Xenobiotics,"Glycogen storage di
sease type II (GAA)","Mitotic Anaphase","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors","Nucleotide-like (purinergic)
 receptors","Hyaluronan uptake and degradation","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","Interaction between L1 and Ankyrins","HDR through Homologo
us Recombination (HRR)","Regulation of MECP2 expression and activity","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Organic cation transport","Role of second messengers i
n netrin-1 signaling","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Adenosine P1 receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammat
ory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Refo
rmation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AOC1,ASIC1,ASIC2,ASIC3,PKD2,PKD2L1,PLAU,SCNN1A,SCNN1B,SCNN1D,SCNN1G,SLC9A1,TRPC7,TRPV2}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RESTW,"Amiloride hydrochloride dihydrate",17440-83-4,17440834,"Amiloride HCl dihydrate",Modamide,"Amilorid hydrochlorid-2-wasser","Amilorid hydrochlorid2wasser","Amiloride hydrochloride (USAN:USP)",U
NII-FZJ37245UC,UNIIFZJ37245UC,CHEBI:2640,FZJ37245UC,N-Amidino-3,NAmidino3,"5-diamino-6-chloropyrazinecarboxamide hydro","5diamino6chloropyrazinecarboxamide hydro",T0175,T0175L,Prestw-7,"Amiloride hydr
ochloride"}

> <pdid>
PD009902

> <targets>
{Apoptosis,Sodium Channel,TRP Channel}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{68540,24906311}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    8.4874   -2.8188    0.0000 O   0  0
    7.8797   -4.1902    0.0000 C   0  0
    8.7639   -5.4019    0.0000 O   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 S   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
M  END
> <name>
CCI_2022

> <id>
31954

> <plate>
HYCPK24643

> <well>
I10

> <supplier_cmpd_name>
Erdosteine

> <ctcr_id>
5923

> <supplier_cmpd_id>
HY-B0289

> <smiles>
OC(=O)CSCC(=O)NC1CCSC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{Edirel,Erdosteine,84611-23-4,84611234,"RV 144","2-((2-Oxo-2-((2-oxotetrahydrothiophen-3-yl)amino)ethyl)thio)acetic acid","2((2Oxo2((2oxotetrahydrothiophen3yl)amino)ethyl)thio)acetic acid",105426-14-0
,105426140,NCGC00185774-01,NCGC0018577401,"2-(2-oxo-2-((2-oxothiolan-3-yl)amino)ethyl)sulfanylacetic acid","2(2oxo2((2oxothiolan3yl)amino)ethyl)sulfanylacetic acid","Acetic acid",((2-oxo-2-((tetrahydr
o-2-oxo-3,((2oxo2((tetrahydro2oxo3,T1229,S1825}

> <pdid>
PD001293

> <targets>
{Others,Bacterial,NF-ºB}

> <classes>
{Others,Anti-infection,NF-ºB}

> <pubchem_cids>
{65632}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
31955

> <plate>
HYCPK24636

> <well>
A12

> <supplier_cmpd_name>
Oxfendazole

> <ctcr_id>
11044

> <supplier_cmpd_id>
HY-B0291

> <smiles>
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1

> <pd_targets>
{ALDH1A1,HPGD,KDM4E,HSD17B10,CYP3A4,ADORA2A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Oxidoreductase,Eraser,"Cytochrome P450","Family A G protein-coupled receptor","Lysine demethylase","Cytochrome P450 family 3","Small molecule recepto
r (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 3A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 3A4","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Prostaglandin synthases","1.14.11.- Histone demethylases","CYP3 family","Adenosi
ne receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Leishmania infection","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Biosy
nthesis of D-series resolvins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory c
ytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"anthelmintic agent"}

> <synonyms>
{53716-50-0,53716500,"Fenbendazole sulfoxide",Synanthic,OFDZ,Systamex,Repidose,Systemax,"fenbendazole S-oxide","fenbendazole Soxide",Oxfendazolum,Oxfendazol,"Synanthic (Veterinary)",RS-8858,RS8858,5-P
henylsulfinyl-2-carbomethoxyaminobenzimidazole,5Phenylsulfinyl2carbomethoxyaminobenzimidazole,"RS 8858","methyl (5-(p","methyl (5(p",T0714,Oxfendazole}

> <pdid>
PD000960

> <targets>
{"Glucose uptake inhibitor","Tubulin chain"}

> <classes>
{"Cytoskeletal Signaling",Metabolism}

> <pubchem_cids>
{40854}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   17.8534   -2.6232    0.0000 Cl  0  0
   16.5544   -1.8732    0.0000 C   0  0
   16.5544   -0.3732    0.0000 C   0  0
   15.2554    0.3768    0.0000 C   0  0
   13.9563   -0.3732    0.0000 C   0  0
   12.6550    0.3745    0.0000 C   0  0
   11.3563   -0.3777    0.0000 C   0  0
   10.0550    0.3700    0.0000 C   0  0
    8.7564   -0.3823    0.0000 C   0  0
    8.7576   -1.8831    0.0000 N   0  0
    7.5465   -2.7464    0.0000 C   0  0
    8.0141   -4.1716    0.0000 C   0  0
    9.5141   -4.1673    0.0000 N   0  0
    9.9735   -2.7395    0.0000 C   0  0
   10.0493    1.8708    0.0000 S   0  0
    8.7472    2.6171    0.0000 C   0  0
    8.7393    4.1171    0.0000 C   0  0
   10.0344    4.8739    0.0000 Cl  0  0
    7.4364    4.8604    0.0000 C   0  0
    6.1413    4.1036    0.0000 C   0  0
    6.1491    2.6036    0.0000 C   0  0
    7.4520    1.8604    0.0000 C   0  0
    7.4598    0.3604    0.0000 Cl  0  0
   13.9563   -1.8732    0.0000 C   0  0
   15.2554   -2.6232    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
M  CHG  2   2   1   3  -1
M  END
> <name>
CCI_2022

> <id>
31956

> <plate>
HYCPK24636

> <well>
G12

> <supplier_cmpd_name>
Butoconazole (nitrate)

> <ctcr_id>
2471

> <supplier_cmpd_id>
HY-B0293

> <smiles>
O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1

> <pd_targets>
{L3MBTL1,AMPC,ERG11}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Hydrolase,"Cytochrome P450","Methyl-lysine/arginine binding protein","Cytochrome P450 family 51","MBT domain","Cytochrome P450 family 51A","Cytochrome P450 51A1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW40,"BUTOCONAZOLE NITRATE",64872-77-1,64872771,Femstat,Gynomyk,Gynazole-1,Gynazole1,RS-35887,RS35887,"Butoconazole (nitrate)","Butaconazole nitrate",CHEBI:3241,Mycelex-3,Mycelex3,RS-35887-00-10-3
,RS3588700103,Exelgyn,"Femstat One",1-(4-(4-chlorophenyl)-2-(2,1(4(4chlorophenyl)2(2,6-dichlorophenyl)sulfanylbutyl)imidazo,6dichlorophenyl)sulfanylbutyl)imidazo,T1438,Prestw-408,"Butoconazole nitrate
"}

> <pdid>
PD001266

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{47471}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  END
> <name>
CCI_2022

> <id>
31957

> <plate>
HYCPK24642

> <well>
D8

> <supplier_cmpd_name>
Flubendazole

> <ctcr_id>
10932

> <supplier_cmpd_id>
HY-B0294

> <smiles>
COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{Flubendazole,31430-15-6,31430156,Flubendazol,Flumoxane,Fluvermal,Flubenol,"Methyl (5-(4-fluorobenzoyl)-1H-benzo(d)imidazol-2-yl)carbamate","Methyl (5(4fluorobenzoyl)1Hbenzo(d)imidazol2yl)carbamate",F
lubendazolum,"Methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamate","Methyl 5(pfluorobenzoyl)2benzimidazolecarbamate","R 17,889",UNII-R8M46911LR,UNIIR8M46911LR,"Methyl (5-(4-flu","Methyl (5(4flu",T0009
}

> <pdid>

> <targets>
{microtubule}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{35802}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
31958

> <plate>
HYCPK24636

> <well>
E14

> <supplier_cmpd_name>
Chloroxine

> <ctcr_id>
5975

> <supplier_cmpd_id>
HY-B0295

> <smiles>
Oc1c(Cl)cc(Cl)c2cccnc12

> <pd_targets>
{CYP1A2,LMNA,HIF1A,RORC,ALOX15,COMT,HDAC8,HDAC7,MAPT,KMT2A,MEN1,HPGD,TP53,OPRK1,BOTA,HDAC2,HDAC5,CA15,KDM4E,HTT,HSP90AA1,APE1,HDAC9,ALDH1A1,CYP3A4,APP,TGR,FFP,ALOX12,MAPK1,HDAC4,ALOX5,ALOX15B,ALD,SKA,
NR1I2,STAT6,MAPK14,ACE,AMPC,HSD17B10,MAPK3,ERBB2,PAX8,ADORA3,EGFR,LCK,FYN}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450",Protease,"Nuclear receptor",Oxidore
ductase,Transferase,Eraser,Reader,"Family A G protein-coupled receptor",Lyase,Kinase,"Cytochrome P450 family 1","Cysteine protease","Nuclear hormone receptor subfamily 1","Histone deacetylase",Bromodo
main,"Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1A","Cysteine protease CA clan","Nuclear hormone rec
eptor subfamily 1 group F","HDAC class I","HDAC class IIa","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Metallo protease MH clan","Cytochrome P450 
family 3A","CMGC protein kinase group","Cytochrome P450 1A1","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Opioid receptor","Metallo protease M27 family","Met
allo protease M18 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group 
I member 2",Hydrolase,"Small molecule receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Metallo protease M2 family","Tyrosine protein kinase EGFR family",
"Adenosine receptor","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Catecholamine turnover","Chromatin modifying enzymes","G protein-coupled receptors","Hea
t shock proteins","Kinases (EC 2.7.x.x)","CYP1 family","1F. Retinoic acid-related orphans",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","Prostaglandin synthases","Opioid receptors","1.14.11.- 
Histone demethylases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","1I. Vitamin D receptor-like receptors","Transcrip
tion factors","Peptidases and proteinases","Catalytic receptors","STAT transcription factors","MA: Metallo (M) Peptidases","Receptor kinases","Adenosine receptors","M2: Angiotensin-converting  (ACE an
d ACE2)","TK: Tyrosine kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System",Disease,"Immune System","Biological oxidations",Mitotic,"Cellular responses to str
ess","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Cell Cycle Che
ckpoints","Infectious disease","Innate Immune System","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Generic Transcription Pathway","Biosynthesis of specialized p
roresolving mediators (SPMs)","Neurotransmitter clearance","Signaling by NOTCH1 in Cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and a
ctions of bacterial toxins","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Dopamine clearance from the synaptic cleft","Signaling by NOTCH1 HD+PEST Domain Mutants 
in Cancer","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Neurotoxicity of 
clostridium toxins","Transcriptional Regulation by TP53","G2/M Transition","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2",Xenobiotics,"Mitotic Anaphase
","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Enzymatic degradation of dopamine by COMT","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Post NMDA re
ceptor activation events","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MECP2 regulates neuronal receptors and channels","Toxicity of botulinum toxin type A (botA)","Reg
ulation of TP53 Activity","Regulation of MECP2 expression and activity","Centrosome maturation","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","RUNX2 regulates bone developmen
t","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Separation of Sister Chromatids","Ac
tivation of AMPK downstream of NMDARs","Stabilization of p53","Regulation of TP53 Activity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome",
"Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","RUNX2 regulates chondrocy
te maturation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP 
kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification","Fatty acid metabolism",SUMOylation,"Arachidonic acid metabolism","SUMO E3 ligases
 SUMOylate target proteins","Synthesis of 15-eicosatetraenoic acid derivatives","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Developmental Biology","S
ignal Transduction","Peptide hormone metabolism","Metabolism of amino acids and derivatives","Nervous system development","Signaling by GPCR","Cytosolic sensors of pathogen-associated DNA","Metabolism
 of Angiotensinogen to Angiotensins","Branched-chain amino acid catabolism","Axon guidance","GPCR ligand binding","GPCR downstream signalling","HIV Infection","STING mediated induction of host immune 
responses","Semaphorin interactions","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Host Interactions of HIV factors","STAT6-mediated induction of chemokines","Sema4D in semap
horin signaling","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D induced cell migrat
ion and growth-cone collapse","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signa
l transduction","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{antiseptic}

> <synonyms>
{chloroxine,"5,7-Dichloroquinolin-8-ol","5,7Dichloroquinolin8ol",773-76-2,773762,"5,7-Dichloro-8-hydroxyquinoline","5,7Dichloro8hydroxyquinoline","5,7-Dichloro-8-quinolinol","5,7Dichloro8quinolinol",C
apitrol,Chlorquinol,Dichloroxin,Quixalin,Chloroxyquinoline,Dichloroquinolinol,Dikhloroskin,Clofuzid,Endiaron,Quinolor,Dichlorohydro,SAM002554895,1503202,Prestw-1474,CPD000312779,CHLOROXINE,Chloroxine}

> <pdid>
PD000622

> <targets>
{Antibiotic,Bacterial}

> <classes>
{chelating agent,Anti-infection}

> <pubchem_cids>
{2722}

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    6.6910   -7.0166    0.0000 C   0  0
    7.4003   -5.6949    0.0000 N   0  3
    8.8853   -5.4831    0.0000 C   0  0
    9.1427   -4.0053    0.0000 C   0  0
    7.8169   -3.3038    0.0000 C   0  0
    6.7615   -4.3518    0.0000 C   0  0  2  0  0  0
    5.2835   -4.0912    0.0000 C   0  0
    4.7693   -2.6812    0.0000 C   0  0
    3.2913   -2.4206    0.0000 O   0  0
    2.7771   -1.0106    0.0000 C   0  0  2  0  0  0
    3.7409    0.1388    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.8128   -2.1606    0.0000 C   0  0
    2.3262   -3.5699    0.0000 C   0  0
    1.3624   -4.7193    0.0000 C   0  0
   -0.1149   -4.4593    0.0000 C   0  0
   -1.0787   -5.6087    0.0000 Cl  0  0
   -0.6283   -3.0499    0.0000 C   0  0
    0.3355   -1.9006    0.0000 C   0  0
   11.3563   -1.6166    0.0000 O   0  0
   11.3563   -3.1166    0.0000 C   0  0
   10.0570   -3.8662    0.0000 O   0  0
   12.6563   -3.8666    0.0000 C   0  0
   13.9563   -3.1166    0.0000 C   0  0
   15.2563   -3.8666    0.0000 C   0  0
   15.2563   -5.3666    0.0000 O   0  5
   16.5556   -3.1171    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  CHG  2   2   1  31  -1
M  END
> <name>
CCI_2022

> <id>
31959

> <plate>
HYCPK24638

> <well>
C19

> <supplier_cmpd_name>
Clemastine (fumarate)

> <ctcr_id>
2907

> <supplier_cmpd_id>
HY-B0298A

> <smiles>
C[NH+]1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3.OC(=O)/C=C/C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW30,"CLEMASTINE FUMARATE",14976-57-9,14976579,Tavist,Agasten,"Clemastine hydrogen fumarate","Meclastine fumarate",Tavegil,"Clemastine (fumarate)",UNII-19259EGQ3D,UNII19259EGQ3D,CHEBI:3739,Meclopr
odine,Aloginan,Xolamin,19259EGQ3D,"14976-57-9 (FUMARATE)","14976579 (FUMARATE)",Alphamin,Anhistan,C,S1847,1500191,Prestw-306,"Clemastine Fumarate",CLEMASTINE,"Clemastine fumarate"}

> <pdid>

> <targets>
{Histamine Receptor,Autophagy}

> <classes>
{antihistaminic,Neuronal Signaling,Autophagy,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{5281069,6426695}

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
CCI_2022

> <id>
31960

> <plate>
HYCPK24635

> <well>
N16

> <supplier_cmpd_name>
Penicillamine

> <ctcr_id>
4015

> <supplier_cmpd_id>
HY-B0300

> <smiles>
CC(C)(S)[C@H](N)C(O)=O

> <pd_targets>
{DAPE,ALDH1A1,CYP1A2,FFP,MAPT,ALD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Oxidoreductase,"Cytochrome P450",Transferase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Biological oxidations","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmissio
n","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Post NMDA receptor activation events","Aromatic amines can be 
N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{L-Penicillamine,LPenicillamine,1113-41-3,1113413,3-Mercapto-L-valine,3MercaptoLvaline,"Penicillamine L-form","Penicillamine Lform","(R)-2-Amino-3-mercapto-3-methylbutanoic acid","(R)2Amino3mercapto3m
ethylbutanoic acid",L-(+)-beta-Mercaptovaline,L(+)betaMercaptovaline,3-sulfanyl-L-valine,3sulfanylLvaline,"(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid","(2R)2amino3methyl3sulfanylbutanoic acid",UNII
-NO1YIB7OIG,UNIINO1YIB7OIG,3,3-Dimethyl-L,3DimethylL,T0983,T0983L,Prestw-1477,Artamine,DL-Penicillamine,Penicillamine}

> <pdid>
PD001813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92863,6926436}

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
   -0.5529  -10.3163    0.0000 C   0  0
    0.0576   -8.9462    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7533   -0.1515    0.0000 N   0  0
   -5.1808    0.3090    0.0000 C   0  0
   -3.4388   -1.6182    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8174  -11.3750    0.0000 N   0  3
    0.3254  -11.5292    0.0000 O   0  5
    2.6966  -12.5904    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  2  0
 17  9  1  0
  3 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
CCI_2022

> <id>
31961

> <plate>
HYCPK24640

> <well>
O6

> <supplier_cmpd_name>
Nizatidine

> <ctcr_id>
6396

> <supplier_cmpd_id>
HY-B0310

> <smiles>
CNC(/NCCSCc1csc(CN(C)C)n1)=C\[N+]([O-])=O

> <pd_targets>
{ACHE,HRH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Acetylcholine turnover","G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Phospholipid metabolism","Leishmania infection","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Synthesis
 of PC","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HRH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{nizatidine,76963-41-2,76963412,Axid,Acinon,Zanizal,Nizax,LY-139037,LY139037,Niaztidine,Nizatidinum,Nizatidina,Nizatidine-d3,Nizatidined3,ZE-101,ZE101,ZL-101,ZL101,SMR000466384,"Acinon (TN)","Axid (TN
)",CHEBI:7601,MFCD00865660,NCGC00016934-01,NCGC0001693401,CAS-76963-41-2,CAS76963412,Prestwick2_000921,Prestwick2000921,Prestwick2-000921,"Prestwick2 000921",SCHEMBL769,SAM001246752,1505985,CPD0004663
84,NIZATIDINE}

> <pdid>
PD003067

> <targets>
{}

> <classes>
{"H2 antagonist",antiulcer}

> <pubchem_cids>
{3033637}

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2704   -2.2385    0.0000 N   0  0
   -0.0294   -2.9873    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
CCI_2022

> <id>
31962

> <plate>
HYCPK24638

> <well>
C21

> <supplier_cmpd_name>
Carbidopa

> <ctcr_id>
4242

> <supplier_cmpd_id>
HY-B0311

> <smiles>
CC(Cc1ccc(O)c(O)c1)(NN)C(O)=O

> <pd_targets>
{KDM4E,ALDH1A1,FFP,MAPK1,HSD17B10,HPGD,CYP3A4,LMNA,MAPT,ALD,REP,THPO,ALOX15,POLB,TDP1,CYP1A2,LCK,FYN,DDC,HIF1A,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other nuclear protein","Other cytosolic protein","Unclassified protein",Eraser,Oxidoreductase,Transferase,Kinase,"Cytochrome P450",Hydrolase,Lyase,"Lysine demethylase",
"Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 1","Jumonji domain-containing","CMGC protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 1A","TK protein kinas
e group","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Transcription fac
tor","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Cytochrome P450","Anti-infective targets","Catalytic receptors","Carboxylases and
 decarboxylases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP3 family","Viral protein targets",Lipoxygenases,"CYP1 family","Receptor 
kinases",Decarboxylases,"Mitogen-activated protein kinases (MAP kinases)","Coronavirus (CoV) proteins","TK: Tyrosine kinase","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family",Atypic
al,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle","Neuronal System",Disease,Hemostasis,"DNA Repair","Biological oxidations","Innate Immune System","Metabolism of amino acids and derivatives","Metabolism of lip
ids",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Platelet activation","signaling and aggregation","Base Excision Repair","DNA Double-Strand Break Repair","Phase I - Functiona
lization of compounds","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Neurotransmitter receptors and postsy
naptic signal transmission","SARS-CoV Infections","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","Nonhomologous End-Joining (NHEJ)","HIV Infection","Metabolism of amin
e-derived hormones","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events"
,"SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","Host Interacti
ons of HIV factors","Catecholamine biosynthesis","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Mitotic Anaphase","Post NMDA receptor act
ivation events","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair",Xenobiotics,"The role of Nef in HIV-1 replication and d
isease pathogenesis","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-2 genome","Bi
osynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nef-mediates down modulation of cell surface receptors by recruiting them to 
clathrin adapters","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Nef Mediated CD4 Down-regulation","ERK/MAPK t
argets","ERKs are inactivated","Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia
","Generic Transcription Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expr
ession and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{DDC}

> <broad_moa>
{"aromatic L-amino acid decarboxylase inhibitor"}

> <synonyms>
{dl-Carbidopa,dlCarbidopa,302-53-4,302534,"3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid","3(3,4dihydroxyphenyl)2hydrazinyl2methylpropanoic acid","D,L CARBIDOPA","Carbidopa, dl-","Carbid
opa, dl","Carbidopa (monohydrate)",alpha-Methylhydrazinodopa,alphaMethylhydrazinodopa,"Carbidopa, dl- anhydrous","Carbidopa, dl anhydrous","Carbidopa anhydrous, DL-","Carbidopa anhydrous, DL","Carbido
pa DL-form (MI","Carbidopa DLform (MI",T2148,1502150,"Carbidopa Hydrate",CARBIDOPA}

> <pdid>
PD001371

> <targets>
{}

> <classes>
{"decarboxylase inhibitor",antiparkinsonism}

> <pubchem_cids>
{2563}

$$$$
CCI_2022
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <name>
CCI_2022

> <id>
31963

> <plate>
HYCPK24644

> <well>
H16

> <supplier_cmpd_name>
Hydroxyurea

> <ctcr_id>
6915

> <supplier_cmpd_id>
HY-B0313

> <smiles>
NC(=O)NO

> <pd_targets>
{PMP22,BLM,CA2,LMNA,NFKB1,CYP3A4,CA9,CA5A,RRM2,RRM1,RRM2B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Other cytosolic protein",Lyase,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Cytochrome P450","1.17.4.1 Ribonucleoside-diphosphate reductases","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair","Transport of small molecules","Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli","Nervous system development","DNA Double-Strand Br
eak Repair","O2/CO2 exchange in erythrocytes",Mitotic,"Cytokine Signaling in Immune system","Metabolism of lipids","Cellular responses to stress","Reversible hydration of carbon dioxide","Metabolism o
f nucleotides","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Signaling by Interleukins
","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphosphates","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Regulation of gene expression by H
ypoxia-inducible Factor","G1/S Transition","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Interleukin-1 signaling","Biosynthesis of maresins","G1/S-Specific Transcription","Homologou
s DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and 
strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Hydroxycarbamide,127-07-1,127071,"127 07 1",N-Hydroxyurea,NHydroxyurea,"N Hydroxyurea",Hydrea,1-HYDROXYUREA,1HYDROXYUREA,"1 HYDROXYUREA",Oxyurea,"Carbamoyl oxime",Biosupressin,Hydroxycarbamine,"Urea,
 hydroxy-","Urea, hydroxy",Onco-carbide,Oncocarbide,"Onco carbide","Carbamohydroxamic acid","Carbamohydroximic acid","Carbamyl hydroxamate",Hydura,Litalir,T0676,32065,NSC32065,1500344,"NSC 32065
NSC 32065",Hydroxyurea,HYDROXYUREA}

> <pdid>
PD002298

> <targets>
{Apoptosis,Autophagy,DNA/RNA Synthesis,HIV}

> <classes>
{antineoplastic,inhibits ribonucleoside diphosphate reductase,Ribonucleoside diphosphate reductase inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3657}

$$$$
CCI_2022
  SciTegic11012413012D

 19 11  0  0  0  0            999 V2000
   31.7999    0.3750    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 Mg  0  0
    3.8007    0.0004    0.0000 O   0  0
    5.1000    0.7500    0.0000 Mg  0  0
    7.6007    0.0004    0.0000 O   0  0
    8.9000    0.7500    0.0000 Mg  0  0
   11.4007    0.0004    0.0000 O   0  0
   12.7000    0.7500    0.0000 Si  0  0
   13.9992    0.0004    0.0000 O   0  0
   16.5007    0.0004    0.0000 O   0  0
   17.7999    0.7500    0.0000 Si  0  0
   19.0992    0.0004    0.0000 O   0  0
   21.6006    0.0004    0.0000 O   0  0
   22.8999    0.7500    0.0000 Si  0  0
   24.1992    0.0004    0.0000 O   0  0
   26.7006    0.0004    0.0000 O   0  0
   27.9999    0.7500    0.0000 Si  0  0
   29.2992    0.0004    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  6  7  2  0
  8  9  2  0
  9 10  2  0
 11 12  2  0
 12 13  2  0
 14 15  2  0
 15 16  2  0
 17 18  2  0
 18 19  2  0
M  END
> <name>
CCI_2022

> <id>
31964

> <plate>
HYCPK24635

> <well>
C12

> <supplier_cmpd_name>
Talc

> <ctcr_id>
6651

> <supplier_cmpd_id>
HY-B0314

> <smiles>
O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{14807-96-6,14807966,pulvistalci,"Magnesium silicate, hydrous",dioxosilane;oxomagnesium;hydrate,MFCD00792903,13376-74-4,13376744,"Talc, particle size: -200 mesh (<75 microm)","Talc, particle size: 200
 mesh (<75 microm)","Talc powder","Talc Nanoparticles","Talc, CP","Talc, -350 mesh","Talc, 350 mesh",Talc,S1900}

> <pdid>
PD055284

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16211421}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0157   -3.6164    0.0000 C   0  0
   -1.8949   -4.8318    0.0000 O   0  0
   -2.6375    0.8602    0.0000 N   0  3
   -3.7540   -0.1415    0.0000 O   0  5
   -2.9472    2.3279    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2  10   1  11  -1
M  END
> <name>
CCI_2022

> <id>
31965

> <plate>
HYCPK24644

> <well>
H14

> <supplier_cmpd_name>
Metronidazole

> <ctcr_id>
2665

> <supplier_cmpd_id>
HY-B0318

> <smiles>
Cc1ncc(n1CCO)[N+]([O-])=O

> <pd_targets>
{LMNA,ALDH1A1,THRB,MAPK1,TSHR,RDXA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Membrane receptor",Oxidoreductase,"Nuclear receptor",Kinase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Protei
n Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","CMGC protein kinase group","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group A member 2",
"CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1A. Thyroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormon
e receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins","Immune System",Disease,Mitotic,"Biological oxidations","Post-translational protein modification","Innate Immune System","Infectious disease","M Phase
","Phase I - Functionalization of compounds",SUMOylation,"Toll-like Receptor Cascades","Leishmania infection","Mitotic Metaphase and Anaphase","Ethanol oxidation","SUMO E3 ligases SUMOylate target pro
teins","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Mitotic Anaphase","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","Anti-in
flammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear
 Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP2C9,CYP3A4}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{metronidazole,443-48-1,443481,Flagyl,Metronidazol,2-Methyl-5-nitroimidazole-1-ethanol,2Methyl5nitroimidazole1ethanol,Anagiardil,Trichazol,MetroGel,"Bayer 5360",Gineflavir,Meronidal,Metronidaz,Novonid
azol,Trichopol,Trivazol,Danizol,Mexibol,Vagilen,Clont,2-(2-Methyl-5-nitro-1H-imi,2(2Methyl5nitro1Himi,T1079,SAM001247010,1500412,Prestw-81,Metronidazole,CPD000058175,METRONIDAZOLE}

> <pdid>
PD001853

> <targets>
{Antibiotic,Apoptosis,Bacterial,Parasite}

> <classes>
{antiprotozoal,Anti-infection,Apoptosis}

> <pubchem_cids>
{4173}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -5.1966   -3.0054    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 O   0  0
   -5.1916   -6.0066    0.0000 Na  0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0939    0.7637    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   11.6971   -0.7274    0.0000 C   0  0
   12.9987   -1.4729    0.0000 O   0  0
   13.0039   -2.9729    0.0000 C   0  0
   11.7075   -3.7273    0.0000 C   0  0
   10.4059   -2.9818    0.0000 C   0  0
    9.1094   -3.7363    0.0000 O   0  0
   10.4007   -1.4818    0.0000 C   0  0
   14.3047   -3.7215    0.0000 C   0  0
   15.6025   -2.9692    0.0000 O   0  0
   14.3078   -5.2223    0.0000 O   0  0
   15.6079   -5.9705    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  5  1  0
 15  9  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 22  1  0
 32 26  2  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
31966

> <plate>
HYCPK24643

> <well>
B11

> <supplier_cmpd_name>
Cromolyn (sodium)

> <ctcr_id>
15510

> <supplier_cmpd_id>
HY-B0320A

> <smiles>
OC(COc1cccc2OC(=CC(=O)c12)C(=O)O[Na])COc3cccc4OC(=CC(=O)c34)C(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Disodium Cromoglycate",FPL-670,HY-B0320A,"Cromolyn (sodium)","Cromolyn (sodium)"}

> <pdid>

> <targets>
{Calcium Channel,GSK-3}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    6.3982    2.6148    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  3
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6016    7.4994    0.0000 N   0  0
   -1.3018    8.2481    0.0000 C   0  0
   -3.8996    8.2512    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
M  CHG  2   1  -1  11   1
M  END
> <name>
CCI_2022

> <id>
31967

> <plate>
HYCPK24636

> <well>
B9

> <supplier_cmpd_name>
Crystal Violet

> <ctcr_id>
5974

> <supplier_cmpd_id>
HY-B0324A

> <smiles>
[Cl-].CN(C)c1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"crystal violet (basic violet 3)","Crystal violet","gentian violet",548-62-9,548629,"Basic violet 3","Hexamethylpararosaniline chloride","Aniline Violet","methylrosanilinium chloride","Methyl Violet 
10B","Methylrosaniline chloride","Hexamethyl V",1500315,"GENTIAN VIOLET"}

> <pdid>

> <targets>
{}

> <classes>
{anthelmintic,antibacterial}

> <pubchem_cids>
{23424024,11057}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
31968

> <plate>
HYCPK24635

> <well>
C10

> <supplier_cmpd_name>
Phenindione

> <ctcr_id>
1662

> <supplier_cmpd_id>
HY-B0325

> <smiles>
O=C1C(c2ccccc2)C(=O)c3ccccc13

> <pd_targets>
{MAPT,TP53,CYP3A4,NS1,FTL,MAPK1,CYP1A2,LMNA,TGR,ALOX5,VKORC1}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Cytochrome P450",Kinase,Oxidoreductase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome 
P450 family 1","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 1A1","CMGC protein kinase ER
K1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.-.-.- Oxidoreductases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family",Lipoxygenases,"Mitogen-act
ivated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Metabolism,"Vesicle-mediated transport","Immune System","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Metabolism of lipids","Membrane Trafficking","
Innate Immune System","Biological oxidations",Mitotic,"Metabolism of vitamins and cofactors","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Biosynthes
is of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","M Phase","Metabolism of fat-soluble vit
amins","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 
(TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Metabolism of vitamin K","Post NMDA receptor activation events","p53
-Dependent G1 DNA Damage Response","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream o
f NMDARs","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of DPAn-3-derived 13-series resolvins","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformatio
n","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{VKORC1}

> <broad_moa>
{"vitamin K antagonist"}

> <synonyms>
{phenindione,83-12-5,83125,"2-Phenyl-1,3-indandione","2Phenyl1,3indandione","2-Phenyl-1H-indene-1,3(2H)-dione","2Phenyl1Hindene1,3(2H)dione",Rectadione,Dindevan,Phenylindanedione,Phenylindione,Athromb
on,Diophindane,Emandione,Fenhydren,Phenhydren,Phenillin,Phenyline,Theradione,Danedion,Fenilin,Hedulin,P,T0514,1500477,Prestw-538,PHENINDIONE,Phenindione}

> <pdid>
PD001807

> <targets>
{Others}

> <classes>
{anticoagulant,Others}

> <pubchem_cids>
{4760}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.7996   -1.4883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
31969

> <plate>
HYCPK24635

> <well>
C8

> <supplier_cmpd_name>
Alibendol

> <ctcr_id>
964

> <supplier_cmpd_id>
HY-B0326

> <smiles>
COc1cc(CC=C)cc(c1O)C(=O)NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antispasmodic}

> <synonyms>
{Alibendol,26750-81-2,26750812,UNII-A8CO1VZK2Z,UNIIA8CO1VZK2Z,2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide,2hydroxyN(2hydroxyethyl)3methoxy5prop2enylbenzamide,A8CO1VZK2Z,"Benzamide, 2
-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)-","Benzamide, 2hydroxyN(2hydroxyethyl)3methoxy5(2propenyl)",5-Allyl-N-(2-hydroxyethyl)-3-methoxysalicylamide,5AllylN(2hydroxyethyl)3methoxysalicyla
mide,5-allyl-2-hydroxy-,5allyl2hydroxy,T6375,S1928}

> <pdid>
PD011067

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71916}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 Cl  0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9015    0.7475    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
31970

> <plate>
HYCPK24637

> <well>
A5

> <supplier_cmpd_name>
Irsogladine

> <ctcr_id>
1378

> <supplier_cmpd_id>
HY-B0327

> <smiles>
Nc1nc(N)nc(n1)c2cc(Cl)ccc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PDE4A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Irsogladine,57381-26-7,57381267,"57381 26 7",dicloguamine,"6-(2,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine","6(2,5Dichlorophenyl)1,3,5triazine2,4diamine","6 (2,5 Dichlorophenyl) 1,3,5 triazine 2,4 
diamine","Irsogladine (INN)",1,3,5-Triazine,5Triazine,S1929}

> <pdid>
PD011066

> <targets>
{PDE,Others,AChR,mAChR,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3752}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
31971

> <plate>
HYCPK24641

> <well>
B12

> <supplier_cmpd_name>
Isoniazid

> <ctcr_id>
2919

> <supplier_cmpd_id>
HY-B0329

> <smiles>
NNC(=O)c1ccncc1

> <pd_targets>
{FOLA,CYP3A4,CYP2D6,CYP1A2,MPO,CYP2C19,MYMA,FFP,CYP2A6,RORC,INHA,KATG}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Oxidoreductase,"Cytochrome P450",Transferase,"Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2A","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2A6","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","1.-.-.- Oxidoreductases","Nuclear hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)",Disease,"Metabolism of lipids","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription","Infectious disease","Bios
ynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ROS and RNS production in phagocytes","Generic Transcription Pathway","Infection with Mycobacterium t
uberculosis","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Events associated with phagocytolytic activity of PMN cells","Transcriptional regulation by RUNX3","Late
nt infection - Other responses of Mtb to phagocytosis","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Tolerance of reactive oxygen produced by macrophages
","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP1A2,CYP2C19,CYP2C8,CYP2E1,CYP3A4}

> <broad_moa>
{"FABI inhibitor"}

> <synonyms>
{54-85-3,54853,"Isonicotinic acid hydrazide",Isonicotinohydrazide,pyridine-4-carbohydrazide,pyridine4carbohydrazide,Isoniazide,Nydrazid,Rimifon,"Isonicotinic hydrazide",Laniazid,Isonicotinylhydrazine,
Andrazide,Cotinazin,Dinacrin,Hydrazid,Neoteben,Nicizina,Nicotibina,T0972,SAM002554904,1500355,Prestw-161,Isoniazid,CPD000059082,ISONIAZID}

> <pdid>
PD001926

> <targets>
{Antibiotic,Autophagy,Bacterial,Mitophagy}

> <classes>
{tuberculostatic,antibacterial,Anti-infection,Autophagy}

> <pubchem_cids>
{3767}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    0.3296   -1.9396    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -2.0931    1.6049    0.0000 C   0  0
   -0.8796    2.4866    0.0000 C   0  0
   -0.6449    3.9681    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -0.3296   -1.9396    0.0000 O   0  0
   -2.2393   -0.8534    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    2.9538    2.3210    0.0000 O   0  0
    3.7533   -0.1515    0.0000 O   0  0
    5.1808    0.3091    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  5  1  0
  8  9  2  0
  6 10  1  0
 10  2  1  0
 10 11  2  0
 10 12  2  0
  4 13  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
31972

> <plate>
HYCPK24636

> <well>
C20

> <supplier_cmpd_name>
Sulbactam (sodium)

> <ctcr_id>
14482

> <supplier_cmpd_id>
HY-B0334A

> <smiles>
CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CP45899 (sodium)",HY-B0334A,"Sulbactam (sodium)","Sulbactam (sodium)"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.4523   -0.4348    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.1651    1.2500    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
    1.7713   -2.1535    0.0000 C   0  0
    3.2417   -2.4501    0.0000 C   0  0
    3.7200   -3.8718    0.0000 C   0  0
    2.7279   -4.9969    0.0000 C   0  0
    1.2576   -4.7003    0.0000 C   0  0
    0.7792   -3.2786    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
31973

> <plate>
HYCPK24644

> <well>
I17

> <supplier_cmpd_name>
Primidone

> <ctcr_id>
4168

> <supplier_cmpd_id>
HY-B0339

> <smiles>
CCC1(C(=O)NCNC1=O)c2ccccc2

> <pd_targets>
{KMT2A,MEN1,APEX1,POLB,CYP1A2,TRPM3,TSHR,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,G
ABRP,GABRQ,CHRNA4,CHRNA7,GRIA2,GRIK2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Membrane receptor","Ion channel",Reader,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel","Ligand-gated ion cha
nnel",Bromodomain,"Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","GABA-A receptor","Nicotinic acetylcholine receptor","Ionotropic glutamate receptor","Cyt
ochrome P450 family 1A","Glycohormone receptor","Nicotinic acetylcholine receptor alpha subunit","AMPA receptor","Kainate receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","CYP1 family","Transient Receptor Potential channels","Glycop
rotein hormone receptors","GABA<sub>A</sub> receptors","Nicotinic acetylcholine receptors","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Transport of small molecules",Disease,"Neuronal System","Base Excision Repair","Biological oxidations","Ion channel transport","Infectious disease","Transmission across Chemi
cal Synapses","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Stimuli-sensing channels","Leishmania infection","Neurotransmitter receptors and postsynaptic signal t
ransmission","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","TRP channels","Leishmania parasite growth and survival","GAB
A receptor activation","Acetylcholine binding and downstream events","Activation of NMDA receptors and postsynaptic events","Activation of kainate receptors upon glutamate binding","PCNA-Dependent Lon
g Patch Base Excision Repair",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Postsynaptic nicotinic acetylcholine receptors","Post NMDA receptor activation events","
Ionotropic activity of kainate receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Highly calcium permeable postsyn
aptic nicotinic acetylcholine receptors","Long-term potentiation","Activation of Ca-permeable Kainate Receptor"}

> <broad_targets>
{CHRNA4,CHRNA7,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIA2,GRIK2,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{primidone,125-33-7,125337,Primaclone,Mysoline,2-Deoxyphenobarbital,2Deoxyphenobarbital,Lepimidin,Liskantin,Mylepsinum,Lepsiral,Misodine,Mizodin,Mylepsin,Neurosyn,Primidon,Sertan,2-Desoxyphenobarbital
,2Desoxyphenobarbital,Hexadiona,Majsolin,Milepsin,Misolyne,Prilepsin,Primakton,Primoline,Pryso,T0024,SAM002554925,1500501,Prestw-933,Primidone,CPD000058501,PRIMIDONE}

> <pdid>
PD001787

> <targets>
{Sodium Channel}

> <classes>
{anticonvulsant,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{4909}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 N   0  0
    3.9571   -5.3730    0.0000 C   0  0
    4.9646   -6.4842    0.0000 C   0  0
    4.2192   -7.7859    0.0000 C   0  0
    2.7509   -7.4791    0.0000 C   0  0
    1.6337   -8.4801    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
31974

> <plate>
HYCPK24641

> <well>
K20

> <supplier_cmpd_name>
Nefiracetam

> <ctcr_id>
3469

> <supplier_cmpd_id>
HY-B0340

> <smiles>
Cc1cccc(C)c1NC(=O)CN2CCCC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor agonist","benzodiazepine receptor agonist"}

> <synonyms>
{Nefiracetam,77191-36-7,77191367,"N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide","N(2,6dimethylphenyl)2(2oxopyrrolidin1yl)acetamide",Translon,"DM 9384",Motiva,DM-9384,DM9384,UNII-1JK12GX30N
,UNII1JK12GX30N,"1-Pyrrolidineacetamide, N-(2,6-dimethylphenyl)-2-oxo-","1Pyrrolidineacetamide, N(2,6dimethylphenyl)2oxo","N-(2,6-Dimethylphenyl)-2-oxo-1-pyrrolidineacetamide","N(2,6Dimethylphenyl)2ox
o1pyrrolidineacetamide",DZL,T0169,S1969}

> <pdid>
PD002742

> <targets>
{GABA Receptor}

> <classes>
{Neuronal Signaling,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{71157}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
31975

> <plate>
HYCPK24635

> <well>
A20

> <supplier_cmpd_name>
Meglumine

> <ctcr_id>
1730

> <supplier_cmpd_id>
HY-B0342

> <smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{excipient}

> <synonyms>
{SR-05000001446-1,SR050000014461,BRD-K28595280-001-01-1,BRDK28595280001011,meglumine,N-Methyl-D-glucamine,NMethylDglucamine,6284-40-8,6284408,N-Methylglucamine,NMethylglucamine,Meglumin,1-Deoxy-1-(met
hylamino)-D-glucitol,1Deoxy1(methylamino)Dglucitol,Meglumina,1-Deoxy-1-methylaminosorbitol,1Deoxy1methylaminosorbitol,"D-Glucitol, 1-deoxy-1-(methylamino)-","DGlucitol, 1deoxy1(methylamino)",(2R,3R,4R
,5S)-6-(Methy,5S)6(Methy,T0503,S1974,Prestw-884,Meglumine}

> <pdid>
PD002530

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8567}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
   -0.0149   -7.4903    0.0000 C   0  0
    1.2805   -8.2466    0.0000 O   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 S   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 23 14  1  0
M  END
> <name>
CCI_2022

> <id>
31976

> <plate>
HYCPK24635

> <well>
D16

> <supplier_cmpd_name>
Liranaftate

> <ctcr_id>
3045

> <supplier_cmpd_id>
HY-B0348

> <smiles>
COc1cccc(n1)N(C)C(=S)Oc2ccc3CCCCc3c2

> <pd_targets>
{LMNA,RORC,ERG1}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor",Enzyme,"Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor
 subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX
3","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"fungal squalene epoxidase inhibitor"}

> <synonyms>
{Liranaftate,88678-31-3,88678313,Piritetrate,M-732,M732,UNII-5253IGO5X3,UNII5253IGO5X3,Piritetrate;M-732,Piritetrate;M732,5253IGO5X3,NCGC00164601-01,NCGC0016460101,Liranaftato,Liranaftatum,DSSTox_CID_
26470,DSSToxCID26470,DSSTox-CID-26470,"DSSTox CID 26470",DSSTox_RID_81642,DSSToxRID81642,DSSTox-RID-81642,"DSSTox RID 81642",DSSTox_GSID_46470,DSSToxGSID46470,DSSTox-GSID-46470,"DSSTox GSID 46470","Li
ranaftate (INN)",C18H20N2O2S,"Liranaftatum (INN-Latin)","Liranaftatum (INNLatin)",Lira,T1497,Prestw-1140}

> <pdid>
PD012188

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{3936}

$$$$
CCI_2022
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
M  END
> <name>
CCI_2022

> <id>
31977

> <plate>
HYCPK24641

> <well>
N22

> <supplier_cmpd_name>
Taurine

> <ctcr_id>
4280

> <supplier_cmpd_id>
HY-B0351

> <smiles>
NCC[S](O)(=O)=O

> <pd_targets>
{LMNA,BLM,GLRA1,GRIN2B,GLRA2,GLRA3,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GABBR1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel","Membrane receptor",Protease,"Ligand-gated ion channel","Family C G protein-coupled receptor","Cysteine protease","Glycine receptor","Ionotropic glutamate
 receptor","GABA-A receptor","Small molecule receptor (family C GPCR)","Cysteine protease CA clan","NMDA receptor","Neurotransmitter receptor (family C GPCR)","Cysteine protease C1A family","GABA-B re
ceptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","G protein-coupled receptors","Glycine receptors","Ionotropic glutamate receptors","GABA<sub>B</sub> receptors"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Neuronal System",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","M Phase","Homology Directed Repair","Neurotransmitter receptors and posts
ynaptic signal transmission","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","GABA
 receptor activation","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","GABA B receptor activation","Nuclear Envelope (NE) Reassembly","Homologous
 DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of GABAB receptors","Initiation of Nuclear Envelope (NE) Reformation","
Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation upon Ca2+ influx through NMDA receptor","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{"taurine zwitterion","aminoetylsulphonic acid","ethylaminesulphonic acid",2-ammonioethanesulfonate,2ammonioethanesulfonate,2-azaniumylethane-1-sulfonate,2azaniumylethane1sulfonate,CHEBI:507393,SBB061
255,AKOS025117017,ST51047292,taurine,"2-aminoethanesulfonic acid","2aminoethanesulfonic acid",107-35-7,107357,L-Taurine,LTaurine,Ethanesulfoni,T0022,1505463,Taurine,TAURINE}

> <pdid>
PD000392

> <targets>
{Autophagy,Endogenous Metabolite}

> <classes>
{GABA agonist,neuroprotectant,inhibitory neurotransmitter,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4068592,1123}

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    4.9852    2.6764    0.0000 C   0  0
    3.8856    1.6562    0.0000 N   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
31978

> <plate>
HYCPK24640

> <well>
M18

> <supplier_cmpd_name>
Mirtazapine

> <ctcr_id>
2914

> <supplier_cmpd_id>
HY-B0352

> <smiles>
CN1CCN2C(C1)c3ccccc3Cc4cccnc24

> <pd_targets>
{ADRA2A,HTR2A,DRD2,HTR2C,HTR7,CYP2C19,CYP2D6,ADRA2C,HTR1A,SLC6A2,TSHR,CYP2C9,ADRA2B,ADRA1A,ADRA1B,ADRA1D,HRH1,CYP1A2,DRD3,HTR3A,OPRK1,AMPC,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","Ligand-gated ion channel",Hydrolase,"Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","5HT3 receptor","Monoamine receptor","Cytochrome P450 f
amily 2C","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Glycohormone receptor","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Adrenergic receptor","Se
rotonin receptor","Dopamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Histamine receptor","Cytochrome P450 1A1","Opioid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels",Adrenoceptors,"5-Hydroxytryptamine receptors","Dopamine receptors","CYP2 family: drug meta
bolising subset","Glycoprotein hormone receptors","Histamine receptors","CYP1 family","5-HT<sub>3</sub> receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System","Gene expression (Transcription)","Signaling by GPCR","Infectious disease","Biological oxidations","Transmission across Chemical Synapses","
RNA Polymerase II Transcription","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Tran
scription Pathway","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Amine ligand-b
inding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"MECP2 regulates neuronal receptors and channels",Adrenoceptors,"Serotonin receptors","Dopamine recep
tors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Histamine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,HTR2A,HTR2C}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{mirtazapine,85650-52-8,85650528,Remeron,61337-67-5,61337675,Mepirzepine,Remergil,Zispin,Remergon,Mirtazepine,Rexer,6-Azamianserin,6Azamianserin,"Remeron SolTab",Mepirzapin,Mirtazipine,Promyrtil,Norse
t,"ORG 3770",Mirtazapina,Avanza,Mirtazapinum,"Mirtazapinum (INN-Latin)","Mirtazapinum (INNLatin)",Mi,T0137,SAM001246659,Prestw-1144,Mirtazapine,CPD000466347}

> <pdid>
PD000124

> <targets>
{5-HT Receptor,Adrenergic Receptor,Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{4205}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 Cl  0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 S   0  0
    1.3164    2.2191    0.0000 O   0  0
   -1.3163    2.2193    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
31979

> <plate>
HYCPK24641

> <well>
M20

> <supplier_cmpd_name>
Chlormezanone

> <ctcr_id>
6659

> <supplier_cmpd_id>
HY-B0353

> <smiles>
CN1C(c2ccc(Cl)cc2)[S](=O)(=O)CCC1=O

> <pd_targets>
{THRB,APEX1,PMP22,LMNA,TSPO}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Membrane receptor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group 
A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Mitochondrial-associated proteins","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Metabolism of proteins","DNA Repair","Developmental Biology","Cell Cycle",Metabolism,"Post-translational protein modification","Base Excision Repair","Nervous system development",Mitotic,"Metabolism
 of lipids",SUMOylation,"Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Metabolism of steroids","SUMO E3 ligases SUMOylate target pr
oteins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","Metabolism of steroid hormones","SUMOylation of intracellular receptors","PCNA-
Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Pregnenolone biosynthesis","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GABRA1}

> <broad_moa>
{"GABA receptor modulator"}

> <synonyms>
{chlormezanone,80-77-3,80773,Chlormethazanone,Trancopal,Chlormethazone,Chlormezanon,Clormetazanone,Clormetazon,Phenarol,dl-Chlormezanone,dlChlormezanone,Clorilax,Miorilax,Myolespen,Rilansyl,Rilaquil,R
ilassol,Supotran,Trancote,Alinam,Banabin,Bisina,Tanafol,Rexan,Rilax,T0715,2300062,Prestw-336,Chlormezanone,CHLORMEZANONE}

> <pdid>
PD000086

> <targets>
{GABA Receptor}

> <classes>
{anxiolytic,muscle relaxant,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{2717}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.6005    1.5054    0.0000 O   0  0
    3.8995    0.7554    0.0000 C   0  0
    5.1983    1.5058    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
   11.6975   -3.7386    0.0000 Cl  0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8004   -2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 16 11  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
31980

> <plate>
HYCPK24638

> <well>
E5

> <supplier_cmpd_name>
Rebamipide

> <ctcr_id>
5683

> <supplier_cmpd_id>
HY-B0360

> <smiles>
OC(=O)C(CC1=CC(=O)Nc2ccccc12)NC(=O)c3ccc(Cl)cc3

> <pd_targets>
{CCKAR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cholecystokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Cholecystokinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{FPR1}

> <broad_moa>
{"free radical scavenger"}

> <synonyms>
{90098-04-7,90098047,"90098 04 7",Proamipide,Mucosta,111911-87-6,111911876,"111911 87 6",OPC-12759,OPC12759,"OPC 12759","Rebamipide hydrate",Pramipide,"2-(4-chlorobenzamido)-3-(2-oxo-1,2-dihydroquinol
in-4-yl)propanoic acid","2(4chlorobenzamido)3(2oxo1,2dihydroquinolin4yl)propanoic acid","2 (4 chlorobenzamido) 3 (2 oxo 1,2 dihydroquinolin 4 yl)propanoic acid","2-((4-chlorobenzoyl)amino)-3-(2-oxo-1H
-quinolin-4-yl)propanoic acid","2((4chlorobenzoyl)amino)3(2oxo1Hquinolin4yl)propanoic acid","2 ((4 chlorobenzoyl)amino) 3 (2 oxo 1H quinolin 4 yl)propanoic acid",2-(4-C,2(4C,"2 (4 C",T1562,1505310,Pre
stw-1166,Rebamipide,REBAMIPIDE}

> <pdid>
PD000950

> <targets>
{COX,Prostaglandin Receptor}

> <classes>
{antioxidant,antiulcer,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{5042}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    7.6894   -1.5062    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
31981

> <plate>
HYCPK24636

> <well>
I20

> <supplier_cmpd_name>
Dyclonine (hydrochloride)

> <ctcr_id>
16014

> <supplier_cmpd_id>
HY-B0364A

> <smiles>
Cl.CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dyclocaine hydrochloride",HY-B0364A,"Dyclonine (hydrochloride)","Dyclonine (hydrochloride)"}

> <pdid>
PD009873

> <targets>
{Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 Cl  0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11  6  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 12 14  2  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
31982

> <plate>
HYCPK24638

> <well>
E7

> <supplier_cmpd_name>
Lornoxicam

> <ctcr_id>
2613

> <supplier_cmpd_id>
HY-B0367

> <smiles>
CN1C(=C(O)c2sc(Cl)cc2[S]1(=O)=O)C(=O)Nc3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Lornoxicam,70374-39-9,70374399,Chlortenoxicam,Xefocam,Xefo,Lornoxicamum,Lorcam,"Lornoxicamum (INN-Latin)","Lornoxicamum (INNLatin)",Taigalor,Acabel,Safem,Telos,"Ro 13-9297","Ro 139297","Lorcam (TN)",
CLTX,"Lornoxicam (Xefo)",UNII-ER09126G7A,UNIIER09126G7A,"CCRIS 8589",CHEBI:31783,ER09126G7A,Lornoxicam-d4,Lornoxicamd4,M,T1468,S2047}

> <pdid>
PD001700

> <targets>
{Others,COX,Endogenous Metabolite}

> <classes>
{Neuronal Signaling,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54690031}

$$$$
CCI_2022
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 C   0  0
   10.3023   -2.2649    0.0000 O   0  0
   10.3023   -3.7649    0.0000 C   0  0
    9.0030   -4.5145    0.0000 O   0  0
   11.6023   -4.5149    0.0000 C   0  0
   12.9023   -3.7649    0.0000 C   0  0
   14.2008   -4.5157    0.0000 O   0  0
   12.9037   -2.2641    0.0000 C   0  0
   14.2037   -1.5141    0.0000 C   0  0
   15.5023   -2.2649    0.0000 O   0  0
   14.2051   -0.0141    0.0000 O   0  0
   12.9035   -5.2948    0.0000 C   0  0
   11.6048   -6.0455    0.0000 O   0  0
   14.2026   -6.0446    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
CCI_2022

> <id>
31983

> <plate>
HYCPK24641

> <well>
O20

> <supplier_cmpd_name>
Orphenadrine (citrate)

> <ctcr_id>
287

> <supplier_cmpd_id>
HY-B0369A

> <smiles>
CN(C)CCOC(c1ccccc1)c2ccccc2C.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"N,N-Dimethyl-2-((o-methyl-alpha-phenyl-benzyl)oxy)-ethylamine citrate","ETHYLAMINE, N,N-DIMETHYL-2-((o-METHYL-alpha-PHENYLBENZYL)OXY)-, CITRATE",4724-58-7,"N,N-Dimethyl-2-(o-methyl-alpha-phenylbenzy
loxy)ethylamine citrate","Orphenadrine citrate",4682-36-4,Banflex,Flexon,"Orphenadrine (Citrate)","Orphenadrine dihydrogen citrate",X-Otag,"Orphenadrine citrate salt","Orphenadrine citrate (USP)","Orp
henadrine citrate (Norflex)",CHEBI:7790,Flexoject,C24H31NO8,4596-23-0,NCGC00094745-01,Plenactol,Euflex,Flexor,Tega-Flex,DSSTox_CID_24678,DSSTox_RID_80390,DSSTox_GSID_44678,"Norflex (pharmaceutical)",O
rphenadrinecitrate,CAS-4682-36-4,"EINECS 225-137-5","Norflex (TN)","ORPHENADINE CITRATE","N,N-Dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate (1:1)",MLS000069549,SCHEMBL119470,SPECTRUM
1500447,CHEMBL1200395,DTXSID8044678,HMS502K15,HY-B0369A,HMS1920D10,HMS2091L10,HMS2231J06,HMS3259M21,HMS3370M12,HMS3651A10,HMS3884M22,Pharmakon1600-01500447,Tox21_111323,Tox21_113543,Tox21_301079,CCG-4
0242,NSC757238,AKOS008132385,Tox21_111323_1,MCULE-5864907407,NC00525,NE62567,NSC-757238,NCGC00015771-13,NCGC00094745-02,NCGC00094745-03,NCGC00254980-01,AK117797,AS-74807,SMR000058817,FT-0655842,FT-067
3305,S2054,SW102176-4,EN300-53019,D00774,A826945,SR-01000002975-5,Q27107584,"N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate","(+-)-N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy
)ethylamine citrate",SAM002554918,1500447,"Orphenadrine Citrate",CPD000058817,"ORPHENADRINE CITRATE","Orphenadrine Citrate"}

> <pdid>

> <targets>
{AChR,iGluR}

> <classes>
{antihistaminic,muscle relaxant (skeletal),Neuronal Signaling,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{20846,83823}

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
   12.7985   -0.3712    0.0000 H   0  3
   10.2985   -0.3712    0.0000 Cl  0  5
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
31984

> <plate>
HYCPK24641

> <well>
I21

> <supplier_cmpd_name>
Bromhexine (hydrochloride)

> <ctcr_id>
5914

> <supplier_cmpd_id>
HY-B0372A

> <smiles>
[H+].[Cl-].CN(Cc1cc(Br)cc(Br)c1N)C2CCCCC2

> <pd_targets>
{HTT,CYP3A4,LMNA,RORC,TMPRSS2,ABCB11,SIGMAR1,CYP2D6,SLC6A4}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Transcription factor",Transporter,"Membrane receptor","Cytochrome P450","Nuclear receptor",Protease,"Primary active transporter","Electrochemica
l transporter","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Serine protease","ATP-binding cassette","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P4
50 family 3A","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 3A4","Nuclear hormone receptor su
bfamily 1 group F member 3","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Peptidases and proteinases","ATP-binding cassette transporter family","Sigma receptors","SLC supe
rfamily of solute carriers","CYP3 family","1F. Retinoic acid-related orphans","PA: Serine (S) Peptidases","ABCB subfamily","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter fa
mily","S1: Chymotrypsin","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Cell Cycle",Disease,"Neuronal System","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Infectious disease","Biological oxidations","Tran
smission across Chemical Synapses","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","SARS-CoV Infections","Metabolism of steroids","Phase I - Funct
ionalization of compounds","Neurotransmitter clearance","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3",
"SARS-CoV-1 Infection","Bile acid and bile salt metabolism","Potential therapeutics for SARS","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synaptic cleft","Regulation o
f MECP2 expression and activity","Biosynthesis of maresins","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Attachment and Entry","Synthesis of bile acids and bile salts",Xeno
biotics,"Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Initiation of Nuclear Envelope
 (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{RESTW124,SCHEMBL10704011,"N-Cyclohexyl- N-methyl-(2-amino-3,5-dibrombenzyl)-ammonium-chlorid","NCyclohexyl Nmethyl(2amino3,5dibrombenzyl)ammoniumchlorid","Bromhexine hydrochloride",611-75-6,611756,"B
romhexine HCl",Auxit,"Bromohexine hydrochloride","Bromhexine (hydrochloride)",Broncokin,Viscolyt,2,4-Dibromo-6-((cycloh,4Dibromo6((cycloh,T0828,1503107,Prestw-1246,"BROMHEXINE HYDROCHLORIDE"}

> <pdid>
PD009404

> <targets>
{Autophagy,HIV,SARS-CoV}

> <classes>
{expectorant,Anti-infection,Autophagy}

> <pubchem_cids>
{43833350,5702220}

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
CCI_2022

> <id>
31985

> <plate>
HYCPK24635

> <well>
O5

> <supplier_cmpd_name>
Tiopronin

> <ctcr_id>
3522

> <supplier_cmpd_id>
HY-B0373

> <smiles>
CC(S)C(=O)NCC(O)=O

> <pd_targets>
{ACE,MAPT,TDP1,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein",Protease,Hydrolase,Oxidoreductase,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Neuronal System","DNA Repair",Metabolism,"Cell Cycle","Peptide hormone metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Biological oxida
tions",Mitotic,"Metabolism of Angiotensinogen to Angiotensins","Neurotransmitter receptors and postsynaptic signal transmission","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of comp
ounds","M Phase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Mitotic Metaphase and Anaphase","Post NMDA receptor activation events","Mitotic Anaphase","Activation of AM
PK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chelating agent","reducing agent"}

> <synonyms>
{1953-02-2,1953022,N-(2-Mercaptopropionyl)glycine,N(2Mercaptopropionyl)glycine,Acadione,Captimer,Thiopronine,Mucolysin,Capen,Epatiol,Thiola,Thiosol,"2-(2-sulfanylpropanoylamino)acetic acid","2(2sulfan
ylpropanoylamino)acetic acid","Tiopronin (Thiola)","Glycine, N-(2-mercapto-1-oxopropyl)-","Glycine, N(2mercapto1oxopropyl)","A-MERCAPTOPROPIONYL GL","AMERCAPTOPROPIONYL GL",T1630,S2062,Tiopronin}

> <pdid>
PD000147

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5483}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.4469   -5.2297    0.0000 N   0  0
    2.9152   -5.5365    0.0000 C   0  0
    3.6607   -4.2349    0.0000 C   0  0
    2.6532   -3.1236    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
M  END
> <name>
CCI_2022

> <id>
31986

> <plate>
HYCPK24637

> <well>
M17

> <supplier_cmpd_name>
Moxonidine

> <ctcr_id>
3011

> <supplier_cmpd_id>
HY-B0374

> <smiles>
COc1nc(C)nc(Cl)c1NC2=NCCN2

> <pd_targets>
{PMP22,TDP1,ALOX15,ADRA2C,LMNA,ADRA2B,ADRA2A,NISCH,CHRM1,HTR1A}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A G
PCR)","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors",Lipoxygenases,Adrenoceptors,"Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Metabolism,"Signal Transduction","Cell Cycle","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR",Mitotic,"EG
R2 and SOX10-mediated initiation of Schwann cell myelination","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","M Phase","Biosynthes
is of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Mitotic Anaphase","Biosynthesis of DPAn-
3-derived protectins and resolvins",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"imidazoline receptor agonist"}

> <synonyms>
{MOXONIDINE,75438-57-2,75438572,Norcynt,Nucynt,Cynt,Physiotens,"BE 5895",BDF5895,UNII-CC6X0L40GW,UNIICC6X0L40GW,"BDF 5895",Lomox,"LY 326869",4-chloro-N-imidazolidin-2-ylidene-6-methoxy-2-methylpyrimid
in-5-amine,4chloroNimidazolidin2ylidene6methoxy2methylpyrimidin5amine,CC6X0L40GW,CHEMBL19236,CHEBI:7009,BDF5896,4-Chloro-5-(2-im,4Chloro5(2im,Prestw-1016,Moxonidine}

> <pdid>
PD008988

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4810}

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
   14.1921   -3.3766    0.0000 O   0  0
   11.6915   -3.7599    0.0000 C   0  0
   10.3939   -3.0073    0.0000 C   0  0  2  0  0  0
    9.0934   -3.7547    0.0000 C   0  0
    7.7958   -3.0021    0.0000 C   0  0
    7.7988   -1.5020    0.0000 N   0  0
    9.0994   -0.7547    0.0000 C   0  0  2  0  0  0
   10.3969   -1.5073    0.0000 C   0  0
    9.0993    0.7461    0.0000 C   0  0
    7.8007    1.4969    0.0000 O   0  0
   10.3986    1.4958    0.0000 O   0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.4994    0.7484    0.0000 O   0  0
    5.1988   -1.5013    0.0000 C   0  0  2  0  0  0
    5.1953   -3.0021    0.0000 C   0  0
    3.8942   -3.7503    0.0000 C   0  0
    3.8907   -5.2511    0.0000 C   0  0
    2.5897   -5.9993    0.0000 N   0  0
    2.5862   -7.5001    0.0000 C   0  0
    1.2858   -8.2479    0.0000 N   0  0
    3.8837   -8.2528    0.0000 N   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  1
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 26  1  0
 36 30  2  0
M  END
> <name>
CCI_2022

> <id>
31987

> <plate>
HYCPK24633

> <well>
K20

> <supplier_cmpd_name>
Argatroban (monohydrate)

> <ctcr_id>
15964

> <supplier_cmpd_id>
HY-B0375A

> <smiles>
O.C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3CC(C)CNc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MD-805 (monohydrate)","MCI-9038 (monohydrate)","Argipidine (monohydrate)",HY-B0375A,"Argatroban (monohydrate)","Argatroban (monohydrate)"}

> <pdid>
PD003142

> <targets>
{Thrombin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  6  1  0
 17 11  1  0
M  END
> <name>
CCI_2022

> <id>
31988

> <plate>
HYCPK24636

> <well>
D7

> <supplier_cmpd_name>
Mecarbinate

> <ctcr_id>
5226

> <supplier_cmpd_id>
HY-B0376

> <smiles>
CCOC(=O)c1c(C)n(C)c2ccc(O)cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Tox21_111974_1,Tox211119741,Tox21-111974-1,"Tox21 111974 1",AC-1621,AC1621,Mecarbinate,15574-49-9,15574499,"Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate","Ethyl 5hydroxy1,2dimethyl1Hindole3ca
rboxylate",Dimecarbine,"Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate","Ethyl 5hydroxy1,2dimethylindole3carboxylate",Dimecarbin,"Ethyl 1,2-dimethyl-5-hydroxyindole-3-carboxylate","Ethyl 1,2dimethyl
5hydroxyindole3carboxylate",1H-Indole-3-carboxylic,1HIndole3carboxylic,S2074}

> <pdid>
PD010866

> <targets>
{Others,HCV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{616236}

$$$$
CCI_2022
  SciTegic11012413012D

 37 38  0  0  1  0            999 V2000
   15.4985    1.1230    0.0000 Cl  0  0
    3.8841    3.7529    0.0000 C   0  0
    5.1855    3.0070    0.0000 C   0  0
    5.1912    1.5062    0.0000 O   0  0
    6.4933    0.7599    0.0000 C   0  0
    7.7897    1.5144    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1974    2.9959    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3032   -3.7490    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 32 23  1  0
 32 33  1  0
 33 34  1  0
 34 21  1  0
 34 35  1  6
 35 36  1  0
 35 37  2  0
M  END
> <name>
CCI_2022

> <id>
31989

> <plate>
HYCPK24645

> <well>
J5

> <supplier_cmpd_name>
Moexipril (hydrochloride)

> <ctcr_id>
7172

> <supplier_cmpd_id>
HY-B0378A

> <smiles>
Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3cc(OC)c(OC)cc3C[C@H]2C(O)=O

> <pd_targets>
{ACE}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Metabolism of Angiotensinogen to Angiotensins"}

> <broad_targets>
{ACE,ACE2}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{"MOEXIPRIL HYDROCHLORIDE","Moexipril HCL",82586-52-5,82586525,"SPM 925","Moexipril (hydrochloride)",UNII-Q1UMG3UH45,UNIIQ1UMG3UH45,"CI 925",Q1UMG3UH45,SPM-925,SPM925,RS-10085-197,RS10085197,RS-10085,
RS10085,DSSTox_CID_24267,DSSToxCID24267,DSSTox-CID-24267,"DSSTox CID 24267",DSSTox_RID_80137,DSSToxRID80137,DSSTox-RID-80137,"DSSTox RID 80137",DSSTox_GSID_44267,DSSToxGSID44267,DSSTox-GSID-44267,"DSS
Tox GSID 44267",CAS-82586-52-5,CAS82586525,"Moexipril hydr",S2079,"Moexipril HCl"}

> <pdid>
PD009844

> <targets>
{RAAS,Angiotensin-converting Enzyme (ACE),Apoptosis}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54889,46863994}

$$$$
CCI_2022
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 N   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 N   0  0
  -14.2982    0.7277    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6982    0.3613    0.0000 C   0  0
    7.6982   -1.1387    0.0000 S   0  0
    7.6982   -2.6387    0.0000 O   0  0
    6.3990   -1.8883    0.0000 O   0  0
    8.9975   -1.8883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
CCI_2022

> <id>
31990

> <plate>
HYCPK24633

> <well>
D3

> <supplier_cmpd_name>
Gabexate (mesylate)

> <ctcr_id>
5364

> <supplier_cmpd_id>
HY-B0385

> <smiles>
CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1.C[S](O)(=O)=O

> <pd_targets>
{KLK7,CYP2D6,CYP1A2,PLAT,AOC3,LEF,TPSAB1,KMT2A,MEN1,F10,PLAU,F2,PLG,KLKB1,SLC47A2,HPN,SLC22A2,SLC47A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Protease,"Cytochrome P450",Oxidoreductase,Reader,"Electrochemical transporter","Serine protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Metal
lo protease",Bromodomain,"SLC superfamily of solute carriers","Serine protease PA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Metallo protease MAE clan","SLC47 family of multidrug a
nd toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Serine protease S1A subfamily","Cytochrome P450 2D6","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","Cytochrome P450","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","PA: Serine (S) Peptidases","CYP2 family: drug metabolising subset",
"CYP1 family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","S1: Chymotrypsin","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Extracellular matrix organization",Metabolism,"Signal Transduction",Disease,"Immune System",Hemostasis,"Transport of small molecules","Degradation of the extracellular matrix","Biological oxidations
","Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of hemostasis","Innate Immune System","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport"
,"Phase I - Functionalization of compounds","Signaling by PDGF","Uptake and actions of bacterial toxins","Activation of Matrix Metalloproteinases","Defects of contact activation system (CAS) and kalli
krein/kinin system (KKS)","Neutrophil degranulation","Response to elevated platelet cytosolic Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Signaling by MET","Cyt
ochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Defective factor IX causes hemophilia B","Defective factor VIII causes hemophilia A","Platelet degranulation","Defec
tive factor XII causes hereditary angioedema","MET Receptor Activation","Organic cation/anion/zwitterion transport",Xenobiotics,"Defective F9 variant does not activate FX","Defective F8 cleavage by th
rombin","Organic cation transport","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{PRSS1,TPSAB1}

> <broad_moa>
{"serine protease inhibitor"}

> <synonyms>
{"Gabexate mesylate",56974-61-9,56974619,"Gabexate mesilate","Gabexate (mesylate)","Gabexate monomethanesulfonate",FOY,"Gabexate Methanesulfonate","56974-61-9 (mesylate)","56974619 (mesylate)",CHEMBL1
398351,MFCD00210299,UNII-E3Q07L0649,UNIIE3Q07L0649,NCGC00017121-01,NCGC0001712101,"ethyl 4-((6-guanidino","ethyl 4((6guanidino",T0372,SAM001246730,Prestw-1008,CPD000058918}

> <pdid>
PD013178

> <targets>
{Factor Xa,Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{42080,6604561}

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
   -1.3015    2.2494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 S   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -6.5128    8.2353    0.0000 O   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5031    5.2349    0.0000 C   0  0
   -7.8052    5.9795    0.0000 C   0  0
   -6.4975    3.7349    0.0000 C   0  0
   -7.7992    4.4798    0.0000 C   0  0
   -3.9200    9.7451    0.0000 C   0  0
   -2.6240   10.5004    0.0000 C   0  0
   -5.2218   10.4902    0.0000 C   0  0
   -3.9259   11.2451    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 15 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  7 28  2  0
 28 29  1  0
 29 30  2  0
 30  5  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
CCI_2022

> <id>
31991

> <plate>
HYCPK24636

> <well>
B13

> <supplier_cmpd_name>
Probucol

> <ctcr_id>
1320

> <supplier_cmpd_id>
HY-B0388

> <smiles>
CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C

> <pd_targets>
{ALOX15,MAPT,HPN,ABCA1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Transporter,Oxidoreductase,Protease,"Primary active transporter","Serine protease","ATP-binding cassette","Serine protease PA clan","ABCA subfamily","Serine protease 
S1A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","ATP-binding cassette transporter family",Lipoxygenases,"ABCA subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Disease,"Metabolism of lipids","Transmission across Chemical Synapses","Signaling by Receptor Tyrosine Kinases","Disorders of transmembrane transpor
ters","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by MET","ABC transporter disorders","Biosynthesis of DPA-
derived SPMs","Activation of NMDA receptors and postsynaptic events","MET Receptor Activation","Defective ABCA1 causes TGD","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","Biosyn
thesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{ABCA1,ABCB11,CES1}

> <broad_moa>
{"atherogenesis inhibitor"}

> <synonyms>
{probucol,23288-49-5,23288495,Lorelco,Biphenabid,Bisphenabid,Lurselle,Bisbid,Lesterol,Lursell,DH-581,DH581,Panavir,Probucolum,Sinlestal,"Probucolum (INN-Latin)","Probucolum (INNLatin)","DH 581","Aceto
ne bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole","Acetone bis(3,5ditertbutyl4hydroxyphenyl) mercaptole",4,4'-(Isopropylidenedithio)bi,4'(Isopropylidenedithio)bi,T0254,1501109,Prestw-384,Probucol,
PROBUCOL}

> <pdid>
PD001899

> <targets>
{Virus Protease}

> <classes>
{antihyperlipidemic,Anti-infection}

> <pubchem_cids>
{4912}

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 N   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
M  END
> <name>
CCI_2022

> <id>
31992

> <plate>
HYCPK24633

> <well>
B21

> <supplier_cmpd_name>
Dichlorphenamide

> <ctcr_id>
2246

> <supplier_cmpd_id>
HY-B0397

> <smiles>
N[S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O

> <pd_targets>
{CA12,CA6,CA1,CA2,CA5A,CA5B,CA9,CA4,CA7,CA14,CA15,MTCA2,CA13,MTCA1,NCE103,CYNT,LMNA,1272966,CA3}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Immune System","Transport of small molecules","Cellular responses to external stimuli","Cell Cycle","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","O2/CO2 
exchange in erythrocytes","Cellular responses to stress",Mitotic,"Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","M Phase","Interleu
kin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Mitotic Metaphase and Anaphase","Interleukin-12 signaling","Mitotic Anaphase","Gene and protein expression by JAK-
STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA1,CA12,CA2,CA4,CA7}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW80,dichlorphenamide,Diclofenamide,120-97-8,120978,"4,5-dichlorobenzene-1,3-disulfonamide","4,5dichlorobenzene1,3disulfonamide",Dichlofenamide,Dichlorophenamide,Daranide,Antidrasi,Dichlorphenamid
,Glauconide,Glaucol,Oratrol,"1,3-Benzenedisulfonamide, 4,5-dichloro-","1,3Benzenedisulfonamide, 4,5dichloro",Diclofenamida,Diclofenamidu,T6469,Prestw-809,Dichlorphenamide}

> <pdid>
PD009781

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{3038}

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
M  END
> <name>
CCI_2022

> <id>
31993

> <plate>
HYCPK24633

> <well>
B19

> <supplier_cmpd_name>
D-Sorbitol

> <ctcr_id>
1520

> <supplier_cmpd_id>
HY-B0400

> <smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D-Iditol,DIditol,Iditol,25878-23-3,25878233,"(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol","(2R,3S,4S,5R)hexane1,2,3,4,5,6hexol",D-Idit,DIdit,UNII-82FOM4R7CD,UNII82FOM4R7CD,82FOM4R7CD,24557-79-7,24557797,"
Iditol, D-","Iditol, D",9001-32-5,9001325,"EINECS 246-314-3","EINECS 2463143","Iditol, DL-","Iditol, DL",SCHEMBL16549,CHEBI:17459,HMS3264A12,Pharmakon1600-01300043,Pharmakon160001300043,ZINC5131989,MF
CD09,T0332,T0414,T0529,T4959,T3756,1300043,D-Sorbitol,D-Mannitol,Dulcitol,Mannitol,Allitol,SORBITOL}

> <pdid>
PD000463

> <targets>
{}

> <classes>
{"sweetening agent and humectant"}

> <pubchem_cids>
{90540}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
   11.6982   -0.7537    0.0000 C   0  0
   10.3987   -1.5029    0.0000 C   0  0
    9.0990   -0.7525    0.0000 C   0  0
    7.7988   -1.5020    0.0000 C   0  0
    6.4990   -0.7516    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <name>
CCI_2022

> <id>
31994

> <plate>
HYCPK24644

> <well>
C12

> <supplier_cmpd_name>
Tolbutamide

> <ctcr_id>
1355

> <supplier_cmpd_id>
HY-B0401

> <smiles>
CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1

> <pd_targets>
{ALB,TSHR,LEF,CHRM1,KCNJ11,CYP2C9,LMNA,ALDH1A1,SLC22A6,ABCC8,KCNJ8,KCNJ1}

> <pathway_gtopdb>
{"Secreted protein","Membrane receptor",Enzyme,"Ion channel","Other nuclear protein",Transporter,"Family A G protein-coupled receptor",Protease,"Voltage-gated ion channel","Cytochrome P450",Oxidoreduc
tase,"Electrochemical transporter","Primary active transporter","Peptide receptor (family A GPCR)","Metallo protease","Small molecule receptor (family A GPCR)","Potassium channels","Cytochrome P450 fa
mily 2","SLC superfamily of solute carriers","ATP-binding cassette","Glycohormone receptor","Metallo protease MAE clan","Monoamine receptor","Inwardly rectifying potassium channel","Cytochrome P450 fa
mily 2C","SLC22 family of organic cation and anion transporters","ABCC subfamily","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter famil
y","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Potassium channels","CYP2 family: drug metabolising subset","SLC22 family of organic cation and anion transporters","ABCC su
bfamily","Inwardly rectifying potassium channels","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Cell Cycle","Transport of small molecules","Neuronal System","Metabolism of lipids","Infectious disease","Signaling by GPCR","Disorders of transmembrane tran
sporters","Biological oxidations",Mitotic,"SLC-mediated transmembrane transport","Potassium Channels","Metabolism of steroids","Leishmania infection","Uptake and actions of bacterial toxins","GPCR lig
and binding","ABC transporter disorders","Phase I - Functionalization of compounds","M Phase","Transport of bile salts and organic acids","metal ions and amine compounds","Inwardly rectifying K+ chann
els","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Defective ABCC8 can cause hypo- and 
hyper-glycemias","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Ethanol oxidation","Organic cation/anion/zwitterion transport","ATP sensitive Potassium channels","Pot
assium transport channels","Recycling of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Mitotic Anaphase","Org
anic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ11,KCNJ8}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{RESTW19,tolbutamide,64-77-7,64777,Orinase,Artosin,1-Butyl-3-tosylurea,1Butyl3tosylurea,Tolbutamid,Aglicid,Arkozal,Diabetol,Dolipol,Rastinon,Tolumid,Diaben,Orabet,Tolylsulfonylbutylurea,Willbutamide,B
utamide,Diabetamid,Diabuton,Diasulfon,Dirastan,Glyconon,Ipoglicone,Pramidex,T1054,SAM002554936,1500581,Prestw-190,Tolbutamide,CPD000058363,TOLBUTAMIDE}

> <pdid>
PD001726

> <targets>
{Autophagy,Potassium Channel}

> <classes>
{antidiabetic,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5505}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    4.2790    0.1284    0.0000 Cl  0  0
   -2.3282    0.4544    0.0000 N   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11  3  1  0
  7 12  1  0
 12  3  1  0
M  END
> <name>
CCI_2022

> <id>
31995

> <plate>
HYCPK24636

> <well>
M20

> <supplier_cmpd_name>
Amantadine (hydrochloride)

> <ctcr_id>
16025

> <supplier_cmpd_id>
HY-B0402A

> <smiles>
Cl.NC12CC3CC(CC(C3)C1)C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1-Adamantanamine hydrochloride","1-Adamantylamine hydrochloride","1-Aminoadamantane hydrochloride",HY-B0402A,"Amantadine (hydrochloride)","Amantadine (hydrochloride)"}

> <pdid>
PD008038

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   1  -1   5   1
M  END
> <name>
CCI_2022

> <id>
31996

> <plate>
HYCPK24637

> <well>
K13

> <supplier_cmpd_name>
Bethanechol (chloride)

> <ctcr_id>
5050

> <supplier_cmpd_id>
HY-B0406A

> <smiles>
[Cl-].CC(C[N+](C)(C)C)OC(N)=O

> <pd_targets>
{CHRM2,LMNA,MAPT,CHRM1,CHRM3,CHRM4,CHRM5,GPM2,GPM3,TSHR}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Other cytosolic protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine rec
eptor","Glycohormone receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Neuronal System",Disease,"Signaling by GPCR",Mitotic,"Transmission across Chemical Synapses","Infectious disease","GPCR ligand binding","M Phase","Neurotransmitter
 receptors and postsynaptic signal transmission","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","
Leishmania parasite growth and survival","Amine ligand-binding receptors","Mitotic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection"
,"Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Enve
lope (NE) Reformation"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Bethanechol chloride",590-63-6,590636,Urecholine,Myocholine,"Carbamyl-beta-methylcholine chloride","Carbamylbetamethylcholine chloride",Besacholine,Mechotane,Mechothane,Mecothane,Mictone,Mictrol,Duv
oid,"Bethanechol (chloride)",Uro-Carb,UroCarb,"Urecholine chloride","Carbamylmethylcholine chlori",T3126,S2455,SAM002548931,1500146,Prestw-1073,CPD000058680,"BETHANECHOL CHLORIDE"}

> <pdid>
PD009590

> <targets>
{AChR,mAChR}

> <classes>
{cholinergic,Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{11548}

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  1  0  0  0
    2.5836   -4.3986    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20  2  1  0
 20 21  1  1
M  END
> <name>
CCI_2022

> <id>
31997

> <plate>
HYCPK24635

> <well>
M11

> <supplier_cmpd_name>
Estriol

> <ctcr_id>
4883

> <supplier_cmpd_id>
HY-B0412

> <smiles>
C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@@H]2O

> <pd_targets>
{SHBG,SERPINA6,ESR1,CYP51,ALOX15,ESR2,SLC6A4,NR3C1,OR51E2,SLCO1A1,AMPC,UGT1A10}

> <pathway_gtopdb>
{"Secreted protein","Transcription factor",Enzyme,Transporter,"Unclassified protein","Nuclear receptor","Cytochrome P450",Oxidoreductase,"Electrochemical transporter",Hydrolase,"Nuclear hormone recept
or subfamily 3","Cytochrome P450 family 51","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 51A","SLC06 neurotransmitter transporter family"
,"Nuclear hormone receptor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 51A1","Nuclear h
ormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 1",Transferase}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Eicosanoid turnover","SLC superfamily of solute carriers","Steroid hormone receptors",Lipoxygenases,"SLC6 neurotransmitter transporter fami
ly","3A. Estrogen receptors","Monoamine transporter subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Neuronal System","Metabolism of lipids","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Transmiss
ion across Chemical Synapses","Signaling by GPCR","Metabolism of steroids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","N
eurotransmitter clearance","GPCR downstream signalling","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Biosynthesis of DPA-derived SPMs","Negative regulation of the PI3K/AKT n
etwork","Serotonin clearance from the synaptic cleft","FOXO-mediated transcription","G alpha (s) signalling events","Glucocorticoid biosynthesis","RUNX1 regulates estrogen receptor mediated transcript
ion","Biosynthesis of DPAn-3 SPMs",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Olfactory Signaling Pathway","Bios
ynthesis of DPAn-3-derived protectins and resolvins","Biological oxidations","Phase II - Conjugation of compounds",Glucuronidation}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{SR-05000001622,SR05000001622,Spectrum_001054,Spectrum001054,Spectrum-001054,"Spectrum 001054",Spectrum2_000963,Spectrum2000963,Spectrum2-000963,"Spectrum2 000963",Spectrum3_000423,Spectrum3000423,Spe
ctrum3-000423,"Spectrum3 000423",Spectrum4_000542,Spectrum4000542,Spectrum4-000542,"Spectrum4 000542",Spectrum5_000676,Spectrum5000676,Spectrum5-000676,"Spectrum5 000676",BSPBio_002006,BSPBio002006,BS
PBio-002006,"BSPBio 002006",KBioGR_001203,KBioGR001203,KBioGR-001203,"KBioGR 001203",KBioSS_001534,KBioSS001534,KBioSS-001534,"KBioSS 001534",DivK1c_000605,DivK1c000605,DivK1c-000605,"DivK1c 000605",S
PECTRUM1500285,SPBio_000965,SPBio000965,SPBio-000965,"SPBio 000965",SCHEMBL13875387,BDBM25806,CHEBI:91566,HMS501O07,KBio1_000605,KBio1000605,KBio1-000605,"KBio1 000605",KB,T1571,1500285,Estriol,ESTRIO
L}

> <pdid>
PD001139

> <targets>
{}

> <classes>
{estrogen}

> <pubchem_cids>
{5317223}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    1.7932   -8.3203    0.0000 C   0  0
    2.5451   -7.0223    0.0000 O   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 20  8  1  0
 20 21  1  0
 21  6  2  0
M  END
> <name>
CCI_2022

> <id>
31998

> <plate>
HYCPK24646

> <well>
A22

> <supplier_cmpd_name>
Fenbendazole

> <ctcr_id>
2500

> <supplier_cmpd_id>
HY-B0413

> <smiles>
COC(=O)Nc1[nH]c2ccc(Sc3ccccc3)cc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00255694-01,NCGC0025569401,AK163194,I011,fenbendazole,43210-67-9,43210679,Panacur,Fenbendazol,Phenbendasol,Fenbendazolum,Safe-Guard,SafeGuard,"Methyl 5-(phenylthio)-2-benzimidazolecarbamate","Met
hyl 5(phenylthio)2benzimidazolecarbamate",Safe-quard,Safequard,"Hoe 881v",2-(Methoxycarbonylamino)-5-(phenylthio)benzimidazole,2(Methoxycarbonylamino)5(phenylthio)benzimidazole,methy,T1141,1501016,Pre
stw-210,Fenbendazole,FENBENDAZOLE}

> <pdid>

> <targets>
{Antibiotic,HIF/HIF Prolyl-Hydroxylase,Parasite}

> <classes>
{anthelmintic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3334}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 N   0  0
    0.0093   -6.0025    0.0000 N   0  0
    5.1078   -2.2514    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
M  END
> <name>
CCI_2022

> <id>
31999

> <plate>
HYCPK24636

> <well>
A16

> <supplier_cmpd_name>
Moroxydine (hydrochloride)

> <ctcr_id>
11176

> <supplier_cmpd_id>
HY-B0420A

> <smiles>
C1COCCN1C(=N)N=C(N)N.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Moroxydine hydrochloride",3160-91-6,3160916,"Moroxydine HCl","ABOB hydrochloride",Flumidin,Virustat,Influcol,Spenitol,Virusmin,"Moroxidine hydrochloride","Moroxydine (hydrochloride)","N-Carbamimidoy
lmorpholine-4-carboximidamide hydroch","NCarbamimidoylmorpholine4carboximidamide hydroch",T0090}

> <pdid>

> <targets>
{"DNA viruses","RNA viruses"}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{76621}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7481    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
CCI_2022

> <id>
32000

> <plate>
HYCPK24644

> <well>
J10

> <supplier_cmpd_name>
Mycophenolic acid

> <ctcr_id>
799

> <supplier_cmpd_id>
HY-B0421

> <smiles>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O

> <pd_targets>
{ALDH1A1,HPGD,CYP1A2,UGT2B7,IMPDH2,IMPDH1,HSD17B10,SMN1,LSS,KDM4E,CYP3A4,LMNA,LEF}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Cytochrome P450",Transferase,Reader,Isomerase,Eraser,Protease,"Cytochrome P450 family 1","Methyl-lysine/arginine binding protein"
,"Lysine demethylase","Cytochrome P450 family 3","Metallo protease","Cytochrome P450 family 1A","Tudor domain","Jumonji domain-containing","Cytochrome P450 family 3A","Metallo protease MAE clan","Cyto
chrome P450 1A1","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Prostaglandin synthases","CYP1 family","1.14.11.- Histone de
methylases","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Cell Cycle","Biological oxidations","Metabolism of lipids","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA",Mito
tic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase II - Conjugation of compounds","SARS-CoV Infections","Branched-chain amino acid catabo
lism","snRNP Assembly","Metabolism of steroids","M Phase","Uptake and actions of bacterial toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type"
,Glucuronidation,"Potential therapeutics for SARS","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Biosynthesis of D
-series resolvins",Xenobiotics,"Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Mitotic Anaphase","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosyn
thesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"dehydrogenase inhibitor","inositol monophosphatase inhibitor"}

> <synonyms>
{"mycophenolic acid",24280-93-1,24280931,Mycophenolate,Myfortic,Melbex,Mycophenolsaeure,Lilly-68618,Lilly68618,"Acido micofenolico","Micofenolico acido",NSC-129185,NSC129185,"Acide mycophenolique","Ac
idum mycophenolicum",483-60-3,483603,"CCRIS 5565","NSC 129185",UNII-HU9DX,UNIIHU9DX,T1335,1500674,"Mycophenolic acid","MYCOPHENOLIC ACID"}

> <pdid>
PD001641

> <targets>
{Antibiotic,Apoptosis,Bacterial,Endogenous Metabolite,Fungal}

> <classes>
{antineoplastic,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{446541}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -5.2060    2.9940    0.0000 C   0  0
   -3.9096    3.7485    0.0000 O   0  0
   -6.5074    3.7399    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  6
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
CCI_2022

> <id>
32001

> <plate>
HYCPK24644

> <well>
O10

> <supplier_cmpd_name>
Nateglinide

> <ctcr_id>
1741

> <supplier_cmpd_id>
HY-B0422

> <smiles>
CC(C)[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O

> <pd_targets>
{SLC15A2,SLC22A6,ABCC8,KCNJ11,PPARG,LMNA,ALD}

> <pathway_gtopdb>
{Transporter,"Ion channel","Transcription factor","Other nuclear protein",Enzyme,"Electrochemical transporter","Voltage-gated ion channel","Primary active transporter","Nuclear receptor",Protease,"SLC
 superfamily of solute carriers","Potassium channels","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Cysteine protease","SLC15 family of peptide transporters","SLC22 family of organic 
cation and anion transporters","Inwardly rectifying potassium channel","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1
 group C member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","ATP-binding cassette transporter family","Nuclear hormone receptors","SLC15 family of peptide transporters","SLC22 family of organic catio
n and anion transporters","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Transport of small molecules",Disease,"Gene expression (Transcription)","Cell Cycle","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","RNA Polymerase II Transcription
",Mitotic,"Transport of inorganic cations/anions and amino acids/oligopeptides","Transport of bile salts and organic acids","metal ions and amine compounds","ABC transporter disorders","Generic Transc
ription Pathway","M Phase","Proton/oligopeptide cotransporters","Organic cation/anion/zwitterion transport","Defective ABCC8 can cause hypo- and hyper-glycemias","Transcriptional Regulation by MECP2",
"Mitotic Metaphase and Anaphase","Organic anion transport","MECP2 regulates transcription factors","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformatio
n"}

> <broad_targets>
{ABCC8,KCNJ10,KCNJ11,PPARG}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{nateglinide,105816-04-4,105816044,Starlix,Fastic,Starsis,Trazec,A-4166,A4166,AY-4166,AY4166,SDZ-DJN-608,SDZDJN608,"DJN 608",DJN-608,DJN608,UNII-41X3PWK4O2,UNII41X3PWK4O2,"SDZ-DJN 608","SDZDJN 608","A
Y 4166","A 4166",MFCD00875706,CHEMBL783,"SDZ DJN 608",41X3PWK4O2,N-((trans-4-Isopropylcyclohexyl)carbonyl,N((trans4Isopropylcyclohexyl)carbonyl,T1674,1504258,Nateglinide,NATEGLINIDE}

> <pdid>
PD001209

> <targets>
{}

> <classes>
{antidiabetic}

> <pubchem_cids>
{5311309}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8919   -4.7570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.4696   -5.4919    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 10 26  1  0
M  CHG  2  19   1  20  -1
M  END
> <name>
CCI_2022

> <id>
32002

> <plate>
HYCPK24641

> <well>
A17

> <supplier_cmpd_name>
Nitrendipine

> <ctcr_id>
2333

> <supplier_cmpd_id>
HY-B0424

> <smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC)C

> <pd_targets>
{BLM,CACNA1C,CACNA1D,CACNA1F,CACNA1S,PTAFR,LMNA,MAPT,ABCB11,KCNN4,SCN1A,SCN2A,SCN3A,FTL,ADORA2A,KCNH2,ADORA1,PMP22,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GMNN,ADORA3,ABCB1,CYP2C19,MTOR,TRPA1,CYP2
C9,CACNA2D1,CACNB2,CACNA2D2,CACNA1H,CYP1A2,NFKB1,THPO,KMT2A,MEN1,TSHR,CYP3A4,HIF1A,CYP2D6,LEF}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Other nuclear protein","Other cytosolic protein",Transporter,"Unclassified protein","Auxiliary transport protein","Voltage-gated ion channel","Family A G pro
tein-coupled receptor","Primary active transporter","Cytochrome P450",Kinase,"Calcium channel auxiliary subunit alpha2delta family","Calcium channel auxiliary subunit beta family","Voltage-gated calci
um channel","Small molecule receptor (family A GPCR)","ATP-binding cassette","Potassium channels","Voltage-gated sodium channel","Cytochrome P450 family 2","Protein Kinase","Transient receptor potenti
al channel","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","Calcium-activated potassium channel","Nucleotide-like receptor (family A GPCR)","Voltage-gated potassium channel","Cytochrome
 P450 family 2C","Atypical protein kinase group","PAF receptor","Adenosine receptor","Cytochrome P450 2C19","Atypical protein kinase PIKK family","Cytochrome P450 2C9","Atypical protein kinase FRAP su
bfamily","Epigenetic regulator","Transcription factor",Reader,"Cytochrome P450 family 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1A","Glycohor
mone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2D6",Protease,"Metallo protease","Metallo protease MAE clan","Metall
o protease M34 family"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Platelet-a
ctivating factor receptor","ABCB subfamily","Potassium channels","Voltage-gated calcium channels","Adenosine receptors","CYP2 family: drug metabolising subset",Atypical,"Transient Receptor Potential c
hannels","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","CYP1 family","Glycoprot
ein hormone receptors","CYP3 family"}

> <pathway_reactome>
{"DNA Repair","Immune System","Cell Cycle","Neuronal System",Metabolism,"Vesicle-mediated transport","Developmental Biology",Disease,"Muscle contraction","Signal Transduction","Gene expression (Transc
ription)","Transport of small molecules","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","Potassium Channe
ls","Membrane Trafficking","Nervous system development","Infectious disease","Cardiac conduction","Signaling by GPCR","Abacavir transport and metabolism","Biological oxidations","RNA Polymerase II Tra
nscription","Ion channel transport","Integration of energy metabolism","Homology Directed Repair","Interferon Signaling","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Me
tabolism of steroids","Ca2+ activated K+ channels","trans-Golgi Network Vesicle Budding","Axon guidance","Leishmania infection","Phase 3 - rapid repolarisation","GPCR ligand binding","EGR2 and SOX10-m
ediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Generic Transcription Pathway","St
imuli-sensing channels","Regulation of insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interferon gamma signaling","Mitotic Metaphase and Anaphase","A
ctivation of NMDA receptors and postsynaptic events","Bile acid and bile salt metabolism","Golgi Associated Vesicle Biogenesis","NCAM signaling for neurite out-growth","Leishmania parasite growth and 
survival","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","TRP channels",Adrenaline,"noradrenaline inhibits
 insulin secretion","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","NCAM1 interactions","Anti-inflammat
ory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Activation of the pre-replicative complex",Xenobiotics,"Regulation of TP53 Activity","Homologous DNA Pai
ring and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inf
lammatory cytokines production","Adenosine P1 receptors","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiatio
n of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation",Hemostasis,"Cellular responses to external stimuli","Platelet activation","signaling and aggregation","Cellular responses to st
ress","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Interleukin-1 family signaling","B
iosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interleukin-1 signaling","Biosynthesis of maresins","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{CACNA1D,CACNA2D1,KCNN4}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{nitrendipine,39562-70-4,39562704,Baypress,Bayotensin,Nidrel,Nitrendipin,Nitrendipinum,Bay-e-5009,Baye5009,Nitrendipino,Bylotensin,Deiten,"BAY e 5009","Nitrendipinum (INN-Latin)","Nitrendipinum (INNLa
tin)","Nitrendipino (INN-Spanish)","Nitrendipino (INNSpanish)",CHEBI:7582,MFCD00082255,MLS000069349,NCGC00015713-07,NCGC0001571307,T0119,Prestw-916,Nitrendipine}

> <pdid>
PD002662

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4507}

$$$$
CCI_2022
  SciTegic11012413012D

 45 47  0  0  1  0            999 V2000
   10.2876    2.6226    0.0000 Na  0  3
    7.7827    2.5211    0.0000 C   0  0
    7.7876    1.5211    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4865    3.7630    0.0000 C   0  0
    7.3533    3.2645    0.0000 N   0  0
    6.4844    5.2630    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    2.5923    1.5001    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 N   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4945   -0.7546    0.0000 O   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
  -11.6957    3.7431    0.0000 O   0  5
   -9.0976    3.7432    0.0000 C   0  0
   -9.0945    5.2440    0.0000 C   0  0
   -7.7937    5.9926    0.0000 C   0  0
   -7.7907    7.4934    0.0000 C   0  0
   -6.4906    8.2416    0.0000 C   0  0
   -9.0885    8.2457    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7754    0.0485    0.0000 C   0  0
    6.4671   -2.2361    0.0000 C   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 29 35  2  0
 35 24  1  0
 20 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 17  1  0
 39 40  2  0
 40 14  1  0
 40 41  1  0
 12 42  1  0
 42 43  1  0
 43  4  1  0
 43 44  1  0
 43 45  1  0
M  CHG  2   1   1  28  -1
M  END
> <name>
CCI_2022

> <id>
32003

> <plate>
HYCPK24641

> <well>
E17

> <supplier_cmpd_name>
Novobiocin (Sodium)

> <ctcr_id>
10992

> <supplier_cmpd_id>
HY-B0425A

> <smiles>
[Na+].CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cathomycin,"NOVOBIOCIN SODIUM",Albamycin,"Novobiocin (Sodium)",1476-53-5,1476535,"Novobiocin sodium (Albamycin)",HY-B0425A,HYB0425A,HMS3714H09,s2492,CCG-220834,CCG220834,SW199300-2,SW1993002,T0974,Al
bamycinsodium}

> <pdid>

> <targets>
{ABCG2,DNA gyrase,Bile salt export pump,Topo I,Antibiotic,Autophagy,Bacterial}

> <classes>
{DNA Damage/DNA Repair,Membrane transporter/Ion channel,Anti-infection,Autophagy}

> <pubchem_cids>
{54726514}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 Na  0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
M  END
> <name>
CCI_2022

> <id>
32004

> <plate>
HYCPK24640

> <well>
A15

> <supplier_cmpd_name>
Ozagrel (sodium)

> <ctcr_id>
15109

> <supplier_cmpd_id>
HY-B0428A

> <smiles>
[Na]OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OKY-046 (sodium)",HY-B0428A,"Ozagrel (sodium)","Ozagrel (sodium)"}

> <pdid>

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
   14.1990   -3.3722    0.0000 Cl  0  0
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
32005

> <plate>
HYCPK24644

> <well>
C18

> <supplier_cmpd_name>
Propafenone (hydrochloride)

> <ctcr_id>
2319

> <supplier_cmpd_id>
HY-B0432A

> <smiles>
Cl.CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2

> <pd_targets>
{LMNA,CYP3A4,ADRB1,ADRB2,KCNA5,KCNH2,ABCB11,ABCB1,ADRA1B,ADRA1A,PMP22,KMT2A,MEN1,HTR1A,HTR2B,HTR2C,HTR6,KCNK3,SLC22A1,SLC6A2,CACNA1C,SLC6A3,SCN5A,CYP1A2,ADRB3,HTR2A,SIGMAR1,KCNK2,MTOR,CYP2D6,ABCC9,KCN
J11,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A,NPSR1,NFO,CHRM1,HIF1A,THPO,TSHR,TP53}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Ion channel",Transporter,"Unclassified protein","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion c
hannel","Primary active transporter",Reader,"Electrochemical transporter",Kinase,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Potassium channels","ATP-binding cassette",Bromod
omain,"SLC superfamily of solute carriers","Voltage-gated calcium channel","Voltage-gated sodium channel","Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family
 3A","Monoamine receptor","Voltage-gated potassium channel","ABCB subfamily","Two-pore domain potassium channel","SLC22 family of organic cation and anion transporters","SLC06 neurotransmitter transpo
rter family","Cytochrome P450 family 1A","Atypical protein kinase group","Cytochrome P450 family 2D","Inwardly rectifying potassium channel","Cytochrome P450 3A4","Adrenergic receptor","Serotonin rece
ptor","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily","Transcription factor",Hydrolase,"Peptide receptor (family A GPCR)","Sh
ort peptide receptor (family A GPCR)","Glycohormone receptor","Neuropeptide receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Other protein targets","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","ATP-binding cassette transporter family","SLC super
family of solute carriers","Sigma receptors","Kinases (EC 2.7.x.x)","CYP3 family",Adrenoceptors,"Potassium channels","ABCB subfamily","5-Hydroxytryptamine receptors","SLC22 family of organic cation an
d anion transporters","SLC6 neurotransmitter transporter family","Voltage-gated calcium channels","Voltage-gated sodium channels","CYP1 family",Atypical,"CYP2 family: drug metabolising subset","Voltag
e-gated potassium channels","Two P domain potassium channels","Organic cation transporters (OCT)","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRA
P subfamily","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Neuronal System","Muscle contraction","Signal Transduction","Developmental Biology","Transport of small molecules","Gene expression (Transcription)",Mitotic,"Metaboli
sm of lipids","Infectious disease","Potassium Channels","Cardiac conduction","Abacavir transport and metabolism","Signaling by GPCR","Nervous system development","SLC-mediated transmembrane transport"
,"Disorders of transmembrane transporters","Biological oxidations","RNA Polymerase II Transcription","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Volta
ge gated Potassium channels","Phase 3 - rapid repolarisation","Metabolism of steroids","Abacavir transmembrane transport","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myel
ination","Tandem pore domain potassium channels","Transport of bile salts and organic acids","metal ions and amine compounds","SLC transporter disorders","Axon guidance","Phase I - Functionalization o
f compounds","SARS-CoV Infections","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Bile acid and bile sal
t metabolism","Class A/1 (Rhodopsin-like receptors)","TWIK-releated acid-sensitive K+ channel (TASK)","Organic cation/anion/zwitterion transport","Defective SLC6A2 causes orthostatic intolerance (OI)"
,"NCAM signaling for neurite out-growth","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","L1CAM interactions","Cytochrome P450 - arranged by substrate type","Potential therapeutics f
or SARS","TWIK related potassium channel (TREK)","Transcriptional Regulation by TP53","Mitotic Anaphase","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection"
,"Synthesis of bile acids and bile salts","Amine ligand-binding receptors","Organic cation transport","NCAM1 interactions","Interaction between L1 and Ankyrins",Xenobiotics,"Regulation of TP53 Activit
y","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholestero
l",Adrenoceptors,"Serotonin receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","CYP2E1 reactions","Initiation of Nuclear Enve
lope (NE) Reformation","Regulation of TP53 Degradation","Cellular responses to external stimuli",Hemostasis,"Cellular responses to stress","Platelet activation","signaling and aggregation","Cell Cycle
 Checkpoints","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","p53-Depen
dent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Response","Muscarinic acetylcholine receptors","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ADRB1,ADRB2,KCNA5,KCNH2}

> <broad_moa>
{antiarrhythmic}

> <synonyms>
{AKOS026749966,"PROPAFENONE HYDROCHLORIDE",34183-22-7,34183227,"34183 22 7","Propafenone HCl",Rythmol,Rytmonorm,Arythmol,"Rythmol SR","Propafenone (hydrochloride)","Propafenon hydrochlorid","Propafeno
ne D7 Hydrochloride",SA-79,SA79,1503935,Prestw-499,"Propafenone hydrochloride"}

> <pdid>
PD002872

> <targets>
{Sodium Channel}

> <classes>
{antiarrhythmic,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{657387,36708}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    3.1202   -2.0921    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.6408    0.8580    0.0000 C   0  0  2  0  0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.0368    0.6589    0.0000 C   0  0  2  0  0  0
   -6.4199    0.0830    0.0000 C   0  0
   -6.6139   -1.4044    0.0000 O   0  0
   -4.6863    2.1174    0.0000 C   0  0  1  0  0  0
   -5.6602    3.2582    0.0000 O   0  0
   -3.1909    2.2347    0.0000 C   0  0  1  0  0  0
   -2.3989    3.5086    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  1
M  END
> <name>
CCI_2022

> <id>
32006

> <plate>
HYCPK24636

> <well>
I16

> <supplier_cmpd_name>
Ribavirin

> <ctcr_id>
5961

> <supplier_cmpd_id>
HY-B0434

> <smiles>
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <pd_targets>
{LMNA,SMN1,CHRM1,THPO,TOP1,ALDH1A1,IMPDH2,IMPDH1,GLA,CYP3A4,TSHR,PMP22,PA,PB1,ADORA1,NS5B,FFP}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor","Unclassified protein",Enzyme,Reader,"Family A G protein-coupled receptor",Isomerase,Oxidoreductase,Hydrolase,"Cytochrome P450",Tran
sferase,"Methyl-lysine/arginine binding protein","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Tudor domain","Monoamine receptor","Cytochrome
 P450 family 3A","Glycohormone receptor","Nucleotide-like receptor (family A GPCR)","Acetylcholine receptor","Cytochrome P450 3A4","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","DNA topoisomerases","1.-.-.- Oxidoreductases","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family","Glycoprotein hormone receptors",
"Adenosine receptors"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA","Signal Transduction",Hemostasis,"Metabolism of proteins",Metabolism,Disease,"Developmental Biology",Mitotic,"Metabolism of non-coding RNA","Signaling by GPCR","Plate
let activation","signaling and aggregation","Post-translational protein modification","Biological oxidations","Infectious disease","Metabolism of lipids","Nervous system development","M Phase","snRNP 
Assembly","GPCR ligand binding","Platelet Aggregation (Plug Formation)",SUMOylation,"Phase I - Functionalization of compounds","SARS-CoV Infections","Sphingolipid metabolism","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","SUMO
 E3 ligases SUMOylate target proteins","Ethanol oxidation","Potential therapeutics for SARS","Glycosphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival"
,"Mitotic Anaphase","Amine ligand-binding receptors","SUMOylation of DNA replication proteins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nucleoti
de-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","A
denosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADK,ENPP1,IMPDH1,IMPDH2,NT5C2}

> <broad_moa>
{antiviral}

> <synonyms>
{M-7546,M7546,ribavirin,36791-04-5,36791045,Tribavirin,Rebetol,Virazole,Copegus,Vilona,Ribavirine,Viramid,Ribamide,Ribamidil,Ribasphere,Ribavirina,Ribavirinum,"Ribavirine (INN-French)","Ribavirine (IN
NFrench)","Ribavirinum (INN-Latin)","Ribavirinum (INNLatin)",ICN-1229,ICN1229,"Ribavirina (INN-Spanish)","Ribavirina (INNSpanish)",1-beta-D-Ribo,1betaDRibo,T0684,1503938,Prestw-993,Ribavirin,RIBAVIRIN
}

> <pdid>
PD000797

> <targets>
{Antibiotic,HCV,RSV}

> <classes>
{antiviral,Anti-infection}

> <pubchem_cids>
{37542}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 S   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -2.5988    0.0025    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2034   -2.9932    0.0000 C   0  0
   -6.5040   -3.7406    0.0000 C   0  0
   -7.8015   -2.9879    0.0000 C   0  0
   -9.1020   -3.7352    0.0000 N   0  0
   -7.7984   -1.4879    0.0000 C   0  0
   -6.4978   -0.7406    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  7 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
32007

> <plate>
HYCPK24636

> <well>
G16

> <supplier_cmpd_name>
Sulfadoxine

> <ctcr_id>
2230

> <supplier_cmpd_id>
HY-B0439

> <smiles>
COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC

> <pd_targets>
{PPPK-DHPS}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Antimalarial targets","Folate biosynthesis enzymes"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"dihydropteroate synthase inhibitor"}

> <synonyms>
{SULFADOXINE,2447-57-6,2447576,Sulphadoxine,Sulforthomidine,"4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide","4aminoN(5,6dimethoxypyrimidin4yl)benzenesulfonamide",Fanasil,Sulphormethoxine,S
ulfadoxin,Sulfadoxina,Sulfadoxinum,Fanzil,"Ro 4-4393","Ro 44393",Benzenesulfonamide,4-amino-N-(5,4aminoN(5,6-dimethoxy-4-pyri,6dimethoxy4pyri,T0836,Prestw-1094,Sulfadoxine}

> <pdid>
PD000200

> <targets>
{Antibiotic,HIV,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{17134}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    7.6968    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    5.1961    3.0001    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  9  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24  6  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29  5  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32008

> <plate>
HYCPK24636

> <well>
M10

> <supplier_cmpd_name>
Methacycline (hydrochloride)

> <ctcr_id>
3354

> <supplier_cmpd_id>
HY-B0449

> <smiles>
Cl.CN(C)C1C2C(O)C3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHACYCLINE HYDROCHLORIDE",3963-95-9,3963959,"Methacycline HCl",Rondomycin,"Metacycline hydrochloride",Adriamicina,Ciclobiotic,Germiciclin,Metadomus,Londomycin,UNII-9GJ0N7ZAP0,UNII9GJ0N7ZAP0,"Metha
cycline (hydrochloride)",C22H23ClN2O8,9GJ0N7ZAP0,C,1501104,Prestw-964,"Methacycline hydrochloride"}

> <pdid>
PD013171

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{54685047}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
32009

> <plate>
HYCPK24641

> <well>
C17

> <supplier_cmpd_name>
Ciclopirox

> <ctcr_id>
4411

> <supplier_cmpd_id>
HY-B0450

> <smiles>
CC1=CC(=O)N(O)C(=C1)C2CCCCC2

> <pd_targets>
{DOHH,APE1,HIF1A,PARP1,KDM4E,RORC,ALOX12,TP53,MAPK1,CYP1A2,LMNA,ATP1A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Transporter,Oxidoreductase,Protease,Transferase,Eraser,"Nuclear receptor",Kinase,"Cytochrome P450",
"Primary active transporter","Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 1","P-type ATPase","Metallo protease MH clan","Jumo
nji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 1A","Sodium potassium ATPase","Metallo protease M18 family","Nuclear hormone r
eceptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Poly ADP-ribose polymerases","Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type ATPases",
"1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","P2C P-type ATPases","Mitogen-activated protein kinases
 (MAP kinases)",Na<sup>+</sup>/K<sup>+</sup>-ATPases,"ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Cellular responses to external stimuli",Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Immune System","Post-translational protein modification","Cellular
 responses to stress","Infectious disease","RNA Polymerase II Transcription","Metabolism of lipids","Cell Cycle Checkpoints","Innate Immune System","Biological oxidations",Mitotic,"Gamma carboxylation
","hypusine formation and arylsulfatase activation","Cellular response to hypoxia","Influenza Infection","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1
/S DNA Damage Checkpoints","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","M Phase","SARS-CoV Infections","Hypusine synthesis from eIF5A-lysine","Oxygen-dependent proline hyd
roxylation of Hypoxia-inducible Factor Alpha","Influenza Viral RNA Transcription and Replication","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damag
e checkpoint","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","vRNA Synthesis","RUNX3 Regulates 
Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Mitotic Anaphase","Biosynthesis of DP
An-3-derived maresins","Stabilization of p53","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 u
biquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{CICLOPIROX,29342-05-0,29342050,Loprox,"HOE 296b",Ciclopiroxum,"2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-","2(1H)Pyridinone, 6cyclohexyl1hydroxy4methyl","Ciclopiroxum (INN-Latin)","Ciclopirox
um (INNLatin)",HOE-296b,HOE296b,6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one,6cyclohexyl1hydroxy4methylpyridin2(1H)one,6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one,6cyclohexyl1hydroxy4methylpyridi
n2one,6-Cyclohexyl-,6Cyclohexyl,T1482,S2528,Ciclopirox}

> <pdid>
PD003531

> <targets>
{Others,Autophagy,Bacterial,Ferroptosis,Fungal}

> <classes>
{Others,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{2749}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    5.0994   -0.7505    0.0000 N   0  0
    6.3987   -0.0009    0.0000 C   0  0
    7.6987   -0.7509    0.0000 C   0  0
    8.9980   -0.0013    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
32010

> <plate>
HYCPK24644

> <well>
J18

> <supplier_cmpd_name>
Ciclopirox (olamine)

> <ctcr_id>
1754

> <supplier_cmpd_id>
HY-B0450A

> <smiles>
CC1=CC(=O)N(O)C(=C1)C2CCCCC2.NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{"Ciclopirox olamine",41621-49-2,41621492,"Ciclopirox ethanolamine",ciclopiroxolamine,Batrafen,Ciclopiroxolamin,"Ciclopirox (olamine)",Mycoster,"HOE 296",UNII-50MD4SB4AP,UNII50MD4SB4AP,"Ciclopirox eth
anolamine salt (1:1)",MFCD00078997,50MD4SB4AP,"Ciclobirox O",T1114,C0415,1500189,Prestw-541,ciclopirox,"CICLOPIROX OLAMINE"}

> <pdid>
PD003531

> <targets>
{Bacterial,Ferroptosis,Fungal}

> <classes>
{antifungal,Anti-infection,Apoptosis}

> <pubchem_cids>
{38911}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   16.7911   -3.5262    0.0000 Cl  0  0
   15.4921   -2.7762    0.0000 C   0  0
   15.4921   -1.2762    0.0000 C   0  0
   14.1930   -0.5262    0.0000 C   0  0
   12.8940   -1.2762    0.0000 C   0  0
   11.5958   -0.5232    0.0000 C   0  0
   11.5979    0.9777    0.0000 O   0  0
   10.2997    1.7308    0.0000 C   0  0
   10.3018    3.2316    0.0000 C   0  0
    9.0036    3.9847    0.0000 N   0  0
    8.8657    5.4655    0.0000 C   0  0
    7.3985    5.7774    0.0000 C   0  0
    6.6485    4.4783    0.0000 N   0  0
    7.6522    3.3636    0.0000 C   0  0
    8.9987    0.9826    0.0000 C   0  0
    8.9980   -0.5174    0.0000 C   0  0
    7.6987   -1.2669    0.0000 C   0  0
    6.3999   -0.5164    0.0000 C   0  0
    5.1006   -1.2660    0.0000 Cl  0  0
    6.4005    0.9836    0.0000 C   0  0
    7.6998    1.7331    0.0000 C   0  0
    7.7002    2.7331    0.0000 Cl  0  0
   12.8940   -2.7762    0.0000 C   0  0
   11.5950   -3.5262    0.0000 Cl  0  0
   14.1930   -3.5262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  2  0
 29  6  1  0
M  CHG  2   2   1   3  -1
M  END
> <name>
CCI_2022

> <id>
32011

> <plate>
HYCPK24636

> <well>
B22

> <supplier_cmpd_name>
Miconazole (nitrate)

> <ctcr_id>
6047

> <supplier_cmpd_id>
HY-B0454A

> <smiles>
O[N+]([O-])=O.Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1

> <pd_targets>
{MDH1,HIF1A,RECA,RECQL,CYP19A1,MAPT,CYP3A4,CYP2D6,CNR1,HTR1B,CYP51,PGR,CYP2J2,IDO1,ABCB1,AMPC,CYP1A2,AR,BCHE,CYP17A1,CYP2C19,CYP2C9,RORC,CYP121,HPL,ACHE,CYP8B1,LMNA,DNAB,KMT2A,MEN1,MAPK1,FFP,NPSR1,HTT
,USP2,TP53,GAA,GRM6,PTGS2,ABCB1B,ADORA1,ADORA3,ADRA2B,AGTR2,DRD2,MC3R,MC5R,OPRK1,FYN,SLC6A4,ABCB1A,CYP51A1,ADRA1D,DRD4,SLC6A3,CHRM1,HTR2A,ORAI1,CHRM4,HTR2B,ADRA2A,ADRB1,HRH2,CHRM2,CHRM3,OPRD1,EGFR,HTR
1A,HTR6,TBXAS1,IDO2,SLC6A2,MC4R,TACR2,ADRB3,OPRM1,DRD3,TACR1,CACNA1C,ADORA2A,ERBB2,HTR2C,TRPM2,TRPV5,ERG11,NOS3,NOS2,NR1I2,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,KCNA1,KCNA10,KCNA2
,KCNA3,KCNA4,KCNA5,KCNA6,KCNAB1,KCNAB2,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNE1,KCNE2,KCNE3,KCNE4,KCNE5,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8
,KCNQ1,KCNQ2,KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS3,KCNV1,KCNV2,KCNJ12,KCNJ14,KCNJ2,KCNJ4,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Membrane receptor",Transporter,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome 
P450","Family A G protein-coupled receptor","Nuclear receptor","Primary active transporter",Hydrolase,Reader,Kinase,Transferase,Protease,"Family C G protein-coupled receptor","Electrochemical transpor
ter","Other ion channel","Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family
 51","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 1","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Peptide r
eceptor (family A GPCR)","Cysteine protease","Small molecule receptor (family C GPCR)","SLC superfamily of solute carriers","Miscellaneous ion channel","Cytochrome P450 family 5","Voltage-gated calciu
m channel","Transient receptor potential channel","Cytochrome P450 family 19A","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Lipid-like ligand receptor (family A GPCR)","Monoamine receptor"
,"Cytochrome P450 family 51A","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Cytochrome P450 family 1A","Cytochrome P450 family 17A","Cytochrome P450 family 2C","Nuclear hormone rece
ptor subfamily 1 group F","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Neurotransmitter receptor (family C GPCR)","Nucleotide-like receptor (family
 A GPCR)","TK protein kinase group","SLC06 neurotransmitter transporter family","Ca2+ release-activated Ca2+ channel family","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 1 group I",
"Cytochrome P450 19A1","Cytochrome P450 3A4","Cytochrome P450 2D6","Cannabinoid receptor","Serotonin receptor","Cytochrome P450 51A1","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrom
e P450 1A1","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 17A1","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","CMGC pr
otein kinase MAPK family","Neuropeptide receptor","Cysteine protease C19 family","Metabotropic glutamate receptor","Adenosine receptor","Adrenergic receptor","Angiotensin receptor","Dopamine receptor"
,"Melanocortin receptor","Opioid receptor","Tyrosine protein kinase Src family","Acetylcholine receptor","Histamine receptor","Tyrosine protein kinase EGFR family","Cytochrome P450 5A1","Neurokinin re
ceptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","G protein-coupled receptors","1.13.11.- Dioxygenases","ATP-binding cassette transporter family","Nuclear hormone receptors","Acetylcho
line turnover","Kinases (EC 2.7.x.x)","Peptidases and proteinases","3.2.1.- Glycosidases","Eicosanoid turnover","Catalytic receptors","SLC superfamily of solute carriers","Other ion channels","Voltage
-gated ion channels","L-Arginine turnover",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP2 family: drug metabolising subset","Cannabinoid receptors","5-Hydroxytryptamine receptors","A
BCB subfamily","CYP1 family","Steroid hormone receptors","1F. Retinoic acid-related orphans",CYP5,"CYP7 and CYP8 families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","CA
: Cysteine (C) Peptidases","Metabotropic glutamate receptors",Cyclooxygenase,"Adenosine receptors",Adrenoceptors,"Angiotensin receptors","Dopamine receptors","Melanocortin receptors","Opioid receptors
","Receptor kinases","SLC6 neurotransmitter transporter family",CYP39,"CYP46 and CYP51 families","Acetylcholine receptors (muscarinic)","Store-operated ion channels","Histamine receptors","Tachykinin 
receptors","Voltage-gated calcium channels","Transient Receptor Potential channels","Nitric oxide synthases","1I. Vitamin D receptor-like receptors","3C. 3-Ketosteroid receptors","Mitogen-activated pr
otein kinases (MAP kinases)","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Monoamine transporter subfamily","Orai channels","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Recepto
r tyrosine kinases (RTKs)","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Neuronal System","Signal Transduction","Gene expression (Transcription)","Cell Cycle","Immune System",Disease,Hemostasis,"Developmental Biology","
Transport of small molecules","Metabolism of proteins","Metabolism of carbohydrates","Cellular responses to stress","Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipid
s","Signaling by GPCR","Metabolism of amino acids and derivatives","Abacavir transport and metabolism","RNA Polymerase II Transcription",Mitotic,"Innate Immune System","Infectious disease","Cell Cycle
 Checkpoints","Diseases of metabolism","Disorders of transmembrane transporters","Platelet homeostasis","Nervous system development","Ion channel transport","Signaling by Receptor Tyrosine Kinases","P
ost-translational protein modification","Glucose metabolism","Cellular response to hypoxia","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission"
,"Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","GPCR ligand binding","Tryptophan catabolism","Abacavir transmembrane transport","Generic Transcription Pathwa
y","Phospholipid metabolism","Metabolism of steroids","M Phase","Toll-like Receptor Cascades","Leishmania infection","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","HIV Infection"
,"Neurotransmitter clearance","SLC transporter disorders","Platelet calcium homeostasis","Axon guidance","Stimuli-sensing channels","Signaling by VEGF","Infection with Mycobacterium tuberculosis",SUMO
ylation,Gluconeogenesis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events"
,"Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","Glycerophospholipid biosynthesis","Metabolism of stero
id hormones","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2
","Transcriptional Regulation by TP53","p53-Dependent G1/S DNA damage checkpoint","Glycogen storage diseases","Biosynthesis of DPA-derived SPMs","Host Interactions of HIV factors","Serotonin clearance
 from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Elevation of cytosolic Ca2+ levels","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic in
tolerance (OI)","NCAM signaling for neurite out-growth","Semaphorin interactions","TRP channels","VEGFA-VEGFR2 Pathway","Response of Mtb to phagocytosis","SUMO E3 ligases SUMOylate target proteins","E
ndogenous sterols","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Fatty acids","RUNX2 regulates bone development","Synthesis of PC","An
drogen biosynthesis","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infe
ction","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","p53-Dependent G1 DNA Damage Response","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","Nucleo
tide-like (purinergic) receptors","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB sig
nalling pathway via PKC and MAPK",Eicosanoids,"Opioid Signalling","NCAM1 interactions","Sema4D in semaphorin signaling","VEGFR2 mediated vascular permeability","Suppression of phagosomal maturation","
SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Serotonin receptors","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2","RUNX2 regulates osteoblast differentiation","Sterols are 12-hydroxylated by CYP8B1","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflamm
atory cytokines production","Regulation of TP53 Expression and Degradation","Stabilization of p53","Adenosine P1 receptors",Adrenoceptors,"Dopamine receptors","Nef and signal transduction","Muscarinic
 acetylcholine receptors","EGFR Transactivation by Gastrin","Tachykinin receptors bind tachykinins","G-protein activation","Sema4D induced cell migration and growth-cone collapse","Inhibition of nitri
c oxide production","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Autodegradation of the E3 ubiquitin ligas
e COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TRPM2,TRPV5}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Miconazole nitrate",22832-87-7,22832877,Andergin,Albistat,Aflorix,Conofite,Florid,Micatin,Gyno-Monistat,GynoMonistat,Epi-Monistat,EpiMonistat,Gyno-Daktar,GynoDaktar,"Miconazole (nitrate)",Brentan,Da
ktarin,Vusion,"Miconazole 7","Monistat 3","Monistat 5","Monistat 7","(+/-)-Miconazole ni","(+/)Miconazole ni",T0344L,SAM002264623,1500413,CPD000058733,"MICONAZOLE NITRATE"}

> <pdid>
PD009802

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{antifungal (topical),Anti-infection}

> <pubchem_cids>
{68553}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  1  0            999 V2000
    2.8748    1.9639    0.0000 Cl  0  0
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0  2  0  0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0  1  0  0  0
    0.3741    1.1623    0.0000 O   0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0  1  0  0  0
   -4.3959    1.5043    0.0000 C   0  0  2  0  0  0
   -5.3820    2.3902    0.0000 O   0  0
   -4.0616    2.9083    0.0000 C   0  0  2  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  1
  9  3  1  0
  9 10  1  0
 10 11  1  6
 12 11  1  6
 12  4  1  0
 12 10  1  0
M  END
> <name>
CCI_2022

> <id>
32012

> <plate>
HYCPK24637

> <well>
E21

> <supplier_cmpd_name>
Scopine (hydrochloride)

> <ctcr_id>
16035

> <supplier_cmpd_id>
HY-B0459A

> <smiles>
Cl.CN1[C@@H]2C[C@@H](O)C[C@H]1[C@@H]3O[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"6,7-Epoxytropine hydrochloride",HY-B0459A,"Scopine (hydrochloride)","Scopine (hydrochloride)"}

> <pdid>
PD010698

> <targets>
{Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   10.9237    0.4742    0.0000 H   0  3
    8.4237    0.4742    0.0000 Cl  0  5
    5.9232   -5.0458    0.0000 C   0  0
    5.0802   -3.8051    0.0000 N   0  0
    5.8323   -2.5073    0.0000 C   0  0
    5.2865   -1.1101    0.0000 C   0  0
    3.8538   -0.6657    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.4987   -3.0043    0.0000 C   0  0
    3.5966   -4.0263    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 Cl  0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 11  1  0
 28 29  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32013

> <plate>
HYCPK24638

> <well>
E9

> <supplier_cmpd_name>
Azelastine (hydrochloride)

> <ctcr_id>
6774

> <supplier_cmpd_id>
HY-B0462

> <smiles>
[H+].[Cl-].CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O

> <pd_targets>
{LMNA,CYP3A4,CYP2D6,ADRA1B,ADRA1A,KCNH2,HRH1,CACNA1C,HRH3,HTR2B,ABCB1,CHRM1,HTR2C,HRH2,PLA2G1B,LTC4S}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Ion channel",Transporter,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel","Primary active transporter",Hydrolase
,Lyase,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated calcium channel","ATP-binding cassette","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2D","Monoamine receptor","Voltage-gated potassium channel","ABCB subfamily","Cytochrome P450 3A4","Cytochrome P450 2D6","Adrenergic receptor","Histamine receptor","Serot
onin receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","ATP-binding cassette transporter family","Glycerophospholipid turnover","Ei
cosanoid turnover","CYP3 family","CYP2 family: drug metabolising subset",Adrenoceptors,"Potassium channels","Histamine receptors","Voltage-gated calcium channels","5-Hydroxytryptamine receptors","ABCB
 subfamily","Acetylcholine receptors (muscarinic)","Phospholipase A<sub>2</sub>","Leukotriene and lipoxin metabolism","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Signal Transduction","Muscle contraction","Developmental Biology",Disease,Mitotic,"Metabolism of lipids","Biological oxidations","Signaling by GPCR","Cardiac conduction","Ner
vous system development","Abacavir transport and metabolism","Infectious disease","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR
 ligand binding","Phase 3 - rapid repolarisation","Axon guidance","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of 
DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Leishmania parasite growth and survival","Glycerophosph
olipid biosynthesis","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","NCAM1 interactions","Anti-inflammatory response favouring Leishmania parasite infection
","Acyl chain remodelling of PC","Biosynthesis of DHA-derived sulfido conjugates","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",Adrenoceptors,"Histamine rec
eptors","Serotonin receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin conjugates in tissue regeneration (MCTR)","Initiat
ion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"AZELASTINE HYDROCHLORIDE","AZELASTINE HCl",79307-93-0,79307930,Astelin,Optivar,Allergodil,Rhinolast,Azeptin,"Azelastine (hydrochloride)",Astepro,Optilast,W-2979M,W2979M,A-5610,A5610,E-0659,E0659,379
32-96-0,37932960,CHEBI:2951,MFCD00242783,NCGC00095173-01,NCGC0009517301,DSSTox_CID_25945,DSSToxCID25945,DSSTox-CID-25945,"DSSTox CID 25945",DSSTox_RID_81,DSSToxRID81,DSSTox-RID-81,"DSSTox RID 81",T021
1L,S2552,SAM001246645,1505340,Prestw-1130,"Azelastine hydrochloride","Azelastine HCl",CPD000469183}

> <pdid>
PD009611

> <targets>
{Histamine Receptor,SARS-CoV}

> <classes>
{H1 antihistamine (nonsedating),leucotriene synthesis blocker,Neuronal Signaling,Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{54360,50986914}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    9.1083    2.4566    0.0000 Na  0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0  2  0  0  0
   -0.1656    6.9259    0.0000 N   0  0
    2.4003    6.5149    0.0000 C   0  0
    2.6407    7.9956    0.0000 C   0  0
    4.0431    8.5278    0.0000 C   0  0
    5.2052    7.5794    0.0000 C   0  0
    6.6076    8.1116    0.0000 O   0  0
    4.9649    6.0988    0.0000 C   0  0
    3.5625    5.5665    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 22  6  1  0
 22 23  1  0
 23  3  1  0
 23 24  1  6
 24 25  1  0
 24 26  2  0
M  CHG  2   1   1  25  -1
M  END
> <name>
CCI_2022

> <id>
32014

> <plate>
HYCPK24636

> <well>
H9

> <supplier_cmpd_name>
Amoxicillin (sodium)

> <ctcr_id>
7429

> <supplier_cmpd_id>
HY-B0467

> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Amoxycillin sodium",DTXSID80956137,"Amoxicillin sodium",34642-77-8,34642778,Acuotricina,Ibiamox,"Amoxicillin natrium",Amoxycillin,"Amoxicillin (sodium)",UNII-544Y3D6MYH,UNII544Y3D6MYH,Novabritine,"A
moxicillin sodium (Amox)","Amoxicillin sodium (USAN)",544Y3D6MYH,BRL,S2565,"Amoxicillin Sodium"}

> <pdid>

> <targets>
{Others,Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{101829449,23663126}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  1  0            999 V2000
    6.3982   -1.8789    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
M  END
> <name>
CCI_2022

> <id>
32015

> <plate>
HYCPK24637

> <well>
M15

> <supplier_cmpd_name>
Phenylephrine (hydrochloride)

> <ctcr_id>
16044

> <supplier_cmpd_id>
HY-B0471

> <smiles>
Cl.CNC[C@H](O)c1cccc(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(R)-(-)-Phenylephrine (hydrochloride)","L-Phenylephrine (hydrochloride)",HY-B0471,"Phenylephrine (hydrochloride)","Phenylephrine (hydrochloride)"}

> <pdid>
PD010076

> <targets>
{Adrenergic Receptor,Endogenous Metabolite}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
M  END
> <name>
CCI_2022

> <id>
32016

> <plate>
HYCPK24638

> <well>
E11

> <supplier_cmpd_name>
Phenacetin

> <ctcr_id>
5887

> <supplier_cmpd_id>
HY-B0476

> <smiles>
CCOc1ccc(NC(C)=O)cc1

> <pd_targets>
{KMT2A,MEN1,LMNA,CYP1A2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Reader,"Cytochrome P450",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic A
naphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{phenacetin,62-44-2,62442,N-(4-Ethoxyphenyl)acetamide,N(4Ethoxyphenyl)acetamide,Acetophenetidin,Acetphenetidin,Acetophenetidine,Acetophenetin,Phenacetine,4'-Ethoxyacetanilide,4'Ethoxyacetanilide,p-Ace
tophenetidide,pAcetophenetidide,Contradouleur,Achrocidin,Codempiral,Commotional,Contradol,Phenazetin,Acetamide,N-,N,T0778,1500642,Prestw-533,Phenacetin,PHENACETIN}

> <pdid>
PD001703

> <targets>
{COX}

> <classes>
{analgesic,antipyretic,Immunology/Inflammation}

> <pubchem_cids>
{4754}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 O   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.0602   -6.1110    0.0000 C   0  0
   -6.0582   -7.2273    0.0000 O   0  0
   -8.5278   -6.4211    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19  6  1  0
 19 20  2  0
 20  3  1  0
  7 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
32017

> <plate>
HYCPK24638

> <well>
E13

> <supplier_cmpd_name>
Acemetacin

> <ctcr_id>
6629

> <supplier_cmpd_id>
HY-B0482

> <smiles>
COc1ccc2n(c(C)c(CC(=O)OCC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3

> <pd_targets>
{PKM,FFP,GLO1,HIF1A,ALD,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,Lyase,Protease,Oxidoreductase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron transport","Cellular responses to stress","Metabolism of lipids
","Glucose metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Cellular response to hypoxia","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",Glycolysis,"
Pyruvate metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Prostaglandins (PG) and T
hromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW29,acemetacin,53164-05-9,53164059,Rantudil,Emflex,Acemetacinum,Acemix,Acemetacina,Acemetacine,"TVX 1322","indomethacin carboxymethyl ester","TVX 3322",K-708,K708,UNII-5V141XK28X,UNII5V141XK28X,"
K 708","indometacin glycolic ester","indomethacin glycolic ester","indometacin car",T1467,1500666,Prestw-296,Acemetacin,ACEMETACIN}

> <pdid>
PD001649

> <targets>
{COX}

> <classes>
{antiinflammatory,Immunology/Inflammation}

> <pubchem_cids>
{1981}

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    5.0973    0.3727    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.1517    0.8676    0.0000 C   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
   -7.9382    2.9695    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  4  1  0
M  END
> <name>
CCI_2022

> <id>
32018

> <plate>
HYCPK24635

> <well>
G22

> <supplier_cmpd_name>
Buflomedil (hydrochloride)

> <ctcr_id>
10972

> <supplier_cmpd_id>
HY-B0484

> <smiles>
Cl.COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1

> <pd_targets>
{SIGMAR1,ERG2,EBP,CYP2D6,LMNA}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein",Isomerase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Sigma receptors","Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Infectious disease","Metabolism of lipids","Biological oxidations",Mitotic,"SARS-CoV Infections","Metabolism of steroids","Phase I - Functionalization of compounds","
M Phase","Potential therapeutics for SARS","Cholesterol biosynthesis","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Cholesterol biosynthesis via desmosterol",Xenobio
tics,"Mitotic Anaphase","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor antagonist","calcium channel blocker"}

> <synonyms>
{"Buflomedil hydrochloride","Buflomedil HCl",35543-24-9,35543249,Fonzylane,"Buflomedil (hydrochloride)",UNII-3J944AFS8S,UNII3J944AFS8S,"4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone hydroch
loride","4(1Pyrrolidinyl)1(2,4,6trimethoxyphenyl)1butanone hydrochloride",4-(pyrrolidin-1-yl)-1-(2,4(pyrrolidin1yl)1(2,4,6-trimethoxypheny,6trimethoxypheny,T0317}

> <pdid>
PD013131

> <targets>
{¦Á-adrenergic receptor,Others}

> <classes>
{GPCR/G Protein,Others}

> <pubchem_cids>
{6420013}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -2.1567   -3.7722    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2237   -5.5078    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8825   -5.9148    0.0000 Cl  0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    6.8188   -0.8287    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32019

> <plate>
HYCPK24645

> <well>
H17

> <supplier_cmpd_name>
Lonidamine

> <ctcr_id>
2802

> <supplier_cmpd_id>
HY-B0486

> <smiles>
OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13

> <pd_targets>
{TSHR,PMP22,AMPC,CYP3A4,CYP2C9,HIF1A,NPSR1,RORC,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Transcription factor","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Nuclear receptor","Peptide receptor (family A GPCR)","Cytoc
hrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Short
 peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2C9","Neuropeptide receptor","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Glycoprotein hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","Neuropeptide S re
ceptor","1F. Retinoic acid-related orphans","CYP1 family"}

> <pathway_reactome>
{Disease,"Developmental Biology",Metabolism,"Cellular responses to external stimuli","Gene expression (Transcription)","Infectious disease","Nervous system development","Metabolism of lipids","Biologi
cal oxidations","Cellular responses to stress","RNA Polymerase II Transcription","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Generic Transcription Pathway","Leishmania parasite growth and survival","Biosynthesis of DHA-de
rived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Anti-inflammatory response 
favouring Leishmania parasite infection","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","ADORA2B mediated anti-inflammatory cytokines production","Biosynth
esis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{GCK}

> <broad_moa>
{"glucokinase inhibitor"}

> <synonyms>
{50264-69-2,50264692,lonidamine,"1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid","1(2,4Dichlorobenzyl)1Hindazole3carboxylic acid","Diclondazolic acid",Doridamina,DICA,Lonidamina,Lonidaminum,Loni
damin,"AF 1890","1-((2,4-dichlorophenyl)methyl)-1H-indazole-3-carboxylic acid","1((2,4dichlorophenyl)methyl)1Hindazole3carboxylic acid",1-(2,1(2,4-Dichlorbenzyl)-i,4Dichlorbenzyl)i,T0239,S2610,Lonidam
ine}

> <pdid>
PD002694

> <targets>
{Others,Apoptosis,Hexokinase,Mitochondrial Metabolism}

> <classes>
{Others,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{39562}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    9.0964   -0.7233    0.0000 C   0  0
    7.8010   -1.4797    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    5.1852    3.0091    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    2.5923    1.5001    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -4.9999    0.6696    0.0000 O   0  0
   -6.2788   -0.1141    0.0000 C   0  0  2  0  0  0
   -7.5963    0.6047    0.0000 C   0  0
   -8.8766   -0.1768    0.0000 N   0  0
   -7.6335    2.1051    0.0000 C   0  0
   -8.9502    2.8235    0.0000 O   0  0
   -6.2395   -1.6136    0.0000 C   0  0  2  0  0  0
   -7.5185   -2.3974    0.0000 O   0  0
   -4.9213   -2.3293    0.0000 C   0  0  2  0  0  0
   -4.8820   -3.8288    0.0000 O   0  0
   -3.6423   -1.5456    0.0000 C   0  0  1  0  0  0
   -2.3422   -2.2936    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 18  1  0
 29 30  1  6
 18 31  1  0
 32 31  1  1
 32 16  1  0
 32 33  1  0
 33 11  1  0
 33 34  1  1
  9 35  1  0
 35  3  1  0
 35 36  1  1
M  END
> <name>
CCI_2022

> <id>
32020

> <plate>
HYCPK24636

> <well>
F17

> <supplier_cmpd_name>
Hygromycin B

> <ctcr_id>
2015

> <supplier_cmpd_id>
HY-B0490

> <smiles>
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H]3OC4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@@H]3[C@@H]2O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum2_000918,Spectrum2000918,Spectrum2-000918,"Spectrum2 000918",BSPBio_002516,BSPBio002516,BSPBio-002516,"BSPBio 002516",SPECTRUM1505362,SPBio_000796,SPBio000796,SPBio-000796,"SPBio 000796",CHEM
BL3039137,CCG-39049,CCG39049,NCGC00178623-01,NCGC0017862301,1505362,"HYGROMYCIN B"}

> <pdid>
PD000911

> <targets>
{}

> <classes>
{"anthelmintic; LD50 ip (rat) 63mg/Kg",antibacterial}

> <pubchem_cids>
{6728943}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
CCI_2022

> <id>
32021

> <plate>
HYCPK24644

> <well>
K8

> <supplier_cmpd_name>
Niflumic acid

> <ctcr_id>
3764

> <supplier_cmpd_id>
HY-B0493

> <smiles>
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{ALDH1A1,KMT2A,MEN1,CYP2C9,KCNT2,TTR,PTGS2,NFKB1,LEF,GMNN,PKM,LMNA,TEAD4,GPR35,HIF1A,CYP3A4,CYP1A2,DHODH,PMP22,RORC,SOX18,UGT1A1,PTGS1,TRPC4,TRPA1,ANO1,CLCNKA,CLCNKB,KCNQ1,CLCN1,PLA2G1B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein","Other cytosolic protein","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor","Ion channel",Oxidoreductase,Reade
r,"Cytochrome P450",Protease,"Family A G protein-coupled receptor","Nuclear receptor",Transferase,"Voltage-gated ion channel","Other ion channel",Hydrolase,Bromodomain,"Cytochrome P450 family 2","Meta
llo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Chloride ch
annel","Potassium channels","Cytochrome P450 family 2C","Metallo protease MAE clan","Carboxylic acid receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfami
ly 1 group F","Calcium-activated chloride channel","Voltage-gated potassium channel","Cytochrome P450 2C9","Metallo protease M34 family","Kynurenic acid receptor","Cytochrome P450 3A4","Cytochrome P45
0 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels","Other protein targets",Receptors,"Cytochrome P450","Voltage-gated ion channels",Transthyretin,"Eicosanoid turnover","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","
1.-.-.- Oxidoreductases","Nuclear hormone receptors","UDP glucuronosyltransferases (UGT)","Other ion channels","Glycerophospholipid turnover","CYP2 family: drug metabolising subset","Potassium channel
s",Cyclooxygenase,"Orphan and other 7TM receptors","CYP3 family","CYP1 family","1F. Retinoic acid-related orphans","Transient Receptor Potential channels","Chloride channels","Phospholipase A<sub>2</s
ub>","Calcium- and sodium-activated potassium channels","Class A Orphans","Calcium activated chloride channel","ClC family","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Cellular responses to external stimuli","Developmental Biology","Transport of small molecules"
,"Muscle contraction","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Metabolism of carbohydrates","RNA Polymeras
e II Transcription","Cellular responses to stress","Metabolism of nucleotides","Nervous system development","Diseases of metabolism","Ion channel transport","Cardiac conduction","Phase I - Functionali
zation of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","Mitotic G1 phase and
 G1/S transition","Glucose metabolism","M Phase","Generic Transcription Pathway","GPCR ligand binding","Cellular response to hypoxia","Nucleobase biosynthesis","EGR2 and SOX10-mediated initiation of S
chwann cell myelination","Metabolic disorders of biological oxidation enzymes","Fatty acid metabolism","Axon guidance","Stimuli-sensing channels","Phase 2 - plateau phase","Phospholipid metabolism","E
thanol oxidation","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Biosynthesis of DPA-derived SPMs","Interleukin-1 family signaling","Uptake and function of anthrax tox
ins","G1/S Transition",Glycolysis,"Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Biosynthesis of DHA-derived SPMs","Pyrimidine biosynthesis","Defective UGT1A1 causes hyperbilirubinemia","Arachidonic acid metabolism","Netrin-1 signaling","TRP channels","Glycerop
hospholipid biosynthesis",Xenobiotics,"Visual phototransduction","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","Activation of the pre-replicative complex","Mitotic Anaphase","RUNX3 regulates
 YAP1-mediated transcription","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Role of second messengers in net
rin-1 signaling","Acyl chain remodelling of PC","CYP2E1 reactions","The canonical retinoid cycle in rods (twilight vision)","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassemb
ly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ANO1,CLCN1,CLCNKA,CLCNKB,KCNQ1,PLA2G1B,PLA2G4A,PTGS1,PTGS2,UGT1A9}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{4394-00-7,4394007,Nifluril,Forenol,Landruma,"Nifluminic acid","Acido niflumico","Acide niflumique","Acide niflumique (INN-French)","Acide niflumique (INNFrench)","Acido niflumico (INN-Spanish)","Acid
o niflumico (INNSpanish)","Acidum niflumicum (INN-Latin)","Acidum niflumicum (INNLatin)","UP 83",2-((3-(trifluoromethyl)phen,2((3(trifluoromethyl)phen,T0693,S3018,1502015,Prestw-255,"Niflumic acid","N
IFLUMIC ACID"}

> <pdid>
PD001431

> <targets>
{GABA Receptor,Chloride Channel}

> <classes>
{Neuronal Signaling,analgesic,antiinflammatory,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{4488}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9038    5.2484    0.0000 Cl  0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
32022

> <plate>
HYCPK24644

> <well>
O6

> <supplier_cmpd_name>
Lamotrigine

> <ctcr_id>
4982

> <supplier_cmpd_id>
HY-B0495

> <smiles>
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl

> <pd_targets>
{CYP2D6,MAPK1,BLM,DFRA17,SCN2A,SCN1A,SCN3A,SCN10A,PMP22,CHRM1,SCN4A,SCN5A,SCN9A,SCN11A,SCN7A,SCN8A,CACNA1E,ADORA1,ADORA2A,ADRA1A,ADRA2A,ADRB1,DRD1,DRD5,DRD2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,G
ABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,HRH1,OPRK1,CHRNA1,HTR2A,HTR3A,GRIA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Cytochrome P450",Kinase,Oxidoreductase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","C
ytochrome P450 family 2","Protein Kinase","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","GABA-A receptor","Peptide receptor (family A GPCR)",
"Nicotinic acetylcholine receptor","5HT3 receptor","Ionotropic glutamate receptor","Cytochrome P450 family 2D","CMGC protein kinase group","Monoamine receptor","Nucleotide-like receptor (family A GPCR
)","Short peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor alpha subunit","AMPA receptor","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Acetylcholine receptor","Adenosine
 receptor","Adrenergic receptor","Dopamine receptor","Histamine receptor","Opioid receptor","Serotonin receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","CYP2 family: drug metabolising subset
","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated sodium channels","Acetylcholine receptors (muscarinic)","Voltage-gated calcium channels","Adenosine receptors",Adrenoceptors,"Dopamine 
receptors","Histamine receptors","Opioid receptors","Nicotinic acetylcholine receptors","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","Ionotropic glutamate receptors","Mitogen-activated
 protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","DNA Repair","Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Metabolism of proteins","Biological oxidations","Inn
ate Immune System","DNA Double-Strand Break Repair","Nervous system development","Signaling by GPCR","Integration of energy metabolism","Infectious disease","RNA Polymerase II Transcription","Transmis
sion across Chemical Synapses","Post-translational protein modification","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Homology Directed Repair","Axon guidance","EGR2 and S
OX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Regulation of insulin secretion","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and pos
tsynaptic signal transmission","Asparagine N-linked glycosylation","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","L1CAM interactions","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2","Acetylcholine binding and dow
nstream events","Transport to the Golgi and subsequent modification",Xenobiotics,"MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","Interaction between L1 and A
nkyrins","Amine ligand-binding receptors","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","MECP2 regulates neuronal receptors and channels
","Postsynaptic nicotinic acetylcholine receptors","ER to Golgi Anterograde Transport","CYP2E1 reactions","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine
 receptors","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Dopamine receptors","Histamine receptors","Highly calcium permeable postsynaptic nicotinic
 acetylcholine receptors","Serotonin receptors","Cargo concentration in the ER","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange"
,"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"serotonin receptor antagonist","sodium channel blocker"}

> <synonyms>
{lamotrigine,84057-84-1,84057841,"6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine","6(2,3Dichlorophenyl)1,2,4triazine3,5diamine",Lamictal,"Lamictal Cd","Lamictal XR","Lamotriginum (Latin)","Lamotrig
ina (Spanish)",Lamotriginum,"BW 430C",BW-430C,BW430C,Lamotrigina,"Lamictal ODT",3,5-Diamino-6-(2,5Diamino6(2,3-dichl,3dichl,T0680,SAM001246697,1505610,Prestw-1492,Lamotrigine,CPD000058464,LAMOTRIGINE}

> <pdid>
PD000352

> <targets>
{Autophagy,Sodium Channel}

> <classes>
{anticonvulsant,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3878}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 Cl  0  0
   -1.3102   -9.7511    0.0000 N   0  3
   -0.0124  -10.5034    0.0000 O   0  5
   -2.6103  -10.4993    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
CCI_2022

> <id>
32023

> <plate>
HYCPK24645

> <well>
I4

> <supplier_cmpd_name>
Niclosamide

> <ctcr_id>
164

> <supplier_cmpd_id>
HY-B0497

> <smiles>
Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O

> <pd_targets>
{PMP22,REP,FTL,LMNA,SMN1,TSHR,CYP2C19,NFO,PKM,NPC1,TP53,SRC,AKT1,CYP1A2,PDPK1,LYN,KCNT1,HIF1A,ALDH1A1,KMT2A,MEN1,THPO,GSK3B,CYP3A4,KDR,G6PD-6PGL,HTT,LEF,BLM,CHRM1,CYP2D6,KIT,TEK,JAK2,AURKA,MAPT,RORC,F
GFR1,RAB9A,GMNN,CYP2C9,EGFR,PYK,AMPC,MTOR,STAT3,NPY4R}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Membrane receptor",Transporter,"Transcription factor","Other cytosolic protein",Reader,"Family A G protein-coupled recept
or","Cytochrome P450",Hydrolase,Kinase,Oxidoreductase,Protease,"Nuclear receptor",Transferase,"Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Pr
otein Kinase","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 3","Metallo protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cysteine protease",
"Tudor domain","Glycohormone receptor","Cytochrome P450 family 2C","TK protein kinase group","AGC protein kinase group","Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 family 
3A","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450 family 2D","Other protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Atypical prote
in kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 2C19","Tyrosine protein kinase Src family","AGC protein kinase AKT family","Cytochrome P450 1A1","AGC protein kinase PDK1 sub
family","CMGC protein kinase GSK family","Cytochrome P450 3A4","Tyrosine protein kinase VEGFR family","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2D6","Tyrosine protein kin
ase PDGFR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase JakA family","Other protein kinase AUR family","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein
 kinase FGFR family","Cytochrome P450 2C9","Tyrosine protein kinase EGFR family","Cysteine protease C1A family","Atypical protein kinase PIKK family","Neuropeptide Y receptor","Atypical protein kinase
 FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Ion channels","Anti-infective targets","G protein-coupled receptors","Cytochrome P450","2.7.1.40 Pyruvate kinases","SLC superfamily of solute c
arriers","Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Nuclear hormone receptors","Transcription factors","Viral protein targets","Glycoprotein hormone receptors","CYP2 fa
mily: drug metabolising subset","SLC65 NPC-type cholesterol transporters","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CYP1 family","Potassium channels","CMGC: Containing CDK",MAPK,GSK
3,"CLK families","CYP3 family","Acetylcholine receptors (muscarinic)","1F. Retinoic acid-related orphans",Atypical,"STAT transcription factors","Neuropeptide Y receptors","Coronavirus (CoV) proteins",
"TK: Tyrosine kinase","Akt (Protein kinase B","PKB) family","PDK1 family","Calcium- and sodium-activated potassium channels","Glycogen synthase kinase (GSK) family","Other protein kinases","Phosphatid
yl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","GSK subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","FRAP subfamily","Src famil
y","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Janus kinase 
(JakA) family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Vesicle-mediated transport","Cell Cycle","Metabolism of RNA",Metabolism,"Transport of small molecules","Signal Transduction","Gene expression (Transcription)","Cellul
ar responses to external stimuli",Hemostasis,"DNA Repair","Neuronal System","Nervous system development","Infectious disease","Membrane Trafficking",Mitotic,"Metabolism of non-coding RNA","Biological 
oxidations","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Cell Cycle Checkpoints","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","
Cellular responses to stress","Platelet activation","signaling and aggregation","Metabolism of lipids","DNA Double-Strand Break Repair","Signaling by GPCR","Diseases of signal transduction by growth f
actor receptors and second messengers","MAPK family signaling cascades","Transmission across Chemical Synapses","Signaling by Rho GTPases","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","SARS-CoV Infections","trans-Golgi Network Vesicle Budding","M Phase","snRNP Assembly","Leishmania infection","Phase I - Functionalization of compounds","Glucose metabolism","Plasma lipoprotein cl
earance","G1/S DNA Damage Checkpoints","Signaling by NTRKs","Generic Transcription Pathway","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresol
ving mediators (SPMs)","Signaling by VEGF","Uptake and actions of bacterial toxins","Homology Directed Repair","GPCR ligand binding","Signaling by KIT in disease","MAPK1/MAPK3 signaling","Mitotic G1 p
hase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by FGFR in disease","Rho GTPase cycle","GPCR downstream signalling","SARS-CoV-1 Infection","Golgi
 Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type",Glycolysis,"LDL clearance","p53-Dependent G1/S
 DNA damage checkpoint","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of
 DHA-derived SPMs","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by MECP2","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","C
lass A/1 (Rhodopsin-like receptors)","Drug resistance of KIT mutants","RAF/MAP kinase cascade","G1 Phase","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","
Signaling by FGFR1 in disease","RHOBTB GTPase Cycle","G1/S Transition","G alpha (q) signalling events","SARS-CoV-2 Infection","SARS-CoV-1 Genome Replication and Transcription","Mitotic Anaphase","Anti
-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Signalling to ERKs","Regulation of TP53 Activity","Biosynthesis of maresins","VEGFR2
 mediated cell proliferation","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","Dasatinib-resistant KIT mutants","Cyclin D as
sociated events in G1","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","FGFR1 mutant receptor activation","RHOBTB3 ATPase cycle","Activation of the pre-repl
icative complex","Gastrin-CREB signalling pathway via PKC and MAPK","SARS-CoV-2 Genome Replication and Transcription","Peptide ligand-binding receptors","Replication of the SARS-CoV-1 genome","Nuclear
 Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Stabilization of p53","Signalling to RAS","Regulation of TP53 Expression and Degradation","Arom
atic amines can be N-hydroxylated or N-dealkylated by CYP1A2","FCGR3A-mediated IL10 synthesis","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholin
e receptors","Regulation of TP53 Activity through Phosphorylation","Activation of AMPK downstream of NMDARs","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","Replicat
ion of the SARS-CoV-2 genome","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Regula
tion of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"DNA replication inhibitor","STAT inhibitor"}

> <synonyms>
{50-65-7,50657,5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide,5ChloroN(2chloro4nitrophenyl)2hydroxybenzamide,Niclocide,Bayluscid,Phenasal,Tredemine,Fenasal,Yomesan,"2',5-Dichloro-4'-nitrosalic
ylanilide","2',5Dichloro4'nitrosalicylanilide",Dichlosale,Helmiantin,Atenase,Cestocid,Devermin,Devermine,Iomesan,Iomezan,T0711,N3510,1503265,Prestw-40,Niclosamide,NICLOSAMIDE,niclosamide}

> <pdid>
PD001014

> <targets>
{Antibiotic,Parasite,STAT}

> <classes>
{teniacide,anthelmintic,Anti-infection,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{4477}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -2.6933   -6.3162    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -1.6916   -5.2000    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7616   -9.1692    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 21 16  1  0
  2 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
CCI_2022

> <id>
32024

> <plate>
HYCPK24638

> <well>
E15

> <supplier_cmpd_name>
Bindarit

> <ctcr_id>
3543

> <supplier_cmpd_id>
HY-B0498

> <smiles>
CC(C)(OCc1nn(Cc2ccccc2)c3ccccc13)C(O)=O

> <pd_targets>
{FABP4}

> <pathway_gtopdb>
{"Auxiliary transport protein","Fatty acid binding protein family"}

> <pathway_chembl>
{"Other protein targets","Fatty acid-binding proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Triglyceride metabolism","Triglyceride catabolism"}

> <broad_targets>
{CCL2,CCL7,CCL8}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{Bindarit,130641-38-2,130641382,"2-((1-Benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid","2((1Benzyl1Hindazol3yl)methoxy)2methylpropanoic acid",AF2838,UNII-JQ11LH711M,UNIIJQ11LH711M,"AF 2838","2
-((1-benzylindazol-3-yl)methoxy)-2-methylpropanoic acid","2((1benzylindazol3yl)methoxy)2methylpropanoic acid","2-((1-benzyl-1h-indazol-3-yl)methoxy)-2-methylpropanoic acid","2((1benzyl1hindazol3yl)met
hoxy)2methylpropanoic acid",AF-2838,T6413,S3032}

> <pdid>
PD010501

> <targets>
{Others,CCR}

> <classes>
{Others,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{71354}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
M  END
> <name>
CCI_2022

> <id>
32025

> <plate>
HYCPK24638

> <well>
E17

> <supplier_cmpd_name>
2-Thiouracil

> <ctcr_id>
11326

> <supplier_cmpd_id>
HY-B0503

> <smiles>
O=c1[nH]c(=S)[nH]cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{ERACI,6-Thiouracil,6Thiouracil,2-thiouracil,2thiouracil,Thiouracil,141-90-2,141902,4-Hydroxy-2-mercaptopyrimidine,4Hydroxy2mercaptopyrimidine,Deracil,2-Mercaptopyrimidin-4-ol,2Mercaptopyrimidin4ol,"2
-thioxo-2,3-dihydropyrimidin-4(1H)-one","2thioxo2,3dihydropyrimidin4(1H)one",Antagothyroid,Antagothyroil,Nobilen,2-Mercapto-4-hydroxypyrimidine,2Mercapto4hydroxypyrimidine,4(1H)-Pyrimidinone,4(1H)Pyri
midinone,2,3-dih,3dih}

> <pdid>
PD001670

> <targets>
{"Thyroid peripheral conversion"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{1269845}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
M  END
> <name>
CCI_2022

> <id>
32026

> <plate>
HYCPK24633

> <well>
B11

> <supplier_cmpd_name>
Creatinine

> <ctcr_id>
12173

> <supplier_cmpd_id>
HY-B0504

> <smiles>
CN1CC(=O)N=C1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"creatinine tautomer",Creatinine-(methyl-13C),Creatinine(methyl13C),krebiozen,1173022-95-1,1173022951,DTXSID8045987,AMY8979,1-methyl-2-amino-imidazol-4-one,1methyl2aminoimidazol4one,HY-B0504,HYB0504,
2-imino-1-methyl-4-imidazolidinone,2imino1methyl4imidazolidinone,"EINECS 200-466-7","EINECS 2004667","NSC 13123",DB11846,"4-ACETYL-2,4-DICHLOROPHENYLETHER","4ACETYL2,4DICHLOROPHENYLETHER",AK1,T0496,Cr
eatinine}

> <pdid>

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{137319715}

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -2.6108    5.9949    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
    7.6990    3.0025    0.0000 C   0  0
    7.6990    1.5025    0.0000 C   0  0
    6.3997    0.7529    0.0000 O   0  0
    8.9990    0.7525    0.0000 C   0  0
   10.2983    1.5020    0.0000 O   0  0
    8.9990   -0.7475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
32027

> <plate>
HYCPK24644

> <well>
H6

> <supplier_cmpd_name>
Trimethoprim (lactate)

> <ctcr_id>
15683

> <supplier_cmpd_id>
HY-B0510C

> <smiles>
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.CC(O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0510C,"Trimethoprim (lactate)","Trimethoprim (lactate)"}

> <pdid>

> <targets>
{Antibiotic,Antifolate,Bacterial}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    5.7796   -5.7206    0.0000 O   0  0
    6.3873   -4.3492    0.0000 C   0  0
    7.8788   -4.1903    0.0000 O   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.7115    0.3949    0.0000 N   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -4.6016   -1.4952    0.0000 O   0  0
   -1.9615   -1.9133    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16  8  1  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32028

> <plate>
HYCPK24635

> <well>
G10

> <supplier_cmpd_name>
Biotin

> <ctcr_id>
670

> <supplier_cmpd_id>
HY-B0511

> <smiles>
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

> <pd_targets>
{LMNA,PKM,L3MBTL1,ABL1,RIN1,IDE,PCCB,HLCS,MCCC2,ACACB,MCCC1,PC,PCCA,ACACA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Reader,Kinase,Ligase,"Methyl-lysine/arginine binding protein","Protein Kinase","MBT domain","TK protein kinase group","Tyrosine protein kinase Ab
l family"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases","Peptidases and proteinases","Carboxylases and decarboxylases","ME: Metallo (M) Peptidases",Carboxylases,"M16: Pitrilysin"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Metabolism of proteins",Disease,Mitotic,"Metabolism of carbohydrates","RNA Polymerase II Transcription","Post-translational protein modifica
tion","Diseases of metabolism","Metabolism of lipids","M Phase","Glucose metabolism","Generic Transcription Pathway",Deubiquitination,"Defects in vitamin and cofactor metabolism","Metabolism of steroi
ds","Mitotic Metaphase and Anaphase",Glycolysis,"Transcriptional Regulation by TP53","Ub-specific processing proteases","Defects in biotin (Btn) metabolism","Regulation of cholesterol biosynthesis by 
SREBP (SREBF)","Mitotic Anaphase","Regulation of TP53 Activity","Defective HLCS causes multiple carboxylase deficiency","Activation of gene expression by SREBF (SREBP)","Nuclear Envelope (NE) Reassemb
ly","Regulation of TP53 Activity through Methylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACACA,ACACB,HLCS,MCCC1,MCCC2,PC,PCCA,PCCB,SLC5A6}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"(+)-cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid","(+)cisHexahydro2oxo1Hthieno(3,4)imidazole4valeric acid","(+) cis Hexahydro 2 oxo 1H thieno(3,4)imidazole 4 valeric acid",biotin,d-bio
tin,dbiotin,"d biotin",58-85-5,58855,"58 85 5",v,Prestw-418,Biotin}

> <pdid>
PD001108

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{171548}

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
CCI_2022

> <id>
32029

> <plate>
HYCPK24644

> <well>
H3

> <supplier_cmpd_name>
Methylthiouracil

> <ctcr_id>
3641

> <supplier_cmpd_id>
HY-B0513

> <smiles>
CC1=CC(=S)NC(=S)N1

> <pd_targets>
{FFP,ALD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{6308-38-9,6308389,"6-methylpyrimidine-2,4(1H,3H)-dithione","6methylpyrimidine2,4(1H,3H)dithione","6-methyl-1H-pyrimidine-2,4-dithione","6methyl1Hpyrimidine2,4dithione","6-methylpyrimidine-2,4-dithiol
","6methylpyrimidine2,4dithiol","2,4(1H,3H)-Pyrimidinedithione, 6-methyl-","2,4(1H,3H)Pyrimidinedithione, 6methyl",MLS000737051,"2,4-dimercapto-6-methylpyrimidine","2,4dimercapto6methylpyrimidine",SMR
000394007,2,"4 (1H",3H)-Pyr,3H)Pyr,T0304,NSC42028,"NSC 42028",Methylthiouracil}

> <pdid>
PD001856

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{816944}

$$$$
CCI_2022
  SciTegic11012413012D

 21 19  0  0  0  0            999 V2000
    8.3882   -4.3644    0.0000 H   0  3
    5.8882   -4.3644    0.0000 Cl  0  5
    2.4293  -10.0042    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 N   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 O   0  0
   -4.0097   -3.2952    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32030

> <plate>
HYCPK24635

> <well>
G6

> <supplier_cmpd_name>
Articaine (hydrochloride)

> <ctcr_id>
1648

> <supplier_cmpd_id>
HY-B0516

> <smiles>
[H+].[Cl-].CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC

> <pd_targets>
{SCN1A,SCN2A,SCN3A,AMPC,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP1A2,CYP3A4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Hydrolase,"Cytochrome P450","Voltage-gated sodium channel","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 1A","Cytochro
me P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substra
te type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{AKOS015896265,"ARTICAINE HYDROCHLORIDE",23964-57-0,23964570,"Articaine HCl",Ultracaine,"Carticaine hydrochloride","Articaine (hydrochloride)","HOE 045",Ultracain,Hoe-045,Hoe045,"HOE 40045","Hoe-045 (
free base)","Hoe045 (free base)",MFCD00190157,Septanest,DSSTox_CID_,DSSToxCID,DSSTox-CID-,"DSSTox CID",T2131,Prestw-1032,"Articaine hydrochloride"}

> <pdid>
PD009409

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46856326,32169}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.9382   -3.3425    0.0000 C   0  0
    6.4381   -3.3203    0.0000 C   0  0
    7.2073   -4.6081    0.0000 C   0  0
    6.4766   -5.9181    0.0000 C   0  0
    4.9767   -5.9403    0.0000 C   0  0
    4.2076   -4.6525    0.0000 C   0  0
    4.8949   -0.7436    0.0000 C   0  0
    6.3947   -0.7167    0.0000 C   0  0
    7.1214    0.5956    0.0000 C   0  0
    6.3483    1.8810    0.0000 C   0  0
    4.8485    1.8542    0.0000 C   0  0
    4.1218    0.5419    0.0000 C   0  0
   11.0072   -0.0912    0.0000 C   0  0
   11.0072   -1.5912    0.0000 S   0  0
   11.0072   -3.0912    0.0000 O   0  0
    9.7080   -2.3408    0.0000 O   0  0
   12.3065   -2.3408    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
CCI_2022

> <id>
32031

> <plate>
HYCPK24640

> <well>
G20

> <supplier_cmpd_name>
Benztropine (mesylate)

> <ctcr_id>
2777

> <supplier_cmpd_id>
HY-B0520A

> <smiles>
CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4.C[S](O)(=O)=O

> <pd_targets>
{REP,TSHR,CHRM1,LEF,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Metallo protease","Cytochrome
 P450 family 2","Glycohormone receptor","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 2D","Acetylcholine receptor","Metallo protease M34 family","Cytochrome P450 2D6"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Anti-infective targets","G protein-coupled receptors","Cytochrome P450","Viral protein targets","Glycoprotein hormone receptors","Acetylcholine receptors (m
uscarinic)","CYP2 family: drug metabolising subset","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Biological oxidations","SARS-CoV Infections","Leishmania infection","GPCR ligand binding","Uptake and actions of bac
terial toxins","Phase I - Functionalization of compounds","SARS-CoV-1 Infection","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Uptake and function of anthrax toxins
","Cytochrome P450 - arranged by substrate type","SARS-CoV-1 Genome Replication and Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors"
,Xenobiotics,"Replication of the SARS-CoV-1 genome","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CYP2E1 reactions"}

> <broad_targets>
{CHRM1,HRH1,SLC6A3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"BENZTROPINE MESYLATE",132-17-2,132172,"132 17 2","Cogentin mesylate","Benztropine (mesylate)",MLS000737056,NSC42199,"Benzotropine mesylate",SMR000394012,"Cobrentin methanesulfonate","MK 02",3-(Benzh
ydryloxy)-8-methyl-8-azabicyclo(3.2.1)octa,3(Benzhydryloxy)8methyl8azabicyclo(3.2.1)octa,T1336,SAM002548938,"NSC 42199","Benztropine mesylate",CPD000394012}

> <pdid>
PD010149

> <targets>
{Dopamine Receptor,Histamine Receptor,mAChR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{238053,5351770}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <name>
CCI_2022

> <id>
32032

> <plate>
HYCPK24635

> <well>
E22

> <supplier_cmpd_name>
Altrenogest

> <ctcr_id>
4894

> <supplier_cmpd_id>
HY-B0521

> <smiles>
CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC=C

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PGR}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{850-52-2,850522,NCGC00183119-01,NCGC0018311901,SCHEMBL3875096,CHEMBL2138313,AKOS015896699,DB-056845,DB056845,FT-0661535,FT0661535,T0870,S3167,Altrenogest}

> <pdid>
PD000329

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{13324}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.0987   -0.7504    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 N   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -7.7045   -0.0001    0.0000 O   0  0
   -5.3228   -1.2136    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
32033

> <plate>
HYCPK24633

> <well>
B3

> <supplier_cmpd_name>
Anagrelide (hydrochloride)

> <ctcr_id>
15951

> <supplier_cmpd_id>
HY-B0523A

> <smiles>
Cl.Clc1ccc2NC3=NC(=O)CN3Cc2c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BL4162A,HY-B0523A,"Anagrelide (hydrochloride)","Anagrelide (hydrochloride)"}

> <pdid>

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16  5  1  0
 16 10  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
CCI_2022

> <id>
32034

> <plate>
HYCPK24644

> <well>
J20

> <supplier_cmpd_name>
Flumequine

> <ctcr_id>
3707

> <supplier_cmpd_id>
HY-B0526

> <smiles>
CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O

> <pd_targets>
{ALD}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{flumequine,42835-25-6,42835256,R-802,R802,Apurone,Flumigal,MLS000069546,CHEBI:85269,MFCD00079298,NCGC00018211-03,NCGC0001821103,Flumequinum,Flumequino,Flumiquil,Flumisol,Imequyl,SMR000058826,Flumix,"
R 802 (bactericide)",DSSTox_CID_25623,DSSToxCID25623,DSSTox-CID-25623,"DSSTox CID 25623",DSSTox_RID_81008,DSSToxRID81008,DSSTox-RID-81008,"DSSTox RID 81008",DSSTox_GSID_45623,DSSToxGSID45623,DSSTox-GS
ID-45623,"DSSTox GSID 45623",T1060,1500992,Prestw-204,Flumequine,FLUMEQUINE}

> <pdid>
PD001520

> <targets>
{Antibiotic,Bacterial,Topoisomerase}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3374}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    9.4554   -0.4782    0.0000 Cl  0  0
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
32035

> <plate>
HYCPK24638

> <well>
E21

> <supplier_cmpd_name>
Amitriptyline (hydrochloride)

> <ctcr_id>
16053

> <supplier_cmpd_id>
HY-B0527A

> <smiles>
Cl.CN(C)CCC=C1c2ccccc2CCc3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0527A,"Amitriptyline (hydrochloride)","Amitriptyline (hydrochloride)"}

> <pdid>
PD010103

> <targets>
{5-HT Receptor,Adrenergic Receptor,Histamine Receptor,mAChR,Serotonin Transporter,Sodium Channel,Trk Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    8.9445    3.7607    0.0000 Na  0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0  2  0  0  0
    2.4003    6.5149    0.0000 N   0  0
    2.6386    7.9967    0.0000 C   0  0
    1.4749    8.9431    0.0000 O   0  0
    4.0407    8.5321    0.0000 N   0  0
    5.2752    7.7026    0.0000 C   0  0
    6.4445    8.6421    0.0000 C   0  0
    5.9123   10.0445    0.0000 N   0  0
    4.4140    9.9717    0.0000 C   0  0
    3.4676   11.1354    0.0000 O   0  0
   -0.1661    6.9264    0.0000 C   0  0
    0.0695    8.4079    0.0000 C   0  0
   -1.0956    9.3527    0.0000 C   0  0
   -2.4963    8.8161    0.0000 C   0  0
   -2.7320    7.3348    0.0000 C   0  0
   -1.5670    6.3899    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29  6  1  0
 29 30  1  0
 30  3  1  0
 30 31  1  6
 31 32  1  0
 31 33  2  0
M  CHG  2   1   1  32  -1
M  END
> <name>
CCI_2022

> <id>
32036

> <plate>
HYCPK24636

> <well>
J17

> <supplier_cmpd_name>
Azlocillin (sodium salt)

> <ctcr_id>
1366

> <supplier_cmpd_id>
HY-B0529A

> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW82,"AZLOCILLIN SODIUM","Azlocillin sodium salt",Azlin,Securopen,37091-65-9,37091659,"Monosodium azlocillin","Azlocillin (sodium salt)",UNII-DWV1EFW947,UNIIDWV1EFW947,CHEBI:51864,DWV1EFW947,"Sodi
um azlocillin",MFCD07793330,C20H22N5O6SNa,"Azlocillin sodium (USP)","EINECS 2",T0049,Prestw-821,"Azlocillin sodium"}

> <pdid>

> <targets>
{Antibiotic,Bacterial,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{101834889,23685176}

$$$$
CCI_2022
  SciTegic11012413012D

 16 13  0  0  1  0            999 V2000
   16.6999    0.3750    0.0000 Cl  0  0
   10.4031    2.9990    0.0000 C   0  0
    9.1030    2.2508    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0  2  0  0  0
    7.7999    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.5969   -1.5008    0.0000 C   0  0
    1.2968   -2.2490    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   14.1999    0.3750    0.0000 Cl  0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
32037

> <plate>
HYCPK24636

> <well>
J11

> <supplier_cmpd_name>
Ethambutol (dihydrochloride)

> <ctcr_id>
11076

> <supplier_cmpd_id>
HY-B0535A

> <smiles>
Cl.CC[C@H](NCCN[C@@H](CC)CO)CO.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Ethambutol dihydrochloride","Ethambutol Hydrochloride","Ethambutol HCL",1070-11-7,1070117,Myambutol,"Ethambutol (dihydrochloride)",UNII-QE4VW5FO07,UNIIQE4VW5FO07,"CL 40881",QE4VW5FO07,Dadibutol,DSST
ox_CID_25345,DSSToxCID25345,DSSTox-CID-25345,"DSSTox CID 25345",DSSTox_RID_80813,DSSToxRID80813,DSSTox-RID-80813,"DSSTox RID 80813",DSSTox_GSID_45345,DSSToxGSID45345,DSSTox-GSID-45345,"DSSTox GSID 453
45",(,T0810}

> <pdid>
PD003004

> <targets>
{Antifungal,Antibiotic,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{14051}

$$$$
CCI_2022
  SciTegic11012413012D

 39 38  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 O   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
  -15.5875   -1.5348    0.0000 C   0  0
  -16.8904   -0.7916    0.0000 N   0  0
  -15.5802   -3.0348    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3990   -1.8928    0.0000 O   0  0
    7.6982   -1.1432    0.0000 C   0  0
    8.9982   -1.8932    0.0000 C   0  0
   10.2982   -1.1432    0.0000 S   0  0
   10.2982    0.3568    0.0000 O   0  0
   11.5975   -1.8928    0.0000 O   0  0
   11.5971   -0.3930    0.0000 O   0  0
   14.0989   -1.8928    0.0000 O   0  0
   15.3982   -1.1432    0.0000 C   0  0
   16.6982   -1.8932    0.0000 C   0  0
   17.9982   -1.1432    0.0000 S   0  0
   17.9982    0.3568    0.0000 O   0  0
   19.2975   -1.8928    0.0000 O   0  0
   19.2971   -0.3930    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
M  END
> <name>
CCI_2022

> <id>
32038

> <plate>
HYCPK24646

> <well>
A16

> <supplier_cmpd_name>
Pentamidine (isethionate)

> <ctcr_id>
1074

> <supplier_cmpd_id>
HY-B0537B

> <smiles>
NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1.OCC[S](O)(=O)=O.OCC[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PENTAMIDINE ISETHIONATE",140-64-7,140647,"Pentamidine isethionate salt","Pentamidine diisethionate","Pentamidine isetionate",Pentacarinat,Nebupent,"Pentamidine (isethionate)",UNII-V2P3K60DA2,UNIIV2P
3K60DA2,"Pentaminide isetionate","Pentamidine isothi",T1654,Prestw-553,"Pentamidine isethionate"}

> <pdid>

> <targets>
{Antibiotic,Bacterial,Fungal,Parasite,Phosphatase}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{8813}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    4.9852    2.6764    0.0000 Cl  0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4012   -2.9095    0.0000 C   0  0
    0.4925   -4.1079    0.0000 C   0  0
    1.0734   -5.4909    0.0000 C   0  0
    2.5615   -5.6793    0.0000 N   0  0
    3.4687   -4.4848    0.0000 C   0  0
    2.8879   -3.1018    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  5  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  6 22  2  0
 22  2  1  0
M  END
> <name>
CCI_2022

> <id>
32039

> <plate>
HYCPK24640

> <well>
I20

> <supplier_cmpd_name>
Desloratadine

> <ctcr_id>
6488

> <supplier_cmpd_id>
HY-B0539

> <smiles>
Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1

> <pd_targets>
{KMT2A,MEN1,GLRA1,GLRA2,GLRA3,GLRB,HRH1,HRH4,ADRA1B,LMNA,AMPC,TGR,SLC6A2,CHRM2,HTR2A,HRH2,CHRM4,CHRM5,SLC6A4,ABCB1,DRD3,CHRM3,HTR2C,ADRA2B,HTR2B,SLC6A3,CHRM1,HTR6}

> <pathway_gtopdb>
{"Epigenetic regulator","Ion channel","Membrane receptor","Other nuclear protein",Enzyme,Transporter,Reader,"Ligand-gated ion channel","Family A G protein-coupled receptor",Hydrolase,"Electrochemical 
transporter","Primary active transporter",Bromodomain,"Glycine receptor","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Monoamine receptor","SLC
06 neurotransmitter transporter family","ABCB subfamily","Histamine receptor","Adrenergic receptor","Acetylcholine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Histamine receptors",Adrenoceptors,"SLC6 neurotransmitter transpor
ter family","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","ABCB subfamily","Dopamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle",Disease,"Neuronal System",Metabolism,"Signaling by GPCR",Mitotic,"Disorders of transmembrane transporters","Infectious disease","Transmission across Chemical Synaps
es","Abacavir transport and metabolism","GPCR ligand binding","M Phase","SLC transporter disorders","Leishmania infection","Neurotransmitter clearance","Abacavir transmembrane transport","Class A/1 (R
hodopsin-like receptors)","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes orthostatic intolerance (OI)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft
","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Histamine 
receptors",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Desloratadine,100643-71-8,100643718,Clarinex,Descarboethoxyloratadine,Desloratidine,Neoclarityn,Sch-34117,Sch34117,Aerius,Azomyr,Denosin,"Sch 34117",Descarboethoxyoratidine,UNII-FVF865388R,UNIIFVF865
388R,MFCD00871949,CHEMBL1172,"Loratadine related compound a",C19H19ClN2,MLS000559042,S4012,SAM001246545,1505393,Prestw-1390,CPD000149358,DESLORATIDINE}

> <pdid>
PD000515

> <targets>
{"Histamine Receptor"}

> <classes>
{H1-antihistamine,"Neuronal Signaling"}

> <pubchem_cids>
{124087}

$$$$
CCI_2022
  SciTegic11012413012D

 49 46  0  0  1  0            999 V2000
   25.1938    0.6204    0.0000 O   0  0
   22.6938    0.6204    0.0000 O   0  0
   20.1938    0.6204    0.0000 O   0  0
   17.6938    0.6204    0.0000 O   0  0
   15.1938    0.6204    0.0000 O   0  0
   12.6938    0.6204    0.0000 O   0  0
   10.1938    0.6204    0.0000 O   0  0
    7.6938    0.6204    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    2.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.4333    2.7514    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 O   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2499    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2560    7.2863    0.0000 C   0  0
   -6.9050    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2176    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  6
 19 20  1  0
 21 18  1  6
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  6
 30 32  1  0
 32 21  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 35 18  1  0
 35 36  1  6
 35 37  1  0
 37 14  1  0
 27 38  1  6
 38 39  2  3
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 38  1  0
 12 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  6
 46 48  1  0
 48 10  1  0
 48 49  1  1
M  END
> <name>
CCI_2022

> <id>
32040

> <plate>
HYCPK24644

> <well>
M11

> <supplier_cmpd_name>
Ouabain (Octahydrate)

> <ctcr_id>
7278

> <supplier_cmpd_id>
HY-B0542

> <smiles>
O.O.O.O.O.O.O.O.C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
{ATP1A2,ATP1B1,GMNN,ATP1A1,ATP1A3,ATP1A4,ATP1B2,ATP1B3,FXYD2,LMNA,PMP22,TP53,KLF5,AMPC,STAT3,KCNH2}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Other nuclear protein","Transcription factor",Enzyme,"Ion channel","Primary active transporter",Hydrolase,"Voltage-gated ion channel","P-type ATPase","Potassium ch
annels","Sodium potassium ATPase","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Other protein targets","Ion channels",Transporters,"Transcription factors","Voltage-gated ion channels","P-type ATPases","STAT transcription factors","Potassium channels","P2C P-type ATPases","Volta
ge-gated potassium channels",Na<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Disease,"Muscle contraction",Mitotic,"Nervous system development","Cell Cycle Checkpoints","Transcriptional regulation of granulopoiesis","Diseases of signal tran
sduction by growth factor receptors and second messengers","Cardiac conduction","Infectious disease","Mitotic G1 phase and G1/S transition","M Phase","EGR2 and SOX10-mediated initiation of Schwann cel
l myelination","G1/S DNA Damage Checkpoints","Signaling by FGFR in disease","Phase 3 - rapid repolarisation","SARS-CoV Infections","G1/S Transition","Mitotic Metaphase and Anaphase","p53-Dependent G1/
S DNA damage checkpoint","Signaling by FGFR1 in disease","Potential therapeutics for SARS","Activation of the pre-replicative complex","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","FGFR1 
mutant receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation o
f the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{"Ouabain octahydrate",11018-89-6,11018896,"11018 89 6",G-Strophanthin,GStrophanthin,"G Strophanthin",UNII-1K0J875G48,UNII1K0J875G48,"UNII 1K0J875G48","Strophantine octahydrate",MFCD00149240,1K0J875G4
8,"Ouabain octahydrate, 96","Quabain octahydrate",S4016,Ouabain,"Ouabain (Octahydrate)"}

> <pdid>
PD002643

> <targets>
{Sodium Channel,Autophagy,Na+/K+ ATPase}

> <classes>
{Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{6364534}

$$$$
CCI_2022
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
M  END
> <name>
CCI_2022

> <id>
32041

> <plate>
HYCPK24643

> <well>
O18

> <supplier_cmpd_name>
Allylthiourea

> <ctcr_id>
6681

> <supplier_cmpd_id>
HY-B0543

> <smiles>
NC(=S)NCC=C

> <pd_targets>
{ALDH1A1,TSHR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","Leishmania infection","Ethanol oxidation","Leishmania parasite growth and survival","Anti-i
nflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"nitrification inhibitor"}

> <synonyms>
{N-Allylthiourea,NAllylthiourea,109-57-9,109579,Thiosinamine,1-Allyl-2-thiourea,1Allyl2thiourea,Rhodalline,Tiosinamine,1-Allylthiourea,1Allylthiourea,Aminosin,Thiosinamin,Allylthiocarbamide,Rhodallin,
"Thiourea, 2-propenyl-","Thiourea, 2propenyl",Thiocynamine,"Allyl thiourea",(2-Propenyl)thiourea,(2Propenyl)thiourea,Allylt,T0418,S4017,Allylthiourea}

> <pdid>
PD000187

> <targets>
{Others,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1549517}

$$$$
CCI_2022
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
    8.8933    0.7380    0.0000 Na  0  3
    6.3933    0.7380    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 O   0  5
    2.5951   -3.0039    0.0000 S   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 S   0  0
   -6.4773   -3.7652    0.0000 O   0  5
   -9.0751   -3.7791    0.0000 O   0  0
   -7.7722   -4.5220    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 18 24  1  0
 24 25  2  0
 25 15  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  CHG  4   1   1   2   1   3  -1  21  -1
M  END
> <name>
CCI_2022

> <id>
32042

> <plate>
HYCPK24635

> <well>
E10

> <supplier_cmpd_name>
Sodium Picosulfate

> <ctcr_id>
3078

> <supplier_cmpd_id>
HY-B0544

> <smiles>
[Na+].[Na+].[O-][S](=O)(=O)Oc1ccc(cc1)C(c2ccc(O[S]([O-])(=O)=O)cc2)c3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium picosulfate",10040-45-6,10040456,"Picosulfate sodium",Laxoberon,"Sodium picosulphate",DA-1773,DA1773,UNII-VW106606Y8,UNIIVW106606Y8,Laxoberal,"4,4'-(2-Picolylidene)bis(phenylsulfuric acid) di
sodium salt","4,4'(2Picolylidene)bis(phenylsulfuric acid) disodium salt",Evacuol,"LA 391",Picolax,"Anhydrous Sodium Picosulfat",T6675,S4020,"Sodium Picosulfate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68654,92131819}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.1995   -6.0025    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    1.3018   -3.7547    0.0000 C   0  0
    1.3044   -5.2556    0.0000 C   0  0
    0.0071   -6.0086    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
CCI_2022

> <id>
32043

> <plate>
HYCPK24641

> <well>
A3

> <supplier_cmpd_name>
Probenecid

> <ctcr_id>
4702

> <supplier_cmpd_id>
HY-B0545

> <smiles>
CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O

> <pd_targets>
{SLC22A6,UGT1A7,CA12,CA2,CA9,SLC22A11,ABCC2,TRPV2,SLC22A12,ALD,SLC22A8,SLCO1A1,SLC22A20,SLCO1A4,SLCO1C1,PANX1}

> <pathway_gtopdb>
{Transporter,Enzyme,"Ion channel","Electrochemical transporter",Transferase,Lyase,"Primary active transporter","Voltage-gated ion channel","Other ion channel","SLC superfamily of solute carriers","ATP
-binding cassette","Transient receptor potential channel","SLC22 family of organic cation and anion transporters","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,Enzymes,"Ion channels","SLC superfamily of solute carriers","Carbonic anhydrases","ATP-binding cassette transporter family","Voltage-gated ion channels","Other ion channels","SLC22 famil
y of organic cation and anion transporters","ABCC subfamily","Transient Receptor Potential channels","SLCO family of organic anion transporting polypeptides","Connexins and Pannexins","Organic anion t
ransporters (OATs)","Urate transporter","Orphan or poorly characterized SLC22 family members"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Cellular responses to external stimuli",Disease,"Immune System","SLC-mediated transmembrane transport","Biological oxidations","Reversible hydration of carb
on dioxide","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Disorders of transmembrane transporters","Ion channel transport","Innate Immune System","Transport of bile salts and organ
ic acids","metal ions and amine compounds","Phase II - Conjugation of compounds","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","ABC transporter disorders","St
imuli-sensing channels","Transport of vitamins",nucleosides,"and related molecules","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Organic cation/anion
/zwitterion transport",Glucuronidation,"Regulation of gene expression by Hypoxia-inducible Factor","Defective ABCC2 causes DJS","TRP channels","Transport of organic anions",Inflammasomes,"Organic anio
n transport","The NLRP3 inflammasome"}

> <broad_targets>
{PANX1,SLC22A11,SLC22A6,SLC22A8,SLCO1C1}

> <broad_moa>
{"uricosuric blocker"}

> <synonyms>
{probenecid,57-66-9,57669,"4-(Dipropylsulfamoyl)benzoic acid","4(Dipropylsulfamoyl)benzoic acid","Probenecid acid",Benemid,Probecid,Benecid,Probenemid,Benuryl,Probalan,Probexin,Prolongine,Tubophan,Uri
cosid,Apurina,Proben,"Synergid R","p-(Dipropylsulfamoyl)benzoic acid","p(Dipropylsulfamoyl)benzoic acid",4-((dipropylami,4((dipropylami,T0457,SAM002554923,1500502,Prestw-542,Probenecid,CPD000058280,PR
OBENECID}

> <pdid>
PD001786

> <targets>
{Bacterial,HIV,TRP Channel}

> <classes>
{uricosuric,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4911}

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   10.1969    3.7495    0.0000 H   0  3
    7.6969    3.7495    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -1.3035    3.7531    0.0000 O   0  0
   -3.9020    3.7494    0.0000 O   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2059    5.9987    0.0000 C   0  0
   -5.2090    7.4996    0.0000 N   0  0
   -6.5081    8.2496    0.0000 C   0  0
   -6.5081    9.7496    0.0000 C   0  0
   -5.2091   10.4997    0.0000 C   0  0
   -3.9101    9.7497    0.0000 C   0  0
   -3.9100    8.2497    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32044

> <plate>
HYCPK24636

> <well>
N14

> <supplier_cmpd_name>
Flavoxate (hydrochloride)

> <ctcr_id>
126

> <supplier_cmpd_id>
HY-B0549A

> <smiles>
[H+].[Cl-].CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4

> <pd_targets>
{CYP1A2,LMNA,KDM4E,CYP2D6,CYP3A4,KCNH2,PDE8A,PDE8B,PDE7A,PDE7B,PDE4A,PDE4B,PDE4C,PDE4D,CHRM2,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Ion channel","Membrane receptor","Cytochrome P450",Eraser,"Voltage-gated ion channel",Phosphodiesterase,"Family A G protein-coupled receptor","C
ytochrome P450 family 1","Lysine demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Potassium channels","Phosphodiesterase 8","Phosphodiesterase 7","Phosphodiesterase 4","Small molecu
le receptor (family A GPCR)","Cytochrome P450 family 1A","Jumonji domain-containing","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Voltage-gated potassium channel","Phosphodiesterase 8A","P
hosphodiesterase 7A","Phosphodiesterase 4A","Monoamine receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Chromatin modifying enzymes","Voltage-gated ion channels","G protein-coupled receptors","CYP1 family","1.14.11.- Histone demethylases","CYP2 family
: drug metabolising subset","CYP3 family","Potassium channels","Acetylcholine receptors (muscarinic)","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Muscle contraction","Signal Transduction","Biological oxidations",Mitotic,"Metabolism of lipids","Cardiac conduction","Signaling by GPCR","Phase I - Functionalization of comp
ounds","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase an
d Anaphase","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Mitotic Anaphase","Biosynthesis of maresins","Amine ligand-binding receptors","Aromatic amines can be
 N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{CHRM1,CHRM2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Flavoxate hydrochloride",3717-88-2,3717882,"Flavoxate HCL",Urispas,"Flavoxate (hydrochloride)",Bladderon,Peflate,Spasmal,DW-61,DW61,"DW 61 (flavoxate)",NSC-114649,NSC114649,UNII-9C05J6089W,UNII9C05J
6089W,"Rec 7/0040",Rec-7-0040;DW61,Rec70040;DW61,"Flavoxate  hydrochloride",Flavo,T0703,Prestw-242}

> <pdid>
PD009777

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{441345,45489758}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -3.7332   -0.7122    0.0000 C   0  0
   -4.0097   -3.2952    0.0000 O   0  0
    0.0000    2.7742    0.0000 S   0  0
   -1.2993    3.5238    0.0000 N   0  0
    1.2985    3.5251    0.0000 O   0  0
   -0.0007    4.2742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <name>
CCI_2022

> <id>
32045

> <plate>
HYCPK24633

> <well>
G18

> <supplier_cmpd_name>
Methazolamide

> <ctcr_id>
5848

> <supplier_cmpd_id>
HY-B0553

> <smiles>
CN1N=C(SC1=NC(C)=O)[S](N)(=O)=O

> <pd_targets>
{CA2,CA5A,CA5B,CA9,CA4,MTCA1,CA7,CA12,CA6,CA1,CA13,CA14,CA3,HPGD,NCE103,MTCA2,CYNT,HSD17B10,CA15,HTT,CYP2C9,FFP,MAPT,1272966}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein",Lyase,Oxidoreductase,"Cytochrome P450",Transferase,"Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","Neuronal System","O2/CO2 exchange in erythrocytes","Reversible hy
dration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immune system","Metabolism of lipids","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Bi
ological oxidations","Transmission across Chemical Synapses","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Signaling by Interleukins","Biosynthesis of specia
lized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic sign
al transmission","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Cytochrome P450
 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Interleukin-12 signaling","Biosynthesis of D-series resolvins","Regulation of MECP2 expression and activity",Xeno
biotics,"Post NMDA receptor activation events","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA7}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{methazolamide,554-57-4,554574,Neptazane,Methenamide,Neptazaneat,Naptazane,"N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide","N(3methyl5sulfamoyl1,3,4thiadiazol2ylidene)acetamide",(Z)-met
hazolamide,(Z)methazolamide,UNII-W733B0S9SD,UNIIW733B0S9SD,CHEBI:6822,L584601,UNII-DA43GW06P1,UNIIDA43GW06P1,MLS000028532,CHEMBL288100,DA43GW06P1,W733B,SAM002589943,Prestw-802,S4039,CPD001496938,Metha
zolamide}

> <pdid>
PD001023

> <targets>
{"Carbonic Anhydrase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{4100}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -2.5202   -4.6211    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    1.0957   -4.0166    0.0000 C   0  0
    0.4768   -5.3829    0.0000 C   0  0
   -1.0139   -5.2166    0.0000 C   0  0  1  0  0  0
   -2.3873   -5.9129    0.0000 C   0  0
   -2.2072   -7.4020    0.0000 C   0  0
   -0.7352   -7.6909    0.0000 C   0  0
   -0.1038   -9.0515    0.0000 O   0  0
   -0.0057   -6.3803    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 21 22  1  0
 23 22  1  1
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 23  1  0
 20 29  1  0
 29  5  1  0
 29 15  1  0
M  END
> <name>
CCI_2022

> <id>
32046

> <plate>
HYCPK24635

> <well>
E4

> <supplier_cmpd_name>
Spironolactone

> <ctcr_id>
4920

> <supplier_cmpd_id>
HY-B0561

> <smiles>
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)C13

> <pd_targets>
{NR3C2,PGR,AR,NR3C1,ESR1,ESR2,CYP2C19,ABCB1,SLC47A1,CYP11B2,CYP17A1,SRD5A1,SRD5A2,SRD5A3,SHBG,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3
,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8,MAPT,LMNA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Secreted protein","Ion channel","Nuclear receptor","Cytochrome P450","Primary active transporter","Electrochemical transporter",Oxidoreductase,"Voltage-gate
d ion channel","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 11","Cytochrome P450 family 17","Vo
ltage-gated calcium channel","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 2C","ABCB subfamily","SLC47 family of multidrug and t
oxin extrusion transporters","Cytochrome P450 family 11B","Cytochrome P450 family 17A","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormone receptor subfamily 3 group C member 3","
Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfami
ly 3 group A member 2","Cytochrome P450 2C19","Cytochrome P450 11B2","Cytochrome P450 17A1","Other cytosolic protein","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Steroid hormone receptors","CYP2 family: d
rug metabolising subset","ABCB subfamily","SLC47 family of multidrug and toxin extrusion transporters",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","3C. 3-Ketosteroid receptors","3A. Estrogen receptor
s"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction",Metabolism,"Transport of small molecules","Post-translational protein modification","RNA Polymerase II Transcription",
"Intracellular signaling by second messengers","Biological oxidations","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Metabolism of lipids",SUMOylation,"Generic Transcript
ion Pathway","PIP3 activates AKT signaling","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","
Metabolism of steroids","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Transcriptional regulation by RUNX1","Negative regulation of th
e PI3K/AKT network","Cytochrome P450 - arranged by substrate type","Metabolism of steroid hormones","SUMOylation of intracellular receptors","RUNX2 regulates bone development","FOXO-mediated transcrip
tion of oxidative stress","metabolic and neuronal genes","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Endogenous sterols","A
ndrogen biosynthesis","RUNX2 regulates osteoblast differentiation","CYP2E1 reactions","Neuronal System","Cell Cycle","Transmission across Chemical Synapses",Mitotic,"Neurotransmitter receptors and pos
tsynaptic signal transmission","M Phase","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Post NMDA receptor activation events","Mitotic Anaphase","Activation o
f AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AR,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CYP11B2,NR3C1,NR3C2,PGR,SHBG}

> <broad_moa>
{"mineralocorticoid receptor antagonist"}

> <synonyms>
{AB00052091_02,AB0005209102,AB00052091-02,"AB00052091 02",Spectrum_000956,Spectrum000956,Spectrum-000956,"Spectrum 000956",Spectrum2_001316,Spectrum2001316,Spectrum2-001316,"Spectrum2 001316",Spectrum
3_000899,Spectrum3000899,Spectrum3-000899,"Spectrum3 000899",Spectrum4_000994,Spectrum4000994,Spectrum4-000994,"Spectrum4 000994",Spectrum5_001110,Spectrum5001110,Spectrum5-001110,"Spectrum5 001110",K
BioGR_001427,KBioGR001427,KBioGR-001427,"KBioGR 001427",KBioSS_001436,KBioSS001436,KBioSS-001436,"KBioSS 001436",SPECTRUM1500539,SPBio_001411,SPBio001411,SPBio-001411,"SPBio 001411",cid_6710654,cid671
0654,cid-6710654,"cid 6710654",KBio2_001436,KBio2001436,KBio2-001436,"KBio2 001436",KBio2_004004,KBio2004004,KBio2-004004,"KBio2 004004",KBio2_006572,KBio2006572,KBio2-006572,"KBio2 006572",KBio3_0018
18,KBio3001818,KBio3-001818,"KBio3 001818",BDBM200299,HMS1921A03,T0476,1500539,Abbolactone,SPIRONOLACTONE}

> <pdid>
PD001755

> <targets>
{}

> <classes>
{diuretic}

> <pubchem_cids>
{6710654}

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  1  0            999 V2000
   10.2003   -3.3752    0.0000 Cl  0  5
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9051   -5.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2911   -5.2504    0.0000 C   0  0
    7.7003   -3.3752    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
CCI_2022

> <id>
32047

> <plate>
HYCPK24644

> <well>
K9

> <supplier_cmpd_name>
Ropivacaine

> <ctcr_id>
2795

> <supplier_cmpd_id>
HY-B0563

> <smiles>
[Cl-].CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C.[H+]

> <pd_targets>
{SCN5A,LMNA,KCNK3,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein","Voltage-gated ion channel","Voltage-gated sodium channel","Potassium channels","Two-pore domain potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels","Potassium channels","Two P domain potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Neuronal System","Nervous system development",Mitotic,"Potassium Channels","Axon guidance","M Phase","Tandem pore domain potassium channels","L1CAM interactions"
,"Mitotic Metaphase and Anaphase","TWIK-releated acid-sensitive K+ channel (TASK)","Interaction between L1 and Ankyrins","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear En
velope (NE) Reformation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Ropivacaine hydrochloride",98717-15-8,98717158,"98717 15 8",AKOS015918210,"(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide hydrochloride","(2S)N(2,6dimethylphenyl)1propylpiperidine2car
boxamide hydrochloride","(2S) N (2,6 dimethylphenyl) 1 propyl piperidine 2 carboxamide hydrochloride","ROPIVACAINE HCl",132112-35-7,132112357,"132112 35 7",Naropin,"Ropivacaine monohydrochloride",UNII
-35504LBE2T,UNII35504LBE2T,"UNII 35504LBE2T",Ropivacai,T0386L,T0386,SAM001246524,Ropivacaine,CPD000469137}

> <pdid>
PD010117

> <targets>
{Potassium Channel,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{46856340,175804,53262295}

$$$$
CCI_2022
  SciTegic11012413012D

 17  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  5
    1.3000    0.7500    0.0000 N   0  0
    3.8007    0.0004    0.0000 C   0  5
    5.1000    0.7500    0.0000 N   0  0
    7.6007    0.0004    0.0000 C   0  5
    8.9000    0.7500    0.0000 N   0  0
   11.4007    0.0004    0.0000 C   0  5
   12.7000    0.7500    0.0000 N   0  0
   15.2007    0.0004    0.0000 C   0  5
   16.4999    0.7500    0.0000 N   0  0
   19.0007    0.0004    0.0000 N   0  5
   20.2999    0.7500    0.0000 O   0  0
   32.7999    0.3750    0.0000 O   0  0
   30.2999    0.3750    0.0000 O   0  0
   27.7999    0.3750    0.0000 Na  0  3
   25.2999    0.3750    0.0000 Na  0  3
   22.7999    0.3750    0.0000 Fe  0  0
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  3  0
  9 10  3  0
 11 12  2  0
M  CHG  8   1  -1   3  -1   5  -1   7  -1   9  -1  11  -1  15   1  16   1
M  CHG  1  17   4
M  END
> <name>
CCI_2022

> <id>
32048

> <plate>
HYCPK24635

> <well>
C22

> <supplier_cmpd_name>
Sodium nitroprusside

> <ctcr_id>
3798

> <supplier_cmpd_id>
HY-B0564

> <smiles>
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium nitroprusside",13755-38-9,13755389,MFCD00149192,"Sodium nitroferricyanide(III) dihydrate","Sodium pentacyanonitrosylferrate(III) dihydrate",DSSTox_CID_21126,DSSToxCID21126,DSSTox-CID-21126,"D
SSTox CID 21126",DSSTox_RID_79630,DSSToxRID79630,DSSTox-RID-79630,"DSSTox RID 79630",DSSTox_GSID_41126,DSSToxGSID41126,DSSTox-GSID-41126,"DSSTox GSID 41126","disodium;iron(4+);nitroxyl anion;pentacy",
T0003,1300037,"Sodium Nitroprusside","SODIUM NITROPRUSSIDE"}

> <pdid>

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{11953895}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 O   0  0
    4.3738    2.7955    0.0000 C   0  0
    5.4903    1.7938    0.0000 N   0  0
    4.6835    4.2632    0.0000 O   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  3
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2  12   1  13  -1
M  END
> <name>
CCI_2022

> <id>
32049

> <plate>
HYCPK24636

> <well>
A6

> <supplier_cmpd_name>
Ronidazole

> <ctcr_id>
5081

> <supplier_cmpd_id>
HY-B0565

> <smiles>
Cn1c(COC(N)=O)ncc1[N+]([O-])=O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{HMS3715O12,ronidazole,7681-76-7,7681767,Ronidazol,Ridzol,"Ridzol P",Ridazole,Dugro,"(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate","(1Methyl5nitro1Himidazol2yl)methyl carbamate","(1-Methyl-5-ni
troimidazol-2-yl)methyl carbamate","(1Methyl5nitroimidazol2yl)methyl carbamate",Ronidazolum,Ronidazol-pharmachim,Ronidazolpharmachim,1H-Imidazole-2-methanol,1HImidazole2methanol,1-meth,1meth,T1647,150
1154,Prestw-1115,Ronidazole,RONIDAZOLE}

> <pdid>
PD001489

> <targets>
{Bacterial,Parasite}

> <classes>
{antiprotozoal,Anti-infection}

> <pubchem_cids>
{5094}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  7 10  1  0
M  END
> <name>
CCI_2022

> <id>
32050

> <plate>
HYCPK24644

> <well>
H20

> <supplier_cmpd_name>
Deferiprone

> <ctcr_id>
2846

> <supplier_cmpd_id>
HY-B0568

> <smiles>
CN1C=CC(=O)C(=C1C)O

> <pd_targets>
{KDM4E,DOHH,FFP,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,Transferase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification","Gamma carboxylation","hypusine formation and arylsulfatase activation","Hypusine synthesis from eIF5A-lysine"}

> <broad_targets>
{UGT1A6}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{deferiprone,30652-11-0,30652110,"3-Hydroxy-1,2-dimethyl-4(1H)-pyridone","3Hydroxy1,2dimethyl4(1H)pyridone",Ferriprox,"3-hydroxy-1,2-dimethylpyridin-4(1H)-one","3hydroxy1,2dimethylpyridin4(1H)one",CP2
0,"1,2-dimethyl-3-hydroxy-4-pyridone","1,2dimethyl3hydroxy4pyridone","1,2-Dimethyl-3-hydroxypyrid-4-one","1,2Dimethyl3hydroxypyrid4one","1,2-Dimethyl-3-hydroxypyridine-4-one","1,2Dimethyl3hydroxypyrid
ine4one",4(1H)-Pyri,4(1H)Pyri,T1565,SAM001247015,Deferidone,CPD000059136}

> <pdid>
PD001143

> <targets>
{Ferroptosis,HCV}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{2972}

$$$$
CCI_2022
  SciTegic11012413012D

 16 13  0  0  0  0            999 V2000
   16.6999    0.3750    0.0000 Br  0  5
   14.1999    0.3750    0.0000 Br  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 N   0  3
   11.6992    0.7496    0.0000 C   0  0
   10.3999   -1.5000    0.0000 C   0  0
   11.6988   -0.7502    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  4   1  -1   2  -1   4   1  13   1
M  END
> <name>
CCI_2022

> <id>
32051

> <plate>
HYCPK24641

> <well>
E15

> <supplier_cmpd_name>
Hexamethonium (Bromide)

> <ctcr_id>
1564

> <supplier_cmpd_id>
HY-B0569

> <smiles>
[Br-].[Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA6}

> <broad_moa>
{"cholinergic receptor antagonist"}

> <synonyms>
{"HEXAMETHONIUM BROMIDE",55-97-0,55970,"Hexamethonium dibromide",Simpatoblock,Gangliostat,"Hexamethionium bromide","Bistrium bromide","Hexamethonium (Bromide)",Esametina,Hexameton,Vegolysen,Vegolysin,
"Hexonium dibromide",UNII-8J77X3S603,UNII8J77X3S603,T0287,1503297,"Hexamethonium Bromide"}

> <pdid>
PD004518

> <targets>
{Apoptosis,nAChR}

> <classes>
{antihypertensive,ganglionic blocker,Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5938}

$$$$
CCI_2022
  SciTegic11012413012D

 20 17  0  0  0  0            999 V2000
   21.8999    0.3750    0.0000 Br  0  5
   19.3999    0.3750    0.0000 Br  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 N   0  3
   16.8992    0.7496    0.0000 C   0  0
   15.5999   -1.5000    0.0000 C   0  0
   16.8988   -0.7502    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  CHG  4   1  -1   2  -1   4   1  17   1
M  END
> <name>
CCI_2022

> <id>
32052

> <plate>
HYCPK24641

> <well>
A15

> <supplier_cmpd_name>
Decamethonium (Bromide)

> <ctcr_id>
4663

> <supplier_cmpd_id>
HY-B0570

> <smiles>
[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

> <pd_targets>
{NFKB1,ACHE,CHRM1,HSD17B10,LMNA,CHRM2,CHRNA4,HRH3,KDM4E,CHRNB2,APEX1,CHRNA2,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Other nuclear protein","Ion channel","Epigenetic regulator",Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,"Ligand-gated ion chan
nel",Eraser,"Small molecule receptor (family A GPCR)","Nicotinic acetylcholine receptor","Lysine demethylase","Monoamine receptor","Nicotinic acetylcholine receptor alpha subunit","Jumonji domain-cont
aining","Acetylcholine receptor","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Acetylcholine turnover","G protein-coupled receptors","Ligand-gated ion channels","Chromatin modifying enzymes","Acetylcholine receptors (muscarinic)","Nicotinic ace
tylcholine receptors","Histamine receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Cell Cycle","Neuronal System","DNA Repair","Cytokine Signaling in Immune system","Metabolism of lipids","Signaling by GPCR","Metabolism of amino acid
s and derivatives",Mitotic,"Transmission across Chemical Synapses","Base Excision Repair","Signaling by Interleukins","Phospholipid metabolism","GPCR ligand binding","Branched-chain amino acid catabol
ism","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Interleukin-1 family signaling","Glycerophospholipid biosynthesis","Class A/1 
(Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Acetylcholine binding and downstream events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Interleukin-1
 signaling","Synthesis of PC","Amine ligand-binding receptors","Mitotic Anaphase","Postsynaptic nicotinic acetylcholine receptors","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-depen
dent MAPK1/3 activation","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Histamine receptors","Initia
tion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA6}

> <broad_moa>
{"cholinergic receptor antagonist"}

> <synonyms>
{"DECAMETHONIUM BROMIDE",541-22-0,541220,"Decamethonium dibromide","Decamethonium (Bromide)",Syncurine,Decacuran,"Decamethylene bis(trimethylammonium bromide)",UNII-55C6RK944K,UNII55C6RK944K,"Decameth
onium  bromide","Decamethylenebis(trimethylammonium br",T0818,S4072,1505991,Prestw-968,"Decamethonium bromide","Decamethonium Bromide"}

> <pdid>
PD004518

> <targets>
{AChR,nAChR}

> <classes>
{neuromuscular blocker,Neuronal Signaling,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{10921}

$$$$
CCI_2022
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  3
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  5
   -2.5981    1.5000    0.0000 O   0  5
    7.6968   -0.7500    0.0000 C   0  0
    7.6968    0.7500    0.0000 C   0  0
    6.3978    1.5000    0.0000 C   0  0
    5.0987    0.7500    0.0000 N   0  3
    5.0987   -0.7500    0.0000 C   0  0
    6.3978   -1.5000    0.0000 C   0  0
    3.7997   -1.5000    0.0000 S   0  5
    3.7997    1.5000    0.0000 O   0  5
   10.1968    0.0000    0.0000 Zn  0  2
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  4  8  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 12 16  1  0
M  CHG  7   4   1   7  -1   8  -1  12   1  15  -1  16  -1  17   2
M  END
> <name>
CCI_2022

> <id>
32053

> <plate>
HYCPK24644

> <well>
E7

> <supplier_cmpd_name>
Zinc Pyrithione

> <ctcr_id>
7274

> <supplier_cmpd_id>
HY-B0572

> <smiles>
C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2]

> <pd_targets>
{KCNQ2,LMNA,RORC,ALDH1A1,REP,KCNQ4,HTT,KMT2A,TDP1,MAPK1,TP53,HSD17B10,KCNQ5,HIF1A,HPGD,KCNQ1,TSHR,ALOX12,FFP,ALOX15,LEF,CA13,MAPT,CA12,CA5A,CA6,CA3,CA7,CA5B,CA14,KDM4E,ALD,USP2,CA9,GAPDH,ALDOA,CA4}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein",Enzyme,"Transcription factor","Unclassified protein","Epigenetic regulator","Membrane receptor","Other cytosolic protein","Voltage-gated ion channel",Protease,"N
uclear receptor",Oxidoreductase,Reader,Hydrolase,Kinase,"Family A G protein-coupled receptor",Transferase,Lyase,Eraser,"Potassium channels","Cysteine protease","Nuclear hormone receptor subfamily 1",B
romodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Voltage-gated potassium channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily
 1 group F","CMGC protein kinase group","Glycohormone receptor","Metallo protease MAE clan","Jumonji domain-containing","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F mem
ber 3","CMGC protein kinase MAPK family","Metallo protease M34 family","Cysteine protease C19 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Enzymes,"Voltage-gated ion channels","Nuclear hormone receptors","Anti-infective targets","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Eicosa
noid turnover","G protein-coupled receptors","Carbonic anhydrases","Peptidases and proteinases","Potassium channels","1F. Retinoic acid-related orphans","Viral protein targets","2.1.1.43 Histone methy
ltransferases (HMTs)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","Glycoprotein hormone receptors",Lipoxygenases,"1.14.11.- Histone demethylases","CA: Cysteine (C) Peptid
ases","Voltage-gated potassium channels","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","ERK subfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Gene expression (Transcription)",Metabolism,Disease,"Neuronal System","DNA Repair","Immune System","Cellular responses to external stimuli","Muscle contraction",
Hemostasis,"Transport of small molecules","Nervous system development",Mitotic,"RNA Polymerase II Transcription","Biological oxidations","Infectious disease","Potassium Channels","DNA Double-Strand Br
eak Repair","Innate Immune System","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Cellular responses to stress","Metabolism of lipids","Cardiac conduction","Reversible hydration
 of carbon dioxide","Transmission across Chemical Synapses","Metabolism of carbohydrates","Platelet activation","signaling and aggregation","O2/CO2 exchange in erythrocytes","Axon guidance","M Phase",
"Generic Transcription Pathway","Phase I - Functionalization of compounds","SARS-CoV Infections","Voltage gated Potassium channels","Nonhomologous End-Joining (NHEJ)","Toll-like Receptor Cascades","G1
/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 2 - plateau phase","Leishmania infec
tion","Uptake and actions of bacterial toxins","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Response to elevated platelet cytosolic Ca2+","Erythrocytes take 
up carbon dioxide and release oxygen","L1CAM interactions","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Ethanol oxidation","SARS-CoV-1 Infection","Transcriptional Regulation
 by MECP2","Transcriptional regulation by RUNX1","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Al
pha","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Activation of NMDA receptors and postsynap
tic events","Transcriptional Regulation by TP53","Regulation of gene expression by Hypoxia-inducible Factor",Gluconeogenesis,"Platelet degranulation","SARS-CoV-2 Infection","Interaction between L1 and
 Ankyrins","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-1 Genome Replication and Transcription","Regulation of MECP2 expression and activity","RUNX1 regulates gene
s involved in megakaryocyte differentiation and platelet function","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Biosynthesis of D-series resolvins","Anti-inflam
matory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcrip
tion","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Stabilization of p53","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis o
f DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Replication of the SARS-
CoV-2 genome","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation
","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Zinc pyrithione","Zinc Pyrithione Powder",NCGC00091933-01,NCGC0009193301,NCGC00183121-01,NCGC0018312101,DSSTox_CID_6314,DSSToxCID6314,DSSTox-CID-6314,"DSSTox CID 6314",DSSTox_RID_78100,DSSToxRID7810
0,DSSTox-RID-78100,"DSSTox RID 78100",C10H8N2O2S2Zn,DSSTox_GSID_26314,DSSToxGSID26314,DSSTox-GSID-26314,"DSSTox GSID 26314","1-Hydroxypyridine-2-thione zinc","1Hydroxypyridine2thione zinc","zinc bis(2
-thioxopyridin-1(2H)-olate)","zinc bis(2thioxopyridin1(2H)olate)",CAS-13463-41-7,CAS13463417,Kopthio,S4075,"Zinc Pyrithione"}

> <pdid>

> <targets>
{"Proton Pump"}

> <classes>
{}

> <pubchem_cids>
{26041}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  6  1  0
 18 19  2  0
 19  2  1  0
M  END
> <name>
CCI_2022

> <id>
32054

> <plate>
HYCPK24644

> <well>
A15

> <supplier_cmpd_name>
Triamterene

> <ctcr_id>
1840

> <supplier_cmpd_id>
HY-B0575

> <smiles>
Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1

> <pd_targets>
{GAA,ALOX12,SMN1,APEX1,HPGD,CHRM1,NS1,CASP1,CYP3A4,HSD17B10,KDM4E,NFO,RORC,ALDH1A1,PYK,NFKB1,CASP7,GLA,PMP22,TP53,LMNA,HIF1A,TSHR,CSNK1A1,IMPA1,GMNN,RMLC,CSNK1D,SCNN1A,SCNN1B,SCNN1G,PKM,JAK2,CSNK1E,LE
F,CYP1A2,PTR1,CTSG,MTOR,CYP2D6,SCNN1D}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Unclassified protein","Transcription factor","Other cytosolic protein","Other nuclear protein","Ion channel",Hydrolase,Reader,"Family A G protein-co
upled receptor",Protease,"Cytochrome P450",Oxidoreductase,Eraser,"Nuclear receptor",Transferase,Kinase,Isomerase,"Ligand-gated ion channel","Methyl-lysine/arginine binding protein","Small molecule rec
eptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Protein Kinase","Epithelial sodium
 channel","Metallo protease","Cytochrome P450 family 1","Serine protease","Cytochrome P450 family 2","Tudor domain","Monoamine receptor","Cysteine protease CD clan","Cytochrome P450 family 3A","Jumonj
i domain-containing","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Glycohormone receptor","CK1 protein kinase group","TK protein kinase group","Metallo protease MAE clan"
,"Cytochrome P450 family 1A","Serine protease PA clan","Atypical protein kinase group","Cytochrome P450 family 2D","Acetylcholine receptor","Cysteine protease C14 family","Cytochrome P450 3A4","Nuclea
r hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","CK1 protein kinase CK1 family","Tyrosine protein kinase JakA family","Metallo protease M34 family","Cytochrome P450 1A1
","Serine protease S1A subfamily","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","Peptidases and proteinases","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormo
ne receptors","Kinases (EC 2.7.x.x)","Inositol phosphate turnover","Ligand-gated ion channels","2.7.1.40 Pyruvate kinases","Catalytic receptors",Lipoxygenases,"Prostaglandin synthases","Acetylcholine 
receptors (muscarinic)","CD: Cysteine (C) Peptidases","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CK1: Casein kinase 1","Inosit
ol monophosphatase","Epithelial sodium channel (ENaC)","Receptor kinases","CYP1 family","PA: Serine (S) Peptidases",Atypical,"CYP2 family: drug metabolising subset","C14: Caspase","Casein kinase 1 (CK
1) family","TK: Tyrosine kinase","S1: Chymotrypsin","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Janus kinase (JakA) family
"}

> <pathway_reactome>
{Disease,Metabolism,"Metabolism of RNA","DNA Repair","Signal Transduction","Gene expression (Transcription)","Immune System","Programmed Cell Death","Developmental Biology","Cell Cycle","Cellular resp
onses to external stimuli","Transport of small molecules","Diseases of metabolism","Metabolism of lipids","Metabolism of non-coding RNA","Base Excision Repair","Signaling by GPCR","RNA Polymerase II T
ranscription","Metabolism of amino acids and derivatives","Biological oxidations","Cytokine Signaling in Immune system",Apoptosis,"Nervous system development","Cell Cycle Checkpoints",Mitotic,"Cellula
r responses to stress","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Inositol phosphate metabolism","Metabolism of carbohydrates","Ion channe
l transport","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Resolution of Abasic Sites (AP sites)","GPCR ligand binding","Generic T
ranscription Pathway","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Sphingolipid metabolism","EGR2 an
d SOX10-mediated initiation of Schwann cell myelination","G1/S DNA Damage Checkpoints","M Phase","Cellular response to hypoxia","Leishmania infection","Signaling by WNT in cancer","Synthesis of IP2",I
P,"and Ins in the cytosol","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Glucose metabolism","Uptake and actions of bacterial toxins","Infection with Mycobacterium tuberculosis","St
imuli-sensing channels","Glycogen storage diseases","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs"
,"Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Ethanol oxidation","Interleukin-1 family signaling","Apoptotic factor-mediated respo
nse","Glycosphingolipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania p
arasite growth and survival","Signaling by AMER1 mutants","G1/S Transition","G2/M Transition",Glycolysis,"G1 Phase","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate typ
e","Response of Mtb to phagocytosis","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Amine
 ligand-binding receptors","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Interleukin-1 signaling","Cytochrome c-me
diated apoptotic response","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Truncations of AMER1 destabilize the destruct
ion complex","Activation of the pre-replicative complex","Centrosome maturation","Cyclin D associated events in G1",Xenobiotics,"Suppression of apoptosis","Regulation of TP53 Activity","Biosynthesis o
f DPAn-3-derived maresins","Muscarinic acetylcholine receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 a
ctivation","Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Loss of pr
oteins required for interphase microtubule organization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","CYP2E1 
reactions","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation"}

> <broad_targets>
{SCNN1A,SCNN1B,SCNN1D,SCNN1G}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{triamterene,396-01-0,396010,"6-phenylpteridine-2,4,7-triamine","6phenylpteridine2,4,7triamine","2,4,7-Triamino-6-phenylpteridine","2,4,7Triamino6phenylpteridine",Dyrenium,Dytac,Pterofen,Pterophene,Tr
iamteren,Triamteril,Triteren,Ademin,Ademine,Diurene,Noridil,Taturil,Teridin,Urocaudal,Jatropur,Noridyl,Triampur,Dir,T0843,SAM002554937,1500589,Prestw-34,CPD000059118,TRIAMTERENE,Triamterene}

> <pdid>
PD002107

> <targets>
{GPCR19,Sodium Channel}

> <classes>
{diuretic,GPCR/G Protein,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5546}

$$$$
CCI_2022
  SciTegic11012413012D

 85 85  0  0  0  0            999 V2000
   -1.6658    1.2332    0.0000 C   0  0
   -1.4013   -0.2433    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    4.0786   -4.2424    0.0000 C   0  0
    5.0400   -5.3937    0.0000 O   0  0
    4.5956   -2.8335    0.0000 C   0  0
    3.9547   -2.0659    0.0000 C   0  0
    6.0742   -2.5759    0.0000 C   0  0
    7.0373   -3.7269    0.0000 C   0  0
    8.5158   -3.4693    0.0000 C   0  0
    9.1575   -4.2363    0.0000 C   0  0
    2.6000   -6.0000    0.0000 N   0  0
    1.3011   -6.7502    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    3.9000   -8.2500    0.0000 O   0  0
    5.2000   -6.0000    0.0000 C   0  0
    6.1671   -4.8523    0.0000 C   0  0
    7.1516   -5.0273    0.0000 C   0  0
    5.8267   -3.9120    0.0000 C   0  0
    6.5000   -6.7500    0.0000 N   0  0
    6.5000   -8.2500    0.0000 C   0  0
    7.8000   -6.0000    0.0000 C   0  0
    7.8000   -5.0000    0.0000 O   0  0
    9.1000   -6.7500    0.0000 C   0  0
    9.1031   -8.2508    0.0000 C   0  0
   10.4039   -8.9994    0.0000 C   0  0
   10.4070  -10.4994    0.0000 C   0  0
   11.2691   -8.4979    0.0000 C   0  0
   10.4000   -6.0000    0.0000 N   0  0
   10.4000   -5.0000    0.0000 C   0  0
   11.7000   -6.7500    0.0000 C   0  0
   11.7000   -7.7500    0.0000 O   0  0
   13.0000   -6.0000    0.0000 C   0  0
   14.3013   -6.7478    0.0000 C   0  0
   15.6000   -5.9955    0.0000 C   0  0
   16.9005   -6.7428    0.0000 C   0  0
   15.5982   -4.9955    0.0000 C   0  0
   13.0000   -4.5000    0.0000 N   0  0
   11.7011   -3.7498    0.0000 C   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.1659   -4.2501    0.0000 O   0  0
   14.3000   -2.2500    0.0000 C   0  0
   13.0011   -1.4998    0.0000 C   0  0
   15.6000   -1.5000    0.0000 N   0  0
   15.6000    0.0000    0.0000 C   0  0
   16.8989    0.7502    0.0000 O   0  0
   14.3000    0.7500    0.0000 C   0  0
   13.0011   -0.0002    0.0000 C   0  0
   14.3000    2.2500    0.0000 N   0  0
   13.0000    3.0000    0.0000 C   0  0
   11.7011    2.2498    0.0000 O   0  0
   13.0000    4.5000    0.0000 C   0  0
   14.2982    5.2531    0.0000 C   0  0
   14.2961    6.7539    0.0000 C   0  0
   15.5935    7.5066    0.0000 C   0  0
   12.9957    7.5016    0.0000 C   0  0
   11.7000    5.2500    0.0000 N   0  0
   11.7000    6.7500    0.0000 C   0  0
   10.4000    4.5000    0.0000 C   0  0
   10.4000    3.0000    0.0000 O   0  0
    9.1000    5.2500    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    5.1969    2.9992    0.0000 C   0  0
    6.4946    2.2453    0.0000 C   0  0
    6.4916    0.7453    0.0000 C   0  0
    7.3619    2.7432    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    3.9000    6.7500    0.0000 C   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0011    3.0002    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    9.0969    6.7508    0.0000 C   0  0
    7.7968    7.4990    0.0000 C   0  0
   10.3946    7.5031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 56 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 69 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81  3  1  0
 81 82  2  0
 65 83  1  0
 83 84  1  0
 83 85  1  0
M  END
> <name>
CCI_2022

> <id>
32055

> <plate>
HYCPK24638

> <well>
G3

> <supplier_cmpd_name>
Cyclosporin A

> <ctcr_id>
3810

> <supplier_cmpd_id>
HY-B0579

> <smiles>
CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <pd_targets>
{ABCB1,ABCC2,NPSR1,ABCB11,NFO,APEX1,BLM,FTL,LMNA,NS1,POLB,GMNN,MAPT,PMP22,KMT2A,MEN1,PPIA,SLCO1B3,MTOR,SLCO1B1,FKBP1B,FPR1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,FKBP1A,CYP2C19,PPID,FKBP4,PPP3CA,PPIB,ATP2A1,UGT
1A1,PPP3CC,REP,IL2,ABCB1B,ABCC1,CYP2C9,SLC10A1,ABCG2,UGT1A4,CACNA1C,TACR2,SLCO2B1,ABCC3,POL,ABCB1A,SLC10A2,PIK3CG,CAMLG,PPP3R2,PPIF}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Secreted protein","Ion channel","Primary active transporter","F
amily A G protein-coupled receptor",Hydrolase,Protease,Reader,Isomerase,"Electrochemical transporter",Kinase,"Cytochrome P450",Phosphatase,Transferase,"Voltage-gated ion channel","ATP-binding cassette
","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"SLC superfamily of solute carriers","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Phosphatase","
P-type ATPase","Voltage-gated calcium channel","ABCB subfamily","ABCC subfamily","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting p
olypeptides","Atypical protein kinase group","N-formyl methionyl peptide receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Serine/threonine protein phosphatase","Calcium ATPase","SLC1
0 family of sodium-bile acid co-transporters","ABCG subfamily","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Cytochrome P450 3A4","Cytochrome P450 2C19"
,"Cytochrome P450 2C9","Neurokinin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Other protein targets","Ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Peptidyl-prolyl cis/trans isomerases","SLC superfamily o
f solute carriers","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type ATPases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","Voltage-gated ion channels","ABCB subfamily","ABCC subfamily
","Neuropeptide S receptor","SLCO family of organic anion transporting polypeptides",Atypical,"Formylpeptide receptors","CYP3 family","CYP2 family: drug metabolising subset","P2A P-type ATPases: Ca<su
p>2+</sup>-ATPases","Viral protein targets","SLC10 family of sodium-bile acid co-transporters","ABCG subfamily","Voltage-gated calcium channels","Tachykinin receptors","Lipid modifying kinases","Phosp
hatidyl inositol 3' kinase-related kinases (PIKK) family","Coronavirus (CoV) proteins",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Vesicle-mediated transport","Cell Cycle","Neuronal System","Developmental Biology","Gene expression (Transcription)","Muscle contraction","Signal Transduction","Cellu
lar responses to external stimuli","Extracellular matrix organization",Hemostasis,"Transport of small molecules","Protein localization","Abacavir transport and metabolism","Disorders of transmembrane 
transporters","Infectious disease","Metabolism of lipids","Base Excision Repair","DNA Double-Strand Break Repair","Membrane Trafficking",Mitotic,"Transmission across Chemical Synapses","Nervous system
 development","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","Sig
naling by Nuclear Receptors","Cellular responses to stress","Collagen formation","Platelet homeostasis","Diseases of metabolism","SLC-mediated transmembrane transport","Insertion of tail-anchored prot
eins into the endoplasmic reticulum membrane","Abacavir transmembrane transport","ABC transporter disorders","Leishmania infection","Metabolism of steroids","Resolution of Abasic Sites (AP sites)","Ho
mology Directed Repair","trans-Golgi Network Vesicle Budding","M Phase","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediate
d initiation of Schwann cell myelination","HIV Infection","Generic Transcription Pathway","Ion homeostasis","GPCR ligand binding","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ESR-mediated signaling","Cellular response to heat stress","GPCR downstream signalling","Collagen biosynthesis and 
modifying enzymes","Platelet calcium homeostasis","Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Fatty acid metabolism","Axon guidance","Transport of vitamins",nucleoside
s,"and related molecules","Phospholipid metabolism","Defective ABCC2 causes DJS","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Resolution of AP sites via the multiple
-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","G1/S Transi
tion","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Loss of Function of TGFBR1 in Cancer","Biosyn
thesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","HSF1-dependent transactivation","G alpha (i) signalling events","Reduction of cytosolic Ca++ levels","Defective UGT1A1 cause
s hyperbilirubinemia","SARS-CoV-2 Infection","Transcriptional regulation by RUNX1","Arachidonic acid metabolism","Defective UGT1A4 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","T
ransport of organic anions","PI Metabolism","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","PCNA-Dependent Long Patch Base Excision Repai
r","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Post NMDA receptor activation events","Early Phase of HIV Life Cycle","Recycling of bile
 acids and salts","Regulation of TP53 Activity","Peptide ligand-binding receptors","TGFBR1 LBD Mutants in Cancer","Biosynthesis of maresins",Xenobiotics,"Attenuation phase","Opioid Signalling","SARS-C
oV-2 Genome Replication and Transcription","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)","Synthesis of Leukotrienes (LT) and Eoxins (EX)","NCAM1 interactions","Synthesi
s of PIPs at the plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Homologous DNA Pairing and Strand Ex
change","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Reverse Transcription of HIV RNA","Regulation of TP53 Expression and Degradation","Formyl peptide receptors bind f
ormyl peptides and many other ligands","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","DARPP-32 events","Replication of the SARS-CoV-2 genome","Tachykinin receptors bind tachykinins","Presynap
tic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Minus-strand DNA synthesis","Regulation of TP53 Degradation"}

> <broad_targets>
{ABCB11,CAMLG,FPR1,PPIA,PPIF,PPP3CA,PPP3R2,SLC10A1,SLCO1B1,SLCO1B3}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{"cyclosporin A",cyclosporine,"Cyclosporine A",Cyclosporin,59865-13-3,59865133,"Antibiotic S 7481F1","Ciclosporin A",SR-01000075490,SR01000075490,NSC290193,NSC-290193,"Sandimmune (TN)","Restasis (TN)"
,83602-39-5,83602395,"Gengraf (TN)","Cyclosporin A, Tolypocladium inflatum",1101,1502202,"Cyclosporin A",CYCLOSPORINE}

> <pdid>
PD001363

> <targets>
{}

> <classes>
{immunosuppressant}

> <pubchem_cids>
{5280754}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    1.0255   -3.6140    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.5941    1.6057    0.0000 C   0  0
   -2.9857    2.9767    0.0000 O   0  0
   -5.0866    1.4474    0.0000 C   0  0
   -5.9719    2.6582    0.0000 C   0  0
   -7.4633    2.4970    0.0000 C   0  0
   -8.0693    1.1248    0.0000 C   0  0
   -7.1840   -0.0860    0.0000 C   0  0
   -5.6927    0.0752    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
32056

> <plate>
HYCPK24638

> <well>
G5

> <supplier_cmpd_name>
(S)-Ketorolac

> <ctcr_id>
16055

> <supplier_cmpd_id>
HY-B0580A

> <smiles>
OC(=O)[C@H]1CCn2c1ccc2C(=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(-)-Ketorolac,HY-B0580A,(S)-Ketorolac,(S)-Ketorolac}

> <pdid>
PD010012

> <targets>
{COX}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    1.0255   -3.6140    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.5941    1.6057    0.0000 C   0  0
   -2.9857    2.9767    0.0000 O   0  0
   -5.0866    1.4474    0.0000 C   0  0
   -5.9719    2.6582    0.0000 C   0  0
   -7.4633    2.4970    0.0000 C   0  0
   -8.0693    1.1248    0.0000 C   0  0
   -7.1840   -0.0860    0.0000 C   0  0
   -5.6927    0.0752    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
32057

> <plate>
HYCPK24635

> <well>
N15

> <supplier_cmpd_name>
(R)-Ketorolac

> <ctcr_id>
16001

> <supplier_cmpd_id>
HY-B0580B

> <smiles>
OC(=O)[C@@H]1CCn2c1ccc2C(=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)-Ketorolac,HY-B0580B,(R)-Ketorolac,(R)-Ketorolac}

> <pdid>
PD010012

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1950   -3.0115    0.0000 C   0  0
    6.4915   -3.7659    0.0000 C   0  0
    7.7931   -3.0204    0.0000 O   0  0
    6.4864   -5.2659    0.0000 N   0  0
    5.1848   -6.0115    0.0000 C   0  0
    5.1797   -7.5115    0.0000 O   0  0
    3.8883   -5.2570    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 12  1  0
M  END
> <name>
CCI_2022

> <id>
32058

> <plate>
HYCPK24635

> <well>
F22

> <supplier_cmpd_name>
Dexrazoxane

> <ctcr_id>
3286

> <supplier_cmpd_id>
HY-B0581

> <smiles>
C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <pd_targets>
{TOP2A,REP,LMNA}

> <pathway_gtopdb>
{Enzyme,Isomerase,"Other nuclear protein",Transferase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases","Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1","Transcription of E2F targets under negative control by DREAM complex",Disease,"Infectious disease","SARS-CoV Infections"
,"M Phase","SARS-CoV-2 Infection","Mitotic Metaphase and Anaphase","SARS-CoV-2 Genome Replication and Transcription","Mitotic Anaphase","Replication of the SARS-CoV-2 genome","Nuclear Envelope (NE) Re
assembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"chelating agent","topoisomerase inhibitor"}

> <synonyms>
{Dexrazoxane,24584-09-6,24584096,Zinecard,"(S)-4,4'-(Propane-1,2-diyl)bis(piperazine-2,6-dione)","(S)4,4'(Propane1,2diyl)bis(piperazine2,6dione)",Cardioxane,ICRF-187,ICRF187,Dextrorazoxane,Dexrazoxanu
m,Dexrazoxano,"Dexrazoxanum (INN-Latin)","Dexrazoxanum (INNLatin)","Dexrazoxano (INN-Spanish)","Dexrazoxano (INNSpanish)","ADR 529","ICRF 187",ADR-529,ADR529,(+)-(S)-4,(+)(S)4,4,169780,"NSC 169780"}

> <pdid>
PD000493

> <targets>
{Others}

> <classes>
{Topoisomerase II Inhibitors,Others}

> <pubchem_cids>
{71384}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
M  END
> <name>
CCI_2022

> <id>
32059

> <plate>
HYCPK24641

> <well>
E11

> <supplier_cmpd_name>
Piracetam

> <ctcr_id>
5689

> <supplier_cmpd_id>
HY-B0585

> <smiles>
NC(=O)CN1CCCC1=O

> <pd_targets>
{SV2A,TSHR,AMPC,HSF1,GRIA4,GRIA3,GRIA2,GRIA1}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Other cytosolic protein","Ion channel","Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,"Ligand-gated ion channel","Vesicular neur
otransmitter transporter family","Peptide receptor (family A GPCR)","Ionotropic glutamate receptor","Glycohormone receptor","AMPA receptor"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels","SLC superfamily of solute carriers","G protein-coupled receptors","Ligand-gated ion channels","SLC22 family of organic cation and anion transporters","Glycoprot
ein hormone receptors","Ionotropic glutamate receptors","Atypical SLC22B subfamily"}

> <pathway_reactome>
{Disease,"Cellular responses to external stimuli","Neuronal System","Metabolism of proteins","Infectious disease","Cellular responses to stress","Transmission across Chemical Synapses","Post-translati
onal protein modification","Uptake and actions of bacterial toxins","Leishmania infection","Cellular response to heat stress","Neurotransmitter receptors and postsynaptic signal transmission","Asparag
ine N-linked glycosylation","Neurotoxicity of clostridium toxins","Leishmania parasite growth and survival","HSF1-dependent transactivation","Glutamate binding","activation of AMPA receptors and synap
tic plasticity","Activation of NMDA receptors and postsynaptic events","Transport to the Golgi and subsequent modification","Toxicity of botulinum toxin type A (botA)","Anti-inflammatory response favo
uring Leishmania parasite infection","Attenuation phase","Trafficking of AMPA receptors","Post NMDA receptor activation events","ER to Golgi Anterograde Transport","ADORA2B mediated anti-inflammatory 
cytokines production","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Cargo concentration in the ER"}

> <broad_targets>
{GRIA1,GRIA2,GRIA3,GRIA4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{RESTW53,piracetam,7491-74-9,7491749,2-(2-oxopyrrolidin-1-yl)acetamide,2(2oxopyrrolidin1yl)acetamide,Nootropil,2-Oxo-1-pyrrolidineacetamide,2Oxo1pyrrolidineacetamide,"1-Pyrrolidineacetamide, 2-oxo-","
1Pyrrolidineacetamide, 2oxo",Nootropyl,Pyracetam,Normabrain,Gabacet,Pyramem,Genogris,Pirroxil,Euvifor,Nootron,2-Pyrrolidinoneacetamide,2Pyrrolidinoneacetamide,2-Oxo-pyrro,2Oxopyrro,T0426,1502195,Prest
w-537,Piracetam,PIRACETAM}

> <pdid>
PD001367

> <targets>
{iGluR}

> <classes>
{antinauseant,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4843}

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    3.2149   -7.7032    0.0000 C   0  0
    2.9122   -6.2341    0.0000 C   0  0
    1.4884   -5.7621    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    5.5480   -1.6662    0.0000 C   0  0
    4.5130   -0.5877    0.0000 C   0  0
    4.9319    0.8526    0.0000 C   0  0
    6.3887    1.2101    0.0000 C   0  0
    7.4266    0.1272    0.0000 C   0  0
    7.0078   -1.3132    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    7.7410   -4.0938    0.0000 C   0  0
    8.4493   -2.7772    0.0000 C   0  0
    9.9487   -2.7331    0.0000 C   0  0
   10.7365   -4.0096    0.0000 C   0  0
   12.2359   -3.9655    0.0000 F   0  0
   10.0250   -5.3301    0.0000 C   0  0
    8.5257   -5.3742    0.0000 C   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.1050   -6.9197    0.0000 C   0  0
    5.2210   -8.1326    0.0000 C   0  0
    5.8286   -9.5049    0.0000 C   0  0  2  0  0  0
    7.3201   -9.6644    0.0000 O   0  0
    4.9447  -10.7179    0.0000 C   0  0
    5.5523  -12.0902    0.0000 C   0  0  2  0  0  0
    7.0438  -12.2496    0.0000 O   0  0
    4.6684  -13.3031    0.0000 C   0  0
    5.2760  -14.6755    0.0000 C   0  0
    4.3925  -15.8877    0.0000 O   0  0
    6.7675  -14.8349    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 22 30  1  0
 30  4  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
M  END
> <name>
CCI_2022

> <id>
32060

> <plate>
HYCPK24633

> <well>
G14

> <supplier_cmpd_name>
(3S,5S)-Atorvastatin

> <ctcr_id>
15957

> <supplier_cmpd_id>
HY-B0589C

> <smiles>
CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@H](O)C[C@H](O)CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0589C,"(3S,5S)-Atorvastatin","(3S,5S)-Atorvastatin"}

> <pdid>
PD013106

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -6.4944    0.7469    0.0000 O   0  0
   -6.4922   -0.7531    0.0000 C   0  0
   -6.4944    3.7530    0.0000 O   0  0
   -6.4923    5.2530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
32061

> <plate>
HYCPK24644

> <well>
M5

> <supplier_cmpd_name>
Tetrabenazine (Racemate)

> <ctcr_id>
11250

> <supplier_cmpd_id>
HY-B0590A

> <smiles>
CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC

> <pd_targets>
{KDM4E,TSHR,HSD17B10,SLC18A2,ALDH1A1,MAPK1,MAPT,HPGD,SLC18A1,POLB,SCN1A,SCN2A,SCN3A,MTOR,DRD2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Other cytosolic protein","Ion channel",Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Electrochemical transporter",Kinase,
"Voltage-gated ion channel","Lysine demethylase","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Voltage-gated sodium channel","Small molecule receptor (famil
y A GPCR)","Jumonji domain-containing","Glycohormone receptor","SLC18 family of vesicular amine transporters","CMGC protein kinase group","Atypical protein kinase group","Monoamine receptor","CMGC pro
tein kinase MAPK family","Atypical protein kinase PIKK family","Dopamine receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.14.11.- Histone demethy
lases","Glycoprotein hormone receptors","SLC18 family of vesicular amine transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases",Atypical,"Dopamine receptors","Mitogen-
activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Neuronal System","Immune System","Transport of small molecules","DNA Repair","Gene expression (Transcription)","Signal Transduction","Infectious disease","Metabolism of amino acid
s and derivatives","Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","Metabolism of lipids","SLC-mediated transmembrane transport","Base Excision Repair","RNA Poly
merase II Transcription","Signaling by GPCR","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Toll-like Recept
or Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and a
mine compounds","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","GPCR ligand binding","Leishmania parasite growth and survival","Dopamine Neurotransmitter Release Cycle","Ethan
ol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Na+/Cl- dependent neurotransmitter transporters","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania para
site infection","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Regulation of
 TP53 Activity","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Activation of AMPK downstream of NMDARs","Regulation of TP53 Express
ion and Degradation","Dopamine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC18A1,SLC18A2}

> <broad_moa>
{"vesicular monoamine transporter inhibitor"}

> <synonyms>
{ETRABENAZIN,"Ro 1-9569 Racemate","Ro 19569 Racemate",TETRABENAZINE,58-46-8,58468,Nitoman,Tetrabenzaine,Rubigen,718635-93-9,718635939,Tetrabenzine,"tetra Benazin",Xenazine,"Tetrabenazine (Racemate)","
Ro 1-9569","Ro 19569",Tetrabenazinum,"Tetrabenazinum (INN-Latin)","Tetrabenazinum (INNLatin)","Tetrabenazina (INN-Spanish)","Tetrabenazina (INNSpanish)",(-)-t,()t}

> <pdid>
PD000461

> <targets>
{VMAT-2,Monoamine Transporter}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{6018}

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  0  0            999 V2000
    3.9051    0.7424    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 I   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -3.9056    5.2465    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9111    8.2477    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5109    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 I   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 13 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 24 33  2  0
 33 10  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
32062

> <plate>
HYCPK24641

> <well>
F6

> <supplier_cmpd_name>
Iohexol

> <ctcr_id>
5358

> <supplier_cmpd_id>
HY-B0594

> <smiles>
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I

> <pd_targets>
{HIF1A}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{}

> <broad_moa>
{"radiopaque medium"}

> <synonyms>
{RESTW51,iohexol,66108-95-0,66108950,Omnipaque,Nycodenz,Exypaque,Iohexolum,"Omnipaque 240","Omnipaque 70","Omnipaque 140","Omnipaque 180","Omnipaque 210","Omnipaque 300","Omnipaque 350","WIN 39424",UN
II-4419T9MX03,UNII4419T9MX03,CHEBI:31709,WIN-39424,WIN39424,4419T9MX03,NCGC00166000-01,NCGC0016600001,T1554,Prestw-512,Iohexol}

> <pdid>
PD009532

> <targets>
{Autophagy,Mitophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{3730}

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4978   -0.7599    0.0000 C   0  0
   -7.7089   -1.6232    0.0000 C   0  0
   -7.2413   -3.0484    0.0000 N   0  0
   -5.7413   -3.0442    0.0000 C   0  0
   -5.2818   -1.6163    0.0000 N   0  0
   -5.2060    2.9940    0.0000 C   0  0
   -3.9096    3.7485    0.0000 O   0  0
   -6.5082    3.7403    0.0000 N   0  0
   -7.8563    3.1122    0.0000 C   0  0
   -8.8658    4.2217    0.0000 C   0  0
   -8.1226    5.5246    0.0000 C   0  0
   -6.6538    5.2204    0.0000 C   0  0  1  0  0  0
   -5.5359    6.2178    0.0000 C   0  0
   -4.1111    5.7487    0.0000 O   0  0
   -5.8415    7.6864    0.0000 N   0  0
    6.3987    3.4678    0.0000 C   0  0
    6.3987    1.9678    0.0000 C   0  0
    5.0994    1.2182    0.0000 O   0  0
    7.6980    1.2182    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  6 10  1  6
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  1  1
 27 28  2  0
 27 29  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32063

> <plate>
HYCPK24635

> <well>
J20

> <supplier_cmpd_name>
Taltirelin (acetate)

> <ctcr_id>
14377

> <supplier_cmpd_id>
HY-B0596A

> <smiles>
CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N3CCC[C@H]3C(=O)N.CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TA-0910 (acetate)",HY-B0596A,"Taltirelin (acetate)","Taltirelin (acetate)"}

> <pdid>

> <targets>
{Thyroid Hormone Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
   15.0356    1.3354    0.0000 C   0  0
   14.7321   -0.1336    0.0000 C   0  0
   15.8528   -1.1306    0.0000 C   0  0
   13.3077   -0.6064    0.0000 O   0  0
   13.0040   -2.0761    0.0000 C   0  0
   14.1247   -3.0731    0.0000 O   0  0
   11.5796   -2.5489    0.0000 C   0  0
   11.2759   -4.0187    0.0000 C   0  0
    9.8515   -4.4915    0.0000 C   0  0
    9.5478   -5.9613    0.0000 C   0  0
    8.1234   -6.4341    0.0000 C   0  0
    7.0011   -5.4376    0.0000 C   0  0
    5.5792   -5.9096    0.0000 C   0  0  1  0  0  0
    4.3516   -5.0476    0.0000 C   0  0  1  0  0  0
    4.3275   -3.5478    0.0000 O   0  0
    3.1525   -5.9487    0.0000 C   0  0
    3.6389   -7.3677    0.0000 C   0  0  1  0  0  0
    2.7842   -8.6004    0.0000 O   0  0
    5.1256   -7.3260    0.0000 C   0  0  2  0  0  0
    6.0248   -8.5277    0.0000 C   0  0
    5.4345   -9.9076    0.0000 C   0  0
    6.3337  -11.1092    0.0000 C   0  0
    7.8231  -10.9310    0.0000 F   0  0
    6.9243   -9.7304    0.0000 F   0  0
    5.7435  -12.4891    0.0000 C   0  0
    6.6426  -13.6908    0.0000 O   0  0
    6.0524  -15.0707    0.0000 C   0  0
    6.9493  -16.2730    0.0000 C   0  0
    6.3566  -17.6509    0.0000 C   0  0
    4.8669  -17.8266    0.0000 C   0  0
    3.9700  -16.6243    0.0000 C   0  0
    4.5627  -15.2463    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 13  1  0
 19 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
32064

> <plate>
HYCPK24635

> <well>
D12

> <supplier_cmpd_name>
Tafluprost

> <ctcr_id>
14297

> <supplier_cmpd_id>
HY-B0600

> <smiles>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AFP-168,MK2452,HY-B0600,Tafluprost,Tafluprost}

> <pdid>
PD009195

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    4.8105   -4.8024    0.0000 C   0  0
    3.3277   -4.5763    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    0.9074   -5.5222    0.0000 O   0  0
    2.9354   -7.1458    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 S   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
 21  6  1  0
M  END
> <name>
CCI_2022

> <id>
32065

> <plate>
HYCPK24638

> <well>
G7

> <supplier_cmpd_name>
Zaltoprofen

> <ctcr_id>
2901

> <supplier_cmpd_id>
HY-B0619

> <smiles>
CC(C(O)=O)c1ccc2Sc3ccccc3C(=O)Cc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{zaltoprofen,74711-43-6,74711436,"2-(10-oxo-10,11-dihydrodibenzo(b,f)thiepin-2-yl)propanoic acid","2(10oxo10,11dihydrodibenzo(b,f)thiepin2yl)propanoic acid",Soleton,89482-00-8,89482008,"CN 100",CN-100
,CN100,C17H14O3S,"2-(10,11-Dihydro-10-oxodibenzo(b,f)thiepin-2-yl)propionic Acid","2(10,11Dihydro10oxodibenzo(b,f)thiepin2yl)propionic Acid",10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,11Dihydroalphame
thyl10oxodibenzo(b,f,T6737,S3008,Zaltoprofen}

> <pdid>
PD010506

> <targets>
{COX}

> <classes>
{Neuronal Signaling,Immunology/Inflammation}

> <pubchem_cids>
{5720}

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.4992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
CCI_2022

> <id>
32066

> <plate>
HYCPK24643

> <well>
B14

> <supplier_cmpd_name>
Metformin

> <ctcr_id>
3023

> <supplier_cmpd_id>
HY-B0627

> <smiles>
CN(C)C(=N)NC(N)=N

> <pd_targets>
{SKA,HTT,DPP4,LMNA,GPD2,MT-ND1,MT-ND2,MT-ND3,MT-ND4,MT-ND4L,MT-ND5,MT-ND6,NDUFA1,NDUFA10,NDUFA11,NDUFA12,NDUFA13,NDUFA2,NDUFA3,NDUFA4,NDUFA4L2,NDUFA5,NDUFA6,NDUFA7,NDUFA8,NDUFA9,NDUFAB1,NDUFAF1,NDUFAF
2,NDUFAF3,NDUFAF4,NDUFB1,NDUFB10,NDUFB11,NDUFB2,NDUFB3,NDUFB4,NDUFB5,NDUFB6,NDUFB7,NDUFB8,NDUFB9,NDUFC1,NDUFC2,NDUFS1,NDUFS2,NDUFS3,NDUFS4,NDUFS5,NDUFS6,NDUFS7,NDUFS8,NDUFV1,NDUFV2,NDUFV3,SLC47A2,PRKA
B1,ETFDH,GPD1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Transporter,Kinase,Protease,Oxidoreductase,"Electrochemical transporter","Serine protease","SLC superfamily of solute carriers","Protein kinase r
egulatory subunit","Serine protease SC clan","SLC47 family of multidrug and toxin extrusion transporters","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","SC: Serine (S) Peptidases","SLC47 family of multidrug and toxin extrusion transporters",
"CAMK: Calcium/calmodulin-dependent protein kinases","S9: Prolyl oligopeptidase","CAMK-like (CAMKL) family","AMPK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Cell Cycle",Metabolism,"Transport of small molecules","RNA Polymerase II Transcription","Peptide hormone metabolism",Mitotic,"Metabolism of
 lipids","SLC-mediated transmembrane transport","The citric acid (TCA) cycle and respiratory electron transport","Generic Transcription Pathway","Incretin synthesis",secretion,"and inactivation","M Ph
ase","Phospholipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat producti
on by uncoupling proteins.","Transcriptional Regulation by MECP2",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","T
ranscriptional Regulation by TP53","Regulation of MECP2 expression and activity","Mitotic Anaphase","Synthesis of PA","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Regulation of TP
53 Activity through Phosphorylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{metformin,657-24-9,657249,"657 24 9","1,1-Dimethylbiguanide","1,1Dimethylbiguanide","1,1 Dimethylbiguanide","N,N-dimethylimidodicarbonimidic diamide","N,Ndimethylimidodicarbonimidic diamide","N,N dim
ethylimidodicarbonimidic diamide",Metformine,M,METFORMIN}

> <pdid>
PD010095

> <targets>
{AMPK agonist,AMPK,Autophagy,Mitophagy}

> <classes>
{Autophagy,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{4091}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 Cl  0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  8 21  1  0
 21 22  2  0
 22  5  1  0
  2 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
CCI_2022

> <id>
32067

> <plate>
HYCPK24638

> <well>
E16

> <supplier_cmpd_name>
Bezafibrate

> <ctcr_id>
1267

> <supplier_cmpd_id>
HY-B0637

> <smiles>
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O

> <pd_targets>
{PPARG,PPARA,ALDH1A1,FABP2,FABP1,PPARD,NR1I2,RXRA,RXRB,RXRG}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Nuclear receptor",Oxidoreductase,"Fatty acid binding protein family","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subf
amily 2","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group C memb
er 3","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Fatty acid-binding proteins","1C. Peroxisome proliferator-activated receptors","1I. Vitamin D receptor-like receptors","2B. Retinoid X r
eceptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","The citric acid (TCA) cycle and respiratory ele
ctron transport","Post-translational protein modification","Generic Transcription Pathway","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride metabolism","Regulation of 
lipid metabolism by PPARalpha","Pyruvate metabolism and Citric Acid (TCA) cycle",SUMOylation,"Transcriptional Regulation by MECP2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol ox
idation","Triglyceride catabolism","PPARA activates gene expression","Pyruvate metabolism","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Nuclear Receptor transcript
ion pathway","MECP2 regulates transcription factors","Activation of gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","SUMOylation of intracellular receptors","Syn
thesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{PPARA,PPARD,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{"BM 15.075",bezafibrate,41859-67-0,41859670,Bezalip,Cedur,Bezafibrat,Befizal,Sklerofibrat,Azufibrat,Bezatol,Bezafibratum,Bezafibrato,"Bezafibratum (INN-Latin)","Bezafibratum (INNLatin)","Bezafibrato 
(INN-Spanish)","Bezafibrato (INNSpanish)","Bezatol SR (TN)",BM-15.075,BM15.075,2-(4-(2-((4-chlorobenzoyl)amino)eth,2(4(2((4chlorobenzoyl)amino)eth,T0841,1502046,Prestw-378,Bezafibrate,BEZAFIBRATE}

> <pdid>
PD001407

> <targets>
{PPAR}

> <classes>
{antihyperlipidemic,Cell Cycle/DNA Damage}

> <pubchem_cids>
{39042}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.7115    0.3949    0.0000 C   0  0  1  0  0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -3.5891    1.6093    0.0000 O   0  0
   -2.9760    2.9792    0.0000 N   0  3
   -1.4838    3.1326    0.0000 O   0  5
   -3.8545    4.1950    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9  2  1  0
  9  5  1  0
  6 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <name>
CCI_2022

> <id>
32068

> <plate>
HYCPK24641

> <well>
F9

> <supplier_cmpd_name>
Isosorbide mononitrate

> <ctcr_id>
4053

> <supplier_cmpd_id>
HY-B0642

> <smiles>
O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O

> <pd_targets>
{GUCY1A1,GUCY1A2,GUCY1B1,GUCY1B2}

> <pathway_gtopdb>
{Enzyme,Lyase,"Guanylate cyclase","Soluble guanylate cyclase"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase"}

> <broad_targets>
{GUCY1A2,GUCY1A3,GUCY1B2,GUCY1B3}

> <broad_moa>
{"nitric oxide stimulant"}

> <synonyms>
{RESTW129,"ISOSORBIDE MONONITRATE","Isosorbide 5-mononitrate","Isosorbide 5mononitrate",16051-77-7,16051777,Imdur,Monosorbitrate,Elantan,Corangin,Monoket,Mononit,Isosorbide-5-mononitrate,Isosorbide5mo
nonitrate,ISMN,"Isosorbide 5-nitrate","Isosorbide 5nitrate",Monolong,Monopront,Monosordil,Nitramin,Orasorbil,Promocard,Sigacora,Sorbi,1503807,Prestw-1294,"Isosorbide mononitrate"}

> <pdid>
PD000864

> <targets>
{Autophagy}

> <classes>
{antianginal,Autophagy}

> <pubchem_cids>
{27661}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
32069

> <plate>
HYCPK24635

> <well>
N21

> <supplier_cmpd_name>
Butylphthalide

> <ctcr_id>
14425

> <supplier_cmpd_id>
HY-B0647

> <smiles>
CCCCC1OC(=O)c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-n-Butylphthalide,3-Butylphthalide,HY-B0647,Butylphthalide,Butylphthalide}

> <pdid>
PD036157

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
32070

> <plate>
HYCPK24641

> <well>
C3

> <supplier_cmpd_name>
Propofol

> <ctcr_id>
6555

> <supplier_cmpd_id>
HY-B0649

> <smiles>
CC(C)c1cccc(C(C)C)c1O

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,LMNA,HCN1,FAAH,HIF1A,CYP1A2,CA2,FTL,CYP3A4,CA1,ALOX15,TSHR,CHRM1,HPGD,HTR2B,PTGS1,HTR2C,SLC
6A2,SCN4A,SCN2A}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein",Enzyme,"Transcription factor","Unclassified protein","Membrane receptor",Transporter,"Ligand-gated ion channel","Voltage-gated ion channel",Hydrolase,"Cytochrome
 P450",Lyase,Oxidoreductase,"Family A G protein-coupled receptor","Electrochemical transporter","GABA-A receptor","Cyclic nucleotide-regulated channel","Cytochrome P450 family 1","Cytochrome P450 fami
ly 3","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Voltage-gated sodium channel","Cytochrome P450 family 1A","Cytochrome P450 fami
ly 3A","Glycohormone receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor","Serotonin receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,Transporters,"Voltage-gated ion channels","Endocannabinoid turnover","Cytochrome P450","Carbonic anhydrases","Eicosanoid turnover","G protein-coupled receptors","SLC 
superfamily of solute carriers","Ligand-gated ion channels","Cyclic nucleotide-regulated channels","<i>N</i>-Acylethanolamine turnover","CYP1 family","CYP3 family",Lipoxygenases,"Glycoprotein hormone 
receptors","Acetylcholine receptors (muscarinic)","Prostaglandin synthases","5-Hydroxytryptamine receptors",Cyclooxygenase,"SLC6 neurotransmitter transporter family","GABA<sub>A</sub> receptors","Volt
age-gated sodium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Vesicle-mediated transport","Immune System",Disease,"Signal Transduction","Developme
ntal Biology",Mitotic,"Potassium Channels","Metabolism of lipids","Cellular responses to stress","Biological oxidations","O2/CO2 exchange in erythrocytes","Membrane Trafficking","Cytokine Signaling in
 Immune system","Infectious disease","Signaling by GPCR","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Nervous system development","M Phase","HCN channels","Fatty 
acid metabolism","Cellular response to hypoxia","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Biosynthesis 
of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Leishmania infection","GPCR ligand binding","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal t
ransmission","Axon guidance","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by su
bstrate type","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","C
lass A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","GABA receptor activation","L1CAM interactions","Mitotic Anaphase",Xenobiotics,"Biosynthesis of maresins","I
nterleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of D-series resolvins","Synth
esis of Prostaglandins (PG) and Thromboxanes (TX)","Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynth
esis of maresin-like SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflamm
atory cytokines production","Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FAAH,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,SCN2A,SCN4A}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{propofol,"2,6-DIISOPROPYLPHENOL","2,6DIISOPROPYLPHENOL",2078-54-8,2078548,Diprivan,Disoprofol,Disoprivan,Diisopropylphenol,"2,6-Bis(1-methylethyl)phenol","2,6Bis(1methylethyl)phenol",Fresofol,Ampofol
,"Phenol, 2,6-bis(1-methylethyl)-","Phenol, 2,6bis(1methylethyl)",Rapinovet,Propofolum,Recofol,Ivofol,Propofol-Lipuro,PropofolLipuro,2,6-di(propan-2-yl),6di(propan2yl),T1300,SAM002264610,1505022,Prest
w-931,Propofol,CPD000059151,PROPOFOL}

> <pdid>
PD000647

> <targets>
{Endogenous Metabolite,GABA Receptor}

> <classes>
{anesthetic,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{4943}

$$$$
CCI_2022
  SciTegic11012413012D

 59 62  0  0  1  0            999 V2000
   24.1810   -5.2729    0.0000 Ca  0  2
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.9707   -8.3673    0.0000 C   0  0
    4.4293   -9.7955    0.0000 C   0  0  2  0  0  0
    5.9293   -9.8007    0.0000 C   0  0
    6.3978   -8.3758    0.0000 C   0  0  1  0  0  0
    7.8197   -7.9039    0.0000 C   0  0
    8.9404   -8.9008    0.0000 O   0  5
    8.1232   -6.4349    0.0000 O   0  0
    3.5419  -11.0027    0.0000 S   0  0
    2.0501  -10.8385    0.0000 C   0  0
    1.1600  -12.0459    0.0000 C   0  0
   -0.3307  -11.8787    0.0000 C   0  0
   -0.9313  -10.5042    0.0000 C   0  0
   -0.0412   -9.2968    0.0000 C   0  0
    1.4495   -9.4640    0.0000 C   0  0
   15.3309   -6.0056    0.0000 C   0  0
   16.6312   -5.2578    0.0000 C   0  0  2  0  0  0
   16.6334   -3.7570    0.0000 C   0  0
   15.3351   -3.0039    0.0000 S   0  0
   15.3373   -1.5031    0.0000 C   0  0
   16.6376   -0.7553    0.0000 O   0  0
   14.0391   -0.7500    0.0000 C   0  0
   14.0391    0.7500    0.0000 C   0  0
   12.7400    1.5000    0.0000 C   0  0
   11.4410    0.7500    0.0000 C   0  0
   11.4410   -0.7500    0.0000 C   0  0
   12.7400   -1.5000    0.0000 C   0  0
   17.9294   -6.0109    0.0000 C   0  0
   19.2298   -5.2632    0.0000 O   0  0
   17.9273   -7.5117    0.0000 N   0  0
   16.7108   -8.3673    0.0000 C   0  0
   17.1693   -9.7955    0.0000 C   0  0  2  0  0  0
   18.6693   -9.8007    0.0000 C   0  0
   19.1378   -8.3758    0.0000 C   0  0  1  0  0  0
   20.5597   -7.9039    0.0000 C   0  0
   21.6805   -8.9008    0.0000 O   0  5
   20.8633   -6.4349    0.0000 O   0  0
   16.2820  -11.0027    0.0000 S   0  0
   14.7902  -10.8385    0.0000 C   0  0
   13.9000  -12.0459    0.0000 C   0  0
   12.4093  -11.8787    0.0000 C   0  0
   11.8088  -10.5042    0.0000 C   0  0
   12.6988   -9.2968    0.0000 C   0  0
   14.1895   -9.4640    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  1  6
 21 22  1  0
 21 23  2  0
 18 24  1  6
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 32 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 45  1  0
 49 50  1  6
 50 51  1  0
 50 52  2  0
 47 53  1  6
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
M  CHG  3   1   2  22  -1  51  -1
M  END
> <name>
CCI_2022

> <id>
32071

> <plate>
HYCPK24643

> <well>
O21

> <supplier_cmpd_name>
Zofenopril (calcium)

> <ctcr_id>
11393

> <supplier_cmpd_id>
HY-B0655

> <smiles>
[Ca++].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZOFENOPRIL CALCIUM",81938-43-4,81938434,Zoprace,UNII-88ZQ329PU2,UNII88ZQ329PU2,"Zofenopril calcium (USAN)","SQ 26991","Zofenopril Calcium Salt",CHEBI:82600,"81938-43-4 (calcium)","81938434 (calcium)
",88ZQ329PU2,"Zoprace (TN)",SQ-26991,SQ26991,NCGC00182038-01,NCGC0018203801,DSSTox_CID_28551,DSSToxCID28551,DSSTox-CID-28551,"DSSTox CID 28551",DSSTox_R,DSSToxR,DSSTox-R,"DSSTox R",T5030,"Zofenopril (
calcium)"}

> <pdid>

> <targets>
{ACE,Angiotensin-converting Enzyme (ACE),Reactive Oxygen Species}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3033690}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -4.0195    1.4524    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0
   -1.9711    3.5001    0.0000 Cl  0  0
   -4.5497    3.5378    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
CCI_2022

> <id>
32072

> <plate>
HYCPK24638

> <well>
E10

> <supplier_cmpd_name>
Ciprofibrate

> <ctcr_id>
5959

> <supplier_cmpd_id>
HY-B0664

> <smiles>
CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(O)=O

> <pd_targets>
{AMPC,BLM,LMNA,PPARA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subf
amily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle",Metabolism,"DNA Double-Strand Break Repair",Mitotic,"Metabolism of lipids","Homology Directed Repair","M Phase","Metabolism of steroids","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Ac
tivation of gene expression by SREBF (SREBP)","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiat
ion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{RESTW107,Ciprofibrate,52214-84-3,52214843,"2-(4-(2,2-dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid","2(4(2,2dichlorocyclopropyl)phenoxy)2methylpropanoic acid",Lipanor,Ciprofibratum,Ciprofibrato
,Modalim,"2-(4-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid","2(4(2,2Dichlorocyclopropyl)phenoxy)2methylpropanoic acid",Win-35833,Win35833,"WIN 35833","Propanoic acid",2-(4-(2,2(4(2,2,T126
4,Prestw-1076}

> <pdid>
PD001436

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{2763}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 O   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 C   0  0
   -7.7942    5.9963    0.0000 O   0  0
   -5.1964    5.9922    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
CCI_2022

> <id>
32073

> <plate>
HYCPK24645

> <well>
G12

> <supplier_cmpd_name>
Balsalazide

> <ctcr_id>
225

> <supplier_cmpd_id>
HY-B0667

> <smiles>
OC(=O)CCNC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(O)=O

> <pd_targets>
{TDP1,ALOX5,PPARG,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,Oxidoreductase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 g
roup C member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors",Lipoxygenases,"1C. Peroxisome proliferator-activated receptors",Cyclooxygenase}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Gene expression (Transcription)","DNA Double-Strand Break Repair","Metabolism of lipids","RNA Polymerase II Transcription","Nonhomologous End-Joining (NHEJ)","Biosynthesis of
 specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Fatty acid metabolism","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","Arachidonic acid metabolis
m","Biosynthesis of DPAn-3 SPMs","MECP2 regulates transcription factors","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
{ALOX5,PPARG,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{BALSALAZIDE,80573-04-2,80573042,Balsalazido,Balsalazida,Balsalazidum,"Balsalazidum (Latin)","Balsalazida (Spanish)","Balsalazido (Spanish)","Balsalazide Disodium","(E)-5-((4-((2-Carboxyethyl)carbamoy
l)phenyl)diazenyl)-2-hydroxybenzoic acid","(E)5((4((2Carboxyethyl)carbamoyl)phenyl)diazenyl)2hydroxybenzoic acid",UNII-P80AL,UNIIP80AL,SAM001246804,CPD000469221}

> <pdid>
PD003136

> <targets>
{Interleukin Related,STAT}

> <classes>
{Immunology/Inflammation,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{54585}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
32074

> <plate>
HYCPK24642

> <well>
F19

> <supplier_cmpd_name>
Pirfenidone

> <ctcr_id>
5044

> <supplier_cmpd_id>
HY-B0673

> <smiles>
CC1=CN(C(=O)C=C1)c2ccccc2

> <pd_targets>
{KDM4E,CYP1A2,HPGD,BLM,ALDH1A1,HSD17B10,SMAD3,TGFB1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Secreted protein",Eraser,"Cytochrome P450",Oxidoreductase,"Lysine demethylase","Cytochrome P450 family 1","Jumonji domain-containing","Cytochrome P450 family 1A","Cytoc
hrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","1.14.11.- Histone demethylases","CYP1 family","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Biosynt
hesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation",Xenobiotics,"Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Aromati
c amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{FURIN,TNF}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{Tox21_110225_1,Tox211102251,Tox21-110225-1,"Tox21 110225 1",PIRFENIDONE,53179-13-8,53179138,5-methyl-1-phenylpyridin-2(1H)-one,5methyl1phenylpyridin2(1H)one,Esbriet,AMR-69,AMR69,Deskar,5-Methyl-1-phe
nyl-2-(1H)-pyridone,5Methyl1phenyl2(1H)pyridone,Pirfenidonum,Pirfenidona,Pirespa,"2(1H)-Pyridinone, 5-methyl-1-phenyl-","2(1H)Pyridinone, 5methyl1phenyl","AMR 69",5-methyl-1-phenyl-2(1H)-pyridinone,5m
ethyl1phenyl2(1H)pyridinone,5-Me,5Me,T2386,S2907,Pirfenidone}

> <pdid>
PD000334

> <targets>
{TGF-beta/Smad,CCR}

> <classes>
{TGF-beta/Smad,GPCR/G Protein,Immunology/Inflammation,Stem Cell/Wnt}

> <pubchem_cids>
{40632}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 N   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -7.7402   -4.0939    0.0000 O   0  0
   -5.2447   -3.1360    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 10  1  0
  7 16  2  0
 16  2  1  0
M  END
> <name>
CCI_2022

> <id>
32075

> <plate>
HYCPK24635

> <well>
H16

> <supplier_cmpd_name>
Metaxalone

> <ctcr_id>
1385

> <supplier_cmpd_id>
HY-B0678

> <smiles>
Cc1cc(C)cc(OCC2CNC(=O)O2)c1

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{1665-48-1,1665481,"1665 48 1",Skelaxin,Methaxalonum,Zorane,Metaxalon,Methoxolone,"5-((3,5-Dimethylphenoxy)methyl)oxazolidin-2-one","5((3,5Dimethylphenoxy)methyl)oxazolidin2one","5 ((3,5 Dimethylpheno
xy)methyl)oxazolidin 2 one",Metazalone,Metazolone,Metaxolone,AHR-438,AHR438,"AHR 438","2-Oxazolidinone, 5-((3,5-dimethylphenoxy)methyl)-","2Oxazolidinone, 5((3,5dimethylphenoxy)methyl)","2 Oxazolidino
ne, 5 ((3,5 dimethylphenoxy)methyl)","Metaxalonum (Latin)",Metass,T1610,1504229,Metaxalone,METAXALONE}

> <pdid>
PD001220

> <targets>
{Others}

> <classes>
{muscle relaxant (skeletal),Others}

> <pubchem_cids>
{15459}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
   11.2939   -3.8661    0.0000 C   0  0
   12.2962   -4.9821    0.0000 O   0  0
    9.8252   -4.1754    0.0000 C   0  0
    8.8224   -3.0588    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5793   -0.0316    0.0000 O   0  0
   -1.2626    2.2300    0.0000 C   0  0
    0.0368    2.9810    0.0000 C   0  0
    0.0371    4.4818    0.0000 C   0  0
    1.3366    5.2327    0.0000 C   0  0
    1.3369    6.7327    0.0000 C   0  0
   -1.2630    3.7300    0.0000 F   0  0
   -2.5617    2.9798    0.0000 F   0  0
   11.7596   -2.4402    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 17 18  2  0
 13 19  1  6
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 20 26  1  0
  1 27  1  0
M  END
> <name>
CCI_2022

> <id>
32076

> <plate>
HYCPK24644

> <well>
C17

> <supplier_cmpd_name>
Lubiprostone

> <ctcr_id>
11259

> <supplier_cmpd_id>
HY-B0679

> <smiles>
C(=O)(CCCCCC[C@@H]1[C@H]2CC[C@](O[C@@H]2CC1=O)(O)C(CCCC)(F)F)O

> <pd_targets>
{CLCN2}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Chloride channel","ClC chloride channel"}

> <pathway_chembl>
{"Ion channels","Other ion channels","Chloride channels","ClC family"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lubiprostone,Amitiza,333963-40-9,333963409,RU-0211,RU0211,136790-76-6,136790766,SPI-0211,SPI0211,UNII-7662KG2R6K,UNII7662KG2R6K,"333963-40-9 (hemiketal)","333963409 (hemiketal)","Lubiprostone (USAN:I
NN:JAN)",7662KG2R6K,"Amitiza (TN)","Bicyclic lubiprostone","Lubiprostone hemiketal",NCGC00183105-01,NCGC0018310501,DSSTox_CID_28565,DSSToxCID28565,DSSTox-CID-28565,"DSSTox CID 28565",T6307}

> <pdid>
PD016287

> <targets>
{"ClC-2 chloride channels"}

> <classes>
{Others}

> <pubchem_cids>
{157920}

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
    2.6966  -12.5904    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0  2  0  0  0
    3.6547   -7.2645    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  2  0  0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.7643   -5.4026    0.0000 C   0  0
  -10.2559   -5.2436    0.0000 O   0  0
   -8.1566   -6.7740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
CCI_2022

> <id>
32077

> <plate>
HYCPK24638

> <well>
A3

> <supplier_cmpd_name>
Limaprost

> <ctcr_id>
14797

> <supplier_cmpd_id>
HY-B0683

> <smiles>
CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"17±,20-dimethyl-´2-PGE1",ONO1206,OP1206,HY-B0683,Limaprost,Limaprost}

> <pdid>
PD009003

> <targets>
{PGE synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 57 60  0  0  1  0            999 V2000
   -5.9849   -5.9596    0.0000 N   0  0
   -6.7372   -4.6619    0.0000 C   0  0
   -8.2372   -4.6651    0.0000 N   0  0
   -5.9887   -3.3611    0.0000 N   0  0
   -4.4879   -3.3580    0.0000 C   0  0
   -3.7394   -2.0571    0.0000 C   0  0
   -2.2386   -2.0540    0.0000 C   0  0
   -1.4900   -0.7531    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0  2  0  0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 S   0  0
    6.5000   -3.7500    0.0000 S   0  0
    7.8000   -4.5000    0.0000 C   0  0
    9.1000   -3.7500    0.0000 C   0  0  2  0  0  0
    9.1000   -2.2500    0.0000 N   0  0
   10.4000   -1.5000    0.0000 C   0  0
   11.6989   -2.2502    0.0000 O   0  0
   10.4000    0.0000    0.0000 C   0  0  2  0  0  0
   10.0815   -1.4777    0.0000 C   0  0
    8.5897   -1.6344    0.0000 C   0  0
    7.9797   -0.2640    0.0000 C   0  0
    9.1000    0.7500    0.0000 N   0  0
    9.1000    2.2500    0.0000 C   0  0
   10.3989    3.0002    0.0000 O   0  0
    7.8000    3.0000    0.0000 C   0  0  2  0  0  0
    6.5018    2.2469    0.0000 C   0  0
    6.5039    0.7461    0.0000 C   0  0
    7.7203   -0.1097    0.0000 C   0  0
    7.2615   -1.5378    0.0000 N   0  0
    5.7623   -1.5426    0.0000 C   0  0
    4.7624   -2.6606    0.0000 C   0  0
    3.2941   -2.3536    0.0000 C   0  0
    2.8258   -0.9286    0.0000 C   0  0
    3.8258    0.1894    0.0000 C   0  0
    5.2941   -0.1175    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0  2  0  0  0
    5.7162    3.0907    0.0000 C   0  0
    4.7546    1.9384    0.0000 C   0  0
    5.2705    0.5300    0.0000 O   0  0
    3.2768    2.1954    0.0000 O   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
   10.4013   -4.4978    0.0000 C   0  0
   11.6993   -3.7459    0.0000 O   0  0
   10.4039   -5.9977    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 31  1  0
 39 34  1  0
 29 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  6
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53  9  1  0
 53 54  2  0
 18 55  1  6
 55 56  2  0
 55 57  1  0
M  END
> <name>
CCI_2022

> <id>
32078

> <plate>
HYCPK24642

> <well>
H9

> <supplier_cmpd_name>
Eptifibatide

> <ctcr_id>
15424

> <supplier_cmpd_id>
HY-B0686

> <smiles>
NC(=N)NCCCC[C@@H]1NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0686,Eptifibatide,Eptifibatide}

> <pdid>
PD012110

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.6026    7.5012    0.0000 N   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
CCI_2022

> <id>
32079

> <plate>
HYCPK24643

> <well>
K18

> <supplier_cmpd_name>
Dapsone

> <ctcr_id>
3747

> <supplier_cmpd_id>
HY-B0688

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2

> <pd_targets>
{LMNA,CYP3A4,TSHR,MPO,PPPK-DHPS,HTR6,FOLP1,FOLP2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Unclassified protein","Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,Transferase,"Cytochrome P450 family 3","Peptide recept
or (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Monoamine receptor","Cytochrome P450 3A4","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","1.-.-.- Oxidoreductases","CYP3 family","Glycoprotein hormone receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Immune System",Mitotic,"Metabolism of lipids","Infectious disease","Innate Immune System","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leish
mania infection","ROS and RNS production in phagocytes","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Events associated with phagocytol
ytic activity of PMN cells","Mitotic Anaphase","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","Biosynthesis of mares
in-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{80-08-0,80080,"4,4'-Sulfonyldianiline","4,4'Sulfonyldianiline","4,4'-Diaminodiphenyl sulfone","4,4'Diaminodiphenyl sulfone",Diaphenylsulfone,"4-Aminophenyl sulfone","4Aminophenyl sulfone",Dapson,"4,4
'-Diaminodiphenylsulfone","4,4'Diaminodiphenylsulfone",Diaphenylsulfon,Sulfona,DADPS,"Bis(4-aminophenyl) sulfone","Bis(4aminophenyl) sulfone",Avlosulfone,Diphenasone,Sulfadion,T0891,SAM002554879,15002
22,Prestw-35,Sulphadione,CPD000059064,DAPSONE,Dapsone}

> <pdid>
PD002394

> <targets>
{Antibiotic,Bacterial,Parasite,Reactive Oxygen Species}

> <classes>
{leprostatic,dermatitis herpetiformis suppressant,antibacterial,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{2955}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -5.2142    4.4679    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
   -1.2986   -3.7517    0.0000 O   0  0
    1.2993   -3.7504    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
   -2.9179    4.8603    0.0000 C   0  0
   -3.4311    6.2698    0.0000 O   0  0
   -1.4398    4.6003    0.0000 O   0  0
   -0.4754    5.7492    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  6
 15 17  1  0
 17  6  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 10 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
32080

> <plate>
HYCPK24643

> <well>
K16

> <supplier_cmpd_name>
Ecabet (sodium)

> <ctcr_id>
15572

> <supplier_cmpd_id>
HY-B0691A

> <smiles>
CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)O)C(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TA-2711,HY-B0691A,"Ecabet (sodium)","Ecabet (sodium)"}

> <pdid>

> <targets>
{Apoptosis,Bacterial,Reactive Oxygen Species}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
   12.5445   -3.4946    0.0000 Cl  0  5
    4.2066   -8.4888    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 S   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    2.5902   -6.0059    0.0000 C   0  0
    2.4517   -7.4867    0.0000 S   0  0
    0.9844   -7.7980    0.0000 C   0  0
    0.2349   -6.4987    0.0000 C   0  0
    1.2390   -5.3844    0.0000 C   0  0
    0.9364   -3.9152    0.0000 C   0  0
   10.0445   -3.4946    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  6
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 25 26  1  0
M  CHG  2   1  -1  27   1
M  END
> <name>
CCI_2022

> <id>
32081

> <plate>
HYCPK24641

> <well>
E19

> <supplier_cmpd_name>
Tiagabine (hydrochloride)

> <ctcr_id>
345

> <supplier_cmpd_id>
HY-B0696A

> <smiles>
[Cl-].Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C.[H+]

> <pd_targets>
{SLC6A1,SLC6A12}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Reuptake of GABA"}

> <broad_targets>
{SLC6A1}

> <broad_moa>
{"GABA uptake inhibitor"}

> <synonyms>
{"Tiagabine hydrochloride",145821-59-6,145821596,"145821 59 6","TIAGABINE HCl",Gabitril,"Abbott 70569.HCl",NNC-05-0328,NNC050328,"NNC 05 0328","Tiagabine (hydrochloride)",UNII-DQH6T6D8OY,UNIIDQH6T6D8O
Y,"UNII DQH6T6D8OY",Abbott-70569.1,Abbott70569.1,"Abbott 70569.1",NO-05-0328,NO050328,"NO 05 0328",DQH6T6D8OY,ABT-569,ABT569,"ABT 569",ABBOTT-70569.HCL,ABBOTT70569.HCL,"ABBOTT 70569.HCL",CHEBI:85388,M
FCD07369025,"Gabitril (TN)",T2407,SAM001246625,Tiagabine,CPD000469176}

> <pdid>
PD009653

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{91274,74765398}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.3993   -2.9127    0.0000 O   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.2002   -5.5043    0.0000 O   0  0
   -0.9435   -4.0368    0.0000 C   0  0
   -0.0031    3.2314    0.0000 C   0  0
   -1.3032    3.9795    0.0000 O   0  0
    1.2947    3.9836    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
32082

> <plate>
HYCPK24641

> <well>
C19

> <supplier_cmpd_name>
Eslicarbazepine acetate

> <ctcr_id>
11221

> <supplier_cmpd_id>
HY-B0703

> <smiles>
c12c(cccc1)N(c1ccccc1C[C@@H]2OC(=O)C)C(=O)N

> <pd_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,P2RX4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Ligand-gated ion channel","Voltage-gated sodium channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Eslicarbazepine acetate",236395-14-5,236395145,"BIA 2-093","BIA 2093",Aptiom,Zebinix,Exalief,Stedesa,BIA-2-093,BIA2093,Erelib,Pazzul,"Eslicarbazepine (acetate)",UNII-BEA68ZVB2K,UNIIBEA68ZVB2K,"(S)-5
-Carbamoyl-10,11-dihydro-5H-dibenzo(b,f)azepin-10-yl acetate","(S)5Carbamoyl10,11dihydro5Hdibenzo(b,f)azepin10yl acetate",BEA68ZVB2K,S,T3285,"Eslicarbazepine Acetate"}

> <pdid>
PD002613

> <targets>
{Beta-secretase,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{179344}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    1.1821   -5.8297    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2971   -6.6057    0.0000 O   0  0
   -0.7292   -4.0692    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19  9  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  5  1  0
 22  8  1  0
 22 23  1  6
M  END
> <name>
CCI_2022

> <id>
32083

> <plate>
HYCPK24635

> <well>
B13

> <supplier_cmpd_name>
²-Estradiol 17-acetate

> <ctcr_id>
15992

> <supplier_cmpd_id>
HY-B0708

> <smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3,5(10)-Estratriene-3,17²-diol 17-acetate",HY-B0708,"²-Estradiol 17-acetate","²-Estradiol 17-acetate"}

> <pdid>
PD001464

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 N   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 C   0  0
   -9.0937   -0.7554    0.0000 O   0  0
   -7.7912   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  7  1  0
 18 19  2  0
 19  4  1  0
 13 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
CCI_2022

> <id>
32084

> <plate>
HYCPK24643

> <well>
K14

> <supplier_cmpd_name>
Amlexanox

> <ctcr_id>
533

> <supplier_cmpd_id>
HY-B0713

> <smiles>
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O

> <pd_targets>
{KDM4E,PYK,RORC,TBK1,IKBKE,GAA,PKM,RAB9A,ALD,NPC1,GPR35,ABCC4,PDE4A,PDE4B,PDE4C,PDE4D,S100A12,S100A13,IL3,FGF1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Transporter,"Membrane receptor","Secreted protein",Eraser,Transferase,"Nuclear receptor",Kinase,Hydrolase,"Family A G protein-coupled receptor","P
rimary active transporter",Phosphodiesterase,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Small molecule receptor (family A GPCR)","ATP-binding cassette","Phosphodiest
erase 4","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Other protein kinase group","Carboxylic acid receptor","ABCC subfamily","Phosphodiesterase 4A","Nuclear hormone rec
eptor subfamily 1 group F member 3","Other protein kinase IKK family","Kynurenic acid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Nuclear hormone receptors","Catalytic receptors","3.2.1.- Glycosidases","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers",
"G protein-coupled receptors","ATP-binding cassette transporter family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Receptor kinases","SLC65 NPC-type cholesterol transporters
","Orphan and other 7TM receptors","ABCC subfamily","Other protein kinases","Class A Orphans","IKK family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,Metabolism,"Signal Transduction","Transport of small molecules",Hemostasis,"RNA Polymerase II Transcription","Innate Immune System","Diseases
 of metabolism","Metabolism of carbohydrates","Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by GPCR","Platelet activation","signaling and aggregation",
"Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Toll-like Receptor Cascades","Diseases of carbohydrate metabolism","Glucose metaboli
sm","Rho GTPase cycle","Plasma lipoprotein clearance","GPCR ligand binding","Response to elevated platelet cytosolic Ca2+","Signaling by FGFR in disease","Transcriptional regulation by RUNX3","Toll Li
ke Receptor 4 (TLR4) Cascade","Glycogen storage diseases",Glycolysis,"RHOBTB GTPase Cycle","LDL clearance","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Toll Like Receptor 5 (TLR5) 
Cascade","Transcriptional regulation by RUNX1","Signaling by FGFR3 in disease","RUNX3 Regulates Immune Response and Cell Migration","MyD88-independent TLR4 cascade","Glycogen storage disease type II (
GAA)","RHOBTB3 ATPase cycle","MyD88 cascade initiated on plasma membrane","RUNX1 regulates transcription of genes involved in interleukin signaling","Signaling by FGFR3 point mutants in cancer","TRIF(
TICAM1)-mediated TLR4 signaling","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","FGFR3 mutant receptor activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Sign
aling by activated point mutants of FGFR3"}

> <broad_targets>
{FGF1,IL3,PDE4A,PDE4B,PDE4C,PDE4D,S100A12,S100A13}

> <broad_moa>
{"histamine receptor modulator"}

> <synonyms>
{amlexanox,68302-57-8,68302578,Amoxanox,Aphthasol,"2-Amino-7-isopropyl-5-oxo-5H-chromeno(2,3-b)pyridine-3-carboxylic acid","2Amino7isopropyl5oxo5Hchromeno(2,3b)pyridine3carboxylic acid",Amlenanox,"Aml
exanoxum (Latin)",AA-673,AA673,"Amlexanoxo (Spanish)",Amlexanoxo,Amlexanoxum,"CHX 3673","AA 673",CHX-3673,CHX3673,UNII-BRL1C2459K,UNIIBRL1C2459K,2,T1639,SAM001246669,Amlexanox,CPD000466352}

> <pdid>
PD001296

> <targets>
{"Immunology & Inflammation related",IKK}

> <classes>
{NF-ºB}

> <pubchem_cids>
{2161}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20  5  2  0
M  END
> <name>
CCI_2022

> <id>
32085

> <plate>
HYCPK24641

> <well>
N9

> <supplier_cmpd_name>
Pentoxifylline

> <ctcr_id>
2338

> <supplier_cmpd_id>
HY-B0715

> <smiles>
Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12

> <pd_targets>
{CHRM1,ACHE,LMNA,CHIT1,TSHR,IMPA1,CYP1A2,ADORA2B,PMP22,RXFP1,PDE4A,PDE4B,PDE4C,PDE4D,NFO,TNF,NFKB1,CHIB1,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7
B,PDE8A,PDE8B,PDE9A,ADORA2A,ADORA1,NT5E}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Unclassified protein","Secreted protein","Other cytosolic protein","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450",Phosphodiester
ase,Phosphatase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Phosphodiesterase 4","Phosphodiesterase 1","Monoamine receptor","Glycohormone r
eceptor","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Phosphodiesterase 4A","Phosphodiesterase 1A","Acetylcholine receptor","
Cytochrome P450 1A1","Adenosine receptor","Relaxin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Acetylcholine turnover","Inositol phosphate turnover","Cytochrome P450","Adenosine turnover","Acetylcholine receptors (muscarinic)","Glycoprotein horm
one receptors","Inositol monophosphatase","CYP1 family","Adenosine receptors","Relaxin family peptide receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Digestion and absorption",Disease,"Developmental Biology","Immune System","Signaling by GPCR","Metabolism of lipids",Mitotic,Digestion,"Infectious disea
se","Inositol phosphate metabolism","Biological oxidations","Nervous system development","Cytokine Signaling in Immune system","GPCR ligand binding","Phospholipid metabolism","M Phase","Digestion of d
ietary carbohydrate","Leishmania infection","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","
Signaling by Interleukins","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Cytochrome P450 - arran
ged by substrate type","Interleukin-10 signaling","Interleukin-1 family signaling","Cell recruitment (pro-inflammatory response)","Amine ligand-binding receptors","Synthesis of PC","Mitotic Anaphase",
"Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Interleukin-1 signaling","Nucleotide-like (purinergic) receptors","Purinergic signaling in leishmaniasis infection","M
uscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3
K8 (TPL2)-dependent MAPK1/3 activation","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADRA2B,NT5E,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7B,PDE8A,PDE8B,PDE9A,TNF}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{pentoxifylline,Trental,6493-05-6,6493056,Oxpentifylline,Pentoxifyllin,Torental,Pentoxyphylline,Dimethyloxohexylxanthine,Pentoxiphyllium,Vazofirin,Pentoxiphylline,Rentylin,"3,7-Dimethyl-1-(5-oxohexyl)
xanthine","3,7Dimethyl1(5oxohexyl)xanthine","BL 191",Pentoxyphyllin,3,7-Dihydro-3,7Dihydro3,T0070,NSC637086,SAM001247011,1503611,Prestw-196,"NSC 637086",Pentoxifylline,CPD000035998,PENTOXIFYLLINE}

> <pdid>
PD000975

> <targets>
{Autophagy,HIV,Phosphodiesterase (PDE)}

> <classes>
{bronchodilator,PDE inhibitor,vasodilator,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4740}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -7.2226   -5.0795    0.0000 C   0  0
   -6.1714   -4.0094    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  6
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
32086

> <plate>
HYCPK24640

> <well>
E19

> <supplier_cmpd_name>
Betamethasone valerate

> <ctcr_id>
7560

> <supplier_cmpd_id>
HY-B0727

> <smiles>
CCCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO

> <pd_targets>
{NR3C1,RORC,FTL}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Unclassified p
rotein",Enzyme,Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 grou
p F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","RUNX3 Regulates Immun
e Response and Cell Migration"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Betamethasone-17-valerate,Betamethasone17valerate,"Betamethasone 17 valerate","BETAMETHASONE VALERATE",Betnovate,"Betamethasone 17-valerate","Betamethasone 17valerate",2152-44-5,2152445,"2152 44 5",B
etaderm,Luxiq,beta-Val,betaVal,"beta Val",Celestod,S1690,"Betamethasone Valerate"}

> <pdid>
PD002454

> <targets>
{Others,Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{16533}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17  6  2  0
M  END
> <name>
CCI_2022

> <id>
32087

> <plate>
HYCPK24638

> <well>
H19

> <supplier_cmpd_name>
Dithranol

> <ctcr_id>
5416

> <supplier_cmpd_id>
HY-B0738

> <smiles>
Oc1cccc2Cc3cccc(O)c3C(=O)c12

> <pd_targets>
{ALOX15,CYP3A4,SIRT5,TSHR,ALOX5,KMT2A,MEN1,HSD17B10,MAPT,ALDH1A1,THRB,HPN,L3MBTL1,USP2,KRT2,MAPK8IP1,KRT12}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Transcription factor",Oxidoreductase,Protease,"Cytochrome P450",Eraser,"Family A G protein-coupled receptor",Reader,"Nucle
ar receptor","Cysteine protease","Cytochrome P450 family 3","Histone deacetylase","Peptide receptor (family A GPCR)",Bromodomain,"Serine protease","Nuclear hormone receptor subfamily 1","Methyl-lysine
/arginine binding protein","Cysteine protease CA clan","Cytochrome P450 family 3A","HDAC class III","Glycohormone receptor","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","MB
T domain","Cysteine protease C1A family","Cytochrome P450 3A4","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Nuclear hormone receptors","Peptidases and proteinases",Lipoxygenases,"CYP3 fami
ly","3.5.1.- Histone deacetylases (HDACs)","Glycoprotein hormone receptors","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Organelle biogenesis and maintenance",Disease,"Neuronal System","Metabolism of proteins","Signal Transduction","Gene expression (Transcription)","Developmental Biology","Metabolism of lip
ids","Mitochondrial biogenesis","Infectious disease","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Biological oxidations","Post-translational protein modificatio
n","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription",Keratinization,"Biosynthesis of specialized proresolving mediators (SPMs)","Transcriptional activation of mitochondrial bi
ogenesis","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds",SUMOylation,"Signal
ing by MET","Generic Transcription Pathway","Formation of the cornified envelope","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Activ
ation of NMDA receptors and postsynaptic events","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","MET Receptor Activation","Transcriptional Regulation by TP53","Biosynthesis of DPAn-3 
SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Regulation of TP5
3 Activity","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived 13-s
eries resolvins","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Methylation","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{RESTW122,NCGC00091330-04,NCGC0009133004,anthralin,Dithranol,1143-38-0,1143380,"1,8-Dihydroxyanthrone","1,8Dihydroxyanthrone","1,8-Dihydroxy-9-anthrone","1,8Dihydroxy9anthrone","1,8-Dihydroxyanthracen
-9(10H)-one","1,8Dihydroxyanthracen9(10H)one",Chrysodermol,Cignolin,"9(10H)-Anthracenone, 1,8-dihydroxy-","9(10H)Anthracenone, 1,8dihydroxy",Cigthranol,Batridol,Lasan,Psoriacid-Stift,PsoriacidStift,An
thra-D,AnthraD,T1068,1500127,Prestw-1224,Anthralin,ANTHRALIN}

> <pdid>
PD002470

> <targets>
{DNA/RNA Synthesis}

> <classes>
{antipsoriatic,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2202}

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.4013   -1.5008    0.0000 C   0  0
   11.7013   -2.2508    0.0000 C   0  0
   11.7028   -3.7516    0.0000 C   0  0
   10.4042   -4.5041    0.0000 C   0  0
   10.4056   -6.0049    0.0000 C   0  0
    9.1071   -6.7574    0.0000 C   0  0
    7.8057   -6.0099    0.0000 C   0  0
    6.5071   -6.7624    0.0000 C   0  0
    5.2057   -6.0148    0.0000 C   0  0
    5.2014   -4.5140    0.0000 C   0  0
    3.9000   -3.7665    0.0000 C   0  0
    3.8957   -2.2657    0.0000 C   0  0
    5.1928   -1.5107    0.0000 C   0  0
    5.1900   -0.5107    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
32088

> <plate>
HYCPK24633

> <well>
E16

> <supplier_cmpd_name>
Eicosapentaenoic acid ethyl ester

> <ctcr_id>
3136

> <supplier_cmpd_id>
HY-B0747

> <smiles>
CCOC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{"ethyl icosapentate","ICOSAPENT ETHYL","Eicosapentaenoic acid ethyl ester","ethyl eicosapentaenoate",Epadel,Vascepa,"Ethyl eicosapentaenoic acid","Timnodonic acid ethyl ester",86227-47-6,86227476,"EP
A ethyl ester","cis-Eicosapentaenoic acid et","cisEicosapentaenoic acid et",1300030,"OMEGA-3-ACID ESTERS (EPA shown)"}

> <pdid>
PD002529

> <targets>
{Endogenous Metabolite}

> <classes>
{hypolipidemic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9831415}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
   -0.7569    3.8938    0.0000 C   0  0
   -0.0050    2.5959    0.0000 O   0  0
   -0.7526    1.2945    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7526   -1.2945    0.0000 C   0  0
   -2.2578   -1.2945    0.0000 C   0  0
   -3.0105    0.0000    0.0000 C   0  0
   -4.3050    0.7526    0.0000 C   0  0
   -4.3050   -0.7526    0.0000 O   0  0
   -2.2578    1.2945    0.0000 C   0  0
   -3.0080    2.5944    0.0000 C   0  0
   -2.2552    3.8919    0.0000 C   0  0
   -4.1749    1.8458    0.0000 O   0  0
   -4.1731    3.3458    0.0000 C   0  0
   -4.8913    4.6521    0.0000 C   0  0
   -6.3917    4.6851    0.0000 C   0  0
   -7.1142    6.0006    0.0000 C   0  0
   -8.6139    6.0336    0.0000 C   0  0
   -6.3363    7.2831    0.0000 C   0  0
    1.5008   -0.0031    0.0000 O   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.4971   -2.6016    0.0000 O   0  0
    3.7502   -1.3070    0.0000 C   0  0
    4.4987   -2.6078    0.0000 C   0  0
    5.9995   -2.6109    0.0000 C   0  0
    6.7481   -3.9117    0.0000 C   0  0
    8.2489   -3.9148    0.0000 C   0  0
    8.9975   -5.2156    0.0000 C   0  0
   10.4983   -5.2187    0.0000 C   0  0
   11.2469   -6.5195    0.0000 C   0  0
   10.4954   -7.8187    0.0000 C   0  0
    8.9954   -7.8170    0.0000 O   0  0
   11.2436   -9.1188    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  7 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 11  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  4 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
CCI_2022

> <id>
32089

> <plate>
HYCPK24636

> <well>
F21

> <supplier_cmpd_name>
Fumagillin

> <ctcr_id>
5374

> <supplier_cmpd_id>
HY-B0751

> <smiles>
COC1C(CCC2(CO2)C1C3(C)OC3CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C/C(O)=O

> <pd_targets>
{METAP2,FFP,MAPT,ALDH1A1,FTL,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MG clan","Metallo protease M24A subfamily","Other cytosolic protein","Unclassified protein","Epigenetic regulator",Transferase,Oxidoreductase,Read
er,"Cysteine protease",Bromodomain,"Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MG: Metallo (M) Peptidases","M24: Methionyl aminopeptidase"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade","Neuronal System",Metabolism,"Vesicle-mediated transport","Transmission across Chemical Synapses","Biological oxidations","Membrane Trafficking","Neurotransmitter re
ceptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation
","Golgi Associated Vesicle Biogenesis","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{METAP2}

> <broad_moa>
{"methionine aminopeptidase inhibitor"}

> <synonyms>
{fumagillin,Amebacillin,Fugilin,"Fumagillin DCH","Fumidil B",NSC9168,H-3,H3,"Fumadil B","U 5762",23110-15-8,23110158,Amebacilin,"WLN: BT3OTJ B C2UY",CHEMBL1992691,NSC-9168,7636-EP2275105A1,7636EP22751
05A1,7636-EP2281820A2,7636EP2281820A2,7636-EP2287157A1,7636EP2287157A1,7636-EP2295414A1,7636EP2295414A1,7636-EP2298754A1,7636EP2298754A1,"NSC 9168"}

> <pdid>
PD013727

> <targets>
{Antibiotic,HIV,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5351474}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.8001  -11.0647    0.0000 C   0  0
    3.9209   -9.8493    0.0000 C   0  0
    2.4288  -10.0030    0.0000 C   0  0
    1.5496   -8.7877    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    3.6547   -7.2649    0.0000 C   0  0
    4.5339   -8.4803    0.0000 C   0  0
    1.2830   -6.2026    0.0000 S   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    0.4032   -4.9877    0.0000 O   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 15  1  0
M  END
> <name>
CCI_2022

> <id>
32090

> <plate>
HYCPK24644

> <well>
A17

> <supplier_cmpd_name>
Gliclazide

> <ctcr_id>
2342

> <supplier_cmpd_id>
HY-B0753

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CC3CCCC3C2

> <pd_targets>
{ALDH1A1,FFP,ALD,LMNA,ABCC8,VEGFA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,"Secreted protein",Oxidoreductase,Transferase,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Gene expression (Transcription)","Biological oxidations",Mitotic,"Disorders of transmembrane transporters","RNA Polymerase II Transcription","Phase I - Functionalizat
ion of compounds","M Phase","ABC transporter disorders","Generic Transcription Pathway","Ethanol oxidation","Mitotic Metaphase and Anaphase","Defective ABCC8 can cause hypo- and hyper-glycemias","Tran
scriptional regulation by the AP-2 (TFAP2) family of transcription factors","Mitotic Anaphase","TFAP2 (AP-2) family regulates transcription of growth factors and their receptors","Nuclear Envelope (NE
) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"ATP channel blocker","insulin secretagogue"}

> <synonyms>
{RESTW55,gliclazide,21187-98-4,21187984,Glimicron,1-(3-Azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea,1(3Azabicyclo(3.3.0)oct3yl)3(ptolylsulfonyl)urea,CHEBI:31654,1-(Hexahydrocyclopenta(c)pyrrol-2
(1H)-yl)-3-(p-tolylsulfonyl)urea,1(Hexahydrocyclopenta(c)pyrrol2(1H)yl)3(ptolylsulfonyl)urea,"Gliclazidum (INN-Latin)","Gliclazidum (INNLatin)","Gliclazida (INN-Spanish)","Gliclazida (INNSpanish)",MFC
D00409893,Gliclazida,S,T1527,1504145,Prestw-558,Gliclazide,GLICLAZIDE}

> <pdid>
PD001261

> <targets>
{Potassium Channel}

> <classes>
{adhesion inhibitor,antidiabetic,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3475}

$$$$
CCI_2022
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
   -2.7865   -5.8012    0.0000 C   0  0
   -1.2873   -5.8517    0.0000 C   0  0
   -0.5819   -7.1754    0.0000 O   0  0
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    2.0369   -5.5810    0.0000 C   0  0
    1.3219   -2.9979    0.0000 C   0  0
    2.6438   -2.3134    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6202    1.5580    0.0000 C   0  0
    2.3134    2.6202    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  0
   -1.2275    2.9507    0.0000 C   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  0
   -4.5559   -1.0150    0.0000 C   0  0
   -5.7543   -1.9171    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -5.7906    1.3683    0.0000 C   0  0
   -5.6720    2.8637    0.0000 C   0  0
   -7.1450    0.7238    0.0000 O   0  0
   -0.7554    4.4143    0.0000 C   0  0
   -1.6383    5.6269    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.6849    5.6245    0.0000 C   0  0
    1.0777    6.9970    0.0000 C   0  0
    1.9620    8.2096    0.0000 C   0  0
    1.3551    9.5814    0.0000 O   0  0
    3.4534    8.0498    0.0000 O   0  0
    4.1310    1.2983    0.0000 C   0  0
    5.2310    2.3170    0.0000 C   0  0
    6.6647    1.8731    0.0000 C   0  0
    7.7666    2.8920    0.0000 C   0  0
    9.1995    2.4483    0.0000 O   0  0
    7.4349    4.3549    0.0000 O   0  0
    4.3434    0.0000    0.0000 C   0  0
    5.7153   -0.6067    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 21 22  1  0
 22  7  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 25 17  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15 29  2  0
 29 30  1  0
 29 31  1  0
 31 13  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 11 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  2  0
 43  9  1  0
 43 44  1  0
M  END
> <name>
CCI_2022

> <id>
32091

> <plate>
HYCPK24645

> <well>
F7

> <supplier_cmpd_name>
Hematoporphyrin

> <ctcr_id>
15801

> <supplier_cmpd_id>
HY-B0754

> <smiles>
CC(O)C1=C(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C(C)O)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hematoporphyrin IX",HY-B0754,Hematoporphyrin,Hematoporphyrin}

> <pdid>
PD072209

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 N   0  0
   -0.0080    6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32092

> <plate>
HYCPK24635

> <well>
H5

> <supplier_cmpd_name>
Troxipide

> <ctcr_id>
4506

> <supplier_cmpd_id>
HY-B0758

> <smiles>
COc1cc(cc(OC)c1OC)C(=O)NC2CCCNC2

> <pd_targets>
{MAPK1,TGR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"glucosamine synthetase stimulant"}

> <synonyms>
{KU54,CHEMBL1566956,troxipide,30751-05-4,30751054,"3,4,5-Trimethoxy-N-(3-piperidyl)benzamide","3,4,5TrimethoxyN(3piperidyl)benzamide","Benzamide, 3,4,5-trimethoxy-N-3-piperidinyl-","Benzamide, 3,4,5tr
imethoxyN3piperidinyl",KU-54,"3,4,5-trimethoxy-n-piperidin-3-ylbenzamide","3,4,5trimethoxynpiperidin3ylbenzamide",99777-81-8,99777818,3,4,5-trimethoxy-N-(piperidin-3-yl)benzam,5trimethoxyN(piperidin3y
l)benzam,T6710,SAM001246756,Troxipide,CPD000466385}

> <pdid>
PD000093

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5597}

$$$$
CCI_2022
  SciTegic11012413012D

 15 13  0  0  1  0            999 V2000
   10.2999    2.2501    0.0000 Cl  0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    1.7500    0.0000 O   0  5
    3.9031    2.2508    0.0000 C   0  0
    5.2039    2.9994    0.0000 N   0  3
    5.2070    4.4994    0.0000 C   0  0
    6.5043    3.7469    0.0000 C   0  0
    6.0690    2.4979    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  CHG  2  10  -1  12   1
M  END
> <name>
CCI_2022

> <id>
32093

> <plate>
HYCPK24633

> <well>
G12

> <supplier_cmpd_name>
Acetyl-L-carnitine (hydrochloride)

> <ctcr_id>
13954

> <supplier_cmpd_id>
HY-B0762

> <smiles>
Cl.CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"O-Acetyl-L-carnitine (hydrochloride)",HY-B0762,"Acetyl-L-carnitine (hydrochloride)","Acetyl-L-carnitine (hydrochloride)"}

> <pdid>
PD051721

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
   10.3003   -3.4709    0.0000 *   0  0
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8557   -0.0704    0.0000 C   0  0  2  0  0  0
   -6.8883    1.0175    0.0000 C   0  0
   -8.3469    0.6672    0.0000 O   0  0
   -8.7727   -0.7711    0.0000 P   0  0
   -9.7794    0.3409    0.0000 O   0  0
   -9.1646   -2.2190    0.0000 O   0  5
   -7.7400   -1.8591    0.0000 O   0  0
   -6.2815   -1.5087    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9972   -3.8553    0.0000 O   0  0
   -6.2713   -4.6486    0.0000 C   0  0
   -7.5943   -3.9418    0.0000 O   0  0
   -6.2223   -6.1486    0.0000 C   0  0
   -7.4963   -6.9419    0.0000 C   0  0
   -7.4474   -8.4411    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 17 16  1  1
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 25  1  6
 26 19  1  0
 26 27  1  0
 27 17  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  1  24  -1
A    1
0.5Ca2+
M  END
> <name>
CCI_2022

> <id>
32094

> <plate>
HYCPK24646

> <well>
E11

> <supplier_cmpd_name>
Bucladesine (calcium)

> <ctcr_id>
16224

> <supplier_cmpd_id>
HY-B0764A

> <smiles>
['0.5Ca2+'].CCCC(=O)Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3OC(=O)CCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dibutyryl cAMP (calcium salt)","DBcAMP (calcium salt)",HY-B0764A,"Bucladesine (calcium)","Bucladesine (calcium)"}

> <pdid>

> <targets>
{Apoptosis,Phosphodiesterase (PDE),PKA}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -6.4975    3.7477    0.0000 O   0  0
   -7.7962    2.9955    0.0000 S   0  0
   -7.7935    1.4955    0.0000 O   0  0
   -6.4959    2.2475    0.0000 O   0  0
   -9.0974    3.7432    0.0000 O   0  0
  -10.3954    2.9913    0.0000 Na  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14  9  1  0
 14 15  1  1
 11 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
  6 22  1  0
 22  2  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25  2  1  0
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
32095

> <plate>
HYCPK24633

> <well>
G10

> <supplier_cmpd_name>
Dehydroepiandrosterone sulfate (sodium salt)

> <ctcr_id>
13952

> <supplier_cmpd_id>
HY-B0765

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(=O)(=O)O[Na])[C@@H]1CCC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium prasterone sulfate",HY-B0765,"Dehydroepiandrosterone sulfate (sodium salt)","Dehydroepiandrosterone sulfate (sodium salt)"}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    0.1500   -2.8200    0.0000 O   0  0
    1.8400   -2.8200    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    1.8400    0.1000    0.0000 C   0  0  2  0  0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    3.0300    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
   -0.6900    1.5700    0.0000 C   0  0  1  0  0  0
    0.1500    0.1000    0.0000 C   0  0  2  0  0  0
   -0.6900   -1.3600    0.0000 C   0  0  1  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  2  0  0  0
   -2.1000    0.1500    0.0000 O   0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -1.3725    0.0700    0.0000 C   0  0
   -0.6010    4.3285    0.0000 C   0  0
    4.1900   -1.3600    0.0000 C   0  0
    2.5846   -4.1210    0.0000 O   0  0
    1.8301   -5.4184    0.0000 C   0  0
    2.5752   -6.7203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10  1  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  6
 12 15  1  0
 15 16  1  0
  8 16  1  1
 12 17  1  6
  7 18  1  6
  3 19  1  1
  2 20  1  1
 20 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
32096

> <plate>
HYCPK24636

> <well>
N21

> <supplier_cmpd_name>
Artemotil

> <ctcr_id>
11234

> <supplier_cmpd_id>
HY-B0770

> <smiles>
O1[C@@H]([C@@H]([C@@H]2CC[C@H]([C@H]3[C@@]42[C@H]1O[C@](OO4)(CC3)C)C)C)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Arteether,Artemotil,75887-54-6,75887546,Beta-Arteether,BetaArteether,SM-227,SM227,"beta-Dihydroartemisinin ethyl ether","betaDihydroartemisinin ethyl ether",Artecef,"E MAL",CHEMBL301267,GTPL9958,SCHE
MBL17156474,CHEBI:135335,BCP28298,C17H28O5,HY-B0770,HYB0770,ZINC8214360,BDBM50426305,MFCD00869355,s3889,CCG-267602,CCG267602,CS-55,CS55,T3327}

> <pdid>
PD000642

> <targets>
{CCL4,CCL5,CXCL10,CXCL9,Parasite}

> <classes>
{Autophagy,Immunology/Inflammation,GPCR/G Protein,Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{3000469}

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 C   0  0
   22.0998    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
32097

> <plate>
HYCPK24638

> <well>
H17

> <supplier_cmpd_name>
Teprenone

> <ctcr_id>
13458

> <supplier_cmpd_id>
HY-B0779

> <smiles>
CC(=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"mucus protecting agent"}

> <synonyms>
{teprenone,Geranylgeranylacetone,Tetraprenylacetone,Selbex,6809-52-5,6809525,Teprenona,Teprenonum,"Teprenonum (INN-Latin)","Teprenonum (INNLatin)","Teprenona (INN-Spanish)","Teprenona (INNSpanish)",UN
II-S8S8451A4O,UNIIS8S8451A4O,3796-63-2,3796632,UNII-57B67OXM8F,UNII57B67OXM8F,(5E,9E,13E)-6,13E)6,10,14,18-tetramethylnonadeca-5,18tetramethylnonadeca5,9,13,17-tetraen-2,17tetraen2,T5008,Teprenone}

> <pdid>
PD012096

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5282199}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.2096    5.9863    0.0000 C   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -7.8153    7.4732    0.0000 C   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -3.9214    8.2433    0.0000 C   0  0
   -2.5659    7.6313    0.0000 N   0  0
   -1.5696    8.7526    0.0000 N   0  0
   -2.3282   10.0467    0.0000 N   0  0
   -3.7933    9.7250    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  2  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 27 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 32  1  0
M  END
> <name>
CCI_2022

> <id>
32098

> <plate>
HYCPK24640

> <well>
A11

> <supplier_cmpd_name>
Fimasartan

> <ctcr_id>
11148

> <supplier_cmpd_id>
HY-B0780

> <smiles>
S=C(N(C)C)Cc1c(=O)n(c(nc1C)CCCC)Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AGTR1}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{AKOS016011331,CCG-269705,CCG269705,CS-3509,CS3509,DB09279,FIMASARTAN,247257-48-3,247257483,"Fimasartan (INN)",UNII-P58222188P,UNIIP58222188P,CHEMBL1951143,Kanarb,P58222188P,BR-A657,BRA657,BR-A-657.K,
BRA657.K,PubChem24450,C27H31N7OS,SCHEMBL2229436,SCHEMBL20126833,DTXSID80179460,CHEBI:136044,BCP11616,EX,T2322,Fimasartan}

> <pdid>

> <targets>
{AGTR1,Angiotensin Receptor,Apoptosis}

> <classes>
{Endocrinology/Hormones,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{9870652}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
   -0.4763   -3.7706    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.8949   -4.8318    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    0.0000    2.7742    0.0000 S   0  0
   -1.2993    3.5238    0.0000 N   0  0
    1.2985    3.5251    0.0000 O   0  0
   -0.0007    4.2742    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
M  END
> <name>
CCI_2022

> <id>
32099

> <plate>
HYCPK24641

> <well>
E20

> <supplier_cmpd_name>
Acetazolamide

> <ctcr_id>
5697

> <supplier_cmpd_id>
HY-B0782

> <smiles>
CC(=O)Nc1sc(nn1)[S](N)(=O)=O

> <pd_targets>
{CA1,CA2,CA9,CA12,CA14,CA3,CA7,CA4,CA15,NCE103,MTCA1,CA13,THRB,CAH1,CA11,CA6,CA5A,MTCA2,CA5B,AMPC,BLM,CAH2,CYNT,CTS1,KMT2A,MEN1,1272966,AQP1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Epigenetic regulator",Lyase,"Nuclear receptor",Hydrolase,Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subf
amily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","Nuclear hormone receptors","Other ion channels","1A. Thyroid hormone receptors",Aquaporins}

> <pathway_reactome>
{"Immune System","Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Metabolism of proteins","DNA Repair","Cytokine Signaling in Immune system","O2/CO2 exchange in eryt
hrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide","Post-translational protein modification","DNA Double-Strand Break Repair","Aquaporin-mediated transport","Signaling b
y Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia",SUMOylation,"Homology Directed Repair","Passive transport by Aquaporins","Interleukin-12 family 
signaling","Regulation of gene expression by Hypoxia-inducible Factor","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interl
eukin-12 signaling","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Homologo
us DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AQP1,CA1,CA12,CA14,CA2,CA3,CA4,CA7}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW,acetazolamide,59-66-5,59665,Diamox,"N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide","N(5Sulfamoyl1,3,4thiadiazol2yl)acetamide",Acetazolamid,Acetamox,Diacarb,Glaupax,Defiltran,Nephramide,Cidamex
,Diluran,Edemox,Dehydratin,Diuramid,Diutazol,Duiramid,Eumicton,Natrionex,Nephramid,Phonurit,Diakarb,Do,T0813,SAM002554883,1500102,Prestw-3,Acetazolamide,CPD000058394,ACETAZOLAMIDE}

> <pdid>
PD002491

> <targets>
{Autophagy,Carbonic Anhydrase}

> <classes>
{carbonic anhydrase inhibitor,antiglaucoma,diuretic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1986}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    1.3009   -3.7516    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 N   0  0
   -6.7425   -4.1498    0.0000 C   0  0
   -7.8605   -5.1498    0.0000 C   0  0
   -9.2856   -4.6816    0.0000 C   0  0
   -9.5926   -3.2133    0.0000 C   0  0
   -8.4746   -2.2133    0.0000 C   0  0
   -7.0495   -2.6815    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  2  0
 23 24  1  0
 24 16  2  0
 14 25  1  0
 25 10  1  0
 25 26  2  0
 26  7  1  0
M  END
> <name>
CCI_2022

> <id>
32100

> <plate>
HYCPK24643

> <well>
B18

> <supplier_cmpd_name>
SU6656

> <ctcr_id>
6535

> <supplier_cmpd_id>
HY-B0789

> <smiles>
CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCCc4c3)c2c1

> <pd_targets>
{ALDH1A1,STK3,PMP22,AMPC,SRC,BRSK2,ALK,NFKB1,BLM,FYN,AURKB,RECQL,KMT2A,RAB9A,STAT6,CHRM1,HBB,CYP2C9,GMNN,LCK,AURKC,YES1,LYN,MAPT,NPC1,CYP2D6,MAPK1,FLT3,MEN1,CYP2C19,CYP1A2,LMNA,ALOX15,NPSR1,CYP3A4,SMN
1,FTL,HIF1A,TGR,LEF,RET,MTOR}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator","Transcription factor","Membrane receptor","Secreted protein",Transporter,"Other nuclear protein",Oxidoreductase,Kinase,
Hydrolase,Reader,"Family A G protein-coupled receptor","Cytochrome P450",Protease,"Protein Kinase",Bromodomain,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cysteine protease",
"Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein","Metallo protease","STE protein kinase group","TK protein kinase group
","CAMK protein kinase group","TKL protein kinase group","Other protein kinase group","Monoamine receptor","Cytochrome P450 family 2C","Cysteine protease CA clan","Cytochrome P450 family 2D","CMGC pro
tein kinase group","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Tudor domain","Metallo protease MAE clan","Atypical protein kinase group","STE prot
ein kinase STE20 family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","TKL protein kinase STKR family","Other protein kinase AUR family","Acetylcholine receptor","Cytochrome
 P450 2C9","Cysteine protease C1A family","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Tyrosine protein kinase PDGFR family","Cytochrome P450 2C19","Cytochrome P450 1A1","Neuropeptide rece
ptor","Cytochrome P450 3A4","Metallo protease M34 family","Tyrosine protein kinase Ret family","Atypical protein kinase PIKK family","STE protein kinase MST subfamily","CAMK protein kinase BRSK subfam
ily","TKL protein kinase STKR Type 1 subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","Transcription factors","G protein-coupled receptors","Cytochrome P45
0","SLC superfamily of solute carriers","Eicosanoid turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinase
s","2.1.1.43 Histone methyltransferases (HMTs)","STAT transcription factors","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","C
MGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family",Lipoxygenases,"Neuropeptide S receptor","CYP3 family",Atypical,"STE20 family","TK: Tyrosine kinase","CAMK-like (CAMKL) family","Other protei
n kinases","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","MST subfamily","Non-receptor tyrosine kinases (nRTKs)","BRSK subfamily","R
eceptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","ERK subfamily","FRAP subfamily","Src family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Developmental Biology","Immune System","DNA Repair",Disease,"Cell Cycle","Gene expression (Transcription)","Neuronal System","Transport of small molecules","Metaboli
sm of RNA","Vesicle-mediated transport","Cellular responses to external stimuli","Biological oxidations","Signaling by Hippo","Nervous system development","Signaling by Receptor Tyrosine Kinases","Cyt
okine Signaling in Immune system","DNA Double-Strand Break Repair","Infectious disease",Mitotic,"RNA Polymerase II Transcription","Signaling by Rho GTPases","Innate Immune System","Signaling by GPCR",
"Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of lipids","Metabolism of non-coding RNA","Membrane Trafficking","Cellular responses to str
ess","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by NTRKs","Signaling by Interleukins","Homology Directed Repair","HIV Infect
ion","M Phase","Generic Transcription Pathway","Rho GTPase cycle","Cytosolic sensors of pathogen-associated DNA","GPCR ligand binding","Neutrophil degranulation","Mitotic G1 phase and G1/S transition"
,"Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Toll-like Receptor Cascades","Signaling by Insulin receptor","Biosynthesis of 
specialized proresolving mediators (SPMs)","snRNP Assembly","trans-Golgi Network Vesicle Budding","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Axon guidance","Ethanol oxida
tion","Signaling by NTRK1 (TRKA)","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Host Interactions of HIV factors","Mitotic Metaphase a
nd Anaphase","Transcriptional regulation by RUNX1","RHOBTB GTPase Cycle","STING mediated induction of host immune responses","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by subst
rate type","G1/S Transition","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","LDL clearance","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor si
gnalling cascade","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"
,"Uptake and function of anthrax toxins","RET signaling","Transcriptional Regulation by TP53","Signalling to ERKs","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","The role of N
ef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RHOBTB3 ATPase cycle","STAT6-mediated indu
ction of chemokines","Amine ligand-binding receptors",Xenobiotics,"Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor a
ctivation events","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Regulation of TP53 Activity","Signalling to RAS","MAP
3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Nef and signal transduction","Separation of Sister Chromatids","Muscarinic acetylcholine receptors","CYP2E1 react
ions","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Activation of AMPK downstream of NMDARs","MAP kinase activation
","PI3K Cascade","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-
inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange
","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs 
are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL1737451,CHEBI:91462,DTXSID601017226,HMS3372L02,BCP14728,NCGC00346933-01,NCGC0034693301,AK547748,FT-0700292,FT0700292,T6997,"EMD 572635",SU6656,572635,"SU 6656"}

> <pdid>
PD002623

> <targets>
{Src,SRC}

> <classes>
{}

> <pubchem_cids>
{5309}

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.9525    2.6576    0.0000 C   0  0
   -4.4525    2.6605    0.0000 C   0  0
   -6.4991    0.7403    0.0000 C   0  0
   -6.4960   -0.7597    0.0000 O   0  0
   -7.8006    1.4876    0.0000 N   0  0
   -9.0991    0.7350    0.0000 C   0  0
   -9.0935   -0.7651    0.0000 C   0  0
  -10.3897   -1.5200    0.0000 C   0  0
  -10.3840   -3.0200    0.0000 F   0  0
  -11.6916   -0.7749    0.0000 C   0  0
  -12.9900   -1.5275    0.0000 O   0  0
  -14.2915   -0.7802    0.0000 C   0  0
  -15.5904   -1.5305    0.0000 C   0  0
  -16.8897   -0.7809    0.0000 C   0  0
  -18.1908   -1.5291    0.0000 N   0  0
  -19.4897   -0.7772    0.0000 C   0  0
  -19.4875    0.7228    0.0000 O   0  0
  -20.7907   -1.5254    0.0000 C   0  0
  -22.2116   -1.4802    0.0000 C   0  0
  -21.4611   -2.7790    0.0000 C   0  0
  -16.8902    0.7191    0.0000 N   0  0
  -15.5914    1.4695    0.0000 C   0  0
  -14.2921    0.7199    0.0000 C   0  0
  -11.6972    0.7251    0.0000 C   0  0
  -10.4010    1.4800    0.0000 C   0  0
  -10.4067    2.9800    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 23 30  2  3
 30 31  1  0
 31 32  2  3
 32 21  1  0
 19 33  1  0
 33 34  2  3
 34 15  1  0
 34 35  1  0
  5 36  1  0
 36 37  2  3
 37  2  1  0
M  END
> <name>
CCI_2022

> <id>
32101

> <plate>
HYCPK24639

> <well>
I8

> <supplier_cmpd_name>
Altiratinib

> <ctcr_id>
12165

> <supplier_cmpd_id>
HY-B0791

> <smiles>
FC1=CC=C(NC(=O)C2(CC2)C(=O)NC2=CC(F)=C(OC3=CC(NC(=O)C4CC4)=NC=C3)C=C2F)C=C1

> <pd_targets>
{NTRK3,NTRK1,MET,TEK,NTRK2,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Trk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase VEGFR 
family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type VII RTKs: Neurotrophin receptor/Trk family","Type X RTKs: HGF (hepatocyte growth fact
or) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Nervous system development","MAPK family signaling cascades","Signaling by NTRKs","Axon guidance","MAPK1/MAPK3 
signaling","Signaling by VEGF","Signaling by NTRK3 (TRKC)","Signaling by NTRK1 (TRKA)","Semaphorin interactions","RAF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Activated NTRK3 signals through PI3K",
"Signalling to ERKs","Sema4D in semaphorin signaling","Activation of TRKA receptors","VEGFR2 mediated cell proliferation","Prolonged ERK activation events","Sema4D mediated inhibition of cell attachme
nt and migration","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{KDR,MET,TEK}

> <broad_moa>
{"MET inhibitor","VEGFR inhibitor"}

> <synonyms>
{Altiratinib,1345847-93-9,1345847939,DCC-2701,DCC2701,DP-5164,DP5164,"Altiratinib (USAN)",UNII-T678746713,UNIIT678746713,T678746713,Altiratinib;DCC2701,Altiratinib(DCC-2701),Altiratinib(DCC2701),SCHEM
BL139906,GTPL9174,CHEMBL3545365,DCC-270,DCC270,EX-A902,EXA902,AOB87118,BCP15682,HY-B0791,HYB0791,BDBM50193395,MFCD289006,T2054}

> <pdid>
PD050156

> <targets>
{c-Met,Tie-2,VEGFR,c-Met/HGFR,FLT3,Trk Receptor}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{54576299}

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
  -14.0594   -9.6208    0.0000 C   0  0
  -12.9718   -8.5878    0.0000 N   0  0
  -13.3230   -7.1295    0.0000 C   0  0
  -11.5323   -9.0126    0.0000 C   0  0
  -10.4441   -7.9791    0.0000 C   0  0
   -9.0046   -8.4038    0.0000 N   0  0
   -8.6534   -9.8621    0.0000 C   0  0
   -7.9164   -7.3703    0.0000 C   0  0
   -8.2701   -5.9126    0.0000 C   0  0
   -7.1846   -4.8774    0.0000 C   0  0
   -5.7452   -5.2998    0.0000 C   0  0
   -5.3916   -6.7576    0.0000 C   0  0
   -6.4771   -7.7928    0.0000 C   0  0
   -6.1201   -9.2506    0.0000 N   0  0
   -4.6795   -9.6712    0.0000 C   0  0
   -3.5958   -8.6341    0.0000 O   0  0
   -4.3225  -11.1290    0.0000 C   0  0
   -2.8827  -11.5494    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.5416   -3.4196    0.0000 O   0  0
   -8.9814   -2.9992    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 26  1  0
 34 29  1  0
 10 35  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
32102

> <plate>
HYCPK24645

> <well>
G4

> <supplier_cmpd_name>
AZ-5104

> <ctcr_id>
11528

> <supplier_cmpd_id>
HY-B0793

> <smiles>
CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc1nccc(n1)c1c[nH]c2ccccc12)OC

> <pd_targets>
{KCNH2,EGFR,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Kinase,"Potassium channels","Protein Kinase","Voltage-gated potassium channel","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Catalytic receptors","Potassium channels","Receptor kinases","Voltage-gated potassium channels","TK: Tyrosine kinase","Receptor tyrosine kinases
 (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Muscle contraction","Signal Transduction","Cardiac conduction","Signaling by GPCR","Phase 3 - rapid repolarisation","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signall
ing pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{AZ5104,1421373-98-9,1421373989,AZ-5104,UNII-2DWZ6SE1E1,UNII2DWZ6SE1E1,2DWZ6SE1E1,CHEMBL3353411,AZD5104,"AZ 5104","Osimertinib metabolite M6",SCHEMBL14663428,EX-A824,EXA824,AMY16678,AOB87166,BCP08428,
HY-B0793,HYB0793,BDBM50029689,MFCD28899992,s7298,AKOS025404698,ZINC147059673,CCG-269587,CCG269587,CS,T2491}

> <pdid>
PD012313

> <targets>
{EGFR,"EGFR (L858R)","EGFR (L858R/T790M)","EGFR (L861Q)","EGFR (wildtype)",HER2/ErbB2}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71496460}

$$$$
CCI_2022
  SciTegic11012413012D

 51 51  0  0  0  0            999 V2000
    4.6951   -9.7081    0.0000 C   0  0
    3.2557   -9.2863    0.0000 N   0  0
    2.9001   -7.8282    0.0000 C   0  0
    1.4598   -7.4061    0.0000 C   0  0
    1.1043   -5.9480    0.0000 N   0  0
    2.1890   -4.9120    0.0000 C   0  0
   -0.3360   -5.5260    0.0000 C   0  0
   -1.4189   -6.5639    0.0000 C   0  0
   -2.8592   -6.1451    0.0000 C   0  0
   -3.9406   -7.1858    0.0000 O   0  0
   -3.5810   -8.6421    0.0000 C   0  0
   -3.2168   -4.6883    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -5.7433   -5.3019    0.0000 C   0  0
   -5.3927   -6.7604    0.0000 N   0  0
   -6.4805   -7.7932    0.0000 C   0  0
   -7.9189   -7.3675    0.0000 C   0  0
   -8.2674   -5.9137    0.0000 C   0  0
   -7.1816   -4.8762    0.0000 N   0  0
   -9.6703   -5.3807    0.0000 C   0  0
  -10.9256   -6.2019    0.0000 C   0  0
  -12.0945   -5.2619    0.0000 N   0  0
  -13.5421   -5.6548    0.0000 C   0  0
  -11.5617   -3.8605    0.0000 C   0  0
  -12.2472   -2.5263    0.0000 C   0  0
  -11.4344   -1.2656    0.0000 C   0  0
   -9.9362   -1.3390    0.0000 C   0  0
   -9.2508   -2.6732    0.0000 C   0  0
  -10.0635   -3.9340    0.0000 C   0  0
   -2.1338   -3.6503    0.0000 C   0  0
   -0.6934   -4.0692    0.0000 C   0  0
    0.3879   -3.0284    0.0000 N   0  0
    0.0282   -1.5713    0.0000 C   0  0
   -1.4128   -1.1550    0.0000 O   0  0
    1.1096   -0.5306    0.0000 C   0  0
    0.7501    0.9257    0.0000 C   0  0
    7.6813    0.8828    0.0000 C   0  0
    7.6813   -0.6172    0.0000 S   0  0
    6.3820   -1.3668    0.0000 O   0  0
    8.9805   -1.3668    0.0000 O   0  0
    7.6813   -2.1172    0.0000 O   0  0
   12.7812    0.8828    0.0000 C   0  0
   12.7812   -0.6172    0.0000 S   0  0
   11.4820   -1.3668    0.0000 O   0  0
   14.0805   -1.3668    0.0000 O   0  0
   12.7812   -2.1172    0.0000 O   0  0
   17.8812    0.8828    0.0000 C   0  0
   17.8812   -0.6172    0.0000 S   0  0
   16.5819   -1.3668    0.0000 O   0  0
   19.1805   -1.3668    0.0000 O   0  0
   17.8812   -2.1172    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
 12 30  1  0
 30 31  2  0
 31  7  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  2  0
 38 40  2  0
 38 41  1  0
 42 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
 47 48  1  0
 48 49  2  0
 48 50  2  0
 48 51  1  0
M  END
> <name>
CCI_2022

> <id>
32103

> <plate>
HYCPK24645

> <well>
E22

> <supplier_cmpd_name>
AZ7550 Mesylate

> <ctcr_id>
15790

> <supplier_cmpd_id>
HY-B0794B

> <smiles>
CNCCN(C)c1cc(OC)c(Nc2nccc(n2)c3cn(C)c4ccccc34)cc1NC(=O)C=C.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AZ7550 trimesylate salt",HY-B0794B,"AZ7550 Mesylate","AZ7550 Mesylate"}

> <pdid>
PD100710

> <targets>
{Drug Metabolite,EGFR,IGF-1R}

> <classes>
{JAK/STAT Signaling,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -5.1851   -3.0098    0.0000 N   0  0
   -6.4804   -3.7665    0.0000 C   0  0
   -6.4728   -5.2665    0.0000 C   0  0
   -5.1700   -6.0099    0.0000 O   0  0
   -3.8748   -5.2534    0.0000 C   0  0
   -3.8823   -3.7534    0.0000 C   0  0
   -7.7994    1.4823    0.0000 N   0  0
   -7.8071    2.9823    0.0000 C   0  0
   -9.1099    3.7257    0.0000 C   0  0
  -10.4052    2.9692    0.0000 O   0  0
  -10.3976    1.4692    0.0000 C   0  0
   -9.0948    0.7258    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
32104

> <plate>
HYCPK24643

> <well>
B20

> <supplier_cmpd_name>
MHY1485

> <ctcr_id>
11455

> <supplier_cmpd_id>
HY-B0795

> <smiles>
[O-][N+](=O)c1ccc(Nc2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{mhy1485,326914-06-1,326914061,"4,6-dimorpholino-N-(4-nitrophenyl)-1,3,5-triazin-2-amine","4,6dimorpholinoN(4nitrophenyl)1,3,5triazin2amine","4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-ami
ne","4,6dimorpholin4ylN(4nitrophenyl)1,3,5triazin2amine","MHY 1485",MHY-1485,MHY1485,C17H21N7O4,"4,6-bis(morpholin-4-yl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine","4,6bis(morpholin4yl)N(4nitrophenyl)1,
3,5triazin2amine",ChemDiv1,T1908}

> <pdid>
PD012312

> <targets>
{mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR signaling,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{2834965}

$$$$
CCI_2022
  SciTegic11012413012D

167191  0  0  1  0            999 V2000
    5.5080    3.2226    0.0000 C   0  0
    6.2445    1.9159    0.0000 C   0  0
    5.4815    0.6235    0.0000 C   0  0
    3.9815    0.6385    0.0000 C   0  0
    6.2184   -0.6840    0.0000 C   0  0  2  0  0  0
    5.4576   -1.9768    0.0000 N   0  0
    3.9978   -2.2972    0.0000 C   0  0
    3.2414   -1.6431    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    3.8907   -5.2570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.5971    4.2107    0.0000 C   0  0
   -2.8471    5.5097    0.0000 N   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2073   -4.4014    0.0000 O   0  0
    6.1968   -3.2820    0.0000 C   0  0  2  0  0  0
    6.8075   -4.6520    0.0000 O   0  0
    7.6968   -3.2944    0.0000 C   0  0  2  0  0  0
    8.6905   -4.4170    0.0000 C   0  0
   10.0658   -3.8183    0.0000 C   0  0
    9.9214   -2.3252    0.0000 C   0  0
    8.4575   -2.0016    0.0000 N   0  0
    7.7183   -0.6964    0.0000 C   0  0
    8.4791    0.5963    0.0000 O   0  0
   21.6708    3.2226    0.0000 C   0  0
   22.4073    1.9159    0.0000 C   0  0
   23.9072    1.9008    0.0000 C   0  0
   21.6443    0.6235    0.0000 C   0  0
   22.3812   -0.6840    0.0000 C   0  0  2  0  0  0
   21.6205   -1.9768    0.0000 N   0  0
   20.1606   -2.2972    0.0000 C   0  0
   19.4043   -1.6431    0.0000 O   0  0
   20.0562   -3.7570    0.0000 C   0  0  2  0  0  0
   20.0536   -5.2570    0.0000 C   0  0
   18.7580   -3.0039    0.0000 N   0  0
   18.7601   -1.5031    0.0000 C   0  0
   20.0604   -0.7553    0.0000 O   0  0
   17.4619   -0.7500    0.0000 C   0  0  2  0  0  0
   17.4619    0.7500    0.0000 C   0  0
   16.1628    1.5000    0.0000 C   0  0
   14.8638    0.7500    0.0000 C   0  0  1  0  0  0
   13.5648    1.5000    0.0000 C   0  0
   13.5648    3.0000    0.0000 C   0  0
   12.5658    4.2107    0.0000 C   0  0
   13.3158    5.5097    0.0000 N   0  0
   14.8638    5.2500    0.0000 C   0  0
   16.1628    6.0000    0.0000 C   0  0
   17.4619    5.2500    0.0000 C   0  0
   17.4619    3.7500    0.0000 C   0  0
   16.1628    3.0000    0.0000 C   0  0
   14.8638    3.7500    0.0000 C   0  0
   14.8638   -0.7500    0.0000 N   0  0
   13.5648   -1.5000    0.0000 C   0  0
   16.1628   -1.5000    0.0000 C   0  0
   21.3702   -4.4014    0.0000 O   0  0
   22.3597   -3.2820    0.0000 C   0  0  2  0  0  0
   22.9704   -4.6520    0.0000 O   0  0
   23.8596   -3.2944    0.0000 C   0  0  2  0  0  0
   24.8533   -4.4170    0.0000 C   0  0
   26.2286   -3.8183    0.0000 C   0  0
   26.0842   -2.3252    0.0000 C   0  0
   24.6204   -2.0016    0.0000 N   0  0
   23.8812   -0.6964    0.0000 C   0  0
   24.6419    0.5963    0.0000 O   0  0
   38.5697    1.9152    0.0000 C   0  0
   37.8071    0.6235    0.0000 C   0  0
   36.3072    0.6385    0.0000 C   0  0
   38.5441   -0.6840    0.0000 C   0  0  2  0  0  0
   37.7833   -1.9768    0.0000 N   0  0
   36.3235   -2.2972    0.0000 C   0  0
   35.5671   -1.6431    0.0000 O   0  0
   36.2190   -3.7570    0.0000 C   0  0  2  0  0  0
   36.2164   -5.2570    0.0000 C   0  0
   34.9208   -3.0039    0.0000 N   0  0
   34.9229   -1.5031    0.0000 C   0  0
   36.2233   -0.7553    0.0000 O   0  0
   33.6247   -0.7500    0.0000 C   0  0  2  0  0  0
   33.6247    0.7500    0.0000 C   0  0
   32.3257    1.5000    0.0000 C   0  0
   31.0266    0.7500    0.0000 C   0  0  1  0  0  0
   29.7276    1.5000    0.0000 C   0  0
   29.7276    3.0000    0.0000 C   0  0
   28.7286    4.2107    0.0000 C   0  0
   29.4786    5.5097    0.0000 N   0  0
   31.0266    5.2500    0.0000 C   0  0
   32.3257    6.0000    0.0000 C   0  0
   33.6247    5.2500    0.0000 C   0  0
   33.6247    3.7500    0.0000 C   0  0
   32.3257    3.0000    0.0000 C   0  0
   31.0266    3.7500    0.0000 C   0  0
   31.0267   -0.7500    0.0000 N   0  0
   29.7276   -1.5000    0.0000 C   0  0
   32.3257   -1.5000    0.0000 C   0  0
   37.5330   -4.4014    0.0000 O   0  0
   38.5225   -3.2820    0.0000 C   0  0  2  0  0  0
   39.1332   -4.6520    0.0000 O   0  0
   40.0225   -3.2944    0.0000 C   0  0  2  0  0  0
   41.0162   -4.4170    0.0000 C   0  0
   42.3915   -3.8183    0.0000 C   0  0
   42.2471   -2.3252    0.0000 C   0  0
   40.7832   -2.0016    0.0000 N   0  0
   40.0440   -0.6964    0.0000 C   0  0
   40.8048    0.5963    0.0000 O   0  0
   52.6857   -5.2839    0.0000 C   0  0
   51.3867   -4.5339    0.0000 N   0  0
   51.3867   -3.0339    0.0000 C   0  0
   50.0876   -2.2839    0.0000 C   0  0  1  0  0  0
   48.7886   -3.0339    0.0000 C   0  0
   48.7886   -4.5339    0.0000 C   0  0
   50.0876   -5.2839    0.0000 C   0  0  1  0  0  0
   50.0876   -6.7839    0.0000 C   0  0
   48.7886   -7.5339    0.0000 C   0  0
   48.2396   -9.0044    0.0000 C   0  0
   46.7396   -9.0044    0.0000 N   0  0
   46.1905   -7.5339    0.0000 C   0  0
   44.8915   -6.7839    0.0000 C   0  0
   44.8915   -5.2839    0.0000 C   0  0
   46.1905   -4.5339    0.0000 C   0  0
   47.4896   -5.2839    0.0000 C   0  0
   47.4896   -6.7839    0.0000 C   0  0
   50.0845   -0.7830    0.0000 C   0  0
   51.3823   -0.0308    0.0000 O   0  0
   48.7837   -0.0345    0.0000 N   0  0
   48.7806    1.4663    0.0000 C   0  0  2  0  0  0
   47.4803    2.2141    0.0000 C   0  0
   50.0970    0.8269    0.0000 O   0  0
   51.0823    1.9501    0.0000 C   0  0  1  0  0  0
   51.6982    0.5824    0.0000 O   0  0
   52.5823    1.9434    0.0000 C   0  0  2  0  0  0
   53.5802    0.8246    0.0000 C   0  0
   54.9533    1.4285    0.0000 C   0  0
   54.8032    2.9210    0.0000 C   0  0
   53.3381    3.2390    0.0000 N   0  0
   52.5939    4.5414    0.0000 C   0  0
   53.3497    5.8371    0.0000 O   0  0
   51.0939    4.5481    0.0000 C   0  0  2  0  0  0
   50.3520    5.8528    0.0000 C   0  0
   51.1101    7.1481    0.0000 C   0  0
   50.3705    8.4531    0.0000 C   0  0
   51.1308    9.7462    0.0000 C   0  0
   52.6308    9.7342    0.0000 C   0  0
   53.3704    8.4293    0.0000 C   0  0
   52.6101    7.1362    0.0000 C   0  0
   50.3381    3.2525    0.0000 N   0  0
   48.8795    2.9265    0.0000 C   0  0
   47.7413    3.9034    0.0000 O   0  0
   58.7533    1.8709    0.0000 C   0  0
   58.7533    0.3709    0.0000 S   0  0
   57.4540   -0.3787    0.0000 O   0  0
   60.0525   -0.3787    0.0000 O   0  0
   58.7533   -1.1291    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  2  0
 14 12  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 16  1  0
 26 27  2  0
 27 19  1  0
 27 22  1  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 14  1  0
  9 31  1  0
 31 32  1  0
 32  6  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
 38 39  1  0
 39  5  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 53  2  0
 54 52  1  1
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 56  1  0
 66 67  2  0
 67 59  1  0
 67 62  1  0
 57 68  1  0
 68 69  1  0
 68 70  1  0
 70 54  1  0
 49 71  1  0
 71 72  1  0
 72 46  1  0
 72 73  1  1
 72 74  1  0
 74 75  1  1
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 74  1  0
 78 79  1  0
 79 45  1  0
 79 80  2  0
 81 82  1  0
 82 83  1  0
 84 82  1  1
 84 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 88 89  1  6
 88 90  1  0
 90 91  1  0
 91 92  2  0
 93 91  1  1
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  6
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  1  0
101102  2  0
102103  1  0
103104  2  0
104105  1  0
105 95  1  0
105106  2  0
106 98  1  0
106101  1  0
 96107  1  0
107108  1  0
107109  1  0
109 93  1  0
 88110  1  0
110111  1  0
111 85  1  0
111112  1  1
111113  1  0
113114  1  1
114115  1  0
115116  1  0
116117  1  0
117113  1  0
117118  1  0
118 84  1  0
118119  2  0
120121  1  0
121122  1  0
122123  1  0
123124  1  0
124125  1  0
125126  1  0
126121  1  0
126127  1  6
127128  1  0
128129  2  0
129130  1  0
130131  1  0
131132  2  0
132133  1  0
133134  2  0
134135  1  0
135125  1  0
135136  2  0
136128  1  0
136131  1  0
123137  1  1
137138  2  0
137139  1  0
139140  1  0
140141  1  6
140142  1  0
142143  1  0
143144  1  1
143145  1  0
145146  1  1
146147  1  0
147148  1  0
148149  1  0
149145  1  0
149150  1  0
150151  2  0
150152  1  0
152153  1  1
153154  1  0
154155  2  0
155156  1  0
156157  2  0
157158  1  0
158159  2  0
159154  1  0
152160  1  0
160143  1  0
160161  1  0
161140  1  0
161162  2  0
163164  1  0
164165  2  0
164166  2  0
164167  1  0
M  END
> <name>
CCI_2022

> <id>
32105

> <plate>
HYCPK24641

> <well>
E18

> <supplier_cmpd_name>
Dihydroergotoxine (mesylate)

> <ctcr_id>
15290

> <supplier_cmpd_id>
HY-B0799

> <smiles>
CCC(C)[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@@H]3CC4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)O[C@@]2(O)[C@@H]7CCCN7C1=O.CC(C)C[C@@H]8N9C(=O)[C@](C)(NC(=O)[C@@H]%10CC%11[C@@H](Cc%12c[nH]c%13cccc%11c%12%13)N(C)C%10)O[C
@@]9(O)[C@@H]%14CCCN%14C8=O.CC(C)[C@@H]%15N%16C(=O)[C@](C)(NC(=O)[C@@H]%17CC%18[C@@H](Cc%19c[nH]c%20cccc%18c%19%20)N(C)C%17)O[C@@]%16(O)[C@@H]%21CCCN%21C%15=O.CN%22C[C@@H](CC%23[C@H]%22Cc%24c[nH]c%25c
ccc%23c%24%25)C(=O)N[C@]%26(C)O[C@@]%27(O)[C@@H]%28CCCN%28C(=O)[C@H](Cc%29ccccc%29)N%27C%26=O.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ergoloid mesylates",HY-B0799,"Dihydroergotoxine (mesylate)","Dihydroergotoxine (mesylate)"}

> <pdid>
PD130019

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9894   -0.3789    0.0000 O   0  0
    8.9894   -1.8789    0.0000 S   0  0
    8.9894   -3.3789    0.0000 O   0  0
    7.6901   -2.6285    0.0000 O   0  0
   10.2887   -2.6285    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
M  END
> <name>
CCI_2022

> <id>
32106

> <plate>
HYCPK24637

> <well>
A18

> <supplier_cmpd_name>
Terbutaline (sulfate)

> <ctcr_id>
6117

> <supplier_cmpd_id>
HY-B0802

> <smiles>
CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TERBUTALINE HEMISULFATE","Terbutaline (sulfate)",MLS000069693,SMR000058516,MFCD00079584,SR-01000000174,SR01000000174,Opera_ID_498,OperaID498,Opera-ID-498,"Opera ID 498",SCHEMBL41870,MLS001148384,SPE
CTRUM1500558,CHEMBL1160544,REGID_for_CID_657301,REGIDforCID657301,REGID-for-CID-657301,"REGID for CID 657301",HMS500D20,HMS1921C15,HMS2092K19,HMS2231,SAM002589944,1500558,CPD001496939}

> <pdid>

> <targets>
{Adrenergic Receptor,Antibiotic,Bacterial}

> <classes>
{bronchodilator,betaadrenergic agonist,Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{657301}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
CCI_2022

> <id>
32107

> <plate>
HYCPK24645

> <well>
I11

> <supplier_cmpd_name>
Proguanil

> <ctcr_id>
16205

> <supplier_cmpd_id>
HY-B0806

> <smiles>
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0806,Proguanil,Proguanil}

> <pdid>
PD009789

> <targets>
{Antifolate,Parasite}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.0333   -7.4056    0.0000 O   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
 15 16  1  0
 16  6  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
32108

> <plate>
HYCPK24643

> <well>
K4

> <supplier_cmpd_name>
Oxaprozin

> <ctcr_id>
1986

> <supplier_cmpd_id>
HY-B0808

> <smiles>
OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3

> <pd_targets>
{SHMT2,MAPK1,PTGS1,KDM4E,PMP22,EPHX2,HPGD,CYP3A4,C5,TSHR,PTGS2,LMNA,LEF,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Secreted protein","Membrane receptor","Other nuclear protein",Transporter,Transferase,Kinase,Oxidoreductase,Eraser,Protease,"Cytochrome P450","Fa
mily A G protein-coupled receptor","Primary active transporter","Protein Kinase","Lysine demethylase","Serine protease","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Metallo protease"
,"ATP-binding cassette","CMGC protein kinase group","Jumonji domain-containing","Serine protease SC clan","Cytochrome P450 family 3A","Glycohormone receptor","Metallo protease MAE clan","ABCC subfamil
y","CMGC protein kinase MAPK family","Serine protease S33 family","Cytochrome P450 3A4","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","Chromatin modifying enzymes",Hydrolases,"Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter 
family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Cyclooxygenase,"1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","Glycoprotein hormone receptors","ABCC subfamily","Mitog
en-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Developmental Biology","Signal Transduction",Disease,"Cell Cycle",Hemostasis,"Metabolism of vitamins and cofactors","Innate Immune System","Metabolism of lipids","Nervous 
system development","Signaling by GPCR","Infectious disease",Mitotic,"Platelet activation","signaling and aggregation","Metabolism of water-soluble vitamins and cofactors","Toll-like Receptor Cascades
","Fatty acid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Leishmania infection","M P
hase","Uptake and actions of bacterial toxins","Response to elevated platelet cytosolic Ca2+","Metabolism of folate and pterines","Toll Like Receptor 5 (TLR5) Cascade","Arachidonic acid metabolism","B
iosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Uptake and functi
on of anthrax toxins","Platelet degranulation","MyD88 cascade initiated on plasma membrane","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Biosynthesis of D-serie
s resolvins","Peptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","MAP kinase activation","Biosynthe
sis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Env
elope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW106,oxaprozin,21256-18-8,21256188,Daypro,"3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid","3(4,5Diphenyl1,3oxazol2yl)propanoic acid",Alvo,"3-(4,5-Diphenyloxazol-2-yl)propanoic acid","3(4,5Diphen
yloxazol2yl)propanoic acid",Oxaprozine,Oxaprozinum,Deflam,"Oxaprozine (INN-French)","Oxaprozine (INNFrench)","Oxaprozinum (INN-Latin)","Oxaprozinum (INNLatin)",WY-21743,WY21743,"Oxaprozina (INN-Spanis
h)","Oxaprozina (INNSpanish)",T0708,SAM001246770,1505267,Prestw-1060,Oxaprozin,CPD000058286,OXAPROZIN}

> <pdid>
PD000533

> <targets>
{COX,NF-ºB}

> <classes>
{antiinflammatory,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{4614}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
CCI_2022

> <id>
32109

> <plate>
HYCPK24641

> <well>
H10

> <supplier_cmpd_name>
Theophylline

> <ctcr_id>
5893

> <supplier_cmpd_id>
HY-B0809

> <smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{theophylline,58-55-9,58559,"1,3-Dimethylxanthine","1,3Dimethylxanthine",Theophyllin,Elixophyllin,Theolair,Nuelin,"Theophylline anhydrous",Respbid,Theocin,Theo-dur,Theodur,Elixophylline,Pseudotheophyl
line,Lanophyllin,Theovent,Uniphyl,Slo-phyllin,Slophyllin,Accurbron,Armophylline,Bronkodyl,SAM002554935,1500568,CPD000058537,THEOPHYLLINE}

> <pdid>

> <targets>
{}

> <classes>
{bronchodilator}

> <pubchem_cids>
{2153}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    5.4162   -6.0366    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4430   -1.8405    0.0000 S   0  0
    7.3249   -3.0538    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    8.5454   -0.3119    0.0000 F   0  0
    7.6633    0.9011    0.0000 F   0  0
    6.1718    0.7439    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  2  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
CCI_2022

> <id>
32110

> <plate>
HYCPK24641

> <well>
G20

> <supplier_cmpd_name>
Fipronil

> <ctcr_id>
1747

> <supplier_cmpd_id>
HY-B0822

> <smiles>
Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F

> <pd_targets>
{GABRB3,RORC,RDL,GABRA1,GABRB1,GABRG2,CYP3A4,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB2,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LMNA}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Other nuclear protein","Ligand-gated ion channel","Nuclear receptor","Cytochrome P450","GABA-A receptor","Nuclear hormone receptor subfamily 1","Cytochrom
e P450 family 3","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Ligand-gated ion channels","Nuclear hormone receptors","Cytochrome P450","GABA<sub>A</sub> receptors","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"Cell Cycle","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Neurotransmitter 
receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","GABA receptor activation","Transcriptional regula
tion by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Biosynthesis of m
aresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chloride channel blocker","GABA gated chloride channel blocker"}

> <synonyms>
{fipronil,SMR000777967,SBI-0206839.P001,SBI0206839.P001,"SBI 0206839.P001",DB-041522,DB041522,"DB 041522",CS-0012838,CS0012838,"CS 0012838",F0822,"Fipronil, PESTANAL(R), analytical standard",FT-063109
7,FT0631097,"FT 0631097",C11099,D01042,K-1417,K1417,K,T2196,1505354,Fipronil,FIPRONIL}

> <pdid>
PD000917

> <targets>
{Cytochrome P450,GABA Receptor}

> <classes>
{antiparasitic,GABA Cl channel agonist,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3352}

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    8.9876   -2.6318    0.0000 (E) 0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4869   -6.7636    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 12 16  1  0
A    1
(E)
M  END
> <name>
CCI_2022

> <id>
32111

> <plate>
HYCPK24641

> <well>
I14

> <supplier_cmpd_name>
Acetamiprid

> <ctcr_id>
15309

> <supplier_cmpd_id>
HY-B0823

> <smiles>
['(E)'].CN(Cc1ccc(Cl)nc1)\C(=N\C#N)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0823,Acetamiprid,Acetamiprid}

> <pdid>
PD077299

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   -4.4796   -7.7200    0.0000 C   0  0
   -4.9493   -6.2955    0.0000 C   0  0
   -3.9506   -5.1752    0.0000 C   0  0
   -2.4819   -5.4802    0.0000 C   0  0
   -3.4802   -6.5995    0.0000 C   0  0
   -4.4205   -3.7498    0.0000 C   0  0
   -5.3996   -3.5464    0.0000 O   0  0
   -3.4218   -2.6295    0.0000 O   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -6.5377    1.6199    0.0000 O   0  0
   -3.8909    1.2065    0.0000 O   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -6.5340   -1.6412    0.0000 C   0  0
   -6.2497   -3.1158    0.0000 C   0  0
   -7.3865   -4.0945    0.0000 C   0  0
   -8.8024   -3.5993    0.0000 C   0  0
   -9.9392   -4.5780    0.0000 Cl  0  0
   -9.0816   -2.1255    0.0000 C   0  0
   -7.9448   -1.1469    0.0000 C   0  0
   -8.2235    0.3270    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
32112

> <plate>
HYCPK24636

> <well>
B3

> <supplier_cmpd_name>
Spirodiclofen

> <ctcr_id>
14472

> <supplier_cmpd_id>
HY-B0826

> <smiles>
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3ccc(Cl)cc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BAJ-2740,HY-B0826,Spirodiclofen,Spirodiclofen}

> <pdid>
PD012091

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 S   0  0
    3.8990   -0.7455    0.0000 P   0  0
    3.8964    0.7545    0.0000 O   0  0
    5.2216    0.0237    0.0000 O   0  0
    5.2178    1.5245    0.0000 C   0  0
    6.5144    2.2787    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
32113

> <plate>
HYCPK24640

> <well>
A22

> <supplier_cmpd_name>
Profenofos

> <ctcr_id>
15111

> <supplier_cmpd_id>
HY-B0832

> <smiles>
CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0832,Profenofos,Profenofos}

> <pdid>
PD157998

> <targets>
{AChE}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2526   -1.3618    0.0000 C   0  0
   -6.2524   -0.2436    0.0000 N   0  0
   -5.4979    1.0528    0.0000 C   0  0
   -6.1032    2.4252    0.0000 Cl  0  0
   -4.0317    0.7358    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  3
    1.3070   -5.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13  8  1  0
  6 14  1  0
 14  2  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  2  16   1  18  -1
M  END
> <name>
CCI_2022

> <id>
32114

> <plate>
HYCPK24635

> <well>
L5

> <supplier_cmpd_name>
Thiamethoxam

> <ctcr_id>
14402

> <supplier_cmpd_id>
HY-B0833

> <smiles>
CN1COCN(Cc2cnc(Cl)s2)/C/1=N/[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0833,Thiamethoxam,Thiamethoxam}

> <pdid>
PD088596

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
   -0.0107   -5.9938    0.0000 C   0  0
    1.2912   -5.2488    0.0000 C   0  0
    2.5886   -6.0033    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.3978   -8.3758    0.0000 C   0  0
    5.9293   -9.8007    0.0000 C   0  0
    4.4293   -9.7955    0.0000 N   0  0
    3.9707   -8.3673    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
M  END
> <name>
CCI_2022

> <id>
32115

> <plate>
HYCPK24638

> <well>
G11

> <supplier_cmpd_name>
Prochloraz

> <ctcr_id>
14840

> <supplier_cmpd_id>
HY-B0845

> <smiles>
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BTS 40542",HY-B0845,Prochloraz,Prochloraz}

> <pdid>
PD078215

> <targets>
{Androgen Receptor,Aryl Hydrocarbon Receptor,Estrogen Receptor/ERR,Fungal}

> <classes>
{Anti-infection,Immunology/Inflammation,Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.6178   -5.9991    0.0000 C   0  0
    5.7316   -4.7889    0.0000 C   0  0
    4.2394   -4.9504    0.0000 C   0  0
    3.3543   -3.7416    0.0000 C   0  0
    1.8543   -3.7441    0.0000 C   0  0
    1.3884   -2.3183    0.0000 O   0  0
    2.6005   -1.4982    0.0000 C   0  0
    3.8991   -0.7459    0.0000 C   0  0
    5.2005   -1.4935    0.0000 N   0  0
    6.5518   -0.8724    0.0000 C   0  0
    7.5556   -1.9870    0.0000 N   0  0
    6.8057   -3.2861    0.0000 C   0  0
    5.3385   -2.9744    0.0000 N   0  0
    3.8154   -2.3143    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 14  4  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
32116

> <plate>
HYCPK24643

> <well>
I8

> <supplier_cmpd_name>
Propiconazole

> <ctcr_id>
15561

> <supplier_cmpd_id>
HY-B0847

> <smiles>
CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0847,Propiconazole,Propiconazole}

> <pdid>
PD080615

> <targets>
{Fungal,Reactive Oxygen Species}

> <classes>
{Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.1153   -4.5884    0.0000 N   0  0
   -0.8163   -5.3384    0.0000 N   0  0
    0.2985   -4.3347    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13  2  1  0
 13  6  2  0
M  END
> <name>
CCI_2022

> <id>
32117

> <plate>
HYCPK24636

> <well>
K6

> <supplier_cmpd_name>
Tricyclazole

> <ctcr_id>
14567

> <supplier_cmpd_id>
HY-B0848

> <smiles>
Cc1cccc2sc3nncn3c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0848,Tricyclazole,Tricyclazole}

> <pdid>
PD016281

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.3013   -0.7461    0.0000 C   0  0
    0.0018   -1.4953    0.0000 O   0  0
    1.3018    0.7547    0.0000 O   0  0
    0.0034    1.5060    0.0000 C   0  0
    2.6015   -2.9986    0.0000 C   0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0
    1.3089   -5.2523    0.0000 C   0  0
    1.3046   -3.7523    0.0000 C   0  0
    0.0012   -3.0082    0.0000 O   0  0
   -1.2953   -3.7642    0.0000 C   0  0
   -2.5991   -3.0225    0.0000 C   0  0
   -3.8934   -3.7807    0.0000 C   0  0
   -5.1994   -3.0411    0.0000 O   0  0
   -6.4933   -3.8016    0.0000 C   0  0
   -6.4787   -5.3016    0.0000 C   0  0
   -7.7704   -6.0642    0.0000 C   0  0
   -9.0767   -5.3269    0.0000 C   0  0
   -9.0913   -3.8270    0.0000 C   0  0
   -7.7997   -3.0644    0.0000 C   0  0
   -7.8144   -1.5636    0.0000 C   0  0
   -7.8291   -0.0637    0.0000 N   0  0
   -3.8840   -5.2806    0.0000 N   0  0
   -2.5802   -6.0224    0.0000 C   0  0
   -1.2859   -5.2642    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  3  0
 18 28  2  0
 28 29  1  0
 29 30  2  0
 30 16  1  0
M  END
> <name>
CCI_2022

> <id>
32118

> <plate>
HYCPK24643

> <well>
I6

> <supplier_cmpd_name>
Azoxystrobin

> <ctcr_id>
15560

> <supplier_cmpd_id>
HY-B0849

> <smiles>
CO\C=C(\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0849,Azoxystrobin,Azoxystrobin}

> <pdid>
PD005287

> <targets>
{Apoptosis,Fungal,Reactive Oxygen Species}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   -0.0160   -5.9953    0.0000 C   0  0
    1.2859   -5.2502    0.0000 C   0  0
    1.2799   -6.7502    0.0000 C   0  0
    2.5818   -6.0055    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0034   -2.9941    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  END
> <name>
CCI_2022

> <id>
32119

> <plate>
HYCPK24633

> <well>
G4

> <supplier_cmpd_name>
Uniconazole

> <ctcr_id>
13959

> <supplier_cmpd_id>
HY-B0873

> <smiles>
CC(C)(C)C(O)\C(=C/c1ccc(Cl)cc1)\n2cncn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0873,Uniconazole,Uniconazole}

> <pdid>
PD017589

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -1.7813   -1.3990    0.0000 O   0  0
   -2.1056   -3.9772    0.0000 C   0  0
   -3.5939   -3.7910    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
 17 19  1  0
 19  8  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  1  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
32120

> <plate>
HYCPK24645

> <well>
H16

> <supplier_cmpd_name>
Halcinonide

> <ctcr_id>
1152

> <supplier_cmpd_id>
HY-B0877

> <smiles>
CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CCl

> <pd_targets>
{AR,PGR,AMPC,NR3C1,SMO}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Nuclear receptor",Hydrolase,"Frizzled family G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Smoothened receptor (frizzled famil
y GPCR)","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfam
ily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","Steroid hormone receptors","Class Frizzled GPCRs","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Organelle biogenesis and maintenance","RNA Polymerase II Transcription","Cilium Assembly","Generic Transcription Pathway","Cargo trafficking to the periciliary memb
rane","Transcriptional regulation by RUNX2","FOXO-mediated transcription","BBSome-mediated cargo-targeting to cilium","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stres
s","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SR-05000001841,SR05000001841,Spectrum_001579,Spectrum001579,Spectrum-001579,"Spectrum 001579",Spectrum2_001540,Spectrum2001540,Spectrum2-001540,"Spectrum2 001540",Spectrum3_001577,Spectrum3001577,Spe
ctrum3-001577,"Spectrum3 001577",Spectrum4_000180,Spectrum4000180,Spectrum4-000180,"Spectrum4 000180",Spectrum5_001257,Spectrum5001257,Spectrum5-001257,"Spectrum5 001257",BSPBio_003114,BSPBio003114,BS
PBio-003114,"BSPBio 003114",KBioGR_000699,KBioGR000699,KBioGR-000699,"KBioGR 000699",KBioSS_002059,KBioSS002059,KBioSS-002059,"KBioSS 002059",DivK1c_000637,DivK1c000637,DivK1c-000637,"DivK1c 000637",S
PECTRUM1503237,SPBio_001360,SPBio001360,SPBio-001360,"SPBio 001360",CHEMBL3039407,SCHEMBL10019829,HMS501P19,KBio1_000637,KBio1000637,KBio1-000637,"KBio1 000637",KBio2_,KBio2,KBio2-,T0107,1503237,Halci
nonide,HALCINONIDE}

> <pdid>
PD001032

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702233}

$$$$
CCI_2022
  SciTegic11012413012D

 92 93  0  0  0  0            999 V2000
   31.8797   -7.1036    0.0000 Na  0  3
   29.3797   -7.1036    0.0000 Na  0  3
   26.8797   -7.1036    0.0000 Na  0  3
   24.3797   -7.1036    0.0000 Na  0  3
   21.8797   -7.1036    0.0000 Na  0  3
   19.3797   -7.1036    0.0000 Na  0  3
    9.0796   -4.2149    0.0000 C   0  0
    9.0762   -5.2149    0.0000 C   0  0
    7.7746   -5.9604    0.0000 C   0  0
    7.7694   -7.4604    0.0000 C   0  0
    9.0659   -8.2148    0.0000 C   0  0
   10.3675   -7.4693    0.0000 C   0  0
   10.3727   -5.9692    0.0000 C   0  0
   11.6765   -5.2260    0.0000 N   0  0
   12.9726   -5.9826    0.0000 C   0  0
   12.9649   -7.4826    0.0000 O   0  0
   14.2765   -5.2393    0.0000 C   0  0
   15.5730   -5.9938    0.0000 C   0  0
   16.8745   -5.2482    0.0000 C   0  0
   16.8797   -3.7482    0.0000 C   0  0
   15.5832   -2.9937    0.0000 C   0  0
   15.5853   -1.4929    0.0000 N   0  0
   14.2870   -0.7398    0.0000 C   0  0
   12.9867   -1.4876    0.0000 O   0  0
   14.2891    0.7610    0.0000 N   0  0
   12.9908    1.5140    0.0000 C   0  0
   12.9908    3.0140    0.0000 C   0  0
   11.6917    3.7639    0.0000 C   0  0
   10.3927    3.0139    0.0000 C   0  0
   10.3927    1.5139    0.0000 C   0  0
   11.6918    0.7639    0.0000 C   0  0
    9.0945    0.7607    0.0000 C   0  0
    7.7941    1.5084    0.0000 O   0  0
    9.0967   -0.7401    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    8.6645   -3.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2998   -3.7504    0.0000 S   0  0
    2.5986   -3.0000    0.0000 O   0  5
    1.3007   -5.2504    0.0000 O   0  0
    2.5992   -4.4998    0.0000 O   0  0
   -3.8978   -3.7504    0.0000 S   0  0
   -3.8973   -5.2504    0.0000 O   0  5
   -5.1973   -3.0013    0.0000 O   0  0
   -5.1965   -4.5011    0.0000 O   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  5
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   14.2816   -3.7394    0.0000 C   0  0
    9.0638   -9.7157    0.0000 C   0  0
    7.7635  -10.4635    0.0000 O   0  0
   10.3620  -10.4687    0.0000 N   0  0
   10.3600  -11.9695    0.0000 C   0  0
    9.0583  -12.7152    0.0000 C   0  0
    9.0532  -14.2152    0.0000 C   0  0
   10.3497  -14.9696    0.0000 C   0  0
   11.6513  -14.2240    0.0000 C   0  0
   12.9478  -14.9785    0.0000 C   0  0
   14.2494  -14.2329    0.0000 C   0  0
   14.2545  -12.7329    0.0000 C   0  0
   12.9580  -11.9785    0.0000 C   0  0
   11.6564  -12.7240    0.0000 C   0  0
   12.9631  -10.4777    0.0000 S   0  0
   11.6664   -9.7236    0.0000 O   0  5
   14.2642   -9.7313    0.0000 O   0  0
   12.9675   -8.9777    0.0000 O   0  0
   15.5465  -14.9877    0.0000 S   0  0
   16.8479  -14.2417    0.0000 O   0  5
   15.5424  -16.4877    0.0000 O   0  0
   16.8434  -15.7415    0.0000 O   0  0
   10.3446  -16.4704    0.0000 S   0  0
   11.6413  -17.2244    0.0000 O   0  5
    9.0435  -17.2168    0.0000 O   0  0
   10.3402  -17.9704    0.0000 O   0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 40 41  1  0
 37 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 45  1  0
 54 49  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 55 58  2  0
 51 59  1  0
 59 60  1  0
 59 61  2  0
 59 62  2  0
 48 63  1  0
 63 64  1  0
 63 65  2  0
 63 66  2  0
 21 67  2  0
 67 17  1  0
 11 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 71  1  0
 80 75  1  0
 79 81  1  0
 81 82  1  0
 81 83  2  0
 81 84  2  0
 77 85  1  0
 85 86  1  0
 85 87  2  0
 85 88  2  0
 74 89  1  0
 89 90  1  0
 89 91  2  0
 89 92  2  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1   6   1  56  -1  60  -1
M  CHG  4  64  -1  82  -1  86  -1  90  -1
M  END
> <name>
CCI_2022

> <id>
32121

> <plate>
HYCPK24642

> <well>
N8

> <supplier_cmpd_name>
Suramin (sodium salt)

> <ctcr_id>
1818

> <supplier_cmpd_id>
HY-B0879A

> <smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)C(=O)Nc7ccc(c8cc(cc(c78)[S]([O-]
)(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0879A,HYB0879A,CS-4445,CS4445,"SURAMIN SODIUM",129-46-4,129464,"suramin hexasodium salt","Suramin hexasodium","Suramin sodium salt",Antrypol,Moranyl,"Fourneau 309",Naganin,Naganine,"Suramine sodi
um","Naphuride sodium","Suramin (sodium salt)","Suramin Hexasodium (USA",T2160,1502032,"Suramin Sodium Salt",SURAMIN}

> <pdid>

> <targets>
{Apoptosis,Parasite,Phosphatase,Reverse Transcriptase,SARS-CoV,Sirtuin,Topoisomerase}

> <classes>
{trypanocidal,antiviral,antiprotozoal,Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5360,8514,101303499}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1983    3.0012    0.0000 O   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0
   -5.2034    7.5029    0.0000 C   0  0
   -6.5039    8.2502    0.0000 C   0  0
   -7.8014    7.4976    0.0000 C   0  0
   -7.7984    5.9976    0.0000 C   0  0
   -6.4978    5.2502    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
32122

> <plate>
HYCPK24635

> <well>
J3

> <supplier_cmpd_name>
Acetohexamide

> <ctcr_id>
1426

> <supplier_cmpd_id>
HY-B0881

> <smiles>
CC(=O)c1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCC2

> <pd_targets>
{LMNA,TSHR,THRB,BLM,ALDH1A1,CHRM1,AMPC,ABCC8,KCNJ11,KCNJ1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Transcription factor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,Hydrolase,"Voltage-gated ion channel","
Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Potassium channels","Glycohormone receptor","Nuclear hormone receptor subfamily 1 gr
oup A","Monoamine receptor","Inwardly rectifying potassium channel","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Glycoprotein hormone receptors","1A. Thyroid hormone receptors","Acetylcholine recepto
rs (muscarinic)","Potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Metabolism of proteins","DNA Repair",Metabolism,"Signal Transduction","Neuronal System",Mitotic,"Infectious disease","Post-translational protein modification","DNA Double-Strand
 Break Repair","Biological oxidations","Signaling by GPCR","Potassium Channels","M Phase","Leishmania infection",SUMOylation,"Homology Directed Repair","Phase I - Functionalization of compounds","GPCR
 ligand binding","Inwardly rectifying K+ channels","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recomb
ination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Potassium transport channels","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated an
ti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologo
us DNA pairing and strand exchange"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ10,KCNJ11}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{acetohexamide,968-81-0,968810,Dymelor,Acetohexamid,Gamadiabet,Dimelor,Hypoglicil,Metaglucina,Tsiklamid,Dimelin,Minoral,Ordimel,Acetohexamida,Acetohexamidum,1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea
,1(4acetylphenyl)sulfonyl3cyclohexylurea,N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea,N(pAcetylphenylsulfonyl)N'cyclohexylurea,1-(,1(,T0816,1505425,Prestw-55,Acetohexamide,ACETOHEXAMIDE}

> <pdid>
PD000420

> <targets>
{Others}

> <classes>
{antidiabetic,Others}

> <pubchem_cids>
{1989}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    6.3995   -1.1258    0.0000 Cl  0  5
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 N   0  3
    3.8976   -0.7500    0.0000 C   0  0
    3.8982   -2.2498    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
M  CHG  2   1  -1   4   1
M  END
> <name>
CCI_2022

> <id>
32123

> <plate>
HYCPK24641

> <well>
G3

> <supplier_cmpd_name>
Edrophonium (chloride)

> <ctcr_id>
16119

> <supplier_cmpd_id>
HY-B0882

> <smiles>
[Cl-].CC[N+](C)(C)c1cccc(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0882,"Edrophonium (chloride)","Edrophonium (chloride)"}

> <pdid>
PD009595

> <targets>
{AChE}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.1517    0.8676    0.0000 C   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 N   0  0
   -7.9382    2.9695    0.0000 C   0  0
   -5.2029    2.9939    0.0000 C   0  0
   -6.5023    3.7436    0.0000 C   0  0
   -7.3681    3.2433    0.0000 Cl  0  0
   -6.5029    5.2436    0.0000 C   0  0
   -5.2041    5.9941    0.0000 C   0  0
   -5.2047    7.4941    0.0000 Cl  0  0
   -3.9048    5.2446    0.0000 C   0  0
   -3.9042    3.7446    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 15  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
M  END
> <name>
CCI_2022

> <id>
32124

> <plate>
HYCPK24636

> <well>
E6

> <supplier_cmpd_name>
Econazole

> <ctcr_id>
10926

> <supplier_cmpd_id>
HY-B0885

> <smiles>
Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1

> <pd_targets>
{HIF1A,RECA,RORC,CYP3A4,DNAB,HSP90AA1,MAPT,KMT2A,MEN1,MAPK1,TP53,SKA,USP2,NPSR1,LMNA,HTT,POLB,MDH1,AMPC,IDO1,NR1H4,IDO2,ADRA2B,CHRM3,HTR2B,HTR2C,TACR2,HTR2A,ADRA2A,SLC6A3,CHRM4,ADRA2C,SLC6A2,CYP1A2,DR
D3,CHRM5,SLC6A4,CYP2C9,CYP2D6,ADORA3,CHRM1,TBXAS1,CYP2C19,FYN,ERG11,AR,NPY2R,PGR,BCHE,CYP8B1,CYP51,CYP17A1,HTR1B,ABCB11,ACHE,ADRA1A,CNR1,CYP121,FFP,GAA,NPY1R,TSHR,ALDH1A1,LEF,RECQL,OPRM1,HTR1A,HTR6,OR
AI1,DRD2,MC3R,OPRD1,OPRK1,MMP9,EGFR,ADORA2A,ADRB3,DRD4,ADORA1,ADRB1,CHRM2,MC5R,SIGMAR1,TACR1,ERBB2,CYP51A1,HRH2,ADRA1D,TRPM2,TRPV5,NR1I2,ULK1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Other nuclear protein",Transporter,"Nuclear receptor","Cytochrome P450",Read
er,Kinase,Protease,"Family A G protein-coupled receptor",Oxidoreductase,Hydrolase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3",Bromodomain,"Protein K
inase","Cysteine protease","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 1","Cytochrome P450 family 2","Cyto
chrome P450 family 5","Cytochrome P450 family 51","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase group","Cysteine protease CA clan","Short peptide rece
ptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrom
e P450 family 2D","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 5A","TK protein kinase group","Cytochrome P450 family 51A","Nuclear hormone receptor subfamily 1 group F member 3",
"Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cysteine protease C19 family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group H member 4","Adrenergic receptor","Acetylchol
ine receptor","Serotonin receptor","Neurokinin receptor","Cytochrome P450 1A1","Dopamine receptor","Cytochrome P450 2C9","Cytochrome P450 2D6","Adenosine receptor","Cytochrome P450 5A1","Cytochrome P4
50 2C19","Tyrosine protein kinase Src family","Cytochrome P450 51A1","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Ion channel","Primary active transporter",Transferase,"Other ion channel
","Voltage-gated ion channel","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 17","ATP-binding cassette","Metallo protease","Miscellaneous ion channel","Transient receptor potential cha
nnel","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 17A","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Ca2
+ release-activated Ca2+ channel family","Metallo protease MAM clan","Nuclear hormone receptor subfamily 1 group I","Other protein kinase group","Nuclear hormone receptor subfamily 3 group C member 4"
,"Neuropeptide Y receptor","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450 17A1","Cannabinoid receptor","Metallo protease M34 family","Opioid receptor","Melanocortin receptor"
,"Metallo protease M10A subfamily","Tyrosine protein kinase EGFR family","Histamine receptor","Nuclear hormone receptor subfamily 1 group I member 2","Other protein kinase ULK family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Cytochrome P450","Heat shock proteins","Kinases (EC 2.7.x.x)","Peptidases and proteinases","G protein-coupled recep
tors","1.13.11.- Dioxygenases","SLC superfamily of solute carriers","Catalytic receptors","1F. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cystein
e (C) Peptidases","Neuropeptide S receptor","1H. Liver X receptor-like receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Tachykinin receptors","SLC6 neur
otransmitter transporter family","CYP1 family","Dopamine receptors","CYP2 family: drug metabolising subset","Adenosine receptors",CYP5,"CYP7 and CYP8 families","Receptor kinases","Mitogen-activated pr
otein kinases (MAP kinases)","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","TK: Tyrosine kinase","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family","Ion channe
ls","Acetylcholine turnover","ATP-binding cassette transporter family","3.2.1.- Glycosidases","Other ion channels","Sigma receptors","Voltage-gated ion channels","Steroid hormone receptors","Neuropept
ide Y receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","ABCB subfamily","Cannabinoid receptors","Glycoprotein hormone receptors","Opioid receptors","Store-operated ion channels","Melanocortin r
eceptors","MA: Metallo (M) Peptidases",CYP39,"CYP46 and CYP51 families","Histamine receptors","Transient Receptor Potential channels","1I. Vitamin D receptor-like receptors","3C. 3-Ketosteroid recepto
rs","Orai channels","M10: Matrix metallopeptidase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Unc-51-like kinase (ULK) family","Type I RTKs: ErbB (epidermal growth factor) receptor fa
mily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)",Metabolism,"Cell Cycle","Neuronal System","Immune System",Disease,"DNA Repair","Signal Transduction","Cellular responses to 
stress","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Transmission across Chemical Synapses","Innate Immune System","Cell Cycle Checkpoints","Infectious disease","Base Excision Rep
air","Metabolism of carbohydrates","Metabolism of amino acids and derivatives","Signaling by GPCR","Disorders of transmembrane transporters","Biological oxidations","Cellular response to hypoxia","Gen
eric Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor C
ascades","G1/S DNA Damage Checkpoints","Leishmania infection","M Phase","Resolution of Abasic Sites (AP sites)","Glucose metabolism","Tryptophan catabolism","Metabolism of steroids","GPCR ligand bindi
ng","SLC transporter disorders","Phase I - Functionalization of compounds","Neurotransmitter clearance","HIV Infection","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Tran
scriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S D
NA damage checkpoint","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Resolution of AP sites via 
the multiple-nucleotide patch replacement pathway",Gluconeogenesis,"Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile 
(PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synaptic cleft","Host Interactions of HIV factors","RUNX3 R
egulates Immune Response and Cell Migration","Biosynthesis of maresins","Centrosome maturation","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DN
A Damage Response","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of MECP2 expression and activity","PCNA-Dependent L
ong Patch Base Excision Repair","Synthesis of bile acids and bile salts","Amine ligand-binding receptors","Peptide ligand-binding receptors",Xenobiotics,"Nucleotide-like (purinergic) receptors",Eicosa
noids,"The role of Nef in HIV-1 replication and disease pathogenesis","Biosynthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Activ
ation of AMPK downstream of NMDARs","MAP kinase activation","Stabilization of p53","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear En
velope (NE) Reassembly","Synthesis of bile acids and bile salts via 27-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Tachykinin receptors bind tachykini
ns","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors","CYP2E1 reactions","Adenosine P1 receptors","Nef and signal transduction","Loss of Nlp from mitotic centroso
mes","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","ERK/MA
PK targets","ERKs are inactivated",Hemostasis,"Developmental Biology","Transport of small molecules","Metabolism of proteins",Autophagy,"Diseases of metabolism","Platelet homeostasis","Nervous system 
development","Ion channel transport","Post-translational protein modification",Macroautophagy,"Phospholipid metabolism","GPCR downstream signalling","Diseases of carbohydrate metabolism","Uptake and a
ctions of bacterial toxins","Platelet calcium homeostasis","Axon guidance","SARS-CoV Infections","Stimuli-sensing channels",SUMOylation,"Selective autophagy","Transcriptional regulation by RUNX2","Gly
cerophospholipid biosynthesis","Metabolism of steroid hormones","G alpha (i) signalling events","Glycogen storage diseases","Ethanol oxidation","Uptake and function of anthrax toxins","Elevation of cy
tosolic Ca2+ levels","EPH-Ephrin signaling","G alpha (q) signalling events","Potential therapeutics for SARS","Semaphorin interactions","TRP channels","SUMO E3 ligases SUMOylate target proteins",Mitop
hagy,"RUNX2 regulates bone development","Synthesis of PC","Endogenous sterols","Androgen biosynthesis","Glycogen storage disease type II (GAA)","Opioid Signalling","MECP2 regulates neuronal receptors 
and channels","EPH-ephrin mediated repulsion of cells","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","SUMOylation of intracellular receptors","Receptor Mediated M
itophagy","RUNX2 regulates osteoblast differentiation","Sterols are 12-hydroxylated by CYP8B1","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","G-protein activation","EGFR Trans
activation by Gastrin","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
{}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{"1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)imidazole","1(2(4chlorobenzyloxy)2(2,4dichlorophenyl)ethyl)imidazole","Imidazole, 1-(2,4-dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)-","Imidazo
le, 1(2,4dichlorobeta((pchlorobenzyl)oxy)phenethyl)",econazole,27220-47-9,27220479,Ecostatin,(+-)-Econazole,(+)Econazole,Spectazole,1-(2-((4-chlorophenyl)methoxy)-2-(2,1(2((4chlorophenyl)methoxy)2(2,4
-dichlorophenyl)et,4dichlorophenyl)et,T0444,Econazole}

> <pdid>
PD005536

> <targets>
{14-¦Á Demethylase,Antibiotic,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{3198}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
32125

> <plate>
HYCPK24640

> <well>
A14

> <supplier_cmpd_name>
Iproniazid

> <ctcr_id>
15108

> <supplier_cmpd_id>
HY-B0886A

> <smiles>
CC(C)NNC(=O)c1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0886A,Iproniazid,Iproniazid}

> <pdid>
PD009098

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    7.7318   -3.7917    0.0000 Na  0  3
   -0.0436   -3.3826    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9548   -6.4986    0.0000 C   0  0
    1.5625   -7.8709    0.0000 C   0  0
    3.0540   -8.0302    0.0000 O   0  5
    0.6791   -9.0832    0.0000 O   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
M  CHG  2   1   1   7  -1
M  END
> <name>
CCI_2022

> <id>
32126

> <plate>
HYCPK24638

> <well>
G13

> <supplier_cmpd_name>
Zomepirac (sodium salt)

> <ctcr_id>
5497

> <supplier_cmpd_id>
HY-B0890

> <smiles>
[Na+].Cn1c(CC([O-])=O)cc(C)c1C(=O)c2ccc(Cl)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW77,"Zomepirac sodium salt","ZOMEPIRAC SODIUM","Sodium zomepirac",64092-48-4,64092484,Zomax,"Zomepirac (sodium salt)",UNII-DA5B6IWF46,UNIIDA5B6IWF46,DA5B6IWF46,NCGC00090751-01,NCGC0009075101,"sod
ium;2-(5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl)acetate","sodium;2(5(4chlorobenzoyl)1,4dimethylpyrrol2yl)acetate",CAS-64092-48-4,CAS64092484,DSSTox_CID_13989,DSSToxCID13989,DSSTox-CID-13989,"DSSTox
 CID 13989",T0264,Prestw-779,"Zomepirac Sodium"}

> <pdid>

> <targets>
{PGE synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{16220118}

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
   10.6857   -0.5742    0.0000 Na  0  3
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 O   0  5
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1017    6.1218    0.0000 C   0  0
   -4.6332    7.5468    0.0000 C   0  0
   -3.1333    7.5416    0.0000 C   0  0
   -2.6747    6.1134    0.0000 O   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    5.3265   -4.2780    0.0000 C   0  0
    6.3872   -3.2163    0.0000 N   0  0
    7.8374   -3.6031    0.0000 O   0  0
    8.8975   -2.5420    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 N   0  0
    7.0226   -7.7470    0.0000 C   0  0
    8.1851   -8.6948    0.0000 N   0  0
    5.5724   -8.1304    0.0000 S   0  0
    4.7596   -6.8697    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 30  2  0
M  CHG  2   1   1  14  -1
M  END
> <name>
CCI_2022

> <id>
32127

> <plate>
HYCPK24636

> <well>
E22

> <supplier_cmpd_name>
Ceftiofur (sodium)

> <ctcr_id>
10955

> <supplier_cmpd_id>
HY-B0898

> <smiles>
[Na+].N([C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSC(=O)c1ccco1)C(=O)/C(=N/OC)/c1nc(N)sc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ceftiofur sodium","Ceftiofur sodium salt",Naxcel,104010-37-9,104010379,"Ceftiofur (sodium)","CCRIS 7601","Ceftiofur monosodium salt",U-64279E,U64279E,UNII-NHI34IS56E,UNIINHI34IS56E,"CM 31-916","CM 3
1916",NHI34IS56E,CHEBI:31383,"Ceftiofur sodium (USAN)",PubChem13661,"Ceftiofur so",T0198,"Sodium ceftiofur"}

> <pdid>

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{23671563}

$$$$
CCI_2022
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1989    1.5002    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
> <name>
CCI_2022

> <id>
32128

> <plate>
HYCPK24635

> <well>
J7

> <supplier_cmpd_name>
Hexylene glycol

> <ctcr_id>
14382

> <supplier_cmpd_id>
HY-B0903

> <smiles>
CC(O)CC(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Methyl-2,4-pentanediol",MPD,HY-B0903,"Hexylene glycol","Hexylene glycol"}

> <pdid>
PD000176

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 66 68  0  0  1  0            999 V2000
   -2.0749    2.3420    0.0000 C   0  0
   -1.9826    0.8448    0.0000 C   0  0
   -0.6422    0.1757    0.0000 C   0  0  1  0  0  0
   -0.3482   -1.3148    0.0000 O   0  0
    1.1118   -1.9131    0.0000 C   0  0
    1.2702   -3.4047    0.0000 O   0  0
    2.4047   -1.0275    0.0000 C   0  0
    3.8363   -1.6838    0.0000 C   0  0  1  0  0  0
    3.8889   -3.1829    0.0000 O   0  0
    5.2168   -0.9297    0.0000 C   0  0  2  0  0  0
    5.2295    0.5702    0.0000 C   0  0
    6.5812   -1.7053    0.0000 C   0  0  1  0  0  0
    6.9977   -3.1484    0.0000 O   0  0
    5.9575   -4.2304    0.0000 C   0  0  2  0  0  0
    4.5019   -3.8680    0.0000 O   0  0
    3.4602   -4.9473    0.0000 C   0  0  2  0  0  0
    2.0047   -4.5848    0.0000 C   0  0
    3.8741   -6.3890    0.0000 C   0  0  1  0  0  0
    2.8324   -7.4683    0.0000 O   0  0
    5.3296   -6.7515    0.0000 C   0  0  1  0  0  0
    6.3713   -5.6722    0.0000 C   0  0  1  0  0  0
    7.8268   -6.0348    0.0000 O   0  0
    5.7407   -8.1950    0.0000 N   0  0
    4.6975   -9.2728    0.0000 C   0  0
    7.1956   -8.5600    0.0000 C   0  0
    8.0416   -1.1083    0.0000 C   0  0  1  0  0  0
    9.2178   -2.0407    0.0000 C   0  0
    8.9996   -3.5256    0.0000 C   0  0
   10.1759   -4.4577    0.0000 N   0  0
    9.9601   -5.9421    0.0000 C   0  0
   11.1376   -6.8713    0.0000 C   0  0  2  0  0  0
   10.9217   -8.3557    0.0000 C   0  0
   12.5311   -6.3161    0.0000 C   0  0
   12.7470   -4.8317    0.0000 C   0  0  2  0  0  0
   14.1405   -4.2765    0.0000 C   0  0
   11.5695   -3.9025    0.0000 C   0  0
    8.3061    0.3882    0.0000 C   0  0
    7.0114    0.9889    0.0000 C   0  0  1  0  0  0
    5.9832   -0.1033    0.0000 C   0  0
    6.3156    2.2786    0.0000 C   0  0
    6.9514    3.6372    0.0000 O   0  0
    4.9262    1.9958    0.0000 C   0  0
    3.7716    2.8480    0.0000 C   0  0
    2.6634    1.9351    0.0000 C   0  0
    1.2617    2.1454    0.0000 C   0  0
    0.6296    0.8223    0.0000 C   0  0  2  0  0  0
    1.2703   -0.5411    0.0000 C   0  0
    0.8873   -1.9922    0.0000 O   0  0
   -0.5606   -2.3870    0.0000 C   0  0  2  0  0  0
   -1.6239   -1.3289    0.0000 O   0  0
   -3.0719   -1.7205    0.0000 C   0  0  2  0  0  0
   -4.1350   -0.6624    0.0000 C   0  0
   -3.4567   -3.1703    0.0000 C   0  0  1  0  0  0
   -4.9046   -3.5620    0.0000 O   0  0
   -2.3935   -4.2285    0.0000 C   0  0  1  0  0  0
   -2.7815   -5.6783    0.0000 O   0  0
   -4.2300   -6.0679    0.0000 C   0  0
   -0.9455   -3.8368    0.0000 C   0  0  1  0  0  0
    0.1160   -4.8978    0.0000 O   0  0
   -0.2709   -6.3470    0.0000 C   0  0
    3.0636    0.4895    0.0000 C   0  0
   16.6419   -3.1092    0.0000 O   0  0
   17.9412   -2.3596    0.0000 P   0  0
   19.2405   -3.1092    0.0000 O   0  0
   17.9412   -0.8596    0.0000 O   0  0
   17.9412   -3.8596    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  6
 20 23  1  1
 23 24  1  0
 23 25  1  0
 12 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 29  1  0
 26 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46  3  1  0
 46 47  1  6
 47 48  1  0
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 55 56  1  6
 56 57  1  0
 55 58  1  0
 58 49  1  0
 58 59  1  6
 59 60  1  0
 44 61  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 63 66  1  0
M  END
> <name>
CCI_2022

> <id>
32129

> <plate>
HYCPK24636

> <well>
K12

> <supplier_cmpd_name>
Tilmicosin (phosphate)

> <ctcr_id>
14561

> <supplier_cmpd_id>
HY-B0905A

> <smiles>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C.O
P(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LY-177370 phosphate","EL-870 phosphate",HY-B0905A,"Tilmicosin (phosphate)","Tilmicosin (phosphate)"}

> <pdid>
PD013877

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -2.5627    0.0004    0.0000 O   0  0
   -3.8792    2.2803    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 N   0  0
   -1.2986   -3.7517    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11  4  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
M  END
> <name>
CCI_2022

> <id>
32130

> <plate>
HYCPK24644

> <well>
C13

> <supplier_cmpd_name>
Meticrane

> <ctcr_id>
1448

> <supplier_cmpd_id>
HY-B0908

> <smiles>
Cc1cc2CCC[S](=O)(=O)c2cc1[S](N)(=O)=O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{diuretic}

> <synonyms>
{RESTW1,meticrane,1084-65-7,1084657,"6-Methylthiochroman-7-sulfonamide 1,1-dioxide","6Methylthiochroman7sulfonamide 1,1dioxide",UNII-I7EKN1924Q,UNIII7EKN1924Q,"SD 17102",Arresten,I7EKN1924Q,Fontiliz,N
CGC00016561-01,NCGC0001656101,"6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-sulfonamide","6methyl1,1dioxo3,4dihydro2Hthiochromene7sulfonamide",CAS-1084-65-7,CAS1084657,2H-1-Benzothiopyran-7-sulfo,
2H1Benzothiopyran7sulfo,T0275,Prestw-11,Meticrane}

> <pdid>
PD000205

> <targets>
{Chloride Channel,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{4165}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
M  END
> <name>
CCI_2022

> <id>
32131

> <plate>
HYCPK24646

> <well>
B13

> <supplier_cmpd_name>
10-Undecenoic acid

> <ctcr_id>
6840

> <supplier_cmpd_id>
HY-B0914

> <smiles>
OC(=O)CCCCCCCCC=C

> <pd_targets>
{MAPT,ABCC4}

> <pathway_gtopdb>
{"Other cytosolic protein",Transporter,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{"Neuronal System",Hemostasis,"Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Neurotransmitter receptors and postsynaptic signal transmission","Response to e
levated platelet cytosolic Ca2+","Activation of NMDA receptors and postsynaptic events","Platelet degranulation","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{"10-UNDECENOIC ACID","10UNDECENOIC ACID","Undec-10-enoic acid","Undec10enoic acid",112-38-9,112389,"Undecenoic acid","10-Hendecenoic acid","10Hendecenoic acid",Desenex,Renselin,Declid,Sevinon,"9-Unde
cylenic acid","9Undecylenic acid","10-Undecylenic acid","10Undecylenic acid","Undecyl-10-enic acid","Undecyl10enic acid",UNDECEN-10-ACID-1,UNDECEN10ACID1,Undecyle,1505468,"UNDECYLENIC ACID"}

> <pdid>
PD000387

> <targets>
{Antibiotic,Endogenous Metabolite,Fungal}

> <classes>
{antifungal,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5634}

$$$$
CCI_2022
  SciTegic11012413012D

 27 24  0  0  0  0            999 V2000
   33.5998    1.1254    0.0000 Zn  0  2
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 C   0  0
   18.0999    2.2500    0.0000 O   0  5
   18.0999    0.7500    0.0000 C   0  0
   16.8006    0.0004    0.0000 O   0  0
   19.3999    0.0000    0.0000 C   0  0
   20.6999    0.7500    0.0000 C   0  0
   21.9998    0.0000    0.0000 C   0  0
   23.2998    0.7500    0.0000 C   0  0
   24.5998    0.0000    0.0000 C   0  0
   25.8998    0.7500    0.0000 C   0  0
   27.1998    0.0000    0.0000 C   0  0
   28.4998    0.7500    0.0000 C   0  0
   29.7998    0.0000    0.0000 C   0  0
   31.0991    0.7496    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
M  CHG  3   1   2   2  -1  15  -1
M  END
> <name>
CCI_2022

> <id>
32132

> <plate>
HYCPK24636

> <well>
M14

> <supplier_cmpd_name>
10-Undecenoic acid (zinc salt)

> <ctcr_id>
11056

> <supplier_cmpd_id>
HY-B0914A

> <smiles>
[Zn+2].[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZINC UNDECYLENATE",557-08-4,557084,zinc;undec-10-enoate,zinc;undec10enoate,"10-Undecenoic acid zinc salt","10Undecenoic acid zinc salt",UNII-388VZ25DUR,UNII388VZ25DUR,"10-Undecenoic acid, zinc salt"
,"10Undecenoic acid, zinc salt","10-Undecenoic acid (zinc salt)","10Undecenoic acid (zinc salt)","10-Undecenoic Acid Zinc","10Undecenoic Acid Zinc","10-Undecenoic acid, zinc salt (2:1)","10Undecenoic 
acid, zinc salt (2:1)",388VZ25DU,T0744,"Zinc undecylenate"}

> <pdid>
PD000388

> <targets>
{Antibiotic,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{11179}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -4.0404    5.2322    0.0000 S   0  0
   -5.5083    5.5410    0.0000 C   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.2496    3.1278    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
M  END
> <name>
CCI_2022

> <id>
32133

> <plate>
HYCPK24636

> <well>
B20

> <supplier_cmpd_name>
Succinylsulfathiazole

> <ctcr_id>
3843

> <supplier_cmpd_id>
HY-B0921

> <smiles>
OC(=O)CCC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2

> <pd_targets>
{LMNA,TSHR}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{succinylsulfathiazole,116-43-8,116438,Cremosuxidine,Sulfasuxidine,Colistatin,Succinylsulphathiazole,Sulfasuccidine,Sulfasuccinil,Sulfadigesin,Sulfasuccithiazole,Sulfasuccidin,Sulfenterone,Kaoxidin,Ka
oxidine,4'-(2-Thiazolylsulfamoyl)succina,4'(2Thiazolylsulfamoyl)succina,T0749,1502025,Prestw-702,Succinylsulfathiazole,SUCCINYLSULFATHIAZOLE}

> <pdid>
PD001424

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{5315}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
 18  6  2  0
M  END
> <name>
CCI_2022

> <id>
32134

> <plate>
HYCPK24643

> <well>
F10

> <supplier_cmpd_name>
Danthron

> <ctcr_id>
176

> <supplier_cmpd_id>
HY-B0923

> <smiles>
Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12

> <pd_targets>
{FFP,MAPT,KMT2A,MEN1,HSD17B10,MAPK1,HTT,ALDH1A1,RORC,HPGD,ALOX15,LMNA,TSHR,RXRA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator",Transferase,Reader,Bromodomain,"Unclassified protein","Transcription factor","Other nuclear protein","Membrane receptor",Oxidoreductase,Kinase,
"Nuclear receptor","Family A G protein-coupled receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 2","CMGC protein
 kinase group","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Nuclear hormone receptor subfamily 2 group B","CMGC protein kinase MAPK family","Nuclear hormone receptor subfami
ly 1 group F member 3","Nuclear hormone receptor subfamily 2 group B member 1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orp
hans","Prostaglandin synthases",Lipoxygenases,"Glycoprotein hormone receptors","2B. Retinoid X receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs",Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle",Disease,"Metabolism of amino acids and derivatives","Innate Immun
e System","RNA Polymerase II Transcription","Biological oxidations","Metabolism of lipids",Mitotic,"Infectious disease","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Generic Tr
anscription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Leishmania infection","Metabolism of steroids","Toll Like Recepto
r 5 (TLR5) Cascade","Transcriptional Regulation by MECP2","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Mitotic Metap
hase and Anaphase","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","MyD88 cascade initiated on plasma membrane","Regulation of MECP2 expression and activity","RUNX3 Regu
lates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Sy
nthesis of bile acids and bile salts","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines
 production","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targe
ts","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{laxative}

> <synonyms>
{danthron,"1,8-Dihydroxyanthraquinone","1,8Dihydroxyanthraquinone",117-10-2,117102,Chrysazin,Dantron,Antrapurol,Dorbane,Istizin,Laxanthreen,Diaquone,Laxanorm,Altan,"1,8-Dihydroxyanthracene-9,10-dione"
,"1,8Dihydroxyanthracene9,10dione",Laxipurin,Zwitsalax,Danivac,Dionone,Duolax,Laxipur,9,10-Anthracenedione,10Anthracenedione,1,8-dih,8dih,T0800,NSC7210,211468,"NSC 7210",DANTHRON,LTAN}

> <pdid>
PD000118

> <targets>
{AMPK,Autophagy,Bacterial,Virus Protease}

> <classes>
{cathartic,Anti-infection,Autophagy,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{2950}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
 18  8  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
32135

> <plate>
HYCPK24635

> <well>
H11

> <supplier_cmpd_name>
Efloxate

> <ctcr_id>
14340

> <supplier_cmpd_id>
HY-B0930

> <smiles>
CCOC(=O)COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Angorlisin,HY-B0930,Efloxate,Efloxate}

> <pdid>
PD001141

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 14  0  0  1  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    1.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2039    2.9994    0.0000 N   0  3
    5.2070    4.4994    0.0000 C   0  0
    6.5043    3.7469    0.0000 C   0  0
    6.0690    2.4979    0.0000 C   0  0
   11.5999    2.2501    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  1  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  CHG  2  12   1  16  -1
M  END
> <name>
CCI_2022

> <id>
32136

> <plate>
HYCPK24635

> <well>
D19

> <supplier_cmpd_name>
Levocarnitine propionate (hydrochloride)

> <ctcr_id>
12267

> <supplier_cmpd_id>
HY-B0932

> <smiles>
C(C(=O)O)[C@@H](OC(=O)CC)C[N+](C)(C)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CRAT}

> <broad_moa>
{"carnitine palmitoyltransferase inhibitor"}

> <synonyms>
{1979366,"Levocarnitine propionate hydrochloride",119793-66-7,119793667,Dromos,"(R)-Propionyl Carnitine Chloride","(R)Propionyl Carnitine Chloride","Propionyl-L-Carnitine hydrochloride","PropionylLCar
nitine hydrochloride",UNII-12FW2YBF04,UNII12FW2YBF04,"ST 261","Levocarnitine propionate (hydrochloride)",12FW2YBF04,"Propionyl L-carnitine hydrochl","Propionyl Lcarnitine hydrochl",T1182,"Propionyl-L-
carnitine hydrochloride"}

> <pdid>
PD028732

> <targets>
{H1 receptor,Others}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuroscience,Others}

> <pubchem_cids>
{157836}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
32137

> <plate>
HYCPK24635

> <well>
B21

> <supplier_cmpd_name>
6-Benzylaminopurine

> <ctcr_id>
5636

> <supplier_cmpd_id>
HY-B0941

> <smiles>
C(Nc1ncnc2[nH]cnc12)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-BENZY,6BENZY,"6 BENZY",6-Benzylaminopurine,6Benzylaminopurine,"6 Benzylaminopurine",1214-39-7,1214397,"1214 39 7",Benzyladenine,N6-Benzyladenine,N6Benzyladenine,"N6 Benzyladenine",N-Benzyladenine,N
Benzyladenine,"N Benzyladenine",N-Benzyl-9H,NBenzyl9H,Prestw-189,"Aminopurine, 6-benzyl"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{62389}

$$$$
CCI_2022
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
    8.9990    0.3638    0.0000 Cl  0  5
    6.4983   -0.7520    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4975   -2.2518    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 N   0  3
  -10.4029    2.9841    0.0000 C   0  0
   -9.1027    2.2366    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2993    0.7296    0.0000 C   0  0
  -15.5984    1.4796    0.0000 C   0  0
  -15.5984    2.9796    0.0000 C   0  0
  -14.2994    3.7296    0.0000 C   0  0
  -13.0004    2.9796    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 13 30  1  0
 30 31  2  0
 31 10  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
CCI_2022

> <id>
32138

> <plate>
HYCPK24640

> <well>
J18

> <supplier_cmpd_name>
Benzethonium chloride

> <ctcr_id>
5464

> <supplier_cmpd_id>
HY-B0942

> <smiles>
[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1

> <pd_targets>
{RORC,CASP9,LMNA,FTL,HIF1A,CYP2D6,APAF1,KISS1R,TSHR,FFP,USP2,ALDH1A1,GROES,GROL,HSPD1,HSPE1,RAD52,KMT2A,MEN1,CYP3A4,MAPT,HTT,TP53,LEF,ADRA2C,CHRM1,SLC6A3,CHRM3,KCNH2,HTR2A,HTR2C,SLC6A4,CHRM2,CHRM4,FYN
,ADRA2B,SLC6A2,TACR2,ERBB2,ADRA2A,CHRM5,ACHE}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Unclassified protein","Membrane receptor","Other cytosolic protein","Epigenetic regulator",Transporter,"Ion channel","Nuclear receptor",Protease
,"Cytochrome P450","Family A G protein-coupled receptor",Transferase,Oxidoreductase,Reader,"Electrochemical transporter","Voltage-gated ion channel",Kinase,Hydrolase,"Nuclear hormone receptor subfamil
y 1","Cysteine protease","Cytochrome P450 family 2","Peptide receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 3","Metallo protease","Small molecule receptor (family A GPCR)","SLC superfam
ily of solute carriers","Potassium channels","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CD clan","Cytochrome P450 family 2D","Short peptide receptor (family A G
PCR)","Glycohormone receptor","Cysteine protease CA clan","Cytochrome P450 family 3A","Metallo protease MAE clan","Monoamine receptor","SLC06 neurotransmitter transporter family","Voltage-gated potass
ium channel","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C14 family","Cytochrome P450 2D6","RF amide receptor","Cysteine protease C19 family","
Cytochrome P450 3A4","Metallo protease M34 family","Adrenergic receptor","Acetylcholine receptor","Serotonin receptor","Tyrosine protein kinase Src family","Neurokinin receptor","Tyrosine protein kina
se EGFR family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Peptidases and proteinases","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-ga
ted ion channels","Catalytic receptors","Acetylcholine turnover","1F. Retinoic acid-related orphans","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","Kisspeptin receptor","Glycop
rotein hormone receptors","CA: Cysteine (C) Peptidases","CYP3 family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","SLC6 neurotransmitter transporter family","Potassium channels","5-Hydroxytry
ptamine receptors","Receptor kinases","Tachykinin receptors","C14: Caspase","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","Voltage-gated potassium channels","TK: Tyrosine kinase
","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Programmed Cell Death","Cell Cycle","Vesicle-mediated transport","Cellular responses to external stimuli",Metabolism,"Signal Transduction",Disease,"DNA Repair","Neu
ronal System","Muscle contraction","Developmental Biology","RNA Polymerase II Transcription",Apoptosis,Mitotic,"Membrane Trafficking","Cellular responses to stress","Biological oxidations","Signaling 
by GPCR","Infectious disease","DNA Double-Strand Break Repair","Metabolism of lipids","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Disorders of transmembrane transporters","Cardia
c conduction","Nervous system development","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","M Phase","trans-Golgi Network Vesicle Budding","Cellular response to hypoxia","Phase I - F
unctionalization of compounds","GPCR ligand binding","Leishmania infection","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and posts
ynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","SLC transporter disorders","Phase 3 - rapid repolarisation","Neurotransmitter clearance","HIV Infec
tion","Axon guidance","Phospholipid metabolism","Transcriptional regulation by RUNX3","Apoptotic factor-mediated response","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Tr
anscriptional Regulation by TP53","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and
 postsynaptic events","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Uptake and function of anthrax toxins","Defective SLC6A3 causes Parkinsonism-dystonia infantile 
(PKDYS)","Serotonin clearance from the synaptic cleft","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","Semaphorin interactions","Glycerophospholipid biosynth
esis","RUNX3 Regulates Immune Response and Cell Migration","Cytochrome c-mediated apoptotic response","Mitotic Anaphase",Xenobiotics,"Peptide ligand-binding receptors","Anti-inflammatory response favo
uring Leishmania parasite infection","Regulation of TP53 Activity","HDR through Single Strand Annealing (SSA)","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 ex
pression and activity","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D in semaphorin signaling","Synthes
is of PC","Formation of apoptosome","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Bio
synthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Stabilization of p53",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Nef and signal transduction",
"Tachykinin receptors bind tachykinins","Sema4D induced cell migration and growth-cone collapse","Regulation of the apoptosome activity","Initiation of Nuclear Envelope (NE) Reformation","Regulation o
f TP53 Degradation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"benzethonium chloride",121-54-0,121540,Phemeride,Quatrachlor,Hyamine,Benzethoniumchloride,"Phemerol Chloride","Hyamine 1622",Phemithyn,Disilyn,Kylacol,Diapp,"Polymine D","Benzetonium chloride","Anti
-germ 77","Antigerm 77","Benzethonii chloridum",Antis,T0401,1500138,Prestw-708,"Benzethonium chloride","BENZETHONIUM CHLORIDE"}

> <pdid>
PD013208

> <targets>
{nAChR}

> <classes>
{antiinfective (topical),Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{8478}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  3
    1.2946    3.7531    0.0000 O   0  5
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  4  10   1  11  -1  13   1  14  -1
M  END
> <name>
CCI_2022

> <id>
32139

> <plate>
HYCPK24636

> <well>
H5

> <supplier_cmpd_name>
Nitromide

> <ctcr_id>
4565

> <supplier_cmpd_id>
HY-B0945

> <smiles>
NC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"3,5Dinitrobenzamide",nitromide,121-81-3,121813,Tristat,Unistat,"Benzamide, 3,5-dinitro-","Benzamide, 3,5dinitro","component of Unistat-3","component of Unistat3","Nitromide (USAN)","component of Tri
stat",Nitroamide,UNII-9DUJ3CMK8S,UNII9DUJ3CMK8S,9DUJ3CMK8S,NSC60719,MFCD00007985,NCGC00094736-01,NCGC0009473601,DSSTox_CID_25836,DSSToxCID25836,DSSTox-CID-25836,"DSSTox CID 25836",D,T0356,1500435,Nitr
omide,NITROMIDE}

> <pdid>
PD001836

> <targets>
{Parasite}

> <classes>
{coccidiostat,antibacterial,Anti-infection}

> <pubchem_cids>
{4511}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6076    5.9975    0.0000 C   0  0
   -2.6107    7.4975    0.0000 C   0  0
   -1.3132    8.2502    0.0000 C   0  0
   -1.3163    9.7502    0.0000 N   0  0
   -0.0126    7.5029    0.0000 C   0  0
   -0.0095    6.0029    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
M  END
> <name>
CCI_2022

> <id>
32140

> <plate>
HYCPK24636

> <well>
F15

> <supplier_cmpd_name>
Sulfamonomethoxine

> <ctcr_id>
1260

> <supplier_cmpd_id>
HY-B0946

> <smiles>
COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{sulfamonomethoxine,1220-83-3,1220833,Sulfamonomethoxin,Daimeton,4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide,4aminoN(6methoxypyrimidin4yl)benzenesulfonamide,Sulfamonmethoxine,Sulfamonometoxi
na,Sulfamonomethoxinum,"Benzenesulfonamide, 4-amino-N-(6-methoxy-4-pyrimidinyl)-","Benzenesulfonamide, 4aminoN(6methoxy4pyrimidinyl)",4-Amino-N-(,4AminoN(,T0699,1501147,Prestw-823,Sulfamonomethoxine,S
ULFAMONOMETHOXINE}

> <pdid>
PD001496

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{5332}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   11.9554   -0.0975    0.0000 H   0  3
    9.4554   -0.0975    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32141

> <plate>
HYCPK24640

> <well>
A12

> <supplier_cmpd_name>
Protriptyline (hydrochloride)

> <ctcr_id>
2879

> <supplier_cmpd_id>
HY-B0949

> <smiles>
[H+].[Cl-].CNCCCC1c2ccccc2C=Cc3ccccc13

> <pd_targets>
{SULT1A1,NFO,KMT2A,MEN1,KDM4E,PMP22,SLC6A2,NFKB1,HSD17B10,SLC6A4,ADORA3,CYP3A4,THPO,HRH1,SULT2A1,CYP2D6,TP53,LMNA,SLC6A3,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Other cytosolic protein","Membrane receptor","Transcription factor","Other nuclear protein",Transferase,Hydrolase,Reader,Eraser,"Elec
trochemical transporter",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Bromodomain,"Lysine demethylase","SLC superfamily of solute carriers","Small molecule receptor (family A
 GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Jumonji domain-containing","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family
 3A","Monoamine receptor","Cytochrome P450 family 2D","Adenosine receptor","Cytochrome P450 3A4","Histamine receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","SLC superfamily of solute carriers","G protein-coupled receptors","Cytochrome P450","1.14.11.- Histone demethylases","SLC6 neurotransmitt
er transporter family","Adenosine receptors","CYP3 family","Histamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Immune System","Neuronal System","Signal Transduction",Hemostasis,"Cell Cycle","Biological oxidations","Nervous system development","Disorders of transmemb
rane transporters","Cytokine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of lipids","Platelet activa
tion","signaling and aggregation","Cell Cycle Checkpoints",Mitotic,"Phase II - Conjugation of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","SLC transporter disorders","S
ignaling by Interleukins","Branched-chain amino acid catabolism","Neurotransmitter clearance","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (P
lug Formation)","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","M Phase","Cytosolic sulfonation of small molecules","Defective SLC6A2 causes orthostatic intolerance (OI)","In
terleukin-1 family signaling","Serotonin clearance from the synaptic cleft","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","p5
3-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Interleukin-1 signaling","Nucleotide-like (purinergic) recep
tors","Biosynthesis of maresins","Amine ligand-binding receptors",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Adenosine P1 recep
tors","Biosynthesis of maresin-like SPMs","Histamine receptors","CYP2E1 reactions","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Autodegradation of th
e E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"tricyclic antidepressant"}

> <synonyms>
{"Protriptyline hydrochloride",1225-55-4,1225554,Maximed,Vivactil,"Protriptyline (hydrochloride)",Concordin,Triptyl,"Triptil hydrochloride","Normethyl EX4442",MK-240,MK240,UNII-44665V00O8,UNII44665V00
O8,MLS000069697,Triptil,Vivactyl,"Protriptyline HCl",SM,1505984,Prestw-930,"PROTRYPTYLINE HYDROCHLORIDE"}

> <pdid>
PD010089

> <targets>
{AChE}

> <classes>
{antidepressant,Neuronal Signaling}

> <pubchem_cids>
{6603149,657385,14667}

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
    9.0819   -9.7710    0.0000 C   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5873   -7.5027    0.0000 C   0  0
    1.2854   -8.2477    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7766  -13.5195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3719  -15.0280    0.0000 C   0  0
   10.3667  -16.5280    0.0000 C   0  0
    9.0651  -17.2735    0.0000 C   0  0
    7.7687  -16.5190    0.0000 C   0  0
    7.7738  -15.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
32142

> <plate>
HYCPK24636

> <well>
D19

> <supplier_cmpd_name>
Oxethazaine

> <ctcr_id>
2812

> <supplier_cmpd_id>
HY-B0955

> <smiles>
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2

> <pd_targets>
{LMNA,CYP3A4,HIF1A,KMT2A,MEN1,SCN1A,SCN2A,SCN3A,CYP2C19,CYP2D6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Epigenetic regulator","Ion channel","Cytochrome P450",Reader,"Voltage-gated ion channel","Cytochrome P450 family 3",Bromodomain,"Voltage-gated s
odium channel","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Cellular responses to external stimuli",Mitotic,"Metabolism of lipids","Cellular responses to stress","Biological oxidations","M Phase","Biosynthesis of specialized proresolv
ing mediators (SPMs)","Cellular response to hypoxia","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylat
ion of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of mare
sin-like SPMs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{RESTW5,Oxethazaine,Oxetacaine,126-27-2,126272,Oxethacaine,Mucaine,Oxaethacainum,Betalgil,oxethazine,UNII-IP8QT76V17,UNIIIP8QT76V17,CHEMBL127592,IP8QT76V17,CHEBI:31947,Wy-806,Wy806,"Oxetacaine (INN)",
NCGC00016382-01,NCGC0001638201,CAS-126-27-2,CAS126272,DSSTox_CID_5818,DSSToxCID5818,DSSTox-CID-5818,"DSSTox CID 5818",DSSTox_RID_77936,DSSToxRID77936,DSSTox-RID-77936,"DSSTox RID 77936",DSSTox_GSID_25
818,DSSToxGSID25818,DSSTox-GSID-25818,"DSSTox GSID 25818",T0044,1503279,Prestw-58,OXETHAZAINE}

> <pdid>
PD001007

> <targets>
{HBV}

> <classes>
{anesthetic (local),Anti-infection}

> <pubchem_cids>
{4621}

$$$$
CCI_2022
  SciTegic11012413012D

 60 62  0  0  0  0            999 V2000
   -7.7836   -6.0202    0.0000 C   0  0
   -7.7866   -4.5202    0.0000 C   0  0
   -6.4889   -3.7663    0.0000 O   0  0
   -6.4919   -2.2655    0.0000 C   0  0
   -7.7927   -1.5185    0.0000 O   0  0
   -5.1942   -1.5116    0.0000 C   0  0
   -5.1972   -0.0108    0.0000 C   0  0
   -3.8995    0.7431    0.0000 C   0  0
   -2.5987   -0.0038    0.0000 O   0  0
   -3.9026    2.2439    0.0000 O   0  0
   -2.6048    2.9978    0.0000 C   0  0
   -2.6058    4.4978    0.0000 C   0  0
   -1.3072    5.2487    0.0000 C   0  0
   -0.0077    4.4995    0.0000 C   0  0
    1.2909    5.2503    0.0000 C   0  0
   -0.0067    2.9995    0.0000 O   0  0
   -1.3053    2.2486    0.0000 C   0  0
   -1.3013    0.7478    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2989   -2.2502    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3031   -3.7508    0.0000 O   0  0
    0.0054   -4.5047    0.0000 C   0  0
    0.0062   -6.0048    0.0000 C   0  0
   -1.2923   -6.7556    0.0000 C   0  0
   -2.6089   -7.4744    0.0000 C   0  0
    0.0081   -7.4632    0.0000 O   0  0
    0.0836   -8.9613    0.0000 C   0  0
   -2.5918   -6.0065    0.0000 C   0  0
   -3.8904   -6.7573    0.0000 O   0  0
   -2.5928   -4.5065    0.0000 C   0  0
   -3.8923   -3.7573    0.0000 C   0  0
   -1.2943   -3.7556    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000   -2.2500    0.0000 C   0  0
    6.4969   -3.7508    0.0000 C   0  0
    5.1968   -4.4990    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.7644   -2.9996    0.0000 C   0  0
    9.0812   -0.7199    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0
    9.0989    0.7502    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
   -0.0164    1.4691    0.0000 C   0  0
    2.6163    1.4692    0.0000 O   0  0
   -3.9045    5.2501    0.0000 N   0  0
   -3.9033    6.7501    0.0000 C   0  0
   -5.2043    4.5015    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 24  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 19  1  0
 55 56  1  0
 55 57  1  0
 12 58  1  0
 58 59  1  0
 58 60  1  0
M  END
> <name>
CCI_2022

> <id>
32143

> <plate>
HYCPK24641

> <well>
G13

> <supplier_cmpd_name>
Erythromycin Ethylsuccinate

> <ctcr_id>
7033

> <supplier_cmpd_id>
HY-B0957

> <smiles>
CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)N(C)C

> <pd_targets>
{AMPC,RECD,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{ABCB1,ALB,CYP3A4,CYP51A1,KCNH2,MLNR,SLC47A1}

> <broad_moa>
{"cytochrome P450 inhibitor","protein synthesis inhibitor"}

> <synonyms>
{"Erythromycin ethyl succinate",1264-62-6,1264626,"Erythromycin, 2'-(ethyl butanedioate)","Erythromycin, 2'(ethyl butanedioate)",ST075191,NCGC00183038-01,NCGC0018303801,CPD001491659,CHEMBL4550869,CHEB
I:94382,HMS3259M20,STK177309,AKOS005410741,MCULE-7434719386,MCULE7434719386,NC00597,SMP2_000005,SMP2000005,SMP2-000005,"SMP2 000005",FT-0625701,FT0625701,5,6-tetrahydr,6tetrahydr,T0474,SAM002564242,"E
rythromycin ethylsuccinate"}

> <pdid>
PD002346

> <targets>
{Antibiotic,Autophagy,Bacterial,HIV}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
{3256}

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    7.9258    0.6940    0.0000 C   0  0
    7.9112   -0.8059    0.0000 C   0  0  2  0  0  0
    9.2031   -1.5682    0.0000 O   0  0
    6.6039   -1.5432    0.0000 C   0  0  2  0  0  0
    6.5893   -3.0431    0.0000 C   0  0
    5.3200   -0.7861    0.0000 C   0  0  2  0  0  0
    4.5654    0.5102    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.5909    6.0055    0.0000 O   0  0
   -5.1894    6.0109    0.0000 O   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4855    8.2648    0.0000 C   0  0
   -6.4834    9.7656    0.0000 C   0  0
   -7.7816   10.5187    0.0000 C   0  0
   -7.7794   12.0195    0.0000 C   0  0
   -9.0776   12.7726    0.0000 C   0  0
   -9.0755   14.2734    0.0000 C   0  0
  -10.3737   15.0265    0.0000 C   0  0
  -10.3716   16.5273    0.0000 C   0  0
   -9.0713   17.2751    0.0000 O   0  0
  -11.6691   17.2800    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  6  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 13 32  1  0
 32 33  1  1
 32 34  1  0
 34 10  1  0
 34 35  1  1
M  END
> <name>
CCI_2022

> <id>
32144

> <plate>
HYCPK24636

> <well>
L21

> <supplier_cmpd_name>
Mupirocin

> <ctcr_id>
3803

> <supplier_cmpd_id>
HY-B0958

> <smiles>
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O

> <pd_targets>
{ILES,IARS1,SKA}

> <pathway_gtopdb>
{Enzyme,Ligase,Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins",Translation,"tRNA Aminoacylation","Cytosolic tRNA aminoacylation"}

> <broad_targets>
{}

> <broad_moa>
{"isoleucyl-tRNA synthetase inhibitor"}

> <synonyms>
{"Mupirocinum (Latin)","Mupirocina (Spanish)",Mupirocin,12650-69-0,"Pseudomonic acid",Bactroban,Mupirocine,Centany,"Pseudomonic acid A",Mupirocina,Mupirocinum,"BRL 4910A",BRL-4910A,UNII-D0GX863OA5,"Ba
ctroban (TN)",CHEMBL719,CHEBI:7025,D0GX863OA5,MRC,Bactoderm,"6-Chloro-2,4-dimethoxy pyrimidine",MFCD01711620,NCGC00164554-03,Plasimine,"mupirocin calcium salt","Mupirocine (French)","Bactroban Ointmen
t",BRL-4910F,80558-54-9,"Centany (TN)","trans-Pseudomonic acid","Mupirocin Neo-Sensitabs","Mupirocin (USP/INN)",SR-05000001947,115074-43-6,1jzs,"Mupirocin (USAN:USP:INN:BAN)","Mupirocin,(S)","mupiroci
n lithium salt",CPD000471888,73346-79-9,SCHEMBL3291,DSSTox_CID_26438,DSSTox_RID_81614,DSSTox_GSID_46438,MLS001074711,BIDD:GT0320,"Mupirocin, Pseudomonic Acid A",cid_446596,SCHEMBL1027618,"Pseudomonic 
acid A lithium salt",DTXSID0046438,CHEBI:94519,GTPL10916,AOB6353,HMS2234E20,HMS3259L05,HMS3712K03,Pharmakon1600-01505706,HY-B0958,ZINC4102194,Tox21_112183,BDBM50290686,MFCD11977847,NSC759182,NSC815348
,AKOS015994756,"Mupirocin, >=92 (HPLC), powder",CCG-213522,DB00410,KS-5137,NC00620,NSC-759182,NSC-815348,NCGC00164554-05,NCGC00164554-06,AS-11580,SMR000471888,SBI-0206892.P001,AB0010371,CAS-12650-69-0
,M2955,S4297,C11758,D01076,M-8680,AB01563109_01,"Mupirocin, Antibiotic for Culture Media Use Only",Q413578,SR-05000001947-1,SR-05000001947-2,BRD-K15262564-001-06-9,"Mupirocin, United States Pharmacope
ia (USP) Reference Standard",T1465,SAM002589979,1505706,MUPIROCIN}

> <pdid>
PD000326

> <targets>
{Antibiotic,Bacterial}

> <classes>
{isoleucyl-tRNA synthetase inhibitor,antimycoplasmal,antibacterial,Anti-infection}

> <pubchem_cids>
{446596}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    1.1256    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  5
   -3.8988    3.7512    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
M  CHG  2   1   1  12  -1
M  END
> <name>
CCI_2022

> <id>
32145

> <plate>
HYCPK24636

> <well>
L17

> <supplier_cmpd_name>
Chloramine-T

> <ctcr_id>
13087

> <supplier_cmpd_id>
HY-B0959

> <smiles>
[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HLORAMINE,Chloramine-T,ChloramineT,"CHLORAMINE T",127-65-1,127651,"Tosylchloramide sodium",Chloralone,Chlorasan,Chlorozone,Acti-chlore,Actichlore,Chloraseptine,Chlorazene,Chlorazone,Chlorseptol,Multi
chlor,Tochlorine,Aktivin,Chlorazan,Chlorosol,Heliogen,Mannolite,Tampules,Tolamine,T0669}

> <pdid>

> <targets>
{Others,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{3641960}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
32146

> <plate>
HYCPK24645

> <well>
I7

> <supplier_cmpd_name>
Cloxiquine

> <ctcr_id>
2493

> <supplier_cmpd_id>
HY-B0963

> <smiles>
Oc1ccc(Cl)c2cccnc12

> <pd_targets>
{RORC,METAP1,MAPT,HSP90AA1,COMT,BOTA,KDM4E,METAP2,LMNA}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Nuclear receptor",Protease,Transferase,Eraser,"Nuclear hormone receptor 
subfamily 1","Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 1 group F","Metallo protease MG clan","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone 
receptor subfamily 1 group F member 3","Metallo protease M24A subfamily","Metallo protease M27 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Peptidases and proteinases","Heat shock proteins","Catecholamine turnover","Chromatin modifying enzymes","1F. Retinoic acid-rela
ted orphans","MG: Metallo (M) Peptidases","1.14.11.- Histone demethylases","M24: Methionyl aminopeptidase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Neuronal System","Cell Cycle",Disease,"RNA Polymerase II Transcription","Signaling by GPCR","Transmission across Chemical Synapses",Mitotic,"I
nfectious disease","Generic Transcription Pathway","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Neurotransmitter clearance",
"Uptake and actions of bacterial toxins","M Phase","Transcriptional regulation by RUNX3","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","G2/M Transition","Dopam
ine clearance from the synaptic cleft","Neurotoxicity of clostridium toxins","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Visual phototransduction","Post NMDA
 receptor activation events","Centrosome maturation","Enzymatic degradation of dopamine by COMT","Toxicity of botulinum toxin type A (botA)","Mitotic Anaphase","The phototransduction cascade","Activat
ion of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembly",Inactivation,"recovery and regulation of th
e phototransduction cascade","Loss of Nlp from mitotic centrosomes","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{KCNK18}

> <broad_moa>
{"potassium channel activator"}

> <synonyms>
{5-CHLORO-8-HYDROXYQUINOLINE,5CHLORO8HYDROXYQUINOLINE,130-16-5,130165,Cloxiquine,cloxyquin,5-Chloroquinolin-8-ol,5Chloroquinolin8ol,5-Chloro-8-quinolinol,5Chloro8quinolinol,"8-Quinolinol, 5-chloro-","
8Quinolinol, 5chloro",Dermofongin,5-Chlorooxine,5Chlorooxine,Chlorisept,Dermofungin,5-Chloro-8-oxyquinoline,5Chloro8oxyquinoline,Chloroxychinolin,"Dermofongin A",8-Hydroxy-5,8Hydroxy5,T0509,1500202,CL
OXYQUIN}

> <pdid>
PD002409

> <targets>
{Bacterial,Fungal,Parasite,PPAR}

> <classes>
{antifungal,antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2817}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    7.5973   -3.3752    0.0000 H   0  3
    5.0973   -3.3752    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
   -2.5901   -6.0004    0.0000 C   0  0
   -2.5900   -7.5004    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 N   0  0
    1.3070   -5.2503    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 16 26  1  0
 26  8  1  0
 26 27  2  0
 27  5  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32147

> <plate>
HYCPK24637

> <well>
E12

> <supplier_cmpd_name>
Thioridazine (hydrochloride)

> <ctcr_id>
103

> <supplier_cmpd_id>
HY-B0965

> <smiles>
[H+].[Cl-].CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <pd_targets>
{GMNN,ALDH1A1,STAT6,MAPT,LMNA,KMT2A,PIM1,MEN1,NPSR1,CYP3A4,RORC,KDM4E,PMP22,NFO,FFP,MAPK1,TP53,RAD52,ADRA1A,HTR2A,DRD5,HTR7,DRD2,PDR5,KCNH2,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,HTT,ALB,CHRM2,SCN1A,SCN2A
,SCN3A,CHRM5,HTR2C,DRD4,REP,CHRM4,CACNA1C,HRH1,CHRM1,DRD3,HTR6,KCNJ6,HTR1A,CHRM3,HTR2B,ABCB11,HTR1B,HTR1D,HTR1F,SIGMAR1,DRD1,PSMA6,EGFR,CYP2C19,SLC6A3,HRH2,OPRK1,SLC6A2,CYP1A2,CYP2D6,SLC6A4,SCN5A,MTOR
,FYN,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel","Secreted protein",Oxidored
uctase,Reader,Kinase,"Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor",Eraser,Hydrolase,Transferase,"Voltage-gated ion channel","Primary active transporter","Electrochemical t
ransporter",Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine demethylase","Small molecule receptor (family A GP
CR)","Potassium channels","Voltage-gated sodium channel","Voltage-gated calcium channel","ATP-binding cassette","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 
1","CAMK protein kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase grou
p","Monoamine receptor","Voltage-gated potassium channel","Inwardly rectifying potassium channel","ABCB subfamily","TK protein kinase group","Cytochrome P450 family 2C","SLC06 neurotransmitter transpo
rter family","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Atypical protein kinase group","CAMK protein kinase PIM family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone rec
eptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Adrenergic receptor","Dopamine receptor","Serotonin receptor","Acetylcholine receptor","Histamine receptor","Tyrosine protein kin
ase EGFR family","Cytochrome P450 2C19","Opioid receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kinase ER
K1","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels",Transporters,"Transcription factors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Nuc
lear hormone receptors","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transporter family","Sigma receptors","Catalytic receptors","SLC superfamily of solute carriers","ST
AT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","CAMK: Calcium/calmodulin-dependent protein kinases","Neuropeptide S receptor","CYP3 family","1F. Retinoic acid-related orphans",
"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Acetylcholine receptors (musca
rinic)","Viral protein targets","Voltage-gated calcium channels","Histamine receptors","ABCB subfamily","Receptor kinases","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter fa
mily","Opioid receptors","CYP1 family","Voltage-gated sodium channels",Atypical,"PIM family","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Coronavirus (CoV) pro
teins","Inwardly rectifying potassium channels","TK: Tyrosine kinase","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","Receptor tyrosi
ne kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System","Neuronal System","Gene expression (Transcription)",Disease,"Developmental Biology","DNA Repair","Signal Transduction","Muscle contraction",Mitotic,"Biological
 oxidations","Innate Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Infect
ious disease","Metabolism of lipids","Nervous system development","Cell Cycle Checkpoints","DNA Double-Strand Break Repair","Signaling by GPCR","Cardiac conduction","Disorders of transmembrane transpo
rters","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Neurotransmitter receptors and postsynaptic signal transmission
","M Phase","Generic Transcription Pathway","FLT3 signaling in disease","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwan
n cell myelination","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Homology Directed Repair","GPCR ligand binding","Phase 3 - rapid repolarisation","Metabolism of steroids","SARS-CoV Inf
ections","Axon guidance","Regulation of mitotic cell cycle","GPCR downstream signalling","SLC transporter disorders","Neurotransmitter clearance","HIV Infection","G1/S Transition","Ethanol oxidation",
"STING mediated induction of host immune responses","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by FLT3 ITD
 and TKD mutants","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damag
e checkpoint","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Bile acid and bile salt metabo
lism","SARS-CoV-2 Infection","NCAM signaling for neurite out-growth","GABA receptor activation","Potential therapeutics for SARS","APC/C-mediated degradation of cell cycle proteins","G alpha (q) signa
lling events","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearan
ce from the synaptic cleft","L1CAM interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Activation of the pre-replicative complex","STAT6-mediated induction of chemok
ines","Post NMDA receptor activation events","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","STAT5 activation downstream of FLT3 ITD mutants
","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53
-Dependent G1 DNA Damage Response","HDR through Single Strand Annealing (SSA)","Amine ligand-binding receptors","Regulation of MECP2 expression and activity","Recycling of bile acids and salts","SARS-
CoV-2 Genome Replication and Transcription","NCAM1 interactions","GABA B receptor activation","Synthesis of bile acids and bile salts","Activation of APC/C and APC/C:Cdc20 mediated degradation of mito
tic proteins","Gastrin-CREB signalling pathway via PKC and MAPK",Xenobiotics,"MECP2 regulates neuronal receptors and channels","Interaction between L1 and Ankyrins","Regulation of TP53 Activity","The 
role of Nef in HIV-1 replication and disease pathogenesis","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","MAP kinase activation","Stabilization of p53",Adrenoceptors,"Serotonin receptors","Dopamine receptors","Muscarinic acetylcholine receptors","Replication of the SARS-CoV-
2 genome","Histamine receptors","Activation of GABAB receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","APC/C:Cdc20 mediated degradation of mitotic proteins","EGFR Tran
sactivation by Gastrin","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","Nef and signal transduction","Initiation 
of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gam
ma subunits","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated
 degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW7,"Thioridazine hydrochloride",130-61-0,130610,"Thioridazine Hcl","Sonapax hydrochloride","Thioridazine chloride","Mellaril hydrochloride",Thioridazine.HCl,Aldazine,"USAF SZ-B","USAF SZB","USAF 
SZ-3","USAF SZ3","Thioridazine (hydrochloride)","Thioridazine-d3 Hydrochloride","Thioridazined3 Hydrochloride",ML,T0365,SAM002564240,1500575,Prestw-78,CPD000058380,"THIORIDAZINE HYDROCHLORIDE"}

> <pdid>
PD009853

> <targets>
{5-HT Receptor,Apoptosis,Autophagy,Bacterial,Dopamine Receptor}

> <classes>
{antipsychotic,Anti-infection,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{66062,657213}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 14  2  0
M  END
> <name>
CCI_2022

> <id>
32148

> <plate>
HYCPK24637

> <well>
E10

> <supplier_cmpd_name>
Pindolol

> <ctcr_id>
672

> <supplier_cmpd_id>
HY-B0982

> <smiles>
CC(C)NCC(O)COc1cccc2[nH]ccc12

> <pd_targets>
{HTR2A,ADRB1,HTR1A,LMNA,CHRM1,CYP3A4,HTR1B,HTR1D,HTR1F,NFKB1,ALOX15,GLA,NFO,TP53,HTR2C,HTR2B,NS1,ADRB2,ADRB3,TSHR,CYP2D6,CYP1A2,THRB,BLM,KMT2A,MEN1,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,Hydro
lase,"Nuclear receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 1","Nuclear hormone r
eceptor subfamily 1","Monoamine receptor","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group A","Se
rotonin receptor","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group A member 2","Epigenetic r
egulator",Reader,Bromodomain}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","Nuclear hormone receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)
","CYP3 family",Lipoxygenases,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle",Metabolism,"Immune System","Metabolism of proteins","Signaling by GPCR","Infectious disease",Mitotic,"Metabolism of lipids","Cytokine Signaling in Immune sy
stem","Cell Cycle Checkpoints","Biological oxidations","Post-translational protein modification","GPCR ligand binding","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Signaling by Interleukins","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds",SUMOylation,"Class A/1 (Rhodopsin-like receptors)","Leishmani
a parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Glycosphingolipid metabolism","
p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Amine ligand-binding receptors","Anti-inflammatory response favour
ing Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response",Xenobiotics,"SUMOylation
 of intracellular receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of ma
resin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","CYP2E1 reactions","Aromatic amines can be N-hydroxylated
 or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynapt
ic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{pindolol,13523-86-9,13523869,Visken,Prinodolol,Betapindol,Carvisken,Durapindol,Pinbetol,Calvisken,Decreten,Pectobloc,Pynastin,"Blocklin L",LB-46,LB46,Pindololum,Glauco-visken,Glaucovisken,"Blockin L"
,"LB 46",Blocklin-L,BlocklinL,4-(2-Hydroxy-3-isopropylaminopropoxy)-indole,4(2Hydroxy3isopropylaminopropoxy)indole,1-(1H,1(1H,T0735,SAM002264631,1500488,Prestw-90,Pindolol,CPD000059120,PINDOLOL}

> <pdid>
PD001798

> <targets>
{5-HT Receptor,Adrenergic Receptor}

> <classes>
{antihypertensive,antiarrhythmic,antiglaucoma agent,antianginal,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{4828}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    8.9970   -4.5059    0.0000 Cl  0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8982   -0.7550    0.0000 C   0  0
    5.1971   -1.5054    0.0000 C   0  0
    6.4964   -0.7559    0.0000 C   0  0
    6.4970    0.7441    0.0000 C   0  0
    5.1982    1.4946    0.0000 C   0  0
    3.8989    0.7451    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
32149

> <plate>
HYCPK24640

> <well>
J20

> <supplier_cmpd_name>
Fendiline (hydrochloride)

> <ctcr_id>
11306

> <supplier_cmpd_id>
HY-B0984

> <smiles>
Cl.CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1

> <pd_targets>
{CALM,LUXR,GPR55,FFP,ALDH1A1,NPSR1,RORC,ALOX12,KMT2A,MEN1,AMPC,ALOX15,HTT,CYP3A4,HTR2B,CASR,CACNA1C,CYP2C19,LMNA,CYP2D6,CYP1A2}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Membrane receptor",Enzyme,"Epigenetic regulator","Ion channel","Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Nuclear receptor",Reade
r,Hydrolase,"Cytochrome P450","Family C G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Nuclear hormone receptor s
ubfamily 1",Bromodomain,"Cytochrome P450 family 3","Ion receptor (family C GPCR)","Voltage-gated calcium channel","Lipid-like ligand receptor (family A GPCR)","Short peptide receptor (family A GPCR)",
"Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine receptor","Calcium sensing receptor","Lysophosphatidylinositol receptor","Neuropeptide receptor","Nuclear hormone 
receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Serotonin receptor","Other nuclear protein","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 2C","Cytochrome 
P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels","Orphan and other 7TM receptors","Neuro
peptide S receptor","1F. Retinoic acid-related orphans",Lipoxygenases,"CYP3 family","5-Hydroxytryptamine receptors","Calcium-sensing receptor","Voltage-gated calcium channels","Class A Orphans","CYP2 
family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Developmental Biology","Signaling by GPCR","Biological oxidations","Infectious disease","RNA Polymerase II Transcription","
Metabolism of lipids","Nervous system development","GPCR downstream signalling","Phase I - Functionalization of compounds","Leishmania infection","Generic Transcription Pathway","Biosynthesis of speci
alized proresolving mediators (SPMs)","GPCR ligand binding","Axon guidance","G alpha (i) signalling events","Ethanol oxidation","Leishmania parasite growth and survival","Transcriptional regulation by
 RUNX3","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Anti
-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of MECP2 expression and activity","Biosyn
thesis of maresins","Amine ligand-binding receptors","NCAM1 interactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-de
rived protectins and resolvins","Biosynthesis of maresin-like SPMs","Serotonin receptors","Cell Cycle",Mitotic,"M Phase","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase"
,Xenobiotics,"Mitotic Anaphase","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformatio
n"}

> <broad_targets>
{HTR2B}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Fendiline hydrochloride",13636-18-5,13636185,"Fendiline HCl","Fendiline (hydrochloride)","3,3-diphenyl-N-(1-phenylethyl)propan-1-amine hydrochloride","3,3diphenylN(1phenylethyl)propan1amine hydrochl
oride",MLS000069570,NCGC00094891-01,NCGC0009489101,SMR000058827,DSSTox_CID_25860,DSSToxCID25860,DSSTox-CID-25860,"DSSTox CID 25860",DSSTox_RID_81180,DSSToxRID81180,DSSTox-RID-81180,"DSSTox RID 81180",
DSSTox_GSID,DSSToxGSID,DSSTox-GSID,"DSSTox GSID",T0327}

> <pdid>
PD009076

> <targets>
{Calcium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5702162}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    5.0987    2.2533    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 15 17  2  0
 17  3  1  0
M  END
> <name>
CCI_2022

> <id>
32150

> <plate>
HYCPK24635

> <well>
H12

> <supplier_cmpd_name>
Phenazopyridine (hydrochloride)

> <ctcr_id>
15996

> <supplier_cmpd_id>
HY-B0985

> <smiles>
Cl.Nc1ccc(\N=N\c2ccccc2)c(N)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0985,"Phenazopyridine (hydrochloride)","Phenazopyridine (hydrochloride)"}

> <pdid>
PD009491

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
32151

> <plate>
HYCPK24645

> <well>
I3

> <supplier_cmpd_name>
Hexylresorcinol

> <ctcr_id>
3480

> <supplier_cmpd_id>
HY-B0986

> <smiles>
CCCCCCc1ccc(O)cc1O

> <pd_targets>
{ALOX5,TSHR,TP53,CYP3A4,MAPT,PPO2,RORC,ALOX15,LEF,FTL,TYR,HTT,AMPC,TOP1,TGM2,PPO1,TYRP1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor",Protease,H
ydrolase,Isomerase,Aminoacyltransferase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Metallo protease","Protein-glutamine glutamyl-transferase"
,"Glycohormone receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F memb
er 3","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","1.-.-.- Oxidoreductases","DNA topoisomerases","2.3.2.- Aminoacyltransferases",Lipo
xygenases,"Glycoprotein hormone receptors","CYP3 family","1F. Retinoic acid-related orphans","2.3.2.13 Transglutaminases"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport","Metabolism of proteins","Metabolism of lipids","Infectious disease","Cell Cycle Check
points","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Membrane Trafficking","Metabolism of amino acids and derivatives","Post-translational protein modification","Biosynth
esis of specialized proresolving mediators (SPMs)","Leishmania infection","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway
","Uptake and actions of bacterial toxins","trans-Golgi Network Vesicle Budding","Melanin biosynthesis",SUMOylation,"Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","p53-De
pendent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxi
ns","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishman
ia parasite infection","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP
2 expression and activity","SUMOylation of DNA replication proteins","Biosynthesis of DPAn-3-derived 13-series resolvins","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p5
3","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TYR}

> <broad_moa>
{"tyrosinase inhibitor"}

> <synonyms>
{hexylresorcinol,4-Hexylresorcinol,4Hexylresorcinol,136-77-6,136776,"4-hexylbenzene-1,3-diol","4hexylbenzene1,3diol","4-Hexyl-1,3-benzenediol","4Hexyl1,3benzenediol",4-n-Hexylresorcinol,4nHexylresorci
nol,Antascarin,Ascaricid,Ascarinol,Oxana,p-Hexylresorcinol,pHexylresorcinol,Adrover,Caprokol,Hidesol,Crystoids,"1,3-Benzenediol, 4-hexyl-","1,3Benzenediol, 4hexyl",Prenso,T0314,1500330,Hexylresorcinol
,HEXYLRESORCINOL}

> <pdid>
PD002309

> <targets>
{Apoptosis,Bacterial,Glucosidase,Parasite}

> <classes>
{topical antiseptic,anthelmintic,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3610}

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  1  0            999 V2000
   23.0262  -11.7218    0.0000 C   0  0
   22.1420  -10.5101    0.0000 C   0  0
   20.6496  -10.6691    0.0000 C   0  0
   19.7650   -9.4568    0.0000 C   0  0
   18.2726   -9.6158    0.0000 C   0  0
   17.3879   -8.4035    0.0000 C   0  0
   15.8955   -8.5625    0.0000 C   0  0
   15.0108   -7.3501    0.0000 C   0  0
   13.5185   -7.5092    0.0000 C   0  0
   12.6338   -6.2968    0.0000 C   0  0
   11.1414   -6.4558    0.0000 C   0  0
   10.2567   -5.2435    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    7.8797   -4.1902    0.0000 C   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 O   0  0
    4.0102   -3.2959    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0  2  0  0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 22  1  0
 27 28  1  0
 26 29  1  0
M  END
> <name>
CCI_2022

> <id>
32152

> <plate>
HYCPK24643

> <well>
O8

> <supplier_cmpd_name>
Ascorbyl palmitate

> <ctcr_id>
7392

> <supplier_cmpd_id>
HY-B0987

> <smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(=C1O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ASCORBYL 6PALMITAT","ASCORBYL PALMITATE",137-66-6,137666,"L-Ascorbyl 6-palmitate","LAscorbyl 6palmitate","6-O-Palmitoyl-L-ascorbic acid","6OPalmitoylLascorbic acid","L-Ascorbyl palmitate","LAscorbyl
 palmitate","Ascorbic palmitate","L-Ascorbic acid, 6-hexadecanoate","LAscorbic acid, 6hexadecanoate","L-Ascorbic acid 6-palmitate","LAscorbic acid 6palmitate",UNII-QN83US2B0N,UNIIQN83US2B0N,"Ascorbyl 
monopalm",S2532}

> <pdid>
PD000305

> <targets>
{Others,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{54680660}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    3.3303   -4.5744    0.0000 Cl  0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 N   0  0
   -2.9046   -2.9463    0.0000 C   0  0
   -3.6237   -4.2627    0.0000 C   0  0
   -2.8432   -5.5436    0.0000 N   0  0
   -1.3436   -5.5082    0.0000 C   0  0
   -0.6245   -4.1918    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 21  1  0
 21  5  1  0
 21 22  2  0
 22  2  1  0
M  END
> <name>
CCI_2022

> <id>
32153

> <plate>
HYCPK24635

> <well>
L16

> <supplier_cmpd_name>
Amoxapine

> <ctcr_id>
251

> <supplier_cmpd_id>
HY-B0991

> <smiles>
Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1

> <pd_targets>
{HTR6,HTR2A,SMN1,TSHR,HIF1A,ALDH1A1,ADRA1A,HTR2C,SLC6A2,SLC6A4,HTR7,DRD2,DRD3,SULT1A1,DRD4,NFO,THPO,CYP3A4,ADRA1B,HRH4,THRB,NPSR1,CYP1A2,SLC6A3,CHRM1,CYP2D6,KDM4E,TDP1,LMNA,KMT2A,MEN1,TP53,PMP22,NFKB1
,FTL,ADRA1D,ADRA2C,HRH1,CHRM2,MTOR,CHRM4,HTR2B,ADRA2B,ADRA2A,CHRM5,HTR1A,CHRM3,DRD1,DRD5,GABRA1,HTR3A,HTR1B,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GAB
RP,GABRQ}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Transcription factor",Enzyme,Transporter,"Unclassified protein","Other nuclear protein","Other cytosolic protein","Ion channel","Family A G protein-coupled
 receptor",Reader,Oxidoreductase,"Electrochemical transporter",Transferase,Hydrolase,"Cytochrome P450","Nuclear receptor",Eraser,Kinase,"Ligand-gated ion channel","Small molecule receptor (family A GP
CR)","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450
 family 1","Cytochrome P450 family 2","Lysine demethylase",Bromodomain,"Protein Kinase","GABA-A receptor","5HT3 receptor","Monoamine receptor","Tudor domain","Glycohormone receptor","SLC06 neurotransm
itter transporter family","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Cytochrome P450 family 2D","J
umonji domain-containing","Atypical protein kinase group","Serotonin receptor","Adrenergic receptor","Dopamine receptor","Cytochrome P450 3A4","Histamine receptor","Nuclear hormone receptor subfamily 
1 group A member 2","Neuropeptide receptor","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Ion channels","G protein-coupled receptors","SLC superfamily of solute carriers","Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (
EC 2.7.x.x)","Ligand-gated ion channels","5-Hydroxytryptamine receptors","Glycoprotein hormone receptors",Adrenoceptors,"SLC6 neurotransmitter transporter family","Dopamine receptors","CYP3 family","H
istamine receptors","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP1 family","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylas
es",Atypical,"GABA<sub>A</sub> receptors","5-HT<sub>3</sub> receptors","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Metabolism of RNA","Cellular responses to external stimuli",Metabolism,"Neuronal System",Hemostasis,"Metabolism of proteins","DNA Repair","Cell Cycle","Developmental Bi
ology","Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Infectious disease","Signaling by GPCR","Metabolism of non-coding RNA","Cellular responses to stress","Biological
 oxidations","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Metabolism of lipids","Post-translational protein modi
fication","DNA Double-Strand Break Repair",Mitotic,"Cell Cycle Checkpoints","Nervous system development","Cytokine Signaling in Immune system","Membrane Trafficking","RNA Polymerase II Transcription",
"Leishmania infection","GPCR ligand binding","snRNP Assembly","Cellular response to hypoxia","Phase I - Functionalization of compounds","SLC transporter disorders","Neurotransmitter clearance","Phase 
II - Conjugation of compounds","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Nonhomologous End-Joining (NHEJ)","M Phase","G1/S DNA Da
mage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Neurotransmitter r
eceptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alph
a","Ethanol oxidation","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Cytosolic sulfonation of small molecules","Biosynthesis of DHA-derived SPMs
","SUMO E3 ligases SUMOylate target proteins","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Mitotic Metaphase and Anaphase","p53-Dep
endent G1/S DNA damage checkpoint","Interleukin-1 family signaling","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by TP53","GABA receptor activation","Anti-inflammatory response fa
vouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of maresins","SUMOylation of intracellular receptors",Xenobiotics,"Mitotic Anaphase","p53-Dependent G1 DNA Damage 
Response","Interleukin-1 signaling","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors",Adrenoceptors,"Dopamine receptors","Biosynthesis of ma
resin-like SPMs","Histamine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","St
abilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin 
ligase COP1","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,
GABRQ,HRH1,HRH4,HTR1A,HTR1B,HTR2A,HTR2B,HTR2C,HTR3A,HTR6,HTR7,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"norepinephrine reputake inhibitor"}

> <synonyms>
{amoxapine,14028-44-5,14028445,Asendin,Demolox,Moxadil,Amoxan,Desmethylloxapin,Amoxapina,Amoxapinum,Amoxepine,"Dibenz(b,f)(1,4)oxazepine, 2-chloro-11-(1-piperazinyl)-","Dibenz(b,f)(1,4)oxazepine, 2chl
oro11(1piperazinyl)","2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine","2Chloro11(1piperazinyl)dibenz(b,f)(1,4)oxazepine","CL 67772",CL-67772,CL67772,8-chloro-6-,8chloro6,T1568,SAM002564189,23001
61,Prestw-102,Amoxapine,CPD000058416,AMOXAPINE}

> <pdid>
PD000076

> <targets>
{Others}

> <classes>
{antidepressant,inhibits norepinephrine uptake,Others}

> <pubchem_cids>
{2170}

$$$$
CCI_2022
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992   -0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  3  0
M  END
> <name>
CCI_2022

> <id>
32154

> <plate>
HYCPK24636

> <well>
J19

> <supplier_cmpd_name>
Cyanoacetohydrazide

> <ctcr_id>
11047

> <supplier_cmpd_id>
HY-B0994

> <smiles>
NNC(=O)CC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Cyanoacetohydrazide,2Cyanoacetohydrazide,Cyanoacetohydrazide,Cyacetacide,140-87-4,140874,"Cyanoacetic acid hydrazide",Cyanoacethydrazide,Cyacetacid,Cyacetazid,Cyacetazide,Mackreazid,Neohydrazid,Arm
azal,Cianazil,Cyanazide,Cyanizide,Cyazide,Dictycide,Dictyzide,Hi,T0704}

> <pdid>
PD001299

> <targets>
{GSK-3,Bacterial}

> <classes>
{PI3K/Akt/mTOR signaling,Stem Cells,Anti-infection}

> <pubchem_cids>
{8820}

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6039    2.9994    0.0000 C   0  0
   -3.9032    3.7490    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9111    8.2477    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5800    0.0304    0.0000 C   0  0
   -1.2638   -2.2496    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24  9  1  0
M  END
> <name>
CCI_2022

> <id>
32155

> <plate>
HYCPK24636

> <well>
J21

> <supplier_cmpd_name>
Hexetidine

> <ctcr_id>
5519

> <supplier_cmpd_id>
HY-B0996

> <smiles>
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{RESTW55,hexetidine,141-94-6,141946,Oraldene,Hexoral,Glypesin,Sterisil,Hextril,Elsix,"Collu hextril",Sterilate,Triocil,Triscol,"Duranil Aerosol",Hexetidinum,Steri/Sol,"5-Amino-1,3-bis(2-ethylhexyl)hex
ahydro-5-methylpyrimidine","5Amino1,3bis(2ethylhexyl)hexahydro5methylpyrimidine",NSC-17764,NSC17764,1,3-bis(2-ethylhexyl)-,3bis(2ethylhexyl),T0328,1500633,Prestw-551,Hexetidine,HEXETIDINE}

> <pdid>
PD001709

> <targets>
{Bacterial,Fungal}

> <classes>
{antifungal,Anti-infection}

> <pubchem_cids>
{3607}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    7.1053    4.1554    0.0000 C   0  0
    7.7034    2.7798    0.0000 C   0  0
    6.8176    1.5814    0.0000 C   0  0  1  0  0  0
    5.5330    0.9519    0.0000 C   0  0
    5.3289   -0.3406    0.0000 N   0  0
    6.2796   -1.6862    0.0000 C   0  0
    7.6017   -1.1221    0.0000 C   0  0
    6.5829    0.1283    0.0000 C   0  0
    4.7721   -0.1182    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 13  1  0
 24 17  1  0
M  END
> <name>
CCI_2022

> <id>
32156

> <plate>
HYCPK24634

> <well>
N11

> <supplier_cmpd_name>
Hydroquinidine

> <ctcr_id>
903

> <supplier_cmpd_id>
HY-B0997

> <smiles>
CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34

> <pd_targets>
{CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{antiarrhythmic}

> <synonyms>
{hydroquinidine,Dihydroquinidine,CHEBI:5792,1435-55-8,1435558,"Hydroquinidine (DCF)",Spectrum_000063,Spectrum000063,Spectrum-000063,"Spectrum 000063",Spectrum2_001339,Spectrum2001339,Spectrum2-001339,
"Spectrum2 001339",Spectrum3_000277,Spectrum3000277,Spectrum3-000277,"Spectrum3 000277",Spectrum4_000801,Spectrum4000801,Spectrum4-000801,"Spectrum4 000801",Spectrum5_001439,Spectrum5001439,Spectrum5-
001439,"Spectrum5 001439",BSPBio_001754,BSPBio001754,BSPBio-001754,"BSPBio 001754",KBioGR_001281,KBioGR001281,KBioGR-001281,"KBioGR 001281",KBioSS_000463,KBioSS000463,KBioSS-000463,"KBioSS 000463",Div
K1c_000424,DivK1c000424,DivK1c-000424,"DivK1c 000424",SPECTRUM1500657,SPBio_00,SPBio00,SPBio-00,"SPBio 00",T1334,1500657,Hydroquinidine,HYDROQUINIDINE}

> <pdid>
PD001652

> <targets>
{Others}

> <classes>
{antimalarial,antiarrhythmic,Others}

> <pubchem_cids>
{442912}

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 Se  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
CCI_2022

> <id>
32157

> <plate>
HYCPK24645

> <well>
L4

> <supplier_cmpd_name>
L-SelenoMethionine

> <ctcr_id>
16209

> <supplier_cmpd_id>
HY-B1000A

> <smiles>
C[Se]CC[C@H](N)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1000A,L-SelenoMethionine,L-SelenoMethionine}

> <pdid>
PD000174

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 11  1  0
M  END
> <name>
CCI_2022

> <id>
32158

> <plate>
HYCPK24645

> <well>
O13

> <supplier_cmpd_name>
Oxolinic acid

> <ctcr_id>
6279

> <supplier_cmpd_id>
HY-B1002

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12

> <pd_targets>
{APEX1,HSD17B10,TDP1,HPGD,ALDH1A1,IMPA1,CHRM1,CYP1A2,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450",Eraser,"Small molecule receptor (family A GPCR)","Cytochrome P450 fa
mily 1","Lysine demethylase","Monoamine receptor","Cytochrome P450 family 1A","Jumonji domain-containing","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Inositol phosphate turnover","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Prostaglandin synthases","Inositol monophosphatase
","Acetylcholine receptors (muscarinic)","CYP1 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction","Base Excision Repair","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Metabolism of lipids","Biological oxidations","Inosi
tol phosphate metabolism","Signaling by GPCR","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Phase I - Functionalization of compounds","Synthesis of IP2",IP,"and Ins in the cytosol","GPCR ligand binding","Resolution of AP sites via the multiple-nucleotide patch replacemen
t pathway","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","PCNA-Dependent Long Patch Base Excision Repair"
,"Biosynthesis of D-series resolvins","Amine ligand-binding receptors",Xenobiotics,"Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW19,"oxolinic acid",14698-29-4,14698294,Nidantin,Dioxacin,Emyrenil,Prodoxal,Prodoxol,Utibid,Gramurin,Oksaren,Oxolinic,Ossian,Uroxol,"Acide oxolinique",Uritrate,Urotrate,Oxoboi,Pietil,Starner,Ulti
bid,"Acido oxolinico",Uro-alvar,Uroalvar,"Acidum oxolinicum",5-Ethyl-8,5Ethyl8,T1233,1502030,Prestw-193,"Oxolinic acid","OXOLINIC ACID"}

> <pdid>
PD002639

> <targets>
{Antibiotic,Bacterial,DNA/RNA Synthesis}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{4628}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
M  END
> <name>
CCI_2022

> <id>
32159

> <plate>
HYCPK24636

> <well>
L13

> <supplier_cmpd_name>
8-Hydroxyquinoline

> <ctcr_id>
1344

> <supplier_cmpd_id>
HY-B1005

> <smiles>
Oc1cccc2cccnc12

> <pd_targets>
{HSP90AA1,METAP2,RORC,ALD,BOTA,METAP1,COMT,LEF,LSS,TSHR,FFP,LMNA,ALOX12,ALDH1A1,KDM4E}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator",Protease,"Nuclear receptor",Transferase,Isomerase,"Family A G protein-couple
d receptor",Oxidoreductase,Eraser,"Metallo protease","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Lysine demethylase","Metallo protease MG clan","Nuclear hormone receptor
 subfamily 1 group F","Metallo protease MAE clan","Glycohormone receptor","Jumonji domain-containing","Metallo protease M24A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Metallo
 protease M27 family","Metallo protease M34 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Heat shock proteins","Peptidases and proteinases","Nuclear hormone receptors","Catecholamine turnover","Lanosterol biosynthesis pathway","G protein-coupled 
receptors","Eicosanoid turnover","Chromatin modifying enzymes","MG: Metallo (M) Peptidases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors",Lipoxygenases,"1.14.11.- Histone demeth
ylases","M24: Methionyl aminopeptidase"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Disease,"Neuronal System",Metabolism,Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Infectious disease","Transmiss
ion across Chemical Synapses","Metabolism of lipids","Biological oxidations","Mitotic G2-G2/M phases","GPCR downstream signalling","Generic Transcription Pathway","Uptake and actions of bacterial toxi
ns","Neurotransmitter clearance","Metabolism of steroids","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","G2/M 
Transition","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Neurotoxicity of clostridium toxins","Dopamine clearance from the synaptic cleft","Uptake and function of anthrax tox
ins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Centro
some maturation","Visual phototransduction","RUNX3 Regulates Immune Response and Cell Migration","Toxicity of botulinum toxin type A (botA)","Enzymatic degradation of dopamine by COMT","Activation of 
gene expression by SREBF (SREBP)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Loss of proteins required for interphase microt
ubule organization from the centrosome","The phototransduction cascade","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived mar
esins","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototransduction cascade","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{METAP2}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{8-HYDROXYQUINOLINE,8HYDROXYQUINOLINE,quinolin-8-ol,quinolin8ol,8-quinolinol,8quinolinol,148-24-3,148243,Oxyquinoline,Oxine,Quinophenol,Oxychinolin,8-Quinol,8Quinol,8-Oxyquinoline,8Oxyquinoline,Phenop
yridine,8-Hydroxychinolin,8Hydroxychinolin,Bioquin,Oxybenzopyridine,Hydroxybenzopyridine,Oxin,1-Azanaphthalene-8-ol,1Azanaphthalene8ol,Tumex,8-Chinoli,8Chinoli,T0404,NSC285166,"NSC 285166",Hydroxyquin
oline}

> <pdid>
PD011920

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{1923}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    7.7794  -12.0187    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5873   -7.5027    0.0000 C   0  0
    1.2847   -8.2482    0.0000 C   0  0
   -0.0120   -7.4940    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
M  END
> <name>
CCI_2022

> <id>
32160

> <plate>
HYCPK24634

> <well>
N13

> <supplier_cmpd_name>
Butacaine

> <ctcr_id>
663

> <supplier_cmpd_id>
HY-B1007

> <smiles>
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1

> <pd_targets>
{AMPC,CYP2D6,GAA,SCN1A,SCN2A,SCN3A,LMNA,CYP1A2,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Other nuclear protein",Hydrolase,"Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 1","Cytochrome P
450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","3.2.1.- Glycosidases","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Biological oxidations","Diseases of metabolism",Mitotic,"Metabolism of lipids","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","M Pha
se","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived
 SPMs",Xenobiotics,"Glycogen storage disease type II (GAA)","Mitotic Anaphase","Biosynthesis of maresins","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{butacaine,149-16-6,149166,Butyn,"1-Propanol, 3-(dibutylamino)-, 4-aminobenzoate (ester)","1Propanol, 3(dibutylamino), 4aminobenzoate (ester)",p-Aminobenzoyldibutylaminopropanol,pAminobenzoyldibutylam
inopropanol,C18H30N2O2,UNII-Z84S23CGJJ,UNIIZ84S23CGJJ,"3-Dibutylaminopropyl p-aminobenzoate","3Dibutylaminopropyl paminobenzoate",Butelline,"Butacaine sulphate","3-(Dibutylamino)-1-propanol p-","3(Dib
utylamino)1propanol p",1503914,Prestw-831,BUTACAINE,Butacaine}

> <pdid>
PD013211

> <targets>
{Others}

> <classes>
{anesthetic (local),Others}

> <pubchem_cids>
{2480}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5997    1.5004    0.0000 C   0  0
    2.5988    0.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -0.7500   -5.2205    0.0000 C   0  0
   -1.5000   -6.5178    0.0000 C   0  0
   -0.7500   -7.8169    0.0000 C   0  0
    0.7500   -7.8169    0.0000 C   0  0
    1.5000   -6.5178    0.0000 C   0  0
    0.7500   -5.2205    0.0000 C   0  0
    1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    3.8784   -2.2184    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.0700   -4.4032    0.0000 C   0  0
    2.0503   -5.5033    0.0000 O   0  0
    4.5333   -4.7369    0.0000 O   0  0
    4.9766   -6.1699    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 10  2  0
 19 18  1  1
 19  3  1  0
 19  7  1  0
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22  3  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
32161

> <plate>
HYCPK24640

> <well>
I9

> <supplier_cmpd_name>
Vincamine

> <ctcr_id>
2834

> <supplier_cmpd_id>
HY-B1021

> <smiles>
CC[C@@]12CCCN3CCc4c5ccccc5n(c4[C@H]13)[C@](O)(C2)C(=O)OC

> <pd_targets>
{CHRM3,CHRM1,CHRM2,CHRM4,KDM4E,MAPT,KMT2A,MEN1,ALD,CASP6,L3MBTL1,GAA}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Other cytosolic protein",Enzyme,"Family A G protein-coupled receptor",Eraser,Reader,Protease,Hydrolase,"Small molecule receptor (family A GPCR)","Lysine de
methylase",Bromodomain,"Cysteine protease","Methyl-lysine/arginine binding protein","Monoamine receptor","Jumonji domain-containing","Cysteine protease CD clan","MBT domain","Acetylcholine receptor","
Cysteine protease C14 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Peptidases and proteinases","3.2.1.- Glycosidases","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylase
s","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Gene expression (Transcription)",Disease,"Signaling by GPCR","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of metabolism
","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Class A/1 (Rhodopsin-like receptors)","
Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Glycogen storage diseases","Amine ligand-binding receptors","Post NMDA receptor activation events","TP53 Reg
ulates Transcription of Cell Death Genes","Regulation of TP53 Activity","Glycogen storage disease type II (GAA)","Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","TP53 Re
gulates Transcription of Caspase Activators and Caspases","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{RESTW27,vincamine,1617-90-9,1617909,Devincan,Pervincamine,Minorine,Vincamidol,Novicet,Angiopac,Equipur,Monorin,(+)-Vincamine,(+)Vincamine,"Methyl vincaminate",Arteriovinca,Anasclerol,Vincasaunier,Dec
incan,Devinkan,Tripervan,Vincadar,Vincafolina,Vincamin,Vincapront,Vincimax,T1286,Prestw-271,Vincamine}

> <pdid>
PD001657

> <targets>
{GPR40}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{15376}

$$$$
CCI_2022
  SciTegic11012413012D

 16 13  0  0  0  0            999 V2000
   16.6999    0.3750    0.0000 Na  0  3
   14.1999    0.3750    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 S   0  0
   10.3999   -1.5000    0.0000 O   0  5
   11.6992    0.7496    0.0000 O   0  0
   11.6988   -0.7502    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
M  CHG  4   1   1   2   1   3  -1  14  -1
M  END
> <name>
CCI_2022

> <id>
32162

> <plate>
HYCPK24634

> <well>
N15

> <supplier_cmpd_name>
Dimesna

> <ctcr_id>
2480

> <supplier_cmpd_id>
HY-B1022

> <smiles>
[Na+].[Na+].[O-][S](=O)(=O)CCSSCC[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mesna disulfide",HY-B1022,HYB1022,CS-4538,CS4538,NCGC00346482-01,NCGC0034648201,Dimesna,16208-51-8,16208518,"Sodium 2,2'-disulfanediyldiethanesulfonate","Sodium 2,2'disulfanediyldiethanesulfonate",T
avocept,Dimesna-d8,Dimesnad8,"Ethanesulfonic acid, 2,2'-dithiobis-, disodium salt","Ethanesulfonic acid, 2,2'dithiobis, disodium salt",UNII-230R951Y4D,UNII230R951Y4D,BNP-7787,BNP7787,"Disodium 2","2'-
dithio-bis-ethane su","2'dithiobisethane su",T1672,S1201}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46931005,65625}

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
32163

> <plate>
HYCPK24634

> <well>
N17

> <supplier_cmpd_name>
DL-Panthenol

> <ctcr_id>
15988

> <supplier_cmpd_id>
HY-B1024

> <smiles>
CC(C)(CO)C(O)C(=O)NCCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DL-Pantothenol,"DL-Pantothenyl alcohol",HY-B1024,DL-Panthenol,DL-Panthenol}

> <pdid>
PD000345

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   15.5999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 N   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
32164

> <plate>
HYCPK24643

> <well>
N10

> <supplier_cmpd_name>
Adelmidrol

> <ctcr_id>
12095

> <supplier_cmpd_id>
HY-B1026

> <smiles>
C(CCCC(=O)NCCO)CCCC(=O)NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{Adelmidrol,1675-66-7,1675667,AdelMitrol,"N,N'-bis(2-hydroxyethyl)nonanediamide","N,N'bis(2hydroxyethyl)nonanediamide",UNII-1BUC3685QU,UNII1BUC3685QU,1BUC3685QU,"Adelmidrol (INN)","Nonanediamide, N,N'
-bis(2-hydroxyethyl)-","Nonanediamide, N,N'bis(2hydroxyethyl)",SCHEMBL636771,CHEMBL2105967,DTXSID10168302,BCP24910,EX-A1239,EXA1239,HY-B1026,HYB1026,NSC27132,ZINC,T3954}

> <pdid>
PD002517

> <targets>
{COX,NF-¦ÊB,PPAR,NF-ºB}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation,NF-¦ÊB,NF-ºB}

> <pubchem_cids>
{176874}

$$$$
CCI_2022
  SciTegic11012413012D

 36 35  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 S   0  0
   16.8999    0.7500    0.0000 S   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 N   0  0
   27.2998    0.7500    0.0000 C   0  0
   27.2998    2.2500    0.0000 O   0  0
   28.5998    0.0000    0.0000 C   0  0
   28.5998   -1.5000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 C   0  0
   31.1987    1.5002    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4990    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
M  END
> <name>
CCI_2022

> <id>
32165

> <plate>
HYCPK24633

> <well>
E22

> <supplier_cmpd_name>
Pantethine

> <ctcr_id>
247

> <supplier_cmpd_id>
HY-B1028

> <smiles>
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"coenzyme A precursor"}

> <synonyms>
{138148-35-3,138148353,"D-Pantethine;LBF disulfide","DPantethine;LBF disulfide","Pantosin (TN)","Bis(N-pantothenylamidoethyl) disulfide","Bis(Npantothenylamidoethyl) disulfide",SR-05000002047,SR050000
02047,NCGC00181028-01,NCGC0018102801,"D-pantethine anhydrous","Dpantethine anhydrous","Pantethine (JP17)",ACMC-20mx7k,ACMC20mx7k,"D-Pantethine hydrate syrup","DPantethine hydrate syrup",DSSTox_CID_268
15,DSSToxCID26815,DSSTox-CID-26815,"DSSTox CID 26815",DSSTox_RID_8,DSSToxRID8,DSSTox-RID-8,"DSSTox RID 8",T0978,1505920,D-Pantethine,PANTETHINE}

> <pdid>
PD000265

> <targets>
{Endogenous Metabolite}

> <classes>
{antilipemic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4677}

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    6.6076   -3.0213    0.0000 O   0  0
    7.3163   -5.0884    0.0000 C   0  0
    8.3343   -6.1901    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  3
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 22 24  1  0
 24 25  3  0
M  END
> <name>
CCI_2022

> <id>
32166

> <plate>
HYCPK24634

> <well>
N19

> <supplier_cmpd_name>
Danazol

> <ctcr_id>
2784

> <supplier_cmpd_id>
HY-B1029

> <smiles>
CC12Cc3cnoc3C=C1CCC4C2CCC5(C)C4CCC5(O)C#C

> <pd_targets>
{PGR,AR,CYP2C8,CYP2J2,ABCB11,CYP2D6,SHBG,CYP2C9,ADRA2A,OPRM1,SLC6A4,ADORA3,ADRA2C,OPRK1,ADRA2B,DRD3,SLC6A3,NR3C1,HTR2A,SLC6A2,ESR1,ADRB3,CHRM3,TACR2,GNRHR,GNRHR2,CCL2,LMNA,MAPT,BLM,NPSR1,GMNN,FTL,PMP2
2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Secreted protein","Membrane receptor","Other nuclear protein","Other cytosolic protein","Unclassified protein","Nuclear receptor","Cytochrome P450","Primary
 active transporter","Family A G protein-coupled receptor","Electrochemical transporter","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","ATP-binding cassette","Small molecule recept
or (family A GPCR)","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 2C","ABCB subfamily","Cytochrome P450
 family 2D","Monoamine receptor","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 g
roup A","Chemokine receptor","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P45
0 2C9","Adrenergic receptor","Opioid receptor","Adenosine receptor","Dopamine receptor","Nuclear hormone receptor subfamily 3 group C member 1","Serotonin receptor","Nuclear hormone receptor subfamily
 3 group A member 1","Acetylcholine receptor","Neurokinin receptor","GnRH receptor","CC chemokine receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","G protein-coupled receptors","SLC superfamily of solute carriers","Steroid horm
one receptors","CYP2 family: drug metabolising subset","ABCB subfamily",Adrenoceptors,"Opioid receptors","SLC6 neurotransmitter transporter family","Adenosine receptors","Dopamine receptors","5-Hydrox
ytryptamine receptors","Acetylcholine receptors (muscarinic)","Tachykinin receptors","Gonadotrophin-releasing hormone receptors","Neuropeptide S receptor","3C. 3-Ketosteroid receptors","Monoamine tran
sporter subfamily","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Neuronal System",Disease,"Metabolism of proteins","Cell Cycle","DNA Repair","Vesicle-mediated transport","Developmental Biology","R
NA Polymerase II Transcription","Biological oxidations","Metabolism of lipids","Signaling by GPCR","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Infectious disease
","Post-translational protein modification",Mitotic,"DNA Double-Strand Break Repair","Membrane Trafficking","Nervous system development","Generic Transcription Pathway","Phase I - Functionalization of
 compounds","Metabolism of steroids","GPCR ligand binding","GPCR downstream signalling","Neurotransmitter clearance","SLC transporter disorders","Leishmania infection",SUMOylation,"M Phase","Neurotran
smitter receptors and postsynaptic signal transmission","Homology Directed Repair","Mitotic G1 phase and G1/S transition","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of S
chwann cell myelination","Transcriptional regulation by RUNX2","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","G alpha (i) s
ignalling events","Serotonin clearance from the synaptic cleft","Transcriptional Regulation by MECP2","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","FOXO-mediated transcription","D
efective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and 
Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Golgi Associated Vesicle Biogenesis","
RUNX2 regulates bone development",Xenobiotics,"Fatty acids","Synthesis of bile acids and bile salts","Amine ligand-binding receptors","Opioid Signalling","Nucleotide-like (purinergic) receptors","MECP
2 regulates neuronal receptors and channels","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX1 regulates estrogen receptor mediated transcription","Anti-inflammat
ory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","SUMOylation of intracellular receptors","Hormone ligand-binding receptors","Mitotic Anaphase","Post NMDA recep
tor activation events","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","RUNX2 regulates osteoblast differentiation","CYP2E1 reactions","Synthesis of bile acids
 and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"G-protein activation","Adenosine P1 receptors","Dopamine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines pr
oduction","Muscarinic acetylcholine receptors","Tachykinin receptors bind tachykinins","Chemokine receptors bind chemokines","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs
","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AR,CCL2,ESR1,GNRHR,GNRHR2,PGR}

> <broad_moa>
{"estrogen receptor antagonist","progesterone receptor agonist"}

> <synonyms>
{MLS003115428,LSM-1379,LSM1379,Danovaol,Bonzol,"Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol, (17.alpha.)-","Pregna2,4dien20yno(2,3d)isoxazol17ol, (17.alpha.)","WIN 17757",NSC270916,"NSC 270916",NSC-27
0916,Oprea1_249465,Oprea1249465,Oprea1-249465,"Oprea1 249465",SCHEMBL5021653,CHEMBL4296981,CHEBI:91575,HMS3266J13,BBL009933,MFCD04108703,STK801350,Danazol}

> <pdid>
PD002395

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
{2949}

$$$$
CCI_2022
  SciTegic11012413012D

 69 77  0  0  1  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5826   -7.5048    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8810   -9.7579    0.0000 C   0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -12.0079    0.0000 O   0  0
    6.4791   -9.7579    0.0000 C   0  0  2  0  0  0
    7.7773  -10.5110    0.0000 O   0  0
    7.7751  -12.0118    0.0000 C   0  0  1  0  0  0
    9.0716  -12.7664    0.0000 C   0  0
    9.0664  -14.2663    0.0000 C   0  0  2  0  0  0
   10.3651  -15.0186    0.0000 O   0  0
   11.6664  -14.2708    0.0000 C   0  0
   11.6689  -12.7708    0.0000 C   0  0
   12.9644  -15.0226    0.0000 O   0  0
    7.7648  -15.0119    0.0000 C   0  0  2  0  0  0
    7.7627  -16.5127    0.0000 O   0  0
    9.0609  -17.2657    0.0000 C   0  0  2  0  0  0
   10.3600  -16.5158    0.0000 O   0  0
   11.6591  -17.2658    0.0000 C   0  0  2  0  0  0
   12.9573  -16.5127    0.0000 C   0  0
   12.9552  -15.0127    0.0000 O   0  0
   11.6591  -18.7658    0.0000 C   0  0  1  0  0  0
   12.9581  -19.5158    0.0000 O   0  0
   10.3600  -19.5158    0.0000 C   0  0  2  0  0  0
   10.3600  -21.0158    0.0000 O   0  0
    9.0610  -18.7658    0.0000 C   0  0  1  0  0  0
    7.7620  -19.5158    0.0000 O   0  0
    6.4683  -14.2574    0.0000 C   0  0  1  0  0  0
    5.1667  -15.0029    0.0000 C   0  0
    6.4735  -12.7574    0.0000 O   0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    7.7781   -7.5079    0.0000 C   0  0
    5.1800   -7.5079    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6111    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2559    7.2864    0.0000 C   0  0
   -6.9049    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2177    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  6
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 27 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 25  1  0
 34 35  1  1
 23 36  1  0
 36 37  1  1
 36 38  1  0
 38 16  1  0
 14 39  1  0
 39 40  1  6
 39 41  1  0
 41 10  1  0
  4 42  1  1
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  1
 49 50  1  0
 51 50  1  1
 51 52  1  0
 52 46  1  0
 52 53  1  6
 53 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  6
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 51  1  0
 61 56  1  0
 61 62  1  6
 58 63  1  6
 63 64  2  3
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 63  1  0
 48 69  1  0
 69 43  1  0
M  END
> <name>
CCI_2022

> <id>
32167

> <plate>
HYCPK24641

> <well>
B7

> <supplier_cmpd_name>
Lanatoside C

> <ctcr_id>
5486

> <supplier_cmpd_id>
HY-B1030

> <smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6C[C@@H](O)[C@
]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5

> <pd_targets>
{RORC,PAX8}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F me
mber 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"cardiac glycoside"}

> <synonyms>
{"lanatoside C",17575-22-3,17575223,"Lanatosid C",Isolanid,UNII-5RR3JFZ771,UNII5RR3JFZ771,Cedilanid,Ceglunate,Celadigal,Celanid,Cetosanol,Isolanide,Lanimerck,5RR3JFZ771,"Digilanide C",Lanocide-C,Lanoc
ideC,Desacetyllanatoside,MFCD00869432,Celanidum,"Lanatosidum C","Lanatosido C",T1670,Prestw-656,"Lanatoside C"}

> <pdid>
PD001449

> <targets>
{Autophagy,Enterovirus}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
{656630}

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.0092    6.0025    0.0000 O   0  0
    2.6078    5.9988    0.0000 O   0  0
    2.6109    7.4996    0.0000 C   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9170    9.7482    0.0000 C   0  0
    5.2186   10.4937    0.0000 C   0  0
    6.5150    9.7392    0.0000 C   0  0
    6.5098    8.2392    0.0000 C   0  0
    5.2082    7.4937    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.8481   -5.2205    0.0000 C   0  0
   -3.3481   -5.2205    0.0000 N   0  0
   -4.2033   -6.4528    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
 18 17  1  1
 18 19  1  0
 19  2  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 18  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
32168

> <plate>
HYCPK24640

> <well>
L6

> <supplier_cmpd_name>
Metergoline

> <ctcr_id>
5377

> <supplier_cmpd_id>
HY-B1033

> <smiles>
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45

> <pd_targets>
{RORC,CYP3A4,MAPT,KMT2A,MEN1,HTR1B,KDM4E,LMNA,HTR1D,HTR1E,HTR1F,HTR7,HTR6,PMP22,MAPK1,GNAI1,RGS12,THPO,HTR1A,HTR2A,HTR2B,HTR5A,ALD,ADRA1A,CHRM1,GAA,ADRA1B,HTR4,USP2,HTR2C,NFO,FFP,BLM,TP53,HTR5B,ALDH1A
1,GMNN,PYK,ADRA2C,SLC6A2,HRH2,ADRA1D,ADRA2A,DRD3,HRH1,SLC6A4,MTOR,ACHE,CYP2D6,SLC6A3,DRD2,TACR2,ADRA2B,SCN2A}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Membrane receptor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel","Nuclear receptor","Cytochr
ome P450",Reader,"Family A G protein-coupled receptor",Eraser,Kinase,Hydrolase,Protease,Transferase,Oxidoreductase,"Electrochemical transporter","Voltage-gated ion channel","Nuclear hormone receptor s
ubfamily 1","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (family A GPCR)","Lysine demethylase","Protein Kinase","Cysteine protease","SLC superfamily of solute carriers","Cytochrome 
P450 family 2","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine receptor","Jumonji domain-contain
ing","CMGC protein kinase group","Cysteine protease CA clan","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Cytochrome P450 family 2D","Short peptide receptor (family A G
PCR)","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Serotonin receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Acetylcholine receptor","Cysteine prot
ease C19 family","Histamine receptor","Dopamine receptor","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Neurokinin receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP sub
family"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","
Peptidases and proteinases","SLC superfamily of solute carriers","Acetylcholine turnover","Voltage-gated ion channels","1F. Retinoic acid-related orphans","CYP3 family","5-Hydroxytryptamine receptors"
,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CA: Cysteine (C) Peptidases","SLC6 neurotransmitter transporter 
family","Histamine receptors","Dopamine receptors",Atypical,"CYP2 family: drug metabolising subset","Tachykinin receptors","Voltage-gated sodium channels","Mitogen-activated protein kinases (MAP kinas
es)","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","Signal Transduction","Cell Cycle",Disease,"Developmental Biology","Immune System",Hemostasis,"DNA Repair","RNA Polymerase II Transcript
ion","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"Infectious disease","Nervous system development","Innate Immune System","Platelet activation","signalin
g and aggregation","Diseases of metabolism","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Biological oxidations","Disorders of transmembrane transporters","Generic Transcription Pathway",
"Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","M Phase","Leishmania infection","EGR2 and SOX10-med
iated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation)","Diseases of carbohydrate metabolism","Homology Directed Repair","G1/S DNA Damage Ch
eckpoints","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","SLC transporter disorders","Neurotransmitter clearance","Phospholipid metabolism","Axon guidance","Transcr
iptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishma
nia parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Glycogen storage diseases","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand An
nealing (SSA)","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","G1/S Transition","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Gl
ycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","L1CAM interactions","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of maresins","Post NMDA receptor activation events","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infec
tion","MyD88 cascade initiated on plasma membrane","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Resp
onse","Activation of the pre-replicative complex","Synthesis of PC",Xenobiotics,"Peptide ligand-binding receptors","Interaction between L1 and Ankyrins","Biosynthesis of maresin-like SPMs","Activation
 of AMPK downstream of NMDARs","Serotonin receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation",Adrenoceptors,"Muscarinic acet
ylcholine receptors","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Dopamine receptors","Histamine receptors","CYP2E1 reactions","
Tachykinin receptors bind tachykinins","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic phase of h
omologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW36,metergoline,Liserdol,Metergolin,17692-51-2,17692512,Metergolina,Metergolinum,C25H29N3O2,1-Methyl-N-carbobenzyloxydihydro-D-lysergamin,1MethylNcarbobenzyloxydihydroDlysergamin,"FI 6337",Mether
goline,MLS000069437,UNII-1501393LY5,UNII1501393LY5,1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline,1Methyl8betacarbobenzyloxyaminomethyl10alphaergoline,(+)-N-,(+)N,T4008,Prestw-364,Metergo
line}

> <pdid>
PD001999

> <targets>
{5-HT Receptor,Dopamine Receptor,Sodium Channel}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{28693}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
   12.9003   -1.1250    0.0000 Cl  0  5
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
   10.3966    0.0161    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  3
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 16  2  0
M  CHG  2   1  -1   6   1
M  END
> <name>
CCI_2022

> <id>
32169

> <plate>
HYCPK24634

> <well>
N21

> <supplier_cmpd_name>
Levobunolol (hydrochloride)

> <ctcr_id>
6118

> <supplier_cmpd_id>
HY-B1035

> <smiles>
[Cl-].CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW84,"levobunolol hydrochloride",Betagan,"Levobunolol (hydrochloride)",27912-14-7,27912147,"Levobunolol HCl","(-) -Levobunolol hydrochloride","() Levobunolol hydrochloride",CHEBI:6439,UNII-O90S49L
DHH,UNIIO90S49LDHH,"W 7000A",DSSTox_CID_777,DSSToxCID777,DSSTox-CID-777,"DSSTox CID 777",DSSTox_RID_75784,DSSToxRID75784,DSSTox-RID-75784,"DSSTox RID 75784",DSSTox_GSID_20777,DSSToxGSID20777,DSSTox-GS
ID-20777,"DSSTox GSID 20777",O90S49LDHH,Levobunolol.HCl,NC,Prestw-847}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{67108273,5284409,441415}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2910   -8.2504    0.0000 Br  0  0
    3.9051   -8.2502    0.0000 Br  0  0
    3.9051   -5.2503    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
    6.4058   -2.6250    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 11 16  1  0
 10 17  1  0
  3 18  1  0
M  END
> <name>
CCI_2022

> <id>
32170

> <plate>
HYCPK24641

> <well>
L11

> <supplier_cmpd_name>
Ambroxol

> <ctcr_id>
3944

> <supplier_cmpd_id>
HY-B1039

> <smiles>
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl

> <pd_targets>
{LMNA,GBA,ALOX15,AMPC,TDP1,TSHR,CYP3A4,CYP2D6,SLC6A4,HIF1A,CYP1A2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Transporter,"Transcription factor",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","P
eptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 3
A","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers",Lipoxygenases,"Glycoprotein hormone re
ceptors","CYP3 family","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP1 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"DNA Repair",Disease,"Neuronal System","Cellular responses to external stimuli",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Infectious disease","Biologica
l oxidations","Transmission across Chemical Synapses","Cellular responses to stress","M Phase","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-
Joining (NHEJ)","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter clearance","Cellular response to hypoxia","Mitotic Metaphase and Anaphase","Glycosphingolipid metabo
lism","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synap
tic cleft","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RESTW36,"Ambroxol hydrochloride",23828-92-4,23828924,"Ambroxol HCl",Mucoangin,Mucosolvan,Ambroxolhydrochloride,"trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","trans4((2Amino3,
5dibromobenzyl)amino)cyclohexanol hydrochloride","cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","cis4((2Amino3,5dibromobenzyl)amino)cyclohexanol hydrochloride",UNII-CC995,UNIICC9
95,T0920,T6234,S3064,Prestw-366,Ambroxol}

> <pdid>
PD012068

> <targets>
{Autophagy,Glucosidase}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{108013}

$$$$
CCI_2022
  SciTegic11012413012D

  6  4  0  0  0  0            999 V2000
    6.4000   -0.3754    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 N   0  0
    2.6000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <name>
CCI_2022

> <id>
32171

> <plate>
HYCPK24637

> <well>
J10

> <supplier_cmpd_name>
Aminoguanidine (hydrochloride)

> <ctcr_id>
14716

> <supplier_cmpd_id>
HY-B1041

> <smiles>
Cl.NNC(=N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pimagedine hydrochloride",GER-11,"Aminoguanidinium chloride",HY-B1041,"Aminoguanidine (hydrochloride)","Aminoguanidine (hydrochloride)"}

> <pdid>
PD007889

> <targets>
{NO Synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
    4.2442   -9.8355    0.0000 C   0  0
    3.6391   -8.4629    0.0000 C   0  0
    4.5250   -7.2514    0.0000 N   0  0
    6.0174   -7.4102    0.0000 C   0  0
    6.9014   -6.1984    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.7018   -3.4269    0.0000 O   0  0
   10.7018   -4.9269    0.0000 C   0  0
    9.4026   -5.6765    0.0000 O   0  0
   12.0018   -5.6769    0.0000 C   0  0
   13.3018   -4.9269    0.0000 C   0  0
   14.6004   -5.6778    0.0000 O   0  0
   13.3033   -3.4261    0.0000 C   0  0
   14.6032   -2.6761    0.0000 C   0  0
   14.6047   -1.1761    0.0000 O   0  0
   15.9018   -3.4269    0.0000 O   0  0
   13.3030   -6.4569    0.0000 C   0  0
   14.6022   -7.2067    0.0000 O   0  0
   12.0043   -7.2075    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <name>
CCI_2022

> <id>
32172

> <plate>
HYCPK24634

> <well>
P3

> <supplier_cmpd_name>
Oxolamine (citrate)

> <ctcr_id>
15990

> <supplier_cmpd_id>
HY-B1042

> <smiles>
CCN(CC)CCc1onc(n1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SKF-9976 citrate","AF-438 citrate",HY-B1042,"Oxolamine (citrate)","Oxolamine (citrate)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.6000    3.0025    0.0000 C   0  0
    3.8978    3.7546    0.0000 C   0  0
    3.8954    5.2546    0.0000 C   0  0
    5.1933    6.0067    0.0000 Cl  0  0
    2.5952    6.0025    0.0000 C   0  0
    1.2974    5.2504    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  3
 23  7  1  0
 23 24  1  0
 24 25  2  3
 25  5  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
32173

> <plate>
HYCPK24636

> <well>
F7

> <supplier_cmpd_name>
Clofazimine

> <ctcr_id>
1608

> <supplier_cmpd_id>
HY-B1046

> <smiles>
CC(C)\N=C\1/C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5

> <pd_targets>
{HIF1A,CYP2D6,ABCB11,FFP,SKA,MAPK1,KMT2A,MEN1,LMNA,ABCB1,ABCC2,ABCC3,ABCC4,PPARG,KCNA3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Epigenetic regulator","Other nuclear protein","Ion channel",Protease,"Cytochrome P450","Primary active transporter",Transferase,Kinase,Reader,"Nuclear recep
tor","Voltage-gated ion channel","Cysteine protease","Cytochrome P450 family 2","ATP-binding cassette","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Potassium channels","Cystein
e protease CA clan","Cytochrome P450 family 2D","ABCB subfamily","CMGC protein kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cysteine
 protease C1A family","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group C member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Cytochrome P450","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Voltage-gated ion channels","CYP2 family:
 drug metabolising subset","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Potassium channels","Mitogen-activated p
rotein kinases (MAP kinases)","Voltage-gated potassium channels","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Cell Cycle",Disease,Hemostasis,"Gene expression (Transcription)","Neuronal System","Cellular responses to stress","Biological oxid
ations","Metabolism of lipids","Innate Immune System",Mitotic,"Abacavir transport and metabolism","Disorders of transmembrane transporters","Platelet activation","signaling and aggregation","RNA Polym
erase II Transcription","Potassium Channels","Cellular response to hypoxia","Phase I - Functionalization of compounds","Metabolism of steroids","Toll-like Receptor Cascades","M Phase","Abacavir transm
embrane transport","ABC transporter disorders","Response to elevated platelet cytosolic Ca2+","Generic Transcription Pathway","Voltage gated Potassium channels","Oxygen-dependent proline hydroxylation
 of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Defectiv
e ABCC2 causes DJS","Platelet degranulation","Transcriptional Regulation by MECP2",Xenobiotics,"Synthesis of bile acids and bile salts","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase",
"Recycling of bile acids and salts","MECP2 regulates transcription factors","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Nuclear E
nvelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"GK0582 inhibitor"}

> <synonyms>
{clofazimine,2030-63-9,2030639,"2030 63 9",Lamprene,Lampren,Chlofazimine,Clofazimina,Clofaziminum,"B 663 (Pharmaceutical)","Clofaziminum (INN-Latin)","Clofaziminum (INNLatin)","Clofaziminum (INN Latin
)","Clofazimina (INN-Spanish)","Clofazimina (INNSpanish)",1505974,Prestw-376,CLOFAZIMINE,Clofazimine}

> <pdid>
PD000250

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antilepretic,antituberculosis,antibacterial,Anti-infection}

> <pubchem_cids>
{2794}

$$$$
CCI_2022
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
   11.2484   -2.0247    0.0000 H   0  3
    8.7484   -2.0247    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 N   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
  4 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32174

> <plate>
HYCPK24637

> <well>
O12

> <supplier_cmpd_name>
Lofexidine (hydrochloride)

> <ctcr_id>
5346

> <supplier_cmpd_id>
HY-B1052

> <smiles>
[H+].[Cl-].CC(Oc1c(Cl)cccc1Cl)C2=NCCN2

> <pd_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,HTR1A,NISCH,HTR7,HTR2C,HTR1D}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Adrenoceptors,"Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Lofexidine hydrochloride",21498-08-8,21498088,"LOFEXIDINE HCl","Lofexidine (hydrochloride)",Britlofex,"MDL 14,042","2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole hydrochloride","2(1(2,6d
ichlorophenoxy)ethyl)4,5dihydro1Himidazole hydrochloride","Lofexidine hydrochloride (USAN)",2-(1-(2,2(1(2,6-di,6di,SAM001246820,CPD000469232}

> <pdid>
PD009343

> <targets>
{Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{30667,57516047}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.9606   -1.2012    0.0000 Cl  0  5
    3.4598    0.0000    0.0000 C   0  0
    1.9598    0.0000    0.0000 N   0  3
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 O   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4606    0.0000    0.0000 C   0  0
   -4.0948    1.3670    0.0000 C   0  0
   -5.5886    1.5028    0.0000 C   0  0
   -6.4532    0.2771    0.0000 C   0  0
   -5.8240   -1.0845    0.0000 C   0  0
   -4.3302   -1.2204    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -0.9951   -4.3623    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20  3  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
32175

> <plate>
HYCPK24645

> <well>
J20

> <supplier_cmpd_name>
Nefopam (hydrochloride)

> <ctcr_id>
1849

> <supplier_cmpd_id>
HY-B1057

> <smiles>
[Cl-].C[NH+]1CCOC(c2ccccc2)c3ccccc3C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Nefopam hydrochloride",23327-57-3,23327573,"Nefopam HCl","Fenazoxine hydrochloride",Acupan,"Nefopam (hydrochloride)","5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride","5Methy
l1phenyl3,4,5,6tetrahydro1H2,5benzoxazocine hydrochloride","Nefopam hydrochloride (USAN)","23327-57-3 (HCl)","23327573 (HCl)",S4180,Prestw-229}

> <pdid>

> <targets>
{²-catenin}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
{155290,57516081,31872}

$$$$
CCI_2022
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
   12.7865   -5.6329    0.0000 H   0  3
   10.2865   -5.6329    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32176

> <plate>
HYCPK24634

> <well>
P5

> <supplier_cmpd_name>
Benfluorex (hydrochloride)

> <ctcr_id>
5121

> <supplier_cmpd_id>
HY-B1058

> <smiles>
[H+].[Cl-].CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2

> <pd_targets>
{AMPC,CYP3A4,SOAT1,CYP1A2,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450",Transferase,"Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P45
0 family 2D","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Biological oxidations","Biosynthesis of specialized proresolving mediators (
SPMs)","Plasma lipoprotein clearance","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","LDL clearance","Cytochrome P450 - arranged by substrate type","Biosynthesis of mare
sins",Xenobiotics,"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"gluconeogenesis inhibitor"}

> <synonyms>
{"Benfluorex hydrochloride",23642-66-2,23642662,"Benfluorex HCl","Benfluorex (hydrochloride)","JP-992 (hydrochloride)","JP992 (hydrochloride)",Lipophoral,Mediaxal,Balans,NCGC00094832-01,NCGC0009483201
,"JP 992",DSSTox_CID_25854,DSSToxCID25854,DSSTox-CID-25854,"DSSTox CID 25854",DSSTox_RID_81175,DSSToxRID81175,DSSTox-RID-81175,"DSSTox RID 81175",DSSTox_GSID_45854,DSSToxGSID45854,DSSTox-GSID-45854,"D
SSTox GSID 45854",SR-01000838831,SR01000838831,T0919,1500669,Prestw-367,"BENFLUOREX HYDROCHLORIDE"}

> <pdid>
PD009068

> <targets>
{Others}

> <classes>
{antihyperlipoproteinemic,Others}

> <pubchem_cids>
{44725508,198015,45489828}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 N   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 O   0  0
    2.6053    3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
32177

> <plate>
HYCPK24641

> <well>
E13

> <supplier_cmpd_name>
Aceglutamide

> <ctcr_id>
11021

> <supplier_cmpd_id>
HY-B1065

> <smiles>
CC(=O)N[C@@H](CCC(=O)N)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{N-Acetyl-L-glutamine,NAcetylLglutamine,Aceglutamide,2490-97-3,2490973,"L-Glutamine, N-acetyl-","LGlutamine, Nacetyl",N-Acetylglutamine,NAcetylglutamine,acetyl-l-glutamine,acetyllglutamine,"(S)-2-Acet
amido-5-amino-5-oxopentanoic acid","(S)2Acetamido5amino5oxopentanoic acid",35305-74-9,35305749,Nalpha-Acetyl-L-glutamine,NalphaAcetylLglutamine,Ac-Gln-OH,AcGlnOH,Acetylglutamine,"L-Glutamine, N2-acety
l-","LGlutamine, N2acetyl",N,T0769}

> <pdid>
PD001302

> <targets>
{N-acylamino acid racemase,Autophagy,Endogenous Metabolite}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{182230}

$$$$
CCI_2022
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
   11.5943    0.0029    0.0000 C   0  0
   10.2963   -0.7489    0.0000 O   0  0
    8.9950   -0.0012    0.0000 C   0  0
    8.9950    1.4988    0.0000 C   0  0
    7.6960    2.2488    0.0000 C   0  0
    6.3969    1.4988    0.0000 C   0  0
    5.0979    2.2488    0.0000 O   0  0
    6.3970   -0.0012    0.0000 C   0  0
    7.6960   -0.7512    0.0000 C   0  0
    7.6960   -2.2520    0.0000 C   0  0
    6.3974   -3.0028    0.0000 C   0  0
    8.9953   -3.0016    0.0000 C   0  0
    7.6967   -3.7520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
CCI_2022

> <id>
32178

> <plate>
HYCPK24643

> <well>
M22

> <supplier_cmpd_name>
Butylhydroxyanisole

> <ctcr_id>
13241

> <supplier_cmpd_id>
HY-B1066

> <smiles>
COc1ccc(O)c(c1)C(C)(C)C.COc1ccc(O)cc1C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Butylhydroxyanisole,2(3)-tert-Butyl-4-methoxyphenol,2(3)tertButyl4methoxyphenol,Embanox,2-tert-butyl-4-methoxyphenol;3-tert-butyl-4-methoxyphenol,2tertbutyl4methoxyphenol;3tertbutyl4methoxyphenol,Pro
tex,UNII-REK4960K2U,UNIIREK4960K2U,SCHEMBL30330,REK4960K2U,2(3)-t-butyl-4-methoxyphenol,2(3)tbutyl4methoxyphenol,CHEMBL4296740,2-tert-butyl-4-meth,2tertbutyl4meth,T0787,"Butylated hydroxyanisole"}

> <pdid>
PD012031

> <targets>
{Others,Ferroptosis,Reactive Oxygen Species}

> <classes>
{Others,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{24667}

$$$$
CCI_2022
  SciTegic11012413012D

 71 73  0  0  0  0            999 V2000
    6.4983   -0.7520    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4975   -2.2518    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 O   0  0
   -6.4855    8.2648    0.0000 C   0  0
   -6.4834    9.7656    0.0000 C   0  0
   -7.7809   10.5183    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -5.1819   -6.0161    0.0000 C   0  0
   -5.1746   -7.5169    0.0000 C   0  0
   -3.8704   -8.2580    0.0000 C   0  0
   -3.8600   -9.7579    0.0000 C   0  0
   -5.1538  -10.5169    0.0000 C   0  0
   -6.4580   -9.7759    0.0000 C   0  0
   -6.4684   -8.2759    0.0000 C   0  0
   -7.7749   -7.5372    0.0000 O   0  0
   -9.0683   -8.2985    0.0000 C   0  0
  -10.3748   -7.5598    0.0000 O   0  0
  -11.6682   -8.3211    0.0000 C   0  0
  -12.9746   -7.5824    0.0000 C   0  0
  -14.2681   -8.3437    0.0000 O   0  0
  -15.5745   -7.6050    0.0000 C   0  0
  -16.8679   -8.3663    0.0000 C   0  0
  -18.1737   -7.6280    0.0000 O   0  0
   -2.5551  -10.4993    0.0000 C   0  0
   -2.5452  -11.9993    0.0000 C   0  0
   -1.2513  -11.2410    0.0000 C   0  0
   -1.2601   -9.7408    0.0000 C   0  0
    0.0448  -10.4822    0.0000 C   0  0
    1.3391   -9.7241    0.0000 C   0  0
    0.0547  -11.9822    0.0000 C   0  0
    1.3487  -11.2238    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1924   -3.0100    0.0000 O   0  0
   -5.1955   -1.5091    0.0000 C   0  0
   -6.4963   -0.7606    0.0000 O   0  0
   -6.4994    0.7402    0.0000 C   0  0
   -7.8002    1.4888    0.0000 C   0  0
   -7.8033    2.9896    0.0000 O   0  0
   -9.1042    3.7381    0.0000 C   0  0
   -9.1073    5.2390    0.0000 C   0  0
  -10.4074    5.9871    0.0000 O   0  0
    0.0141   -5.9954    0.0000 C   0  0
    0.0188   -7.4954    0.0000 C   0  0
    1.3153   -6.7416    0.0000 C   0  0
    1.3117   -5.2413    0.0000 C   0  0
    2.6140   -5.9873    0.0000 C   0  0
    3.9110   -5.2336    0.0000 C   0  0
    2.6187   -7.4873    0.0000 C   0  0
    3.9153   -6.7334    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 28 53  2  0
 53 24  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 26 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
 67 70  1  0
 22 71  2  0
 71  9  1  0
M  END
> <name>
CCI_2022

> <id>
32179

> <plate>
HYCPK24634

> <well>
P14

> <supplier_cmpd_name>
Tyloxapol

> <ctcr_id>
6003

> <supplier_cmpd_id>
HY-B1068

> <smiles>
CC(C)(C)CC(C)(C)c1ccc(OCOCCOCCO)c(Cc2cc(cc(Cc3cc(ccc3OCOCCOCCO)C(C)(C)CC(C)(C)C)c2OCOCCOCCO)C(C)(C)CC(C)(C)C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW95,CHEMBL1593743,CHEBI:94625,SPBio_003097,SPBio003097,SPBio-003097,"SPBio 003097",Prestwick0_000954,Prestwick0000954,Prestwick0-000954,"Prestwick0 000954",Prestwick1_000954,Prestwick1000954,Pres
twick1-000954,"Prestwick1 000954",Prestwick2_000954,Prestwick2000954,Prestwick2-000954,"Prestwick2 000954",Prestwick3_000954,Prestwick3000954,Prestwick3-000954,"Prestwick3 000954",BSPBio_000948,BSPBio
000948,BSPBio-000948,"BSPBio 000948",BPBio1_001044,BPBio1001044,BPBio1-001044,"BPBio1 001044",HMS1570P10,HMS2097P10,HMS3714P10,CCG-220954,CCG220954,NCGC00016790-01,NCGC0001679001,NCGC00016790-02,NCGC0
001679002,CAS-25301-02-4,CAS25301024,AB00513975,SR-,SR,Prestw-954,Tyloxapol}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6604381}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
   11.1861   -3.9776    0.0000 C   0  0
    9.6938   -4.1290    0.0000 C   0  0
    8.8153   -2.9121    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.7075   -4.4318    0.0000 O   0  0
    6.4437   -1.8466    0.0000 N   0  5
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 O   0  3
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
M  CHG  2   6  -1  11   1
M  END
> <name>
CCI_2022

> <id>
32180

> <plate>
HYCPK24634

> <well>
P7

> <supplier_cmpd_name>
Molsidomine

> <ctcr_id>
5406

> <supplier_cmpd_id>
HY-B1069

> <smiles>
CCOC(=O)[N-]c1cn(n[o+]1)N2CCOCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-05000001464-1,SR050000014641,SR-05000001464-3,SR050000014643,W-107222,W107222,"ethoxy-N-(3-morpholin-4-yl(1,2,3-oxadiazol-5-yl))carboxamide","ethoxyN(3morpholin4yl(1,2,3oxadiazol5yl))carboxamide",
molsidomine,25717-80-0,25717800,Corvaton,morsydomine,Molsidolat,SIN-10,SIN10,Motazomin,Morial,N-Ethoxycarbonyl-3-morpholinosydnonimine,NEthoxycarbonyl3morpholinosydnonimine,MLS000028573,UNII,1500673,M
OLSIDOMINE}

> <pdid>

> <targets>
{Others}

> <classes>
{antianginal,Others}

> <pubchem_cids>
{5353788,5360788,4238}

$$$$
CCI_2022
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 C   0  0
   14.1971   -0.3746    0.0000 O   0  0
   12.8980    0.3754    0.0000 C   0  0
   12.8980    1.8754    0.0000 C   0  0
   11.5990    2.6254    0.0000 C   0  0
   10.2999    1.8754    0.0000 C   0  0
    9.0009    2.6254    0.0000 O   0  0
   10.2999    0.3754    0.0000 C   0  0
   11.5990   -0.3746    0.0000 C   0  0
    9.0002   -0.3750    0.0000 S   0  0
    9.0007   -1.8750    0.0000 O   0  0
    7.7007    0.3742    0.0000 O   0  0
    7.7015   -1.1256    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
M  END
> <name>
CCI_2022

> <id>
32181

> <plate>
HYCPK24640

> <well>
A3

> <supplier_cmpd_name>
Ethamsylate

> <ctcr_id>
5449

> <supplier_cmpd_id>
HY-B1074

> <smiles>
CCNCC.Oc1ccc(O)c(c1)[S](O)(=O)=O

> <pd_targets>
{LMNA,HSD17B10,HIF1A,HPGD}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Cellular responses to external stimuli",Mitotic,"Metabolism of amino acids and derivatives","Cellular responses to stress","Metabolism of lipids","M Phase","Branched-chain am
ino acid catabolism","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-indu
cible Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"hemostatic agent"}

> <synonyms>
{RESTW101,Etamsylate,ETHAMSYLATE,2624-44-4,2624444,UNII-24YL531VOH,UNII24YL531VOH,"MD 141","Benzenesulfonic acid, 2,5-dihydroxy-, compd. with N-ethylethanamine (1:1)","Benzenesulfonic acid, 2,5dihydro
xy, compd. with Nethylethanamine (1:1)","Ethamsylate (USAN)","diethylamine 2,5-dihydroxybenzenesulfonate","diethylamine 2,5dihydroxybenzenesulfonate","E 141",Cyclonamine,Aglumin,24YL531VOH,Alto,T0002,
S4152,Prestw-1015,Ethamsylate}

> <pdid>
PD013182

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{17506}

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    3.7993    1.3367    0.0000 Ca  0  2
   -2.0490   -1.1830    0.0000 C   0  0
   -0.7500   -0.4330    0.0000 C   0  0  2  0  0  0
    0.7500   -0.4330    0.0000 O   0  0
    0.0000    0.8660    0.0000 C   0  0  2  0  0  0
    0.0000    2.3561    0.0000 P   0  0
    1.2985    3.1069    0.0000 O   0  0
   -1.2993    3.1057    0.0000 O   0  5
   -0.0007    3.8561    0.0000 O   0  5
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  3  1  0
  5  6  1  1
  6  7  2  0
  6  8  1  0
  6  9  1  0
M  CHG  3   1   2   8  -1   9  -1
M  END
> <name>
CCI_2022

> <id>
32182

> <plate>
HYCPK24636

> <well>
L10

> <supplier_cmpd_name>
Fosfomycin (calcium)

> <ctcr_id>
16019

> <supplier_cmpd_id>
HY-B1075

> <smiles>
[Ca+2].C[C@@H]1O[C@@H]1P(=O)([O-])[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MK-0955 (calcium)",HY-B1075,"Fosfomycin (calcium)","Fosfomycin (calcium)"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 32  0  0  0  0            999 V2000
   10.1894   -0.1679    0.0000 Cl  0  0
    7.6894   -0.1679    0.0000 Cl  0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -7.1996    1.6863    0.0000 O   0  0
   -7.8081    3.0582    0.0000 C   0  0
   -9.3004    3.2182    0.0000 C   0  0
   -9.9089    4.5901    0.0000 N   0  0
  -11.4012    4.7501    0.0000 C   0  0
  -12.0093    6.1213    0.0000 C   0  0
   -9.0271    5.8046    0.0000 C   0  0
   -9.6368    7.1751    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 21 30  2  0
 30 31  1  0
 31 32  2  0
 32 14  1  0
 32 19  1  0
M  END
> <name>
CCI_2022

> <id>
32183

> <plate>
HYCPK24646

> <well>
E22

> <supplier_cmpd_name>
Tilorone (dihydrochloride)

> <ctcr_id>
16226

> <supplier_cmpd_id>
HY-B1080

> <smiles>
Cl.Cl.CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1080,"Tilorone (dihydrochloride)","Tilorone (dihydrochloride)"}

> <pdid>
PD000088

> <targets>
{HIF/HIF Prolyl-Hydroxylase,Influenza Virus}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    8.9971    1.5004    0.0000 C   0  0
    7.6981    2.2504    0.0000 C   0  0
    7.6981    3.7504    0.0000 N   0  0
    6.3990    4.5004    0.0000 C   0  0
    5.1000    3.7504    0.0000 C   0  0
    5.1000    2.2504    0.0000 N   0  0
    6.3990    1.5004    0.0000 C   0  0
    6.3990   -0.0003    0.0000 N   0  0
    5.1012   -0.7525    0.0000 C   0  0
    5.1036   -2.2525    0.0000 C   0  0
    6.4038   -3.0004    0.0000 C   0  0
    7.7016   -2.2484    0.0000 C   0  0
    7.6993   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
32184

> <plate>
HYCPK24640

> <well>
A4

> <supplier_cmpd_name>
Modaline (sulfate)

> <ctcr_id>
10964

> <supplier_cmpd_id>
HY-B1083

> <smiles>
OS(=O)(=O)O.Cc1nccnc1N1CCCCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MODALINE SULFATE","Modaline (sulfate)",2856-75-9,2856759,"2-Methyl-3-piperidinopyrazine sulfate (1:1)","2Methyl3piperidinopyrazine sulfate (1:1)","W 3207B","2-Methyl-3-piperidinopyrazine monosulfate
","2Methyl3piperidinopyrazine monosulfate","Modaline sulfate (USAN)",UNII-NH3315AI6E,UNIINH3315AI6E,NSC-89277,NSC89277,W3207B,"W 3207 B",Pyrazine,2-met,2met,T0235,"Modaline sulfate"}

> <pdid>

> <targets>
{MAO,Monoamine Oxidase}

> <classes>
{Metabolism,Neuronal Signaling}

> <pubchem_cids>
{17859}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 11  1  0
M  END
> <name>
CCI_2022

> <id>
32185

> <plate>
HYCPK24636

> <well>
H7

> <supplier_cmpd_name>
Cinoxacin

> <ctcr_id>
3761

> <supplier_cmpd_id>
HY-B1085

> <smiles>
CCN1N=C(C(O)=O)C(=O)c2cc3OCOc3cc12

> <pd_targets>
{LMNA,TSHR,NS1,BLM,ALDH1A1,PMP22,KDM4E,GYRA,GYRB}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Unclassified protein",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Isomerase,"Peptide receptor (family A GPCR
)","Lysine demethylase","Glycohormone receptor","Jumonji domain-containing"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Glycoprotein hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Disease,"DNA Repair",Metabolism,"Developmental Biology",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Biological oxidations","Nervous system development","M Phase","Leis
hmania infection","Homology Directed Repair","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","Leishmania pa
rasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasi
te infection","HDR through Homologous Recombination (HRR)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","In
itiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW78,cinoxacin,28657-80-9,28657809,Cinobac,"Compound 64716",Cinobactin,Cinoxacine,Cinoxacino,Cinoxacinum,Uronorm,Cinx,UNII-LMK22VUH23,UNIILMK22VUH23,"1-Ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-
3-carboxylic acid","1Ethyl6,7methylenedioxy4(1H)oxocinnoline3carboxylic acid","NSC 304467",MLS000069630,1-ethyl-4-oxo-(1,1ethyl4oxo(1,3)dioxolo(4,5-,5,T0274,1500190,Prestw-780,Cinoxacin,CINOXACIN}

> <pdid>
PD002418

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{2762}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 13  4  1  0
M  END
> <name>
CCI_2022

> <id>
32186

> <plate>
HYCPK24634

> <well>
P9

> <supplier_cmpd_name>
Afalanine

> <ctcr_id>
13642

> <supplier_cmpd_id>
HY-B1086

> <smiles>
OC(=O)C1COC2=CC=CC=C2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3663-80-7,3663807,"1,4-Benzodioxan-2-carboxylic acid","1,4Benzodioxan2carboxylic acid","1,4-Benzodioxane-2-carboxylic Acid","1,4Benzodioxane2carboxylic Acid","2,3-Dihydrobenzo(b)(1,4)dioxine-2-carbox
ylic acid","2,3Dihydrobenzo(b)(1,4)dioxine2carboxylic acid","2,3-dihydro-1,4-benzodioxine-2-carboxylic acid","2,3dihydro1,4benzodioxine2carboxylic acid",34385-93-8,34385938,"1,4-Benzodioxin-2-carboxyl
ic acid, 2,3-dihydro-","1,4Benzodioxin2carboxylic acid, 2,3dihydro",T1106,Afalanine}

> <pdid>
PD055364

> <targets>
{Amino Acids and Derivatives,Others}

> <classes>
{Others}

> <pubchem_cids>
{2735450}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9893   -5.3760    0.0000 O   0  0
    3.5431   -6.8090    0.0000 C   0  0
    2.0798   -7.1384    0.0000 O   0  0
    4.5603   -7.9125    0.0000 C   0  0
    4.1142   -9.3454    0.0000 C   0  0
    5.1314  -10.4489    0.0000 C   0  0
    4.6855  -11.8811    0.0000 O   0  0
    6.5948  -10.1195    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32187

> <plate>
HYCPK24634

> <well>
J13

> <supplier_cmpd_name>
Prednisolone (hemisuccinate)

> <ctcr_id>
15984

> <supplier_cmpd_id>
HY-B1087

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Prednisolone 21-hemisuccinate",HY-B1087,"Prednisolone (hemisuccinate)","Prednisolone (hemisuccinate)"}

> <pdid>
PD000401

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    6.4933    0.7599    0.0000 C   0  0
    5.1919    1.5058    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  9  1  0
 25 15  2  0
M  END
> <name>
CCI_2022

> <id>
32188

> <plate>
HYCPK24645

> <well>
G21

> <supplier_cmpd_name>
Hycanthone

> <ctcr_id>
6090

> <supplier_cmpd_id>
HY-B1099

> <smiles>
CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12

> <pd_targets>
{MAPT,CYP3A4,LMNA,TP53,CYP1A2,ABCB11,APEX1,STAT6,CYP2D6,HTT,RAD52,HIF1A,KMT2A,POLB,ABCB1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Other nuclear protein","Transcription factor",Transporter,"Unclassified protein","Epigenetic regulator","Cytochrome P450","Primary active transporter",Reader,"Cytoch
rome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 family 1A","ABCB subfamily","Cytochrome P450 f
amily 2D","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Transporters,"Other protein targets","Cytochrome P450","ATP-binding cassette transporter family","Transcription factors","Chromatin modifying enzymes","CYP3 family","CYP1 family","ABCB subfam
ily","STAT transcription factors","CYP2 family: drug metabolising subset","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","DNA Repair","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli","Transmission across Chemical Synapses","Metabolism o
f lipids",Mitotic,"Cell Cycle Checkpoints","Biological oxidations","Base Excision Repair","Innate Immune System","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Cellular responses 
to stress","Abacavir transport and metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","G1/S DNA Damage 
Checkpoints","Phase I - Functionalization of compounds","Metabolism of steroids","Resolution of Abasic Sites (AP sites)","Cytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway",
"Homology Directed Repair","Cellular response to hypoxia","Abacavir transmembrane transport","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Mitotic Metaphas
e and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","STING mediated induction of host immune responses","Transcriptional Regulation by MECP2","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Oxygen-de
pendent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX1","Post NMDA receptor activation events","Biosynthesis of maresins","Mitotic Anaphase","p53-Depende
nt G1 DNA Damage Response",Xenobiotics,"Synthesis of bile acids and bile salts","PCNA-Dependent Long Patch Base Excision Repair","STAT6-mediated induction of chemokines","Regulation of MECP2 expressio
n and activity","HDR through Single Strand Annealing (SSA)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Activation of AMPK downstream of NMDARs","Biosynthe
sis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids and bile salts via 7alph
a-hydroxycholesterol","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"RNA synthesis inhibitor"}

> <synonyms>
{3105-97-3,3105973,Hycanthon,"Lucanthone metabolite",Hicantona,Hycanthonum,1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one,1((2(Diethylamino)ethyl)amino)4(hydroxymethyl)9Hthiox
anthen9one,"WIN 24933",1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one,1((2(Diethylamino)ethyl)amino)4(hydroxymethyl)thioxanthen9one,UNII-2BXX5EVN2A,UNII2BXX5EVN2A,1503239,Prestw-3
55,HYCANTHONE,Hycanthone}

> <pdid>
PD001031

> <targets>
{DNA/RNA Synthesis,Parasite,Topoisomerase}

> <classes>
{hepatotoxic,anthelmintic,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3634}

$$$$
CCI_2022
  SciTegic11012413012D

 62 63  0  0  0  0            999 V2000
   33.3918   -3.3765    0.0000 Na  0  3
   30.8918   -3.3765    0.0000 Na  0  3
   28.3918   -3.3765    0.0000 Na  0  3
   25.8918   -3.3765    0.0000 Na  0  3
    6.4994    0.7568    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1969   -1.5004    0.0000 S   0  0
   -5.1964   -3.0004    0.0000 O   0  5
   -6.4964   -0.7513    0.0000 O   0  0
   -6.4955   -2.2511    0.0000 O   0  0
   -2.5981    3.0008    0.0000 S   0  0
   -3.8974    3.7504    0.0000 O   0  5
   -1.2995    3.7516    0.0000 O   0  0
   -2.5988    4.5008    0.0000 O   0  0
    9.0982   -3.7436    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
   11.6964   -3.7477    0.0000 C   0  0
   11.6940   -5.2477    0.0000 C   0  0
   12.9942   -5.9974    0.0000 N   0  0
   14.2940   -5.2472    0.0000 N   0  0
   15.5942   -5.9970    0.0000 C   0  0
   15.5919   -7.4970    0.0000 C   0  0
   16.8898   -8.2490    0.0000 C   0  0
   18.1900   -7.5010    0.0000 C   0  0
   19.4879   -8.2530    0.0000 C   0  0
   20.7881   -7.5050    0.0000 C   0  0
   20.7904   -6.0050    0.0000 C   0  0
   19.4925   -5.2530    0.0000 C   0  0
   19.4948   -3.7530    0.0000 N   0  0
   18.1923   -6.0010    0.0000 C   0  0
   16.8944   -5.2490    0.0000 C   0  0
   16.8968   -3.7490    0.0000 O   0  0
   22.0913   -5.2566    0.0000 S   0  0
   22.0931   -3.7566    0.0000 O   0  5
   23.3896   -6.0078    0.0000 O   0  0
   23.3911   -4.5080    0.0000 O   0  0
   19.4856   -9.7539    0.0000 S   0  0
   20.7837  -10.5054    0.0000 O   0  5
   18.1859  -10.5027    0.0000 O   0  0
   19.4840  -11.2539    0.0000 O   0  0
   10.3938   -5.9956    0.0000 C   0  0
   10.3915   -7.4956    0.0000 C   0  0
    9.0960   -5.2436    0.0000 C   0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 17  1  0
 23 24  2  0
 24 14  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
 18 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
  8 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 43  1  0
 49 50  2  0
 50 40  1  0
 50 51  1  0
 46 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 44 56  1  0
 56 57  1  0
 56 58  2  0
 56 59  2  0
 37 60  1  0
 60 61  1  0
 60 62  2  0
 62 34  1  0
M  CHG  8   1   1   2   1   3   1   4   1  27  -1  31  -1  53  -1  57  -1
M  END
> <name>
CCI_2022

> <id>
32189

> <plate>
HYCPK24634

> <well>
B4

> <supplier_cmpd_name>
Evans Blue

> <ctcr_id>
10971

> <supplier_cmpd_id>
HY-B1102

> <smiles>
[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1\N=N\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"evans blue",314-13-6,314136,"Direct Blue 53","Azovan Blue","C.I. DIRECT BLUE 53","Evan's Blue","C.I. 23860",Diazobleu,Evablin,"Dye Evans Blue",MFCD00004021,"Geigy-blau 536","Geigyblau 536","C.I. dir
ect blue 53 tetrasodium salt","Diamine Sky Blue FF","Diazol Pure B",T0313,"Evans blue"}

> <pdid>

> <targets>
{vesicular glutamate uptake,Others}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{9409}

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 11  1  0
M  END
> <name>
CCI_2022

> <id>
32190

> <plate>
HYCPK24644

> <well>
G18

> <supplier_cmpd_name>
N-Acetylprocainamide

> <ctcr_id>
16185

> <supplier_cmpd_id>
HY-B1109

> <smiles>
CCN(CC)CCNC(=O)c1ccc(NC(=O)C)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acecainide,NAPA,HY-B1109,N-Acetylprocainamide,N-Acetylprocainamide}

> <pdid>
PD013603

> <targets>
{Drug Metabolite,Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0939    0.7637    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   12.9884    1.5271    0.0000 C   0  0
   11.6971   -0.7274    0.0000 C   0  0
   10.4007   -1.4818    0.0000 C   0  0
   10.4059   -2.9818    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
32191

> <plate>
HYCPK24637

> <well>
P21

> <supplier_cmpd_name>
Amitraz

> <ctcr_id>
6353

> <supplier_cmpd_id>
HY-B1111

> <smiles>
CN(\C=N\c1ccc(C)cc1C)\C=N\c2ccc(C)cc2C

> <pd_targets>
{CYP3A4,ADRA2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor
","Cytochrome P450 3A4","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family",Adrenoceptors}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Amine ligand-binding receptors","Biosynthesis of maresin-like SPMs",Adrenoceptors}

> <broad_targets>
{ADRA1A,ADRA2A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AMITRAZ,33089-61-1,33089611,Mitac,Taktic,Triazid,Azaform,Mitaban,Acarac,BAAM,Azadieno,Ectodex,Edrizar,"Amitraz estrella","Fumilat A",Amitraze,"Upjohn U-36059","Upjohn U36059","Boots BTS 27419",BTS-27
419,BTS27419,Ovasyn,"NSC 324552",1,5-Di(2,5Di(2,4-dimethylphenyl)-3-methyl-1,4dimethylphenyl)3methyl1,3,5-triaza,5triaza,T1632,1505299,Amitraz}

> <pdid>
PD000958

> <targets>
{Adrenergic Receptor,Monoamine Oxidase,Parasite}

> <classes>
{scabicide,Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{36324}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2088   -5.9860    0.0000 Cl  0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
32192

> <plate>
HYCPK24641

> <well>
I11

> <supplier_cmpd_name>
Triclosan

> <ctcr_id>
2380

> <supplier_cmpd_id>
HY-B1119

> <smiles>
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl

> <pd_targets>
{ENR,HPGD,FABI,TTR,INHA,LMNA,MAPT,HSP90AA1,CBR1,FTL,HSPA5,NR1I3}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Other nuclear protein","Other cytosolic protein","Unclassified protein","Transcription factor",Oxidoreductase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuc
lear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 3"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Eicosanoid turnover",Transthyretin,"Heat shock proteins","Nuclear hormone receptors","Prostaglandin synthases","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Cell Cycle","Neuronal System","Vesicle-mediated transport","Cellular responses to external stimuli","Gene expression (Transcription)","Metabolism of lipids","Signali
ng by GPCR",Mitotic,"Transmission across Chemical Synapses","Membrane Trafficking","Cellular responses to stress","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators 
(SPMs)","GPCR downstream signalling","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Fatty acid metabolism","trans-Golgi Network Vesicle Budding",
"Cellular response to heat stress","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and
 postsynaptic events","G2/M Transition","Arachidonic acid metabolism","Golgi Associated Vesicle Biogenesis","Regulation of HSF1-mediated heat shock response","Nuclear Receptor transcription pathway","
Biosynthesis of D-series resolvins","Visual phototransduction","Mitotic Anaphase","Post NMDA receptor activation events","Centrosome maturation","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
","The canonical retinoid cycle in rods (twilight vision)","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organizati
on from the centrosome","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{DNMT1}

> <broad_moa>
{"antibacterial agent"}

> <synonyms>
{triclosan,3380-34-5,3380345,"5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL","5CHLORO2(2,4DICHLOROPHENOXY)PHENOL","2,4,4'-Trichloro-2'-hydroxydiphenyl ether","2,4,4'Trichloro2'hydroxydiphenyl ether",Irgasan,
Cloxifenolum,Triclosanum,"Irgasan DP300","Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-","Phenol, 5chloro2(2,4dichlorophenoxy)","CH 3565",5-Chloro-2-(2,5Chloro2(2,4-dichloro-phenoxy),4dichlorophenoxy),T13
14,SAM002554907,1505465,Prestw-1479,Triclosan,CPD000471847,TRICLOSAN}

> <pdid>
PD000390

> <targets>
{Antibiotic,Autophagy,Bacterial,Fungal}

> <classes>
{antiinfective,Anti-infection,Autophagy}

> <pubchem_cids>
{5564}

$$$$
CCI_2022
  SciTegic11012413012D

 32 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 S   0  5
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8926    3.7566    0.0000 O   0  0
   -1.2948    3.7516    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2494    0.0000 O   0  0
    2.6016    2.9971    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.1996    1.4928    0.0000 O   0  0
    3.8964   -0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6044   -2.9986    0.0000 O   0  0
    3.9057   -3.7463    0.0000 C   0  0
    3.9097   -5.2463    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
   16.6990    1.1281    0.0000 Au  0  3
   11.5990    1.8778    0.0000 P   0  0
   10.2990    2.6278    0.0000 C   0  0
    8.9997    1.8782    0.0000 C   0  0
   12.8990    2.6278    0.0000 C   0  0
   14.1982    1.8782    0.0000 C   0  0
   11.6021    0.3770    0.0000 C   0  0
   12.9022   -0.3712    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  4  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
M  CHG  2   7  -1  25   1
M  END
> <name>
CCI_2022

> <id>
32193

> <plate>
HYCPK24636

> <well>
H15

> <supplier_cmpd_name>
Auranofin

> <ctcr_id>
11011

> <supplier_cmpd_id>
HY-B1123

> <smiles>
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C.[Au+].P(CC)(CC)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AURANOFIN,SCHEMBL5188854,Q421230,T1303,Auranofin}

> <pdid>
PD055562

> <targets>
{TrxR,Bacterial,SARS-CoV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{16667669}

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    8.8915   -5.6174    0.0000 H   0  3
    6.3915   -5.6174    0.0000 Cl  0  5
   -3.9513  -12.7167    0.0000 Cl  0  0
   -2.6471  -11.9757    0.0000 C   0  0
   -1.3533  -12.7347    0.0000 C   0  0
   -0.0491  -11.9937    0.0000 C   0  0
   -0.0386  -10.4937    0.0000 C   0  0
    1.2648   -9.7497    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    3.8716   -8.2615    0.0000 O   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3325   -9.7348    0.0000 C   0  0
   -2.6367  -10.4758    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32194

> <plate>
HYCPK24637

> <well>
M8

> <supplier_cmpd_name>
Fipexide

> <ctcr_id>
4195

> <supplier_cmpd_id>
HY-B1124

> <smiles>
[H+].[Cl-].Clc1ccc(OCC(=O)N2CCN(CC2)Cc3ccc4OCOc4c3)cc1

> <pd_targets>
{AMPC,CYP2D6,HIF1A,CYP3A4,LMNA,CYP2C19,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein",Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochr
ome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle","Biological oxidations","Cellular responses to stress","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Cell
ular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-induci
ble Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","
Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"psychoactive drug"}

> <synonyms>
{34161-23-4,34161234,"34161 23 4","Fipexide (hydrochloride)",Attentil,UNII-NQ702L425I,UNIINQ702L425I,"UNII NQ702L425I","Attentil; BP 662",NQ702L425I,NCGC00095024-01,NCGC0009502401,"NCGC00095024 01","F
ipexide HCl",DSSTox_CID_27446,DSSToxCID27446,DSSTox-CID-27446,"DSSTox CID 27446",DSSTox_RID_82352,DSSToxRID82352,DSSTox-RID-82352,"DSSTox RID 82352",DSSTox_GSID_47446,DSSToxGSID47446,DSSTox-GSID-47446
,"DSSTox GSID 47446","Fipexidum hydrochloride",SR-,SR,T0322,1503222,Prestw-298,Fipexide,"FIPEXIDE HYDROCHLORIDE","Fipexide hydrochloride"}

> <pdid>
PD013233

> <targets>
{Adenylate Cyclase,Dopamine Transporter}

> <classes>
{psychostimulant,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{91981308,161803}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0  2  0  0  0
   -6.3937    3.2007    0.0000 O   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5125    1.0724    0.0000 C   0  0
   -9.5692    0.0078    0.0000 C   0  0
   -9.1756   -1.4396    0.0000 C   0  0
   -7.7253   -1.8225    0.0000 C   0  0
   -6.6686   -0.7579    0.0000 C   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8990    0.7455    0.0000 O   0  0
    5.1996    1.4928    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 15 27  1  0
 27 11  1  0
 27 28  2  0
 10 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
32195

> <plate>
HYCPK24636

> <well>
N17

> <supplier_cmpd_name>
Cefamandole (sodium)

> <ctcr_id>
14587

> <supplier_cmpd_id>
HY-B1128A

> <smiles>
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cephamandole sodium",HY-B1128A,"Cefamandole (sodium)","Cefamandole (sodium)"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
32196

> <plate>
HYCPK24637

> <well>
J12

> <supplier_cmpd_name>
Fenbufen

> <ctcr_id>
563

> <supplier_cmpd_id>
HY-B1138

> <smiles>
OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2

> <pd_targets>
{CASP1,SMN1,LMNA,PTGS2,CASP4,PTGS1,RAB9A,HIF1A,CASP5,CYP1A2,CASP3,CASP9}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor",Protease,Reader,Oxidoreductase,Hydrolase,"Cytochrome P450","Cysteine protease","Methyl-lysine/arginine binding protein","C
ytochrome P450 family 1","Cysteine protease CD clan","Tudor domain","Cytochrome P450 family 1A","Cysteine protease C14 family","Cytochrome P450 1A1","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Eicosanoid turnover","Cytochrome P450","CD: Cysteine (C) Peptidases",Cyclooxygenase,"CYP1 family","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of RNA","Cell Cycle",Metabolism,"Immune System","Signal Transduction","Cellular responses to external stimuli","Programmed Cell Death","RNA Polymerase II
 Transcription","Metabolism of non-coding RNA",Mitotic,"Metabolism of lipids","Innate Immune System","Signaling by Rho GTPases","Cellular responses to stress","Biological oxidations",Apoptosis,"Generi
c Transcription Pathway","snRNP Assembly","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pat
hways","Fatty acid metabolism","Rho GTPase cycle","Cellular response to hypoxia","Phase I - Functionalization of compounds","Intrinsic Pathway for Apoptosis","Transcriptional Regulation by TP53","Mito
tic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","NOD1/2 Signaling Pathway","Arachidonic acid metabolism","RHOBTB GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducib
le Factor Alpha","Cytochrome P450 - arranged by substrate type","Apoptotic factor-mediated response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs"
,"Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","RHOBTB3 ATPase cycle",Xenobiotics,"Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Caspase Activators and Caspases
","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of caspases through apoptosome-mediated cleavage","Formation of apoptosome","Initiat
ion of Nuclear Envelope (NE) Reformation","Regulation of the apoptosome activity"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{36330-85-5,36330855,Lederfen,Cinopal,Bufemid,Napanol,"4-(4-Biphenylyl)-4-oxobutyric acid","4(4Biphenylyl)4oxobutyric acid","3-(4-Phenylbenzoyl)propionic acid","3(4Phenylbenzoyl)propionic acid","3-(4-
Biphenylylcarbonyl)propionic acid","3(4Biphenylylcarbonyl)propionic acid","4-((1,1'-biphenyl)-4-yl)-4-oxobutanoic acid","4((1,1'biphenyl)4yl)4oxobutanoic acid",4-(biphenyl-4-yl)-4-oxobutanoic,4(biphen
yl4yl)4oxobutanoic,T0859,1501008,Prestw-218,Fenbufen,FENBUFEN}

> <pdid>
PD001507

> <targets>
{Caspase,COX}

> <classes>
{antiinflammatory,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{3335}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    7.6943   -4.1293    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    3.8756   -9.7579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  END
> <name>
CCI_2022

> <id>
32197

> <plate>
HYCPK24634

> <well>
B6

> <supplier_cmpd_name>
Tolperisone (hydrochloride)

> <ctcr_id>
6766

> <supplier_cmpd_id>
HY-B1139

> <smiles>
Cl.CC(CN1CCCCC1)C(=O)c2ccc(C)cc2

> <pd_targets>
{LMNA,ADRA2B,SIGMAR1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Sigma receptors",Adrenoceptors}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Disease,Mitotic,"Signaling by GPCR","Infectious disease","M Phase","GPCR ligand binding","SARS-CoV Infections","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsi
n-like receptors)","Potential therapeutics for SARS","Mitotic Anaphase","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Initiation of Nuclear Envelope (NE) Reformati
on"}

> <broad_targets>
{CYP2C19,CYP2D6}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{"Tolperisone hydrochloride",3644-61-9,3644619,"Tolperisone HCl","Tolperisone (hydrochloride)","2,4'-Dimethyl-3-piperidinopropiophenone hydrochloride","2,4'Dimethyl3piperidinopropiophenone hydrochlori
de","2-Methyl-3-piperidino-1-p-tolylpropan-1-one hydrochloride","2Methyl3piperidino1ptolylpropan1one hydrochloride",Midocalm,Muscalm,3644-61,364461,T0511,1501194,"TOLPERISONE HYDROCHLORIDE"}

> <pdid>
PD014588

> <targets>
{Others}

> <classes>
{muscle relaxant (skeletal),Others}

> <pubchem_cids>
{92965,45489856}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 S   0  0
   -1.3164    2.2191    0.0000 O   0  0
    1.3163    2.2193    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
M  END
> <name>
CCI_2022

> <id>
32198

> <plate>
HYCPK24644

> <well>
I9

> <supplier_cmpd_name>
Diazoxide

> <ctcr_id>
11173

> <supplier_cmpd_id>
HY-B1140

> <smiles>
CC1=NS(=O)(=O)c2c(N1)ccc(Cl)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS2234B23,diazoxide,364-98-7,364987,Proglycem,Eudemine,Hyperstat,Hypertonalum,Proglicem,Dizoxide,Mutabase,"7-Chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide","7Chloro3methyl2H1,2,4benzothiadia
zine 1,1dioxide",Diazossido,"Sch 6783",Sch-6783,Sch6783,Diazoxido,Diazoxidum,"SRG 95213",SRG-95213,SRG95213,C8H7ClN2O2S,T0126,Diazoxide}

> <pdid>

> <targets>
{Na+/K+-ATPase,"Potassium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{3019}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 Na  0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 S   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3011   -0.7502    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 S   0  0
    7.7999   -1.5000    0.0000 O   0  0
    6.5010   -0.7502    0.0000 O   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3992    0.0004    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
32199

> <plate>
HYCPK24634

> <well>
B8

> <supplier_cmpd_name>
Eprodisate (disodium)

> <ctcr_id>
14074

> <supplier_cmpd_id>
HY-B1141

> <smiles>
[Na]OS(=O)(=O)CCCS(=O)(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NC-503,HY-B1141,"Eprodisate (disodium)","Eprodisate (disodium)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    2.5866   -7.5059    0.0000 C   0  0
    2.5902   -6.0059    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    2.5693   -4.4875    0.0000 C   0  0
    1.2668   -5.2314    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
   14.1803   -4.5091    0.0000 O   0  5
   12.8800   -5.2568    0.0000 C   0  0
   12.8779   -6.7568    0.0000 O   0  0
   11.5818   -4.5037    0.0000 C   0  0
   11.5818   -3.0037    0.0000 C   0  0
   10.2827   -2.2537    0.0000 C   0  0
    8.9837   -3.0038    0.0000 C   0  0
    8.9837   -4.5038    0.0000 C   0  0
   10.2827   -5.2538    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  CHG  2   3   1  25  -1
M  END
> <name>
CCI_2022

> <id>
32200

> <plate>
HYCPK24634

> <well>
N18

> <supplier_cmpd_name>
Denatonium (benzoate)

> <ctcr_id>
1950

> <supplier_cmpd_id>
HY-B1146

> <smiles>
CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2.[O-]C(=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DENATONIUM BENZOATE",3734-33-6,3734336,Bitrex,"Denatonium (benzoate)","Lidocaine benzyl benzoate",THS-839,THS839,UNII-M5BA6GAF1O,UNIIM5BA6GAF1O,"WIN 16568",MFCD00031578,M5BA6GAF1O,"Denatonium benzoa
te granules","3734-33-6 (benzoate)","3734336 (benzoate)","NSC 157658",C28H34N2O3,Ben,T1098,1505987,Prestw-961,"Denatonium benzoate"}

> <pdid>

> <targets>
{Others}

> <classes>
{bitter principle,denaturing agent,Others}

> <pubchem_cids>
{19518,60205797}

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   16.0781   -4.7119    0.0000 H   0  3
   13.5781   -4.7119    0.0000 Cl  0  5
   11.0776   -8.4565    0.0000 O   0  5
    9.9576   -9.4543    0.0000 N   0  3
   10.2623  -10.9231    0.0000 O   0  0
    8.5353   -8.9835    0.0000 C   0  0
    8.0767   -7.5553    0.0000 O   0  0
    6.5895   -7.5678    0.0000 C   0  0
    6.1083   -8.9751    0.0000 C   0  0
    7.3187   -9.8610    0.0000 C   0  0
    5.7090   -6.3524    0.0000 C   0  0
    4.2161   -6.5063    0.0000 N   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9513   -6.4982    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 15 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
M  CHG  4   1   1   2  -1   3  -1   4   1
M  END
> <name>
CCI_2022

> <id>
32201

> <plate>
HYCPK24636

> <well>
B16

> <supplier_cmpd_name>
Furaltadone (hydrochloride)

> <ctcr_id>
7

> <supplier_cmpd_id>
HY-B1148

> <smiles>
[H+].[Cl-].[O-][N+](=O)c1oc(cc1)/C=N/N2CC(CN3CCOCC3)OC2=O

> <pd_targets>
{MAPK9,AMPC}

> <pathway_gtopdb>
{Enzyme,Kinase,Hydrolase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","JNK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{AKOS015915054,"Furaltadone hydrochloride","Furaltadone HCl",3759-92-0,3759920,"Furasol hydrochloride","Furaltadone (hydrochloride)","NF-902 hydrochloride","NF902 hydrochloride",3031-51-4,3031514,2818
-22-6,2818226,NF-260,NF260,"NSC 53270",C13H16N4O6.ClH,"CCRIS 1041",SR-0100083885,SR0100083885,T0896,S4203,Prestw-764}

> <pdid>
PD000285

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{45489813,9576185}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    9.1353   -8.2250    0.0000 O   0  0
    7.8326   -7.4814    0.0000 C   0  0
    7.8242   -5.9806    0.0000 C   0  0
    9.1193   -5.2238    0.0000 O   0  0
    6.5208   -5.2365    0.0000 C   0  0
    6.5125   -3.7357    0.0000 O   0  0
    5.2090   -2.9917    0.0000 C   0  0
    3.9139   -3.7485    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
32202

> <plate>
HYCPK24634

> <well>
B12

> <supplier_cmpd_name>
Glafenine

> <ctcr_id>
2546

> <supplier_cmpd_id>
HY-B1153

> <smiles>
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23

> <pd_targets>
{HPGD,CYP3A4,ALDH1A1,HSD17B10,KDM4E,MAPK1,AMPC,ABCB11,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Protease,"Cytochrome P450",Oxidoreductase,Eraser,Kinase,Hydrolase,"Primary active transporter","Cysteine protease","Cytochrome P450 family 3","Lysine demethy
lase","Protein Kinase","ATP-binding cassette","Cysteine protease CA clan","Cytochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase group","ABCB subfamily","Cysteine protease C1A fa
mily","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Prostaglandin synthases","CYP3 family","1.
14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System","Biosynthesis of specialized proresolving mediators (SPMs)
","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Metabolism of steroids","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll 
Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Biosynthesis of D-series resolvins","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Synthesis of bile aci
ds and bile salts","Biosynthesis of maresin-like SPMs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kina
ses","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CFTR}

> <broad_moa>
{"DeltaF508-CFTR Correctors"}

> <synonyms>
{glafenine,Glaphenine,3820-67-5,3820675,"3820 67 5",Glafenin,Glycerylaminophenaquine,Glaphenin,Glicafan,Glifanan,Glifan,Glafenina,Glafeninum,"2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoa
te","2,3Dihydroxypropyl 2((7chloroquinolin4yl)amino)benzoate",2,"3Dihydroxypropyl 2((7chloroquinolin4yl)",T0055,T0055L,1500996,Glafenine,"Glafenine Hydrochloride",GLAFENINE}

> <pdid>
PD001516

> <targets>
{Others}

> <classes>
{analgesic,Others}

> <pubchem_cids>
{3474}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0  2  0  0  0
   -6.3937    3.2007    0.0000 N   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5125    1.0724    0.0000 C   0  0
   -9.5692    0.0078    0.0000 C   0  0
   -9.1756   -1.4396    0.0000 C   0  0
   -7.7253   -1.8225    0.0000 C   0  0
   -6.6686   -0.7579    0.0000 C   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
  8 20  1  0
 20  4  1  0
 20 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
CCI_2022

> <id>
32203

> <plate>
HYCPK24645

> <well>
G19

> <supplier_cmpd_name>
Cephradine

> <ctcr_id>
4050

> <supplier_cmpd_id>
HY-B1156

> <smiles>
CC1=C(N2C(SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O

> <pd_targets>
{SLC15A2,SLC15A1,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,MAPT,KMT2A,MEN1,KDM4E,ALD,BLM}

> <pathway_gtopdb>
{Transporter,Enzyme,"Other cytosolic protein","Epigenetic regulator","Electrochemical transporter",Protease,Reader,Eraser,"SLC superfamily of solute carriers","Serine protease",Bromodomain,"Lysine dem
ethylase","SLC15 family of peptide transporters","Serine protease SE clan","Serine protease unclassified","Jumonji domain-containing","Serine protease S11 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Chromatin modifying enzymes","SLC15 family of peptide transporters","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Transport of small molecules","Neuronal System","SLC-mediated transmembrane transport","Transmission across Chemical Synapses","Transport of inorganic cations/anions and amino acids/oligopeptides","
Neurotransmitter receptors and postsynaptic signal transmission","Proton/oligopeptide cotransporters","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor activation events","Act
ivation of AMPK downstream of NMDARs","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR throug
h Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{Spectrum_001279,Spectrum001279,Spectrum-001279,"Spectrum 001279",Spectrum2_001234,Spectrum2001234,Spectrum2-001234,"Spectrum2 001234",Spectrum3_000334,Spectrum3000334,Spectrum3-000334,"Spectrum3 0003
34",Spectrum4_000271,Spectrum4000271,Spectrum4-000271,"Spectrum4 000271",Spectrum5_000673,Spectrum5000673,Spectrum5-000673,"Spectrum5 000673",BSPBio_001967,BSPBio001967,BSPBio-001967,"BSPBio 001967",K
BioGR_000762,KBioGR000762,KBioGR-000762,"KBioGR 000762",KBioSS_001759,KBioSS001759,KBioSS-001759,"KBioSS 001759",SPECTRUM1500168,SPBio_001108,SPBio001108,SPBio-001108,"SPBio 001108",CHEMBL3039443,SCHE
MBL16072830,KBio2_001759,KBio2001759,KBio2-001759,"KBio2 001759",KBio2_004327,KBio2004327,KBio2-004327,"KBio2 004327",KBio2_006895,KBio2006895,KBio2-006895,"KBio2 006895",KBio3_001187,KBio3001187,KBio
3-001187,"KBio3 001187",HMS1920,T0199,1500168,Cephradine,CEPHRADINE}

> <pdid>
PD002436

> <targets>
{Antibiotic,Bacterial,TOPK}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6710679}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14  7  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 16 17  1  0
 17  2  2  0
M  END
> <name>
CCI_2022

> <id>
32204

> <plate>
HYCPK24638

> <well>
H3

> <supplier_cmpd_name>
Trioxsalen

> <ctcr_id>
2961

> <supplier_cmpd_id>
HY-B1157

> <smiles>
Cc1oc2c(C)c3OC(=O)C=C(C)c3cc2c1

> <pd_targets>
{CYP3A4,KDM4E,ALDH1A1,MAPK1,CYP1A2,ADORA2A,HTR2C,MAOA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Cytochrome P450",Eraser,Oxidoreductase,Kinase,"Family A G protein-coupled receptor","Cytochrome P450 family 3","Lysine demethylase","Protein Kinase"
,"Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase group","Cytochrome P450 family 1A","Nucleotide-like r
eceptor (family A GPCR)","Monoamine receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 1A1","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Catecholamine turnover","CYP3 family","1.14.11.- Histone demethylases","CMGC: C
ontaining CDK",MAPK,GSK3,"CLK families","CYP1 family","Adenosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Signal Transduction","Metabolism of lipids","Biological oxidations","Innate Immune System","Infectious disease","Signaling by GPCR","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Leishmania infection","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Ethanol oxidation
","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Amine Oxidase reactions","Biosy
nthesis of maresins","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biogenic amines are
 oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated 
anti-inflammatory cytokines production","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{trioxsalen,3902-71-4,3902714,Trisoralen,Trioxysalen,Trimethylpsoralen,"4,5',8-Trimethylpsoralen","4,5',8Trimethylpsoralen","2',4,8-Trimethylpsoralen","2',4,8Trimethylpsoralen","2,5,9-Trimethyl-7H-fur
o(3,2-g)chromen-7-one","2,5,9Trimethyl7Hfuro(3,2g)chromen7one","Elder 8011",Trioxisaleno,Trioxysalene,Trioxysalenum,"4,5',8-Trimethylpsoralene","4,5',8Trimethylpsoralene",N,T4558,1500596,Prestw-709,Tr
ioxsalen,TRIOXSALEN}

> <pdid>
PD002100

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{melanizing agent,antipsoriatic,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5585}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
M  CHG  2  12   1  14  -1
M  END
> <name>
CCI_2022

> <id>
32205

> <plate>
HYCPK24641

> <well>
C9

> <supplier_cmpd_name>
Nitroxoline

> <ctcr_id>
10917

> <supplier_cmpd_id>
HY-B1159

> <smiles>
Oc1c2ncccc2c(cc1)[N+](=O)[O-]

> <pd_targets>
{HTT,PTGS2,BRD4,RORC,DNAB,RECA,TGR,ALOX12,ALD,MAPT,ALDH1A1,COMT,METAP2,CASP6,CTSB,KDM4E,HSP90AA1,APE1,LMNA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Other nuclear protein",Oxidoreductase,Reader,"Nuclear receptor",Transferase,Protease,Eraser,Brom
odomain,"Nuclear hormone receptor subfamily 1","Metallo protease","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1 group F","Metallo protease MG clan","Cysteine protease 
CD clan","Cysteine protease CA clan","Jumonji domain-containing","Metallo protease MH clan","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M24A subfamily","Cysteine protease
 C14 family","Cysteine protease C1A family","Metallo protease M18 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Catecholamine turnover","Peptidases and proteinases","Heat shock proteins",C
yclooxygenase,"Enzymatic bromodomain-containing proteins","1F. Retinoic acid-related orphans",Lipoxygenases,"MG: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","CA: Cysteine (C) Peptidases","1.
14.11.- Histone demethylases","Bromodomain kinase (BRDK) family","M24: Methionyl aminopeptidase","C14: Caspase","C1: Papain"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Neuronal System","Signal Transduction","Immune System","Cell Cycle","RNA Polymerase II Transcription","Metabolism of lipids","Infectious disease"
,"Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","Innate Immune System",Mitotic,"Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators 
(SPMs)","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Neurotransmitter clearance","GPCR downstream signalling","To
ll-like Receptor Cascades","Mitotic G2-G2/M phases","M Phase","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Potential therapeutics for SARS","Transcriptional regulation by 
RUNX3","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Dopamine clearance from the synaptic cleft","G alpha (i) signalling events","Transcriptional Regulation by TP53","Tra
fficking and processing of endosomal TLR","G2/M Transition","Mitotic Metaphase and Anaphase","Regulation of MECP2 expression and activity","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Respons
e and Cell Migration","Post NMDA receptor activation events","Enzymatic degradation of dopamine by COMT","Visual phototransduction","TP53 Regulates Transcription of Cell Death Genes","Centrosome matur
ation","Mitotic Anaphase","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","The phototransduction cascade","TP53 Regulates Transcription of Caspase Activators and Ca
spases","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembly",Inactivation,"recovery and regulation of the phototransduction cascad
e","Loss of Nlp from mitotic centrosomes","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{METAP2}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{NITROXOLINE,5-nitroquinolin-8-ol,5nitroquinolin8ol,4008-48-4,4008484,8-Hydroxy-5-nitroquinoline,8Hydroxy5nitroquinoline,5-Nitro-8-hydroxyquinoline,5Nitro8hydroxyquinoline,5-Nitro-8-quinolinol,5Nitro8
quinolinol,Nitroxolin,5-Nitrox,5Nitrox,Noxibiol,"8-Quinolinol, 5-nitro-","8Quinolinol, 5nitro",5-Nitroxine,5Nitroxine,5-Nitroks,5Nitroks,5-NOK,5NOK,Nibiol,Noxin,5-Nitro-8-oxyquinoline,5Nitro8oxyquinol
ine,Ni,T0400,Nitroxoline}

> <pdid>
PD000164

> <targets>
{Fe2+/Zn2+ ions,Antibiotic,Autophagy,Bacterial}

> <classes>
{Others,Anti-infection,Autophagy}

> <pubchem_cids>
{19910}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5800    0.0304    0.0000 C   0  0
   -1.2638   -2.2496    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
32206

> <plate>
HYCPK24634

> <well>
B14

> <supplier_cmpd_name>
Cyclandelate

> <ctcr_id>
5646

> <supplier_cmpd_id>
HY-B1170

> <smiles>
CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2

> <pd_targets>
{FTL,LMNA,ABCB11,CACNA2D1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Transporter,"Auxiliary transport protein","Primary active transporter","Calcium channel auxiliary subunit alpha2delta family","ATP-binding cassette","AB
CB subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Cell Cycle",Metabolism,"Membrane Trafficking",Mitotic,"Metabolism of lipids","trans-Golgi Network Vesicle Budding","M Phase","Metabolism of steroids","Golgi Associated V
esicle Biogenesis","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Mitotic Anaphase","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","Synthesis of bi
le acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{cyclandelate,456-59-7,456597,Cyclospasmol,Cyclolyt,Cyclomandol,Ciclospasmol,Spasmocyclon,Spasmocyclone,Capilan,Clandilon,Dilatan,Perebral,Saiclate,Sancyclan,Sepyron,Spasmione,Arto-espasmol,Artoespasm
ol,"3,3,5-Trimethylcyclohexyl mandelate","3,3,5Trimethylcyclohexyl mandelate",Ciclandelato,3,5,5-Tr,5Tr,T0504,S4189,Cyclandelate}

> <pdid>
PD000631

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2893}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
32207

> <plate>
HYCPK24633

> <well>
K18

> <supplier_cmpd_name>
Cotinine

> <ctcr_id>
61

> <supplier_cmpd_id>
HY-B1178

> <smiles>
CN1[C@@H](CCC1=O)c2cccnc2

> <pd_targets>
{KMT2A,MEN1,KDM4E,NPSR1,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor","Ion channel",Reader,Eraser,"Family A G protein-coupled receptor","Ligand-gated ion channel",Bromodomain,"Lysine demethylase","Peptide receptor (family A GP
CR)","Nicotinic acetylcholine receptor","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor alpha subunit","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Neuropeptide S receptor"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"nicotine metabolite"}

> <synonyms>
{cotinine,(-)-Cotinine,486-56-6,(S)-Cotinine,Cotinina,Cotininum,(5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one,(S)-(-)-Cotinine,"Cotinine (-)",(S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one,"2-Pyrrolid
inone, 1-methyl-5-(3-pyridinyl)-, (5S)-",UNII-K5161X06LL,(S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone,MFCD00077696,"NIH 10498","Nicotine related compound c",CHEBI:68641,(S)-1-Methyl-5-(3-pyridyl)-2-py
rrolidinone,(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one,K5161X06LL,S(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidone,(5S)-1-methyl-5-(3-pyridyl)pyrrolidin-2-one,DSSTox_CID_27576,DSSTox_RID_82428,DSSTox_GSID_
47576,BRD4010,BRD-4010,"Cotinine (INN)",SMR000449278,"Cotininum (INN-Latin)",SR-01000075768,"Cotinina (INN-Spanish)","CCRIS 7625","HSDB 7805",NCGC00093739-04,(5S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidin
one,CAS-486-56-6,Prestwick_134,"EINECS 207-634-9","BRN 0083099",Spectrum_001984,"Nicotine EP Impurity C",Prestwick0_000082,Prestwick1_000082,Prestwick2_000082,Prestwick3_000082,Spectrum3_000700,Spectr
um4_001793,Spectrum5_000465,bmse000577,"(-)-Cotinine, 98",Lopac0_000285,SCHEMBL49060,BSPBio_000004,BSPBio_002459,KBioGR_002368,KBioSS_002550,"5-24-02-00504 (Beilstein Handbook Reference)",MLS000758262
,MLS001423950,DivK1c_000861,SPECTRUM1500208,SPBio_001943,"(-)-Cotinine, >=98",BPBio1_000006,CHEMBL578211,MEGxp0_001870,DTXSID1047576,ACon1_000202,KBio1_000861,KBio2_002541,KBio2_005109,KBio2_007677,KB
io3_001679,NINDS_000861,"US8609708, 91 Cotinine",HMS1568A06,HMS1920A14,HMS2051A15,HMS2091G22,HMS2095A06,HMS2232F15,HMS3260J12,Pharmakon1600-01500208,ZINC402766,"(-)-Cotinine, analytical standard",HY-B
1178,Tox21_111219,Tox21_300615,Tox21_500285,4205AE,BBL102262,BDBM50370573,NSC756704,s9339,STL556061,AKOS007930814,Tox21_111219_1,"(-)-Cotinine 1.0 mg/ml in Methanol",CCG-100799,CS-4787,LP00285,MCULE-8
421169764,NC00049,NSC-756704,PB32127,SB10317,SDCCGMLS-0066565.P001,SDCCGSBI-0050273.P004,IDI1_000861,NCGC00093739-08,NCGC00093739-13,NCGC00093739-20,NCGC00254396-01,NCGC00260970-01,AS-50387,ST057157,S
BI-0050273.P003,AM20061246,B7277,EU-0100285,"(-)-Cotinine 100 microg/mL in Acetonitrile","C 5923",Q-1537,AB00053721_08,(5S)-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one,A827581,Q421177,(S)-(-)-1-Methyl-5-
(3-pyridyl)-2-pyrrolidinone,SR-01000075768-1,SR-01000075768-5,SR-01000075768-6,BRD-K94144010-001-04-8,BRD-K94144010-001-05-5,BRD-K94144010-001-09-7,"(-)-Cotinine solution, drug standard, 1.0 mg/mL in 
methanol","2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (S)- (9CI)","(5S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one ((-)-Cotinine)",T1202,SAM001247007,1500208,CPD000449278,COTININE}

> <pdid>
PD002405

> <targets>
{Endogenous Metabolite}

> <classes>
{antidepressant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{854019}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.4605   -3.5057    0.0000 C   0  0
    2.5955   -3.0038    0.0000 C   0  0
    2.5978   -1.5030    0.0000 C   0  0
    2.7019   -0.0432    0.0000 N   0  0
    4.1696    0.2662    0.0000 C   0  0
    4.7820    1.6355    0.0000 O   0  0
    4.9175   -1.0340    0.0000 N   0  0
    6.4090   -1.1933    0.0000 C   0  0
    3.9119   -2.1471    0.0000 C   0  0
    4.1010   -3.1291    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32208

> <plate>
HYCPK24633

> <well>
K16

> <supplier_cmpd_name>
Mephenytoin

> <ctcr_id>
4381

> <supplier_cmpd_id>
HY-B1184

> <smiles>
CCC1(NC(=O)N(C)C1=O)c2ccccc2

> <pd_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,NR1I2,TSHR}

> <pathway_gtopdb>
{"Ion channel","Transcription factor","Voltage-gated ion channel","Nuclear receptor","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I
","Nuclear hormone receptor subfamily 1 group I member 2","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Nuclear hormone receptors","Voltage-gated sodium channels","1I. Vitamin D receptor-like receptors","G protein-coupled receptors","Glycoprotein h
ormone receptors"}

> <pathway_reactome>
{"Developmental Biology","Metabolism of proteins","Nervous system development","Post-translational protein modification","Axon guidance",SUMOylation,"L1CAM interactions","SUMO E3 ligases SUMOylate tar
get proteins","Interaction between L1 and Ankyrins","SUMOylation of intracellular receptors",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflamm
atory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{SCN5A}

> <broad_moa>
{"hydantoin antiepileptic"}

> <synonyms>
{MEPHENYTOIN,Methoin,Mesantoin,Methylphenetoin,Phenantoin,50-12-4,50124,Epiazin,"Methyl hydantoin",Fenantoin,Sedantoin,Sedantoinal,Triantoin,Insulton,Metydan,Sacerno,Epilan,Mesontoin,"5-ethyl-3-methyl
-5-phenylimidazolidine-2,4-dione","5ethyl3methyl5phenylimidazolidine2,4dione",Phenylethylmethy,Prestw-1108,Mephenytoin}

> <pdid>
PD000886

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{4060}

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 S   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 S   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <name>
CCI_2022

> <id>
32209

> <plate>
HYCPK24636

> <well>
N5

> <supplier_cmpd_name>
Dixanthogen

> <ctcr_id>
13312

> <supplier_cmpd_id>
HY-B1186

> <smiles>
CCOC(=S)SSC(=S)OCC

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Dixanthogen,502-55-6,502556,Auligen,Aulinogen,Scabicidol,Bexide,Bisethylxanthogen,Xantoscabin,Galasan,Herbisan,Lenisarin,Silfasan,Dixan,"K Preparation","Preparation K",BIS(ETHYLXANTHOGEN),"Diethyl di
xanthogen","Diethyl xanthogenate",Skabilan,Diethyl,T1268}

> <pdid>
PD000821

> <targets>
{Others,Parasite}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{10404}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
CCI_2022

> <id>
32210

> <plate>
HYCPK24641

> <well>
K7

> <supplier_cmpd_name>
Meglutol

> <ctcr_id>
13466

> <supplier_cmpd_id>
HY-B1189

> <smiles>
CC(O)(CC(=O)O)CC(=O)O

> <pd_targets>
{HMGCR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{MEGLUTOL,"3-Hydroxy-3-methylglutaric acid","3Hydroxy3methylglutaric acid",503-49-1,503491,"3-Hydroxy-3-methylpentanedioic acid","3Hydroxy3methylpentanedioic acid","Dicrotalic acid",Lipoglutaren,"Medr
oglutaric acid","Pentanedioic acid, 3-hydroxy-3-methyl-","Pentanedioic acid, 3hydroxy3methyl",HMGA,"beta-Hydroxy-beta-methylglutaric acid","betaHydroxybetamethylglutaric acid",3-hydroxy-3-methy,3hydro
xy3methy,T1664,Meglutol}

> <pdid>
PD000154

> <targets>
{HMG-CoA reductase,Autophagy,Endogenous Metabolite,HMG-CoA Reductase (HMGCR)}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1662}

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 O   0  0
  -12.9977    2.9881    0.0000 C   0  0
  -12.9972    1.4881    0.0000 C   0  0
  -14.2960    0.7377    0.0000 C   0  0
  -15.5953    1.4872    0.0000 C   0  0
  -15.5958    2.9872    0.0000 C   0  0
  -14.2970    3.7377    0.0000 C   0  0
  -11.6978    5.2398    0.0000 C   0  0
  -10.3985    5.9894    0.0000 C   0  0
  -10.3981    7.4894    0.0000 C   0  0
  -11.6969    8.2398    0.0000 C   0  0
  -12.9961    7.4902    0.0000 C   0  0
  -12.9966    5.9902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
32211

> <plate>
HYCPK24637

> <well>
J14

> <supplier_cmpd_name>
Terfenadine

> <ctcr_id>
6764

> <supplier_cmpd_id>
HY-B1193

> <smiles>
CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4

> <pd_targets>
{KCNH2,CYP3A4,MAPT,RORC,CHRM1,GMNN,FTL,CYP2J2,HRH1,PMP22,BLM,HTT,THPO,GAA,ADRA1A,ADRA1B,ADRA1D,LMNA,KMT2A,MEN1,NPSR1,ABCB1,KCNH1,LUXR,NFO,ABCB1A,DRD3,HTR2A,HTR2B,HTR2C,SCN5A,CACNA1C,MTOR,ADRA2C,SLC6A2
,ABCB1B,CCR5,SLC6A3,CACNA1D,CACNA1F,CACNA1S,DRD2,TACR2,EGFR,FYN,HTR6,CHRM3,CHRM5,CHRM4,CHRM2,CYP1A2,CYP2D6,CYP2C19,HIF1A,LEF,XBP1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Unclassified protein","Other nuclear protein","Epigenetic regulator",Transporter,"Voltage-gated ion channel"
,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Hydrolase,Reader,"Primary active transporter",Kinase,"Electrochemical transporter",Protease,"Potassium channels","Cytochrome
 P450 family 3","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)",Bromodomain,"Peptide receptor (family A GPCR)","ATP-binding cassette","Voltage-gated sodium channel","V
oltage-gated calcium channel","Protein Kinase","SLC superfamily of solute carriers","Cytochrome P450 family 1","Cytochrome P450 family 2","Metallo protease","Voltage-gated potassium channel","Cytochro
me P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Short peptide receptor (family A GPCR)","ABCB subfamily","Atypical protein kinase group","SLC06 neurotransmitter
 transporter family","Chemokine receptor","TK protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 3A4
","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Histamine receptor","Adrenergic receptor","Neuropeptide receptor","Dopamine receptor","Serotonin receptor","Atypical
 protein kinase PIKK family","CC chemokine receptor","Neurokinin receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytoc
hrome P450 2C19","Metallo protease M34 family","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,Transporters,"Voltage-gated ion channels","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","3.2.1.- Glycosidases","ATP-binding cassette tra
nsporter family","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Catalytic receptors","Potassium channels","CYP3 family","1F. Retinoic acid-related orphans","Acetylcholine receptors (musc
arinic)","CYP2 family: drug metabolising subset","Histamine receptors","Neuropeptide S receptor","ABCB subfamily",Adrenoceptors,"Dopamine receptors","5-Hydroxytryptamine receptors","Voltage-gated sodi
um channels","Voltage-gated calcium channels",Atypical,"SLC6 neurotransmitter transporter family","Chemokine receptors","Tachykinin receptors","Receptor kinases","CYP1 family","Voltage-gated potassium
 channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","TK: Tyrosine kinase","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyr
osine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Neuronal System","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Vesicle-mediated transport","Developmental Biology","DNA Repair",Hemostasis,Dis
ease,"Cellular responses to external stimuli","Cardiac conduction","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR",Mitotic,"Membran
e Trafficking","Biological oxidations","Nervous system development","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Diseases of metabolism","Infectious disease","Ab
acavir transport and metabolism","Potassium Channels","Disorders of transmembrane transporters","Cellular responses to stress","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","GPCR ligand binding","Mitotic G1 phase and G1/S transition","trans-Golgi Network 
Vesicle Budding","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Disease
s of carbohydrate metabolism","M Phase","Leishmania infection","Abacavir transmembrane transport","Voltage gated Potassium channels","Axon guidance","SLC transporter disorders","HIV Infection","GPCR d
ownstream signalling","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional
 regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","L1CAM interactio
ns","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","HIV Life Cycle","Defective SLC6A3 causes Parkinsonism-dystonia 
infantile (PKDYS)","G alpha (q) signalling events","Host Interactions of HIV factors","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins"
,"Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Activation of the pre-replicative complex","Fa
tty acids","HDR through Homologous Recombination (HRR)","Regulation of MECP2 expression and activity","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Anti-inflammatory response favouring 
Leishmania parasite infection","Interaction between L1 and Ankyrins","NCAM1 interactions","Regulation of TP53 Activity","Early Phase of HIV Life Cycle","Peptide ligand-binding receptors","Gastrin-CREB
 signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis",Xenobiotics,"Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Muscari
nic acetylcholine receptors","Histamine receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production",Adrenocepto
rs,"Dopamine receptors","Serotonin receptors","Regulation of TP53 Expression and Degradation","Binding and entry of HIV virion","Tachykinin receptors bind tachykinins","EGFR Transactivation by Gastrin
","Nef and signal transduction","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of N
uclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Metabolism of proteins","Unfolded Protein Response (UPR)","ATF6 (ATF6-alpha) activates chaperones","ATF6 (ATF6-alpha) activates chap
erone genes"}

> <broad_targets>
{HRH1,KCNH1,KCNH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{terfenadine,50679-08-8,50679088,Seldane,Ternadin,Triludan,Teldane,Allerplus,Teldanex,Aldaban,Terdin,Terfenadina,"RMI 9918",RMI-9918,RMI9918,MDL-9918,MDL9918,MFCD00079622,CHEMBL17157,MLS000028499,CHEB
I:9453,Cyater,Terfen,NCGC00016064-04,NCGC0001606404,NCGC00016064-06,NCGC0001606406,Terfenadinum,SMR,T1266,1503708,Prestw-138,Terfenadine,TERFENADINE}

> <pdid>
PD000887

> <targets>
{Apoptosis,Caspase,Histamine Receptor,Na+/Ca2+ Exchanger,Potassium Channel}

> <classes>
{H1 antihistamine,nonsedating,Apoptosis,GPCR/G Protein,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5405}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.7135    2.7169    0.0000 Cl  0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.8444    3.9150    0.0000 C   0  0
   -2.3400    5.3223    0.0000 C   0  0
   -3.3105    6.4661    0.0000 C   0  0
   -4.7863    6.1975    0.0000 C   0  0
   -5.2915    4.7851    0.0000 C   0  0
   -4.3210    3.6414    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
32212

> <plate>
HYCPK24646

> <well>
E16

> <supplier_cmpd_name>
Tetramisole (hydrochloride)

> <ctcr_id>
10984

> <supplier_cmpd_id>
HY-B1194

> <smiles>
Cl.C1CN2CC(N=C2S1)c1ccccc1

> <pd_targets>
{ALPL,BLM,FTL,ALPI,CHRNA3,ALPG,UNC-38,UNC-63,LEV-1,UNC-29,LMNA,AMPC,PMP22,NFO,ALDH1A1,NS1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Phosphatase,"Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit","Other nuclear protein",Hydrolas
e,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Metabolism of proteins","DNA Repair","Vesicle-mediated transport",Metabolism,"Neuronal System","Post-translational protein modification","DNA Double-Strand Break Repair","Membrane Trafficking","Meta
bolism of lipids","Transmission across Chemical Synapses","Post-translational modification: synthesis of GPI-anchored proteins","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Phosph
olipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis"
,"Glycerophospholipid biosynthesis","Acetylcholine binding and downstream events","HDR through Homologous Recombination (HRR)","Synthesis of PA","Postsynaptic nicotinic acetylcholine receptors","Homol
ogous DNA Pairing and Strand Exchange","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Cell Cycle","Develop
mental Biology",Mitotic,"Nervous system development","Biological oxidations","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Mito
tic Metaphase and Anaphase","Ethanol oxidation","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALPPL2,CHRNA3}

> <broad_moa>
{immunostimulant}

> <synonyms>
{"Ergamisol hydrochloride","Tetramisol hydrochloride",Prestwick_854,Prestwick854,Prestwick-854,"Prestwick 854","Tetramisole hydrochloride",5086-74-8,5086748,"5086 74 8",Anthelvet,"Tetramisole HCl",Cit
arin,Concurat,"Tetramisole (hydrochloride)",Ascarotrat,Nilverom,Ripercol,Nilverm,"Pig Worme",T0944,T0494,"Levamisole hydrochloride"}

> <pdid>
PD009109

> <targets>
{SDH,Antibiotic,Parasite,Phosphatase}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68628}

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
   16.8982   -0.7232    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 16 20  1  0
 20 21  2  0
 21 13  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
32213

> <plate>
HYCPK24636

> <well>
N13

> <supplier_cmpd_name>
Piperonyl butoxide

> <ctcr_id>
10902

> <supplier_cmpd_id>
HY-B1198

> <smiles>
CCCCOCCOCCOCc1cc2c(OCO2)cc1CCC

> <pd_targets>
{CYP3A4,ALDH1A1,TSHR,8229807,8230507,8230508,8230819,8230924,8230937,8230957,8231029,8231511,8232310,8232678,8232915,8233619,8233620,8233621,8233823,8234154,8234407,8234408,8234840,8235475,8236087,823
6088,8236100,8236974,8237447,8237618,8237795,8238085,8238086,8238343,8238380,8238404,8239920,8240195}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormo
ne receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Biological oxidations","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Leishman
ia infection","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infe
ction","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"PIPERONYL BUTOXIDE",51-03-6,51036,Butacide,Piperonylbutoxide,Butocide,"Ethanol butoxide","Pyrenone 606","5-((2-(2-Butoxyethoxy)ethoxy)methyl)-6-propylbenzo(d)(1,3)dioxole","5((2(2Butoxyethoxy)ethoxy
)methyl)6propylbenzo(d)(1,3)dioxole","Butyl carbitol 6-propylpiperonyl ether","Butyl carbitol 6propylpiperonyl ether","6-Propylpiperonyl butyl d","6Propylpiperonyl butyl d",T0727,"Piperonyl butoxide"}

> <pdid>
PD001237

> <targets>
{MFOs,Parasite}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{5794}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987   -1.8751    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2494    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
32214

> <plate>
HYCPK24640

> <well>
K10

> <supplier_cmpd_name>
Pralidoxime (chloride)

> <ctcr_id>
16096

> <supplier_cmpd_id>
HY-B1200

> <smiles>
[Cl-].C[n+]1ccccc1\C=N\O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-PAM chloride",HY-B1200,"Pralidoxime (chloride)","Pralidoxime (chloride)"}

> <pdid>
PD010052

> <targets>
{AChE}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
M  END
> <name>
CCI_2022

> <id>
32215

> <plate>
HYCPK24634

> <well>
B16

> <supplier_cmpd_name>
Tiratricol

> <ctcr_id>
4909

> <supplier_cmpd_id>
HY-B1201

> <smiles>
OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1

> <pd_targets>
{THRB,THRA,LMNA,HIF1A,PCNA,HSD17B10,CYP2C9,HPGD,POLB,CYP1A2,SMN1,SLCO1C1,SLC10A1,AR}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Epigenetic regulator",Transporter,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Reader,"Electrochemical transporter","Nuclear hormone rece
ptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Nuclear ho
rmone receptor subfamily 1 group A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Tudor domain","SLC21/SLCO family of organic anion transporting polypeptides","SLC10 family of sodium-bile a
cid co-transporters","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2C9
","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","1A. Thyroid hormone receptors","CYP2 family: drug metabolising
 subset","Prostaglandin synthases","CYP1 family","SLCO family of organic anion transporting polypeptides","SLC10 family of sodium-bile acid co-transporters","Steroid hormone receptors","3C. 3-Ketoster
oid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Cell Cycle","Cellular responses to external stimuli",Metabolism,"DNA Repair","Metabolism of RNA","Transport of small molecules","Gene expression (Transcription)","Post-trans
lational protein modification",Mitotic,"Cellular responses to stress","Chromosome Maintenance","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","Base Excision
 Repair","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","RNA Polymerase II Transcription",SUMOylation,"M Phase","Cellular response to hypoxia","Telomere Maintenance","Branched-c
hain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","snRNP Assembly","Transport o
f vitamins",nucleosides,"and related molecules","Metabolism of steroids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Oxygen-dependent 
proline hydroxylation of Hypoxia-inducible Factor Alpha","Extension of Telomeres","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the mult
iple-nucleotide patch replacement pathway","Transport of organic anions","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","Mitotic An
aphase","Telomere C-strand (Lagging Strand) Synthesis",Xenobiotics,"Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Recycling of bile acids and salts","RUNX2 regu
lates bone development","Nuclear Envelope (NE) Reassembly","Processive synthesis on the C-strand of the telomere","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",
"RUNX2 regulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation","Removal of the Flap Intermediate from the C-strand"}

> <broad_targets>
{THRA,THRB}

> <broad_moa>
{"thyroid hormone stimulant"}

> <synonyms>
{Tiratricol,51-24-1,51241,Triac,"3,3',5-TRIIODOTHYROACETIC ACID","3,3',5TRIIODOTHYROACETIC ACID","Triiodothyroacetic acid","2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid","2(4(4hydroxy3i
odophenoxy)3,5diiodophenyl)acetic acid",UNII-29OQ9EU4R1,UNII29OQ9EU4R1,"Tiratricol (INN)","3',3,5-Triiodothyroacetic acid","3',3,5Triiodothyroacetic acid",CHEMBL41632,29OQ9EU4R1,Triacan,T1604,s4185,Pr
estw-202,"Tiratricol, 3,3',5-triiodothyroacetic acid"}

> <pdid>
PD000215

> <targets>
{Thyroid Hormone Receptor}

> <classes>
{Others}

> <pubchem_cids>
{5803}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14  7  2  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
32216

> <plate>
HYCPK24634

> <well>
B18

> <supplier_cmpd_name>
Etofylline

> <ctcr_id>
745

> <supplier_cmpd_id>
HY-B1209

> <smiles>
CN1C(=O)N(C)c2ncn(CCO)c2C1=O

> <pd_targets>
{AMPC,LMNA,ADORA2B}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine rece
ptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADORA1}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{ETOFYLLINE,519-37-9,519379,7-(2-Hydroxyethyl)theophylline,7(2Hydroxyethyl)theophylline,Aethophyllinum,Oxyphylline,Cordalin,Ascorphylline,Dilaphyllin,Oxytheonyl,Oxyethyltheophylline,Frekaphyllin,Skler
odormal,Soluphylline,Bio-phylline,Biophylline,"Phyllocormin N",Corophyllin-N,CorophyllinN,T0829,2300357,Prestw-172,Etofylline,7-HYDROXYETHYLTHEOPHYLLINE}

> <pdid>
PD000042

> <targets>
{Others}

> <classes>
{bronchodilator,PDE inhibitor,vasodilator,Others}

> <pubchem_cids>
{1892}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
32217

> <plate>
HYCPK24636

> <well>
O10

> <supplier_cmpd_name>
Pipemidic acid

> <ctcr_id>
4953

> <supplier_cmpd_id>
HY-B1210

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cnc(nc12)N3CCNCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"8-ethyl-5-keto-2-piperazin-4-ium-1-yl-pyrido(2,3-d)pyrimidine-6-carboxylate","8ethyl5keto2piperazin4ium1ylpyrido(2,3d)pyrimidine6carboxylate",BPBio1_000786,BPBio1000786,BPBio1-000786,"BPBio1 000786"
,"pipemidic acid",51940-44-4,51940444,"Acido pipemidico","Acide pipemidique","Acidum pipemidicum",UNII-LT12J5HVR8,UNIILT12J5HVR8,LT12J5HVR8,MLS000028608,Deblaston,Pipedac,T0396,1502024,Prestw-897,"Pip
emidic acid","PIPEMIDIC ACID"}

> <pdid>
PD001425

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{6921791,4831}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  1  0
 10 11  2  0
  8 12  1  0
M  END
> <name>
CCI_2022

> <id>
32218

> <plate>
HYCPK24636

> <well>
K14

> <supplier_cmpd_name>
Dehydroacetic acid

> <ctcr_id>
12092

> <supplier_cmpd_id>
HY-B1211

> <smiles>
CC(=O)C1C(=O)OC(=CC1=O)C

> <pd_targets>
{ALOX5}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-serie
s resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DEHYDROACETIC ACID",520-45-6,520456,"3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione","3Acetyl6methyl2Hpyran2,4(3H)dione",Methylacetopyronone,"2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-","2HPyran2,4(3H)dio
ne, 3acetyl6methyl","Biocide 470F","Acetic acid, dehydro-","Acetic acid, dehydro","3-acetyl-6-methylpyran-2,4-dione","3acetyl6methylpyran2,4dione",3-Acetyl-6-methyl-2,3Acetyl6methyl2,4,T0899,"Dehydroa
cetic acid"}

> <pdid>
PD002514

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{122903}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
32219

> <plate>
HYCPK24636

> <well>
A14

> <supplier_cmpd_name>
Broxyquinoline

> <ctcr_id>
3676

> <supplier_cmpd_id>
HY-B1212

> <smiles>
Oc1c(Br)cc(Br)c2cccnc12

> <pd_targets>
{CYP1A2,LMNA,HIF1A,RORC,ALOX15,COMT,HDAC8,HDAC7,MAPT,KMT2A,MEN1,HPGD,TP53,OPRK1,BOTA,HDAC2,HDAC5,CA15,KDM4E,HTT,HSP90AA1,APE1,HDAC9,ALDH1A1,CYP3A4,APP,TGR,FFP,ALOX12,MAPK1,HDAC4,ALOX5,ALOX15B,ALD,SKA,
NR1I2,STAT6,MAPK14,ACE,AMPC,HSD17B10,MAPK3,ERBB2,PAX8,ADORA3,EGFR,LCK,FYN}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450",Protease,"Nuclear receptor",Oxidore
ductase,Transferase,Eraser,Reader,"Family A G protein-coupled receptor",Lyase,Kinase,"Cytochrome P450 family 1","Cysteine protease","Nuclear hormone receptor subfamily 1","Histone deacetylase",Bromodo
main,"Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1A","Cysteine protease CA clan","Nuclear hormone rec
eptor subfamily 1 group F","HDAC class I","HDAC class IIa","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Metallo protease MH clan","Cytochrome P450 
family 3A","CMGC protein kinase group","Cytochrome P450 1A1","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Opioid receptor","Metallo protease M27 family","Met
allo protease M18 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group 
I member 2",Hydrolase,"Small molecule receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Metallo protease M2 family","Tyrosine protein kinase EGFR family",
"Adenosine receptor","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Catecholamine turnover","Chromatin modifying enzymes","G protein-coupled receptors","Hea
t shock proteins","Kinases (EC 2.7.x.x)","CYP1 family","1F. Retinoic acid-related orphans",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","Prostaglandin synthases","Opioid receptors","1.14.11.- 
Histone demethylases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","1I. Vitamin D receptor-like receptors","Transcrip
tion factors","Peptidases and proteinases","Catalytic receptors","STAT transcription factors","MA: Metallo (M) Peptidases","Receptor kinases","Adenosine receptors","M2: Angiotensin-converting  (ACE an
d ACE2)","TK: Tyrosine kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System",Disease,"Immune System","Biological oxidations",Mitotic,"Cellular responses to str
ess","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Cell Cycle Che
ckpoints","Infectious disease","Innate Immune System","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Generic Transcription Pathway","Biosynthesis of specialized p
roresolving mediators (SPMs)","Neurotransmitter clearance","Signaling by NOTCH1 in Cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and a
ctions of bacterial toxins","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Dopamine clearance from the synaptic cleft","Signaling by NOTCH1 HD+PEST Domain Mutants 
in Cancer","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Neurotoxicity of 
clostridium toxins","Transcriptional Regulation by TP53","G2/M Transition","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2",Xenobiotics,"Mitotic Anaphase
","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Enzymatic degradation of dopamine by COMT","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Post NMDA re
ceptor activation events","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MECP2 regulates neuronal receptors and channels","Toxicity of botulinum toxin type A (botA)","Reg
ulation of TP53 Activity","Regulation of MECP2 expression and activity","Centrosome maturation","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","RUNX2 regulates bone developmen
t","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Separation of Sister Chromatids","Ac
tivation of AMPK downstream of NMDARs","Stabilization of p53","Regulation of TP53 Activity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome",
"Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","RUNX2 regulates chondrocy
te maturation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP 
kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification","Fatty acid metabolism",SUMOylation,"Arachidonic acid metabolism","SUMO E3 ligases
 SUMOylate target proteins","Synthesis of 15-eicosatetraenoic acid derivatives","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Developmental Biology","S
ignal Transduction","Peptide hormone metabolism","Metabolism of amino acids and derivatives","Nervous system development","Signaling by GPCR","Cytosolic sensors of pathogen-associated DNA","Metabolism
 of Angiotensinogen to Angiotensins","Branched-chain amino acid catabolism","Axon guidance","GPCR ligand binding","GPCR downstream signalling","HIV Infection","STING mediated induction of host immune 
responses","Semaphorin interactions","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Host Interactions of HIV factors","STAT6-mediated induction of chemokines","Sema4D in semap
horin signaling","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D induced cell migrat
ion and growth-cone collapse","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signa
l transduction","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{antiseptic}

> <synonyms>
{broxyquinoline,"5,7-Dibromoquinolin-8-ol","5,7Dibromoquinolin8ol",521-74-4,521744,"5,7-Dibromo-8-hydroxyquinoline","5,7Dibromo8hydroxyquinoline","5,7-Dibromo-8-quinolinol","5,7Dibromo8quinolinol",Bro
xyquinolin,Dibromoxin,Dibromoxine,Dibromoxyquinoline,Broxiquinoline,Dibromoquin,Fenilor,Broxykinolin,Dibromoksin,Paramiba,Brod,1500623,BROXYQUINOLINE}

> <pdid>
PD000622

> <targets>
{Parasite}

> <classes>
{antiinfectant,disinfectant,Anti-infection}

> <pubchem_cids>
{2453}

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 Br  0  0
    1.2761   -0.7669    0.0000 C   0  0
    1.2773   -2.2669    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  3
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
M  CHG  2   7   1   9  -1
M  END
> <name>
CCI_2022

> <id>
32220

> <plate>
HYCPK24636

> <well>
G14

> <supplier_cmpd_name>
Bronopol

> <ctcr_id>
14522

> <supplier_cmpd_id>
HY-B1217

> <smiles>
OCC(Br)(CO)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BNPD,BNPK,HY-B1217,Bronopol,Bronopol}

> <pdid>
PD000877

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
CCI_2022

> <id>
32221

> <plate>
HYCPK24643

> <well>
J21

> <supplier_cmpd_name>
Flufenamic acid

> <ctcr_id>
2871

> <supplier_cmpd_id>
HY-B1221

> <smiles>
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{AKR1B10,PTGS2,PTGS1,TRPM4,LMNA,HIF1A,KMT2A,MEN1,AKR1C3,AKR1C2,AKR1C1,AKR1B1,RORC,FTL,HPGD,MPO,AR,TTR,TSHR,CYP1A2,MAPT,FABP2,CYP2C9,ALD,TRPM2,KCNT2,NAPRT,TRPA1,KCNK2,TEAD4,TRPC6,PKD2L1,GJA3,GJC2,GJA8,
GJA9,GJA10,PANX1,PANX2,PANX3,ANO1,GJE1,GJB7,GJB2,GJB6,GJC3,TRPC5,GJB4,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5,GJD4,GJA1,GJC1,TRPM5,PPARA,PPARG}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Other nuclear protein","Transcription factor","Epigenetic regulator","Unclassified protein","Secreted protein","Membrane receptor","Other cytosolic protein","Auxiliary transport
 protein",Oxidoreductase,"Voltage-gated ion channel",Reader,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450","Fatty acid binding protein family",Ligase,"Other ion channel","T
ransient receptor potential channel",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome
 P450 family 2","Potassium channels","Chloride channel","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C","Glycohormone receptor","Cytochrome P450 family 1A
","Cytochrome P450 family 2C","Two-pore domain potassium channel","Calcium-activated chloride channel","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F memb
er 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 1A1","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 
group C member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Other protein targets","Eicosanoid turnover","Voltage-gated ion channels","1.-.-.- Oxidoreductases","Nuclear hormone receptors",Transthyretin,"G protein-coupled rece
ptors","Cytochrome P450","Fatty acid-binding proteins","Other ion channels",Cyclooxygenase,"Transient Receptor Potential channels","Prostaglandin synthases","1F. Retinoic acid-related orphans","Steroi
d hormone receptors","Glycoprotein hormone receptors","CYP1 family","CYP2 family: drug metabolising subset","Potassium channels","Connexins and Pannexins","Chloride channels","1C. Peroxisome prolifera
tor-activated receptors","3C. 3-Ketosteroid receptors","Calcium- and sodium-activated potassium channels","Two P domain potassium channels","Calcium activated chloride channel"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Vesicle-mediated transport","Immune System","Signal Transduction",Di
sease,"Neuronal System","Developmental Biology","Metabolism of vitamins and cofactors","Metabolism of lipids","Ion channel transport",Mitotic,"Cellular responses to stress","RNA Polymerase II Transcri
ption","Membrane Trafficking","Innate Immune System","Signaling by GPCR","Infectious disease","Biological oxidations","Transmission across Chemical Synapses","Potassium Channels","Nervous system devel
opment","Transmission across Electrical Synapses","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Stimuli-sensing channels","M
 Phase","Cellular response to hypoxia","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","ROS and RNS production in phagocytes","GPCR downstream signalling
","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Triglyceride metabolism","Metabolism of water-soluble vitamins an
d cofactors","Tandem pore domain potassium channels","Axon guidance","Gap junction trafficking and regulation","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling path
ways","Electric Transmission Across Gap Junctions","Retinoid metabolism and transport","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","TRP channels","Mitotic Metaphase and Anaphase",
"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Transcriptional regulation by RUNX3","Golgi Associated
 Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Events associated with phagocytolytic activity of PMN cells","Transcriptional regulation by RUNX2","G alpha (i) signalling events","Leishmania 
parasite growth and survival","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Triglyceride catabolism","Nicotinate metabolism","TWIK related pota
ssium channel (TREK)","Netrin-1 signaling","Gap junction trafficking",Inflammasomes,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Biosynthesis of DPA
n-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","Synthesis of bile acids and bile salts","Pregnenolone biosynthesis","RUNX3 Regulates Immune Response and Cell Mig
ration","Biosynthesis of D-series resolvins","RUNX2 regulates bone development","Visual phototransduction","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Post NMDA r
eceptor activation events","Nicotinamide salvaging","RUNX3 regulates YAP1-mediated transcription","Role of second messengers in netrin-1 signaling","Gap junction assembly","The NLRP3 inflammasome","Ac
tivation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","RUNX2 regul
ates osteoblast differentiation","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Oligomerization of connexins into connexons","Transport of connexons to the plasma membrane","Initiation of Nuclear Envelop
e (NE) Reformation","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{AKR1C3,ANO1,AR,GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1,PANX1,PANX2,PANX3,PKD2L1,PTGS1,PTGS2,TRPC5,TRPM2,TRPM5}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{"flufenamic acid",530-78-9,530789,Arlef,"Fluphenamic acid",Nichisedan,Achless,"N-(3-Trifluoromethylphenyl)anthranilic acid","N(3Trifluoromethylphenyl)anthranilic acid",Flufacid,Fullsafe,Lanceat,Paraf
lu,Plostene,Tecramine,Parlef,Parlif,Surika,Flufenaminsaeure,T0858,1501015,Prestw-203,"Flufenamic acid","FLUFENAMIC ACID"}

> <pdid>
PD001503

> <targets>
{AMPK,Calcium Channel,Chloride Channel,COX,Parasite,Potassium Channel}

> <classes>
{analgesic,antiinflammatory,Anti-infection,Epigenetics,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{3371}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.4358    4.1102    0.0000 Cl  0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
 10 19  2  0
 19  6  1  0
M  END
> <name>
CCI_2022

> <id>
32222

> <plate>
HYCPK24637

> <well>
J16

> <supplier_cmpd_name>
Carprofen

> <ctcr_id>
4833

> <supplier_cmpd_id>
HY-B1227

> <smiles>
CC(C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1

> <pd_targets>
{PTGS2,PTGS1,MAPT,FAAH,C5,KMT2A,MEN1,AMPC,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Secreted protein","Epigenetic regulator",Transporter,Oxidoreductase,Hydrolase,Reader,"Primary active transporter",Bromodomain,"ATP-binding cassette","ABCC subfamily"
}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","Endocannabinoid turnover","ATP-binding cassette transporter family",Cyclooxygenase,"<i>N</i>-Acylethanolamine turnover","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Hemostasis,"Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Bio
synthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Response to elevated platelet c
ytosolic Ca2+","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","
Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Post NMDA receptor activation events","Peptide ligand-binding receptors","Activation of AMPK downstream of NMDARs
"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{53716-49-7,53716497,"2-(6-Chloro-9H-carbazol-2-yl)propanoic acid","2(6Chloro9Hcarbazol2yl)propanoic acid",Rimadyl,Imadyl,Ridamyl,Carprofene,Carprofeno,Carprofenum,"Carprofene (INN-French)","Carprofen
e (INNFrench)","Carprofenum (INN-Latin)","Carprofenum (INNLatin)","6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid","6Chloroalphamethyl9Hcarbazole2acetic acid","Carprofeno (INN-S","Carprofeno (INNS",
T1325,1502006,Prestw-1261,Carprofen,CARPROFEN}

> <pdid>
PD001437

> <targets>
{Autophagy,COX,FAAH}

> <classes>
{analgesic,antiinflammatory,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{2581}

$$$$
CCI_2022
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  END
> <name>
CCI_2022

> <id>
32223

> <plate>
HYCPK24634

> <well>
B20

> <supplier_cmpd_name>
Heptaminol (hydrochloride)

> <ctcr_id>
10936

> <supplier_cmpd_id>
HY-B1231

> <smiles>
Cl.CC(N)CCCC(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{vasoconstrictor}

> <synonyms>
{"Heptaminol hydrochloride",543-15-7,543157,"6-Amino-2-methyl-2-heptanol hydrochloride","6Amino2methyl2heptanol hydrochloride","Arcor tropfen","Heptaminol (hydrochloride)","2-HEPTANOL, 6-AMINO-2-METHY
L-, HYDROCHLORIDE","2HEPTANOL, 6AMINO2METHYL, HYDROCHLORIDE","6-amino-2-methylheptan-2-ol hydrochloride","6amino2methylheptan2ol hydrochloride",Cardiosintol,T0045}

> <pdid>
PD013342

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10969}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    3.8995    0.7492    0.0000 O   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4994   -0.7539    0.0000 C   0  0
    7.7969   -1.5066    0.0000 C   0  0
    7.7939   -3.0066    0.0000 C   0  0
    6.4933   -3.7539    0.0000 N   0  0
    5.1958   -3.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
32224

> <plate>
HYCPK24641

> <well>
A19

> <supplier_cmpd_name>
Metyrapone

> <ctcr_id>
5078

> <supplier_cmpd_id>
HY-B1232

> <smiles>
CC(C)(c1cccnc1)C(=O)c2cccnc2

> <pd_targets>
{CYP11B1,CYP3A4,CYP11B2,LMNA,CYP1A2,CAMC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 11","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 CAM family","Cytochrome P450 family 11B","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 11B1","Cytochrome P450 3A4","Cytochrome P450 11B2","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cytoch
rome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Endogenous sterols","Biosynthesis of maresins","Mitotic Anaphase",Xenobiotics,"Biosynthesis
 of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP11B1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{54-36-4,54364,"2-Methyl-1,2-di-3-pyridyl-1-propanone","2Methyl1,2di3pyridyl1propanone",Metopirone,Methopyrapone,Metopiron,Methapyrapone,Methopirapone,Methopyrinine,Methopyrone,Metyrapon,Methbipyranon
e,Metopyrone,Mepyrapone,Metroprione,Metapirone,Metapyron,Metirapona,Met,T0293,SAM002297829,Prestw-904,Metyrapone,CPD000059134}

> <pdid>
PD000227

> <targets>
{Autophagy,Cytochrome P450}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4174}

$$$$
CCI_2022
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <name>
CCI_2022

> <id>
32225

> <plate>
HYCPK24636

> <well>
G20

> <supplier_cmpd_name>
Acetohydroxamic acid

> <ctcr_id>
1297

> <supplier_cmpd_id>
HY-B1235

> <smiles>
CC(=O)NO

> <pd_targets>
{UREA,UREB,CA2,UREC,KDM4E,MMP12}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Lyase,Eraser,Protease,"Lysine demethylase","Metallo protease","Jumonji domain-containing","Metallo protease MAM clan","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Chromatin modifying enzymes","Peptidases and proteinases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Transport of small molecules","Extracellular matrix organization","O2/CO2 exchange in erythrocytes","Degradation of the extracellular matrix","Erythrocytes take up carbon dioxide and release oxygen"
,"Collagen degradation"}

> <broad_targets>
{MMP12}

> <broad_moa>
{"urease inhibitor"}

> <synonyms>
{N-Hydroxyacetamide,NHydroxyacetamide,546-88-3,546883,Lithostat,"Acetylhydroxamic acid","Methylhydroxamic acid","Acetic acid, oxime","Acetohydroximic acid",N-Acetylhydroxylamine,NAcetylhydroxylamine,"
Acetamide, N-hydroxy-","Acetamide, Nhydroxy",Acethydroxamsaeure,cetohyroxamic,T1592,1500103,"Acetohydroxamic acid","ACETOHYDROXAMIC ACID"}

> <pdid>
PD002490

> <targets>
{Bacterial}

> <classes>
{antbacterial,antiurolithic,urease inhibitor,Anti-infection}

> <pubchem_cids>
{1990}

$$$$
CCI_2022
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
   11.5023   -4.1328    0.0000 H   0  3
    9.0023   -4.1328    0.0000 Cl  0  5
    6.4851   -9.7648    0.0000 C   0  0
    6.4868   -8.2648    0.0000 C   0  0
    5.1884   -7.5121    0.0000 N   0  0
    3.8860   -8.2579    0.0000 C   0  0
    2.5891   -7.5042    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32226

> <plate>
HYCPK24640

> <well>
C8

> <supplier_cmpd_name>
Drofenine (hydrochloride)

> <ctcr_id>
1535

> <supplier_cmpd_id>
HY-B1239

> <smiles>
[H+].[Cl-].CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2

> <pd_targets>
{CYP3A4,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Cytochrome P450","Nuclear receptor","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 
group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","CYP3 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Bios
ynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate, chloride","2(diethylamino)ethyl 2cyclohexyl2phenylacetate, chloride",SBB057421,AKOS025116946,MCULE-1354012037,MCULE1354012037,AKOS026749932,"Drofe
nine hydrochloride",548-66-3,548663,Cyclovegantine,"Drofenine (hydrochloride)",Trasentine-A,TrasentineA,"Trasentin H",Hexah,T0713,1500999,Prestw-789,"DROFENINE HYDROCHLORIDE"}

> <pdid>
PD013257

> <targets>
{AChE}

> <classes>
{antispasmodic,Neuronal Signaling}

> <pubchem_cids>
{43833357,57515986,92806}

$$$$
CCI_2022
  SciTegic11012413012D

 38 38  0  0  0  0            999 V2000
    8.9915   -2.2566    0.0000 Br  0  5
  -22.1064   -3.6690    0.0000 C   0  0
  -20.8046   -2.9239    0.0000 C   0  0
  -19.5071   -3.6783    0.0000 C   0  0
  -18.2046   -2.9328    0.0000 C   0  0
  -16.9072   -3.6872    0.0000 C   0  0
  -15.6046   -2.9417    0.0000 C   0  0
  -14.3072   -3.6961    0.0000 C   0  0
  -13.0047   -2.9506    0.0000 C   0  0
  -11.7072   -3.7050    0.0000 C   0  0
  -10.4047   -2.9595    0.0000 C   0  0
   -9.1073   -3.7139    0.0000 C   0  0
   -7.8047   -2.9683    0.0000 C   0  0
   -6.5073   -3.7228    0.0000 C   0  0
   -5.2048   -2.9772    0.0000 C   0  0
   -3.9073   -3.7317    0.0000 C   0  0
   -2.6048   -2.9861    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  3
   -2.6089   -4.4863    0.0000 C   0  0
   -1.3125   -5.2406    0.0000 C   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 N   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 32 25  1  0
 23 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  CHG  2   1  -1  18   1
M  END
> <name>
CCI_2022

> <id>
32227

> <plate>
HYCPK24644

> <well>
M21

> <supplier_cmpd_name>
Thonzonium (bromide)

> <ctcr_id>
5700

> <supplier_cmpd_id>
HY-B1246

> <smiles>
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c2ncccn2

> <pd_targets>
{CYP2D6,CYP2C9,APAF1,UBE2N,CASP9,FFP,FTL,STK33,BCL2A1,RORC,LMNA,CYP1A2,NR1I2,DYRK1A,HSP90AA1,USP2,AMPC,ATP6V1C1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Other nuclear protein","Other cytosolic protein","Cytochrome P450",Aminoacyltransferase,Protease,Transferase,Kinase,"Nuclear receptor",Hydrolase,
"Cytochrome P450 family 2","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine prot
ease CD clan","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Cystein
e protease CA clan","Cytochrome P450 2D6","Cytochrome P450 2C9","Cysteine protease C14 family","CAMK protein kinase unique family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P
450 1A1","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase DYRK family","Cysteine protease C19 family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Cytochrome P450","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Heat shock proteins","F-type and V-type ATPas
es","CYP2 family: drug metabolising subset","CD: Cysteine (C) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","CYP1 family","1I. Vitamin D receptor
-like receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","V-type ATPase","C14: Caspase","CAMK-unique family","Dual-specificity tyrosine-(Y)-phosphorylation regula
ted kinase (DYRK) family","C19: Ubiquitin-specific protease","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Programmed Cell Death","Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Metabolism of proteins","Signal Transduction","Biological oxidations",A
poptosis,"Innate Immune System","Membrane Trafficking","RNA Polymerase II Transcription",Mitotic,"Post-translational protein modification","Signaling by Receptor Tyrosine Kinases","Phase I - Functiona
lization of compounds","Intrinsic Pathway for Apoptosis","Toll-like Receptor Cascades","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","M Phase",SUMOylation,"Mitotic G1 phase and
 G1/S transition","Mitotic G2-G2/M phases","Signaling by Insulin receptor","Cytochrome P450 - arranged by substrate type","Apoptotic factor-mediated response","Toll Like Receptor 4 (TLR4) Cascade","Go
lgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","G0 and Early G1","G2/M Transition","Transcription
al Regulation by TP53","Insulin receptor recycling",Xenobiotics,"Cytochrome c-mediated apoptotic response","MyD88-independent TLR4 cascade","RUNX3 Regulates Immune Response and Cell Migration","Mitoti
c Anaphase","SUMOylation of intracellular receptors","Centrosome maturation","Regulation of TP53 Activity","CYP2E1 reactions","Formation of apoptosome","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear 
Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53
 Expression and Degradation","Regulation of the apoptosome activity","IKK complex recruitment mediated by RIP1","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes"
,"Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{"THONZONIUM BROMIDE",553-08-2,553082,"Thonzonium (bromide)","Tonzonium bromide",Thonzide,UNII-JI2B19CR0R,UNIIJI2B19CR0R,"NC 1264",JI2B19CR0R,MLS002154065,SMR001233380,"Tonzonium bromide (INN)",DSSTox
_CID_25326,DSSToxCID25326,DSSTox-CID-25326,"DSSTox CID 25326",DSSTox_RID_80805,DSSToxRID80805,DSSTox-RID-80805,"DSSTox RID 80805",DSSTox_GSID_45326,DSSToxGSID45326,DSSTox-GSID-45326,"DSSTox GSID 45326
","Tonzonii b",T2188,Prestw-925,"Thonzonium Bromide","Thonzonium bromide"}

> <pdid>
PD013344

> <targets>
{Bacterial,Proton Pump}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{11102}

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
   -1.2769   -5.8600    0.0000 C   0  0
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    2.0398   -5.5752    0.0000 C   0  0
    1.5760   -7.0025    0.0000 C   0  0
    2.5796   -8.1185    0.0000 C   0  0
    2.1160   -9.5451    0.0000 O   0  0
    4.0469   -7.8071    0.0000 O   0  0
    1.3219   -2.9979    0.0000 C   0  0
    2.6438   -2.3134    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6202    1.5580    0.0000 C   0  0
    2.3134    2.6202    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  0
   -1.2275    2.9507    0.0000 C   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  0
   -4.5559   -1.0150    0.0000 C   0  0
   -5.7633   -1.8998    0.0000 C   0  0
   -7.1363   -1.2958    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -5.7896    1.3726    0.0000 C   0  0
   -0.7554    4.4143    0.0000 C   0  0
   -1.6377    5.6245    0.0000 C   0  0
   -1.0308    6.9962    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.6856    5.6269    0.0000 C   0  0
    4.1310    1.2983    0.0000 C   0  0
    5.1959    2.3547    0.0000 C   0  0
    4.3434    0.0000    0.0000 C   0  0
    5.7429   -0.5392    0.0000 C   0  0
    6.9101    0.4043    0.0000 C   0  0
    8.3111   -0.1338    0.0000 C   0  0
    9.4776    0.8092    0.0000 O   0  0
    8.5450   -1.6154    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
 24  9  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  2  0
 28 19  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 33 15  2  0
 33 34  1  0
 13 35  1  0
 35 36  1  0
 35 37  2  0
 37 11  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
32228

> <plate>
HYCPK24633

> <well>
O9

> <supplier_cmpd_name>
Protoporphyrin IX

> <ctcr_id>
1681

> <supplier_cmpd_id>
HY-B1247

> <smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC(=O)O

> <pd_targets>
{HSPD1,HSPE1,GROES,GROL}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC26671872,ZINC100028757,ZINC100235333,1501111,"PROTOPORPHYRIN IX"}

> <pdid>
PD069374

> <targets>
{Endogenous Metabolite}

> <classes>
{hepatoprotectant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{408895}

$$$$
CCI_2022
  SciTegic11012413012D

  9  7  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  0
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <name>
CCI_2022

> <id>
32229

> <plate>
HYCPK24634

> <well>
B22

> <supplier_cmpd_name>
Chlormethine (hydrochloride)

> <ctcr_id>
15978

> <supplier_cmpd_id>
HY-B1253

> <smiles>
Cl.CN(CCCl)CCCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mechlorethamine hydrochloride",HY-B1253,"Chlormethine (hydrochloride)","Chlormethine (hydrochloride)"}

> <pdid>
PD001913

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
CCI_2022

> <id>
32230

> <plate>
HYCPK24634

> <well>
D4

> <supplier_cmpd_name>
6-Acetamidohexanoic acid

> <ctcr_id>
5265

> <supplier_cmpd_id>
HY-B1259

> <smiles>
CC(=O)NCCCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GAST}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{"6-Acetamidohexanoic acid","6Acetamidohexanoic acid","acexamic acid",57-08-9,57089,"6-(Acetylamino)hexanoic acid","6(Acetylamino)hexanoic acid","6-Acetamidocaproic acid","6Acetamidocaproic acid","Hex
anoic acid, 6-(acetylamino)-","Hexanoic acid, 6(acetylamino)",Plastenan,"Acetaminocaproic acid","Acide acexamique","AEAH (base)","CY 153",N-Acetyl-.epsilon.-a,NAcetyl.epsilon.a,T0436,1503045,"Acexamic
 Acid","ACEXAMIC ACID"}

> <pdid>
PD001097

> <targets>
{Others}

> <classes>
{wound healing agent,Others}

> <pubchem_cids>
{2005}

$$$$
CCI_2022
  SciTegic11012413012D

 17 14  0  0  0  0            999 V2000
   12.7999    0.3750    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    3.8989   -0.7502    0.0000 Cl  0  0
    7.7000    2.2500    0.0000 C   0  0
    7.7000    0.7500    0.0000 C   0  0
    6.4010    1.5002    0.0000 C   0  0
    6.4007    0.0004    0.0000 O   0  0
    9.0000    0.0000    0.0000 C   0  0
   10.2992    0.7496    0.0000 Cl  0  0
    9.0000   -1.5000    0.0000 Cl  0  0
   10.2989   -0.7502    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
CCI_2022

> <id>
32231

> <plate>
HYCPK24636

> <well>
C18

> <supplier_cmpd_name>
Chlorobutanol

> <ctcr_id>
11062

> <supplier_cmpd_id>
HY-B1263

> <smiles>
O.CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{6001-64-5,6001645,"Chlorobutanol hemihydrate","1,1,1-Trichloro-2-methyl-2-propanol hemihydrate","1,1,1Trichloro2methyl2propanol hemihydrate",UNII-3X4P6271OX,UNII3X4P6271OX,"2-Propanol, 1,1,1-trichlor
o-2-methyl-, hydrate (2:1)","2Propanol, 1,1,1trichloro2methyl, hydrate (2:1)","1,1,1-trichloro-2-methylpropan-2-ol;hydrate","1,1,1trichloro2methylpropan2ol;hydrate",3X4P6271OX,1,1-Trichloro-2-methyl,1
Trichloro2methyl,T0901,Chlorobutanol}

> <pdid>
PD001119

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{5284505}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0  1  0  0  0
   -5.0133   -0.4928    0.0000 N   0  0
   -6.2410    0.3691    0.0000 C   0  0
   -4.9986   -1.9927    0.0000 C   0  0
   -3.5675   -2.4422    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0  2  0  0  0
   -1.8266   -2.4149    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2953   -3.5558    0.0000 O   0  0
   10.2927   -2.0558    0.0000 C   0  0
   11.5907   -1.3040    0.0000 O   0  0
    8.9914   -1.3081    0.0000 C   0  0
    8.9914    0.1919    0.0000 C   0  0
    7.6924    0.9419    0.0000 C   0  0
    6.3933    0.1919    0.0000 C   0  0
    6.3933   -1.3081    0.0000 C   0  0
    7.6924   -2.0581    0.0000 C   0  0
    7.6924   -3.5581    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 10  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 17 19  1  0
 19  9  1  0
 19 20  2  0
 20  6  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
> <name>
CCI_2022

> <id>
32232

> <plate>
HYCPK24640

> <well>
L22

> <supplier_cmpd_name>
Physostigmine (salicylate)

> <ctcr_id>
16099

> <supplier_cmpd_id>
HY-B1266

> <smiles>
CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.OC(=O)c4ccccc4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Eserine (salicylate)",HY-B1266,"Physostigmine (salicylate)","Physostigmine (salicylate)"}

> <pdid>

> <targets>
{AChE}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    9.4554   -0.0975    0.0000 Cl  0  0
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32233

> <plate>
HYCPK24640

> <well>
E10

> <supplier_cmpd_name>
Desipramine hydrochloride

> <ctcr_id>
10995

> <supplier_cmpd_id>
HY-B1272

> <smiles>
Cl.CNCCCN1c2ccccc2CCc2ccccc12

> <pd_targets>
{SLC6A2,SLC6A4,SLC6A3,SCN1A,SCN2A,SCN3A,HTR3A,HTR7,CHRM3,KCNH2,CHRM1,THPO,CYP2D6,HRH1,HRH2,HTR2A,HTR2C,HTR1A,CYP3A4,CYP1A2,ADRA1A,HTR1B,HTR1D,HTR1F,HTR2B,HTR3B,HTR4,HTR5A,HTR5B,HTR6,CHRM2,ADRA2A,DRD2,
CHRM5,KCNJ6,NFKB1,SIGMAR1,HTT,NET,SLC29A4,ADRA2C,KCNJ5,CHRM4,PMP22,NPSR1,KMT2A,MEN1,AMPC,SLC22A3,CACNA1C,SLC22A1,SLC22A4,SLC22A2,MTOR,SCN5A,ADRB2,ADRB1,SMPD1,ADRA1B,ADRA1D,ADRA2B}

> <pathway_gtopdb>
{Transporter,"Ion channel","Membrane receptor","Unclassified protein",Enzyme,"Other cytosolic protein","Epigenetic regulator","Electrochemical transporter","Voltage-gated ion channel","Ligand-gated io
n channel","Family A G protein-coupled receptor","Cytochrome P450",Reader,Hydrolase,Kinase,"SLC superfamily of solute carriers","Voltage-gated sodium channel","5HT3 receptor","Small molecule receptor 
(family A GPCR)","Potassium channels","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A GPCR)",Bromodomain,"Voltage-gated calcium channel","P
rotein Kinase","SLC06 neurotransmitter transporter family","Monoamine receptor","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","I
nwardly rectifying potassium channel","SLC28 and SLC29 families of nucleoside transporters","Short peptide receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","Atypical p
rotein kinase group","Serotonin receptor","Acetylcholine receptor","Cytochrome P450 2D6","Histamine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Adrenergic receptor","Dopamine receptor","SLC
29 Facilitative nucleoside transporter family","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","Cyto
chrome P450","Sigma receptors","Kinases (EC 2.7.x.x)","Ceramide turnover","SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","5-Hydroxytryptamine receptors","Acetylcholine recepto
rs (muscarinic)","Potassium channels","CYP2 family: drug metabolising subset","Histamine receptors","CYP3 family","CYP1 family",Adrenoceptors,"Dopamine receptors","SLC28 and SLC29 families of nucleosi
de transporters","Neuropeptide S receptor","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels",Atypical,"Voltage-gated sodium channels","Sphingomyelin phosphodiest
erase","Monoamine transporter subfamily","Voltage-gated potassium channels","Inwardly rectifying potassium channels","SLC29 family","Organic cation transporters (OCT)","Organic zwitterions/cation tran
sporters (OCTN)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Muscle contraction",Hemostasis,Metabolism,"Immune System","Gene expression (Transcription)","Transport of small molecules","Developmental Biology","Tr
ansmission across Chemical Synapses","Disorders of transmembrane transporters","Infectious disease","Signaling by GPCR","Cardiac conduction","Platelet activation","signaling and aggregation","Biologic
al oxidations","Metabolism of lipids","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Nervous system development","Neurotransmitter clea
rance","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","GPCR ligand binding","Phase 3 - rapid repolarisation","Platelet Aggregation
 (Plug Formation)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","SARS-CoV Infections","Generic Transcription Pathw
ay","Transport of vitamins",nucleosides,"and related molecules","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of bile salts and organic acids","metal ions and amine compo
unds","Axon guidance","Sphingolipid metabolism","Serotonin clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Leishmania parasite growth and survival
","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","GABA receptor activat
ion","Interleukin-1 family signaling","Potential therapeutics for SARS","Transcriptional Regulation by MECP2","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane"
,"Organic cation/anion/zwitterion transport","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53","L1CAM interactions","Glycosphingolipid metabolism","Anti-inflammatory respons
e favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of maresins","GABA B receptor activation","Interleukin-1 signaling","Regulation of MECP2 expressio
n and activity","Organic cation transport","NCAM1 interactions","Regulation of TP53 Activity","Interaction between L1 and Ankyrins","ADORA2B mediated anti-inflammatory cytokines production","Muscarini
c acetylcholine receptors","CYP2E1 reactions","Histamine receptors","Serotonin receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoc
eptors,"Dopamine receptors","Activation of GABAB receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Inhibition  of voltage gated Ca2+ channels via
 Gbeta/gamma subunits","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD2,HRH1,HTR1A,HTR2A,HTR2C,SLC6A2,SLC6A4,SMPD1}

> <broad_moa>
{"tricyclic antidepressant"}

> <synonyms>
{"10,f)azepine hydrochloride","Desipramine hydrochloride",58-28-6,58286,Norpramin,"Desipramine Hcl",Pertofrane,Pertofran,"DMI hydrochloride",Norpolake,Nortimil,"Desmethylimipramine chloride","Desipram
ine monohydrochloride",Demethylim,T0991}

> <pdid>
PD009775

> <targets>
{5-HT,Adrenergic Receptor,Dopamine Transporter,Serotonin Transporter}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{65327}

$$$$
CCI_2022
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7977    1.4928    0.0000 O   0  0
   -6.4945   -0.7546    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 21  1  0
 33 34  1  0
 34 17  1  0
M  END
> <name>
CCI_2022

> <id>
32234

> <plate>
HYCPK24633

> <well>
K10

> <supplier_cmpd_name>
D-±-Tocopherol acetate

> <ctcr_id>
15962

> <supplier_cmpd_id>
HY-B1278

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D-Vitamin E acetate",HY-B1278,"D-±-Tocopherol acetate","D-±-Tocopherol acetate"}

> <pdid>
PD001953

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 68 70  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7977    1.4928    0.0000 O   0  0
   -6.4945   -0.7546    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   31.0254   13.5302    0.0000 C   0  0
   29.7265   12.7800    0.0000 C   0  0
   28.4276   13.5301    0.0000 C   0  0
   29.7259   11.2791    0.0000 C   0  0
   28.4263   10.5284    0.0000 C   0  0
   28.4257    9.0276    0.0000 C   0  0
   27.1261    8.2769    0.0000 C   0  0  2  0  0  0
   25.8271    9.0271    0.0000 C   0  0
   27.1255    6.7761    0.0000 C   0  0
   25.8259    6.0254    0.0000 C   0  0
   25.8252    4.5246    0.0000 C   0  0
   24.5256    3.7739    0.0000 C   0  0  2  0  0  0
   23.2267    4.5240    0.0000 C   0  0
   24.5250    2.2731    0.0000 C   0  0
   23.2254    1.5224    0.0000 C   0  0
   23.2248    0.0216    0.0000 C   0  0
   21.9613   -0.7500    0.0000 C   0  0  1  0  0  0
   21.9246   -2.2495    0.0000 C   0  0
   21.9613    0.7500    0.0000 C   0  0
   20.6623    1.5000    0.0000 C   0  0
   19.3632    0.7500    0.0000 C   0  0
   18.0642    1.5000    0.0000 C   0  0
   18.0642    3.0000    0.0000 C   0  0
   16.7651    0.7500    0.0000 C   0  0
   15.4638    1.4977    0.0000 O   0  0
   14.1652    0.7454    0.0000 C   0  0
   12.8646    1.4928    0.0000 O   0  0
   14.1678   -0.7546    0.0000 C   0  0
   16.7652   -0.7500    0.0000 C   0  0
   15.4661   -1.5000    0.0000 C   0  0
   18.0642   -1.5000    0.0000 C   0  0
   18.0642   -3.0000    0.0000 C   0  0
   19.3632   -0.7500    0.0000 C   0  0
   20.6623   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 21  1  0
 33 34  1  0
 34 17  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 67 55  1  0
 67 68  1  0
 68 51  1  0
M  END
> <name>
CCI_2022

> <id>
32235

> <plate>
HYCPK24633

> <well>
K8

> <supplier_cmpd_name>
DL-±-Tocopherol acetate

> <ctcr_id>
15965

> <supplier_cmpd_id>
HY-B1278A

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1.CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]3(C)CCc4c(C)c(OC(=O)C)c(C)c(C)c4O3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vitamin E acetate",HY-B1278A,"DL-±-Tocopherol acetate","DL-±-Tocopherol acetate"}

> <pdid>
PD001953

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
   10.2865   -1.1327    0.0000 Na  0  3
    7.7858   -6.0150    0.0000 N   0  0
    6.4883   -5.2623    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1939   -3.0097    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
M  CHG  2   1   1  12  -1
M  END
> <name>
CCI_2022

> <id>
32236

> <plate>
HYCPK24636

> <well>
A22

> <supplier_cmpd_name>
Sulfaquinoxaline (sodium salt)

> <ctcr_id>
11071

> <supplier_cmpd_id>
HY-B1282A

> <smiles>
[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1nc2ccccc2nc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium (4-aminophenyl)sulfonyl-quinoxalin-2-yl-azanide","sodium (4aminophenyl)sulfonylquinoxalin2ylazanide","SULFAQUINOXALINE SODIUM",967-80-6,967806,"Sulfaquinoxaline sodium salt","Sulfquinoxaline 
sodium","Sulfaquinoxaline (sodium salt)",Benzenesulfonamide,4-amino-N-2-quinoxalinyl-,4aminoN2quinoxalinyl,T0917,"Sulfaquinoxaline sodium"}

> <pdid>

> <targets>
{Antibiotic,Bacterial,Parasite}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{3693427}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
32237

> <plate>
HYCPK24633

> <well>
K6

> <supplier_cmpd_name>
Amrinone

> <ctcr_id>
3457

> <supplier_cmpd_id>
HY-B1294

> <smiles>
NC1=CC(=CNC1=O)c2ccncc2

> <pd_targets>
{KMT2A,MEN1,THRB,KDM4E,RORC,FFP,PLIN5,CYP2D6,CYP2C9,PDE3A,HTT,MAPT,CYP3A4,AMPC,PDE3B,TTK,PDE4A,PDE4B,PDE4C,PDE4D,RECQL,ALDH1A1,ALOX12,CASP1,AURKB,INCENP,HSD17B10,HIF1A,TGR,ALD,CYP2C19,HPGD,GLA,BLM,CYP
1A2,ALOX15,LMNA,TNF}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Other nuclear protein","Secreted protein",Reader,"Nuclear receptor",Eraser,Transferase,"Cytochro
me P450",Phosphodiesterase,Hydrolase,Kinase,Oxidoreductase,Protease,Bromodomain,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 2","Phosphodiesterase 3","Cytochrome
 P450 family 3","Protein Kinase","Phosphodiesterase 4","Cysteine protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Nuclear hormone recept
or subfamily 1 group F","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Phosphodiesterase 3A","Cytochrome P450 family 3A","Other protein kinase group","Phosphodiesterase 4A","Cysteine proteas
e CD clan","Phosphodiesterase 3B","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Cyt
ochrome P450 2C9","Cytochrome P450 3A4","Other protein kinase TTK family","Cysteine protease C14 family","Other protein kinase AUR family","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Cytochrome P450","Cyclic nucleotide turnover/signalling","Catalytic receptors","Eicosanoid turnover","Peptidases and prote
inases","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"
,"CYP3 family","Receptor kinases",Lipoxygenases,"CD: Cysteine (C) Peptidases","Prostaglandin synthases","CYP1 family","Other protein kinases","C14: Caspase","TTK family"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to external stimuli","DNA Repair","Cell Cycle","Immune System","Post-
translational protein modification","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of amino ac
ids and derivatives","Cellular responses to stress","Signaling by Receptor Tyrosine Kinases","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system",SUMOylation,"Generic Transcr
iption Pathway","Phase I - Functionalization of compounds","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving medi
ators (SPMs)","Branched-chain amino acid catabolism","Cellular response to hypoxia","Signaling by Insulin receptor","Sphingolipid metabolism","Homology Directed Repair","M Phase","Signaling by Interle
ukins","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","G alpha (s) signalling events","Transcriptional Regulation by M
ECP2","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Oxygen-depe
ndent proline hydroxylation of Hypoxia-inducible Factor Alpha","Insulin receptor signalling cascade","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Anneali
ng (SSA)","Mitotic Metaphase and Anaphase","Interleukin-10 signaling","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Regulation of MECP2 exp
ression and activity","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","IRS-mediated signalling","Bios
ynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Biosyn
thesis of DPAn-3-derived maresins","TP53 Regulates Transcription of Caspase Activators and Caspases","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","PKB-mediated events","Presynaptic phase of homologous DNA pairing and strand e
xchange","Initiation of Nuclear Envelope (NE) Reformation","PDE3B signalling"}

> <broad_targets>
{PDE3A,PDE3B,PDE4B,TNF}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"RESTW 80",Amrinone,inamrinone,60719-84-8,60719848,"60719 84 8",Inocor,Wincoram,Cordemcura,Cartonic,"5-Amino-(3,4'-bipyridin)-6(1H)-one","5Amino(3,4'bipyridin)6(1H)one","5 Amino (3,4' bipyridin) 6(1H
) one","Amrinonum (INN-Latin)","Amrinonum (INNLatin)","Amrinonum (INN Latin)","Amrinona (INN-Spanish)","Amrinona (INNSpanish)","Amrinona (INN Spanish)",3-Amino-5-(4-pyridinyl)-2(1H)-pyridinone,3Amino5
(4pyridinyl)2(1H)pyridinone,"3 Amino 5 (4 pyridinyl) 2(1H) pyridinone",3-amino-5-pyridin-4-yl-1H-pyridin-2-one,3amino5pyridin4yl1Hpyridin2one,"3 amino 5 pyridin 4 yl 1H pyridin 2 one","WIN 40680",T126
5,1503084,Prestw-800,AMRINONE}

> <pdid>
PD001084

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{cardiac stimulant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3698}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    9.6693   -2.5001    0.0000 O   0  0
    7.1693   -2.5001    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6001   -3.0008    0.0000 C   0  0  2  0  0  0
   -3.9004   -3.7487    0.0000 O   0  0
   -1.3018   -3.7538    0.0000 C   0  0
    0.0504   -3.7772    0.0000 C   0  0
    0.7490   -4.8836    0.0000 C   0  0  2  0  0  0
    0.4079   -6.4955    0.0000 C   0  0
   -1.0295   -6.5002    0.0000 C   0  0
   -0.5882   -4.9489    0.0000 N   0  0  1  0  0  0
    1.1725   -4.4592    0.0000 C   0  0
    2.3256   -4.6763    0.0000 C   0  0  2  0  0  0
    3.8088   -4.8069    0.0000 C   0  0
    4.6688   -3.5780    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  6
 23 24  2  0
 12 25  1  0
 25  8  1  0
 25 26  2  0
 26  5  1  0
M  END
> <name>
CCI_2022

> <id>
32238

> <plate>
HYCPK24644

> <well>
G17

> <supplier_cmpd_name>
Quinidine hydrochloride monohydrate

> <ctcr_id>
2638

> <supplier_cmpd_id>
HY-B1302

> <smiles>
O.Cl.COc1ccc2nccc([C@H](O)C3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1

> <pd_targets>
{AMPC,CYP2D6,KCNT1,SCN5A,CYP3A4,ABCB1,TSHR,BCHE,SCN1A,SCN2A,SCN3A,CYP2D1,KCND2,CYP2D26,KCNA5,SLC29A4,KCNH2,CYP2C9,CYP2D3,ALDH1A1,KCNH1,CYP2D4,TDP1,KCNA7,ABCC4,ABCB1B,SLC22A1,CACNA1C,SLCO1A1,SLC22A2,SL
C47A1,ABCB1A,CACNA1D,CACNA1F,CACNA1S,KCNK5,KCNT2,KCNK10,KCNH5,KCNU1,KCNK16,KCNA4,KCNK1,KCNK6,ADRA1A,ADRA1B,ADRA1D,SCN10A,SCN11A,SCN4A,SCN7A,SCN8A,SCN9A,HSD17B10,CHRM1,KCNB2,KCNK2,ABCB11,SLCO1A4,GP9,KC
NN4,KDM4E,THRB}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Cytochrome P450","Voltage-gated ion channel","Primary active transporter","Family A G protein-coupled receptor",
"Electrochemical transporter",Oxidoreductase,"Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 3","ATP-binding cassette","Peptide receptor (family A GPCR)","Potassium c
hannels","SLC superfamily of solute carriers","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Glycoh
ormone receptor","Voltage-gated potassium channel","SLC28 and SLC29 families of nucleoside transporters","Cytochrome P450 family 2C","ABCC subfamily","SLC22 family of organic cation and anion transpor
ters","SLC21/SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Two-pore domain potassium channel","Monoamine receptor","Cytochrome P
450 2D6","Cytochrome P450 3A4","Cytochrome P450 2D1","Cytochrome P450 2D2","SLC29 Facilitative nucleoside transporter family","Cytochrome P450 2C9","Cytochrome P450 2D3","Cytochrome P450 2D18","Adrene
rgic receptor","Acetylcholine receptor","Epigenetic regulator",Eraser,"Lysine demethylase","Calcium-activated potassium channel","Jumonji domain-containing","Transcription factor","Nuclear receptor","
Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Acetylcholine turnover","SLC supe
rfamily of solute carriers","CYP2 family: drug metabolising subset","Potassium channels","Voltage-gated sodium channels","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","SLC28 and SLC2
9 families of nucleoside transporters","ABCC subfamily","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","SLC47 family of multidrug and toxin extrusion transpor
ters",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","SLC29 family","Organic cation transporters (OCT)","Two
 P domain potassium channels","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Muscle contraction","Neuronal System","Transport of small molecules","DNA Repair",Hemostasis,Reproduction,"Signal Transduction","Biological oxidations","Ne
rvous system development","Metabolism of lipids","Abacavir transport and metabolism","Infectious disease","Cardiac conduction","Potassium Channels","SLC-mediated transmembrane transport","DNA Double-S
trand Break Repair","Platelet activation","signaling and aggregation",Fertilization,"Signaling by GPCR","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Axon gui
dance","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Phase 1 - inactivation of fast Na+ channels","Vo
ltage gated Potassium channels","Transport of vitamins",nucleosides,"and related molecules","Phase 3 - rapid repolarisation","Nonhomologous End-Joining (NHEJ)","Response to elevated platelet cytosolic
 Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Sperm Motility And Taxes","GPCR liga
nd binding","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","L1CAM interactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Gly
cerophospholipid biosynthesis","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Ethanol oxidation","Platelet degranulation","Organic cation/anion/zwitterion 
transport","NCAM signaling for neurite out-growth","TWIK related potassium channel (TREK)","TWIK-related alkaline pH activated K+ channel (TALK)","Tandem of pore domain in a weak inwardly rectifying K
+ channels (TWIK)","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Interaction between L1 and Ankyrins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infecti
on","Synthesis of PC","Organic cation transport","NCAM1 interactions","Amine ligand-binding receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytoki
nes production",Adrenoceptors,"Muscarinic acetylcholine receptors","Diseases of hemostasis","Metabolism of steroids","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Ca2
+ activated K+ channels","Bile acid and bile salt metabolism","Defective factor IX causes hemophilia B","Synthesis of bile acids and bile salts","Defective F9 activation","Synthesis of bile acids and 
bile salts via 7alpha-hydroxycholesterol","Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular recep
tors"}

> <broad_targets>
{GP9,KCNB2,KCNN4,SLC29A4}

> <broad_moa>
{"hemozoin biocrystallization inhibitor"}

> <synonyms>
{RESTW28,"RESTW 28","Quinidine hydrochloride monohydrate",6151-40-2,6151402,"6151 40 2",UNII-Z1PDY5DB92,UNIIZ1PDY5DB92,"UNII Z1PDY5DB92",Z1PDY5DB92,SMR000875291,"Quinidine, monohydrochloride, monohydr
ate",MLS001333607,MLS001333608,MLS002154251,Prestw-280}

> <pdid>
PD001767

> <targets>
{Parasite,Potassium Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{16219921}

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
   11.4915   -2.2564    0.0000 H   0  3
    8.9915   -2.2564    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -1.3125   -5.2406    0.0000 C   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32239

> <plate>
HYCPK24640

> <well>
E16

> <supplier_cmpd_name>
Chloropyramine hydrochloride

> <ctcr_id>
5654

> <supplier_cmpd_id>
HY-B1305

> <smiles>
[H+].[Cl-].CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2

> <pd_targets>
{CYP2C19,CYP2D6,CYP1A2,TSHR,KDM4E,FFP,PTK2,HRH1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Eraser,Transferase,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide rece
ptor (family A GPCR)","Lysine demethylase","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone 
receptor","Jumonji domain-containing","TK protein kinase group","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1","Tyrosine protein kinase Fak family","Histamine 
receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Catalytic receptors","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone recep
tors","1.14.11.- Histone demethylases","Receptor kinases","Histamine receptors","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Biological oxidations","Infectious disease","Signaling by GPCR","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand binding","Cyto
chrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Parasite infection","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Anti-inflammatory response favouring Leishm
ania parasite infection","Leishmania phagocytosis","Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflamm
atory cytokines production","FCGR3A-mediated phagocytosis","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Chlorpyramin hydrochlorid (German)","Chlorpyramine HCl","Chlorpyramin hydrochlorid","N-p-Chlorobenzyl-N',N'-dimethyl-N-2-pyridylethylenediamine hydrochloride","NpChlorobenzylN',N'dimethylN2pyridylet
hylenediamine hydrochloride",N-p-Chlorbenzyl-N-alpha-pyridyl-N',NpChlorbenzylNalphapyridylN',N'-dimethyl-aethylendiamin-h,N'dimethylaethylendiaminh,T0263,Prestw-807,"Chloropyramine hydrochloride"}

> <pdid>
PD009208

> <targets>
{FAK,Histamine Receptor,VEGFR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25294,74764194,80311}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    7.6894   -1.1361    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  3
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 O   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 10 21  1  0
 21 22  2  0
 22  7  1  0
M  CHG  2   1  -1  15   1
M  END
> <name>
CCI_2022

> <id>
32240

> <plate>
HYCPK24634

> <well>
D6

> <supplier_cmpd_name>
Pramocaine (hydrochloride)

> <ctcr_id>
2926

> <supplier_cmpd_id>
HY-B1319

> <smiles>
[Cl-].CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pramoxine hydrochloride",637-58-1,637581,"Pramoxine HCl","Pramocaine hydrochloride","Prax Lotion","Pramocaine (hydrochloride)","Morpholine, 4-(3-(4-butoxyphenoxy)propyl)-, hydrochloride","Morpholine
, 4(3(4butoxyphenoxy)propyl), hydrochloride",UNII-88AYB867L5,UNII88AYB867L5,4-(3-(4-butoxyphenoxy)propyl)mor,4(3(4butoxyphenoxy)propyl)mor,1501139,Prestw-716,"PRAMOXINE HYDROCHLORIDE"}

> <pdid>

> <targets>
{Others}

> <classes>
{anesthetic (topical),Others}

> <pubchem_cids>
{73957,517298,657208,57425260}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1954   -3.0153    0.0000 C   0  0
   -5.2033   -1.5153    0.0000 O   0  0
   -6.4915   -3.7721    0.0000 O   0  0
   -7.7947   -3.0293    0.0000 Na  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  7 19  2  0
 19  2  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
32241

> <plate>
HYCPK24642

> <well>
M14

> <supplier_cmpd_name>
Meclofenamic acid (sodium)

> <ctcr_id>
15465

> <supplier_cmpd_id>
HY-B1320

> <smiles>
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O[Na])c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Meclofenamate (sodium)",HY-B1320,"Meclofenamic acid (sodium)","Meclofenamic acid (sodium)"}

> <pdid>

> <targets>
{Gap Junction Protein}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   14.1049   -1.8584    0.0000 Cl  0  0
   11.6049   -1.8584    0.0000 Cl  0  0
    9.1049   -5.2344    0.0000 C   0  0
    9.1018   -3.7344    0.0000 C   0  0
    7.8010   -2.9858    0.0000 N   0  0
    6.5010   -3.7358    0.0000 C   0  0
    5.2018   -2.9862    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 17  1  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
32242

> <plate>
HYCPK24642

> <well>
M19

> <supplier_cmpd_name>
Amodiaquine (dihydrochloride)

> <ctcr_id>
16152

> <supplier_cmpd_id>
HY-B1322B

> <smiles>
Cl.Cl.CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Amodiaquin (dihydrochloride)",HY-B1322B,"Amodiaquine (dihydrochloride)","Amodiaquine (dihydrochloride)"}

> <pdid>
PD009890

> <targets>
{Histone Methyltransferase,Parasite}

> <classes>
{Anti-infection,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
   -0.0361   -2.9805    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  3  1  0
M  END
> <name>
CCI_2022

> <id>
32243

> <plate>
HYCPK24641

> <well>
A20

> <supplier_cmpd_name>
Bemegride

> <ctcr_id>
2290

> <supplier_cmpd_id>
HY-B1326

> <smiles>
CCC1(C)CC(=O)NC(=O)C1

> <pd_targets>
{LMNA,KDM4E}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GABRA1}

> <broad_moa>
{"chemoreceptor agonist"}

> <synonyms>
{bemegride,64-65-3,64653,3-Ethyl-3-methylglutarimide,3Ethyl3methylglutarimide,Methetharimide,"4-ethyl-4-methylpiperidine-2,6-dione","4ethyl4methylpiperidine2,6dione",Bemegrid,Megimide,Eukraton,Mikedim
ide,Zentraleptin,Agipnon,Megibal,Megimid,Ahypnon,Antibarbi,Malysol,"2,6-Piperidinedione, 4-ethyl-4-methyl-","2,6Piperidinedione, 4ethyl4methyl",3-M,3M,T1396,S4197,Prestw-882,Bemegride}

> <pdid>
PD010414

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{2310}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.3408   -4.2142    0.0000 C   0  0
   -1.8408   -4.2089    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  7 12  2  0
 12  2  1  0
M  END
> <name>
CCI_2022

> <id>
32244

> <plate>
HYCPK24633

> <well>
K4

> <supplier_cmpd_name>
Cyromazine

> <ctcr_id>
5096

> <supplier_cmpd_id>
HY-B1331

> <smiles>
Nc1nc(N)nc(NC2CC2)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{CYROMAZINE,66215-27-8,66215278,Larvadex,Vetrazin,Cyromazin,Trigard,Cyclopropylmelamine,Cypromazine,Vetrazine,Neporex,Citation,Azimethiphos,"1,3,5-Triazine-2,4,6-triamine, N-cyclopropyl-","1,3,5Triazi
ne2,4,6triamine, Ncyclopropyl","N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine","NCyclopropyl1,3,5triazine2,4,6triamine","Cga 72662",2-Cyclo,2Cyclo,T0845,S4167,Cyromazine}

> <pdid>
PD000677

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{47866}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9014    2.2508    0.0000 C   0  0
    2.6028    3.0016    0.0000 O   0  0
    5.2007    3.0004    0.0000 O   0  0
   18.0975   -2.6243    0.0000 C   0  0
   18.0975   -1.1243    0.0000 C   0  0
   16.7985   -0.3743    0.0000 C   0  0
   15.4994   -1.1243    0.0000 C   0  0
   15.4994   -2.6243    0.0000 C   0  0
   16.7985   -3.3743    0.0000 C   0  0
   14.1981   -0.3766    0.0000 C   0  0
   12.8994   -1.1288    0.0000 C   0  0
   11.5981   -0.3811    0.0000 C   0  0
   10.2990   -1.1311    0.0000 C   0  0
    9.0000   -0.3811    0.0000 C   0  0
    8.9999    1.1189    0.0000 C   0  0
   10.2990    1.8689    0.0000 C   0  0
   11.5980    1.1190    0.0000 N   0  0
   14.1955    1.1242    0.0000 C   0  0
   12.8962    1.8738    0.0000 C   0  0
   12.8956    3.3738    0.0000 C   0  0
   14.1943    4.1243    0.0000 C   0  0
   15.4937    3.3748    0.0000 C   0  0
   15.4942    1.8748    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
32245

> <plate>
HYCPK24633

> <well>
I22

> <supplier_cmpd_name>
Perhexiline maleate

> <ctcr_id>
2118

> <supplier_cmpd_id>
HY-B1334A

> <smiles>
OC(=O)\C=C/C(O)=O.C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Perhexiline maleate",6724-53-4,6724534,"Perhexiline maleate salt","Perhexiline maleate (USAN)",UNII-84LEC42PQ8,UNII84LEC42PQ8,UNII-9GN57XTP25,UNII9GN57XTP25,MLS000028601,MLS001077289,84LEC42PQ8,9GN5
7XTP25,Pexid,NCGC00095025-01,NCGC0009502501,SMR000058713,DSSTox_CID_1114,DSSToxCID1114,DSSTox-CID-1114,"DSSTox CID 1114",DSSTox_RID_759,DSSToxRID759,DSSTox-RID-759,"DSSTox RID 759",1503227,Prestw-286,
"PERHEXILINE MALEATE"}

> <pdid>

> <targets>
{Mitochondrial Metabolism}

> <classes>
{coronary vasodilator,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284439}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  5
    1.6281   -2.2462    0.0000 N   0  3
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0236    0.0000 N   0  0
   -0.0936    5.8834    0.0000 C   0  0
   -0.5571    7.3100    0.0000 C   0  0
   -2.0571    7.3100    0.0000 O   0  0
   -2.5206    5.8834    0.0000 C   0  0
   -3.9444    5.4113    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
32246

> <plate>
HYCPK24645

> <well>
G11

> <supplier_cmpd_name>
Furazolidone

> <ctcr_id>
3514

> <supplier_cmpd_id>
HY-B1336

> <smiles>
[O-][N+](=O)c1oc(cc1)C=NN2CCOC2=O

> <pd_targets>
{LMNA,MAPT,TP53,ATM,FFP,ALDH1A1,ALOX15,RORC}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein","Transcription factor",Enzyme,Kinase,Transferase,Oxidoreductase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","Atypical 
protein kinase group","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","Nuclear hormone receptors",Atypical,Lipoxygenases,"1F. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases 
(PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Gene expression (Transcription)",Mitotic,"Transmission across Chemical Synapses","Cell Cycle Checkpoints","Biological oxidations","Metabolism of lipids","RN
A Polymerase II Transcription","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Biosynthesis of spe
cialized proresolving mediators (SPMs)","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoin
t","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Mitotic Anaphase","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Biosyn
thesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of DPAn-3-
derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{furazolidone,67-45-8,67458,"2-Oxazolidinone, 3-(((5-nitro-2-furanyl)methylene)amino)-","2Oxazolidinone, 3(((5nitro2furanyl)methylene)amino)",Furazolidona,Furazolidonum,Furazolidone-d4,Furazolidoned4,
"NF 180 custom mix ten",UNII-5J9CPU3RE0,UNII5J9CPU3RE0,5J9CPU3RE0,CHEBI:5195,Nifurazolidonum,Furazolum,Prestwick_1067,Prestwick1067,Prestwick-1067,"Prestwick 1067",Spectrum_001098,Spectrum001098,Spect
rum-001098,"Spectrum 001098",Prestw-808,Furazolidone}

> <pdid>
PD002325

> <targets>
{Antibiotic,Apoptosis,Bacterial}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{3435}

$$$$
CCI_2022
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    7.7000    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
32247

> <plate>
HYCPK24634

> <well>
D8

> <supplier_cmpd_name>
Choline (chloride)

> <ctcr_id>
14099

> <supplier_cmpd_id>
HY-B1337

> <smiles>
[Cl-].C[N+](C)(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1337,"Choline (chloride)","Choline (chloride)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
    0.0000    3.0000    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  8  1  0
 18 19  1  0
M  CHG  4  10   1  11  -1  18   1  19  -1
M  END
> <name>
CCI_2022

> <id>
32248

> <plate>
HYCPK24636

> <well>
E12

> <supplier_cmpd_name>
Carbadox

> <ctcr_id>
3654

> <supplier_cmpd_id>
HY-B1340

> <smiles>
COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]

> <pd_targets>
{SKA,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{"RESTW 112",CARBADOX,6804-07-5,6804075,"6804 07 5",MLS001333201,MFCD00057293,SMR000857182,"(E)-2-((2-(methoxycarbonyl)hydrazono)methyl)quinoxaline 1,4-dioxide","(E)2((2(methoxycarbonyl)hydrazono)meth
yl)quinoxaline 1,4dioxide","(E) 2 ((2 (methoxycarbonyl)hydrazono)methyl)quinoxaline 1,4 dioxide",DSSTox_CID_23913,DSSToxCID23913,DSSTox-CID-23913,"DSSTox CID 23913",DSSTox_RID_80088,DSSToxRID80088,DSS
Tox-RID-80088,"DSSTox RID 80088",DSSTox_GSID_43913,DSSToxGSID43913,DSSTox-GSID-43913,"DSSTox GSID 43913",CAS-6804-07-5,CAS6804075,"CAS 6804 07 5",SR-05000001715,SR05000001715,"SR 05000001715",N-((1E)-
2-(1,N((1E)2(1,"N ((1E) 2 (1",4-dihydroxyquinoxali,4dihydroxyquinoxali,"4 dihydroxyquinoxali",T0770,1505294,Prestw-1121,Carbadox}

> <pdid>
PD000521

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{135511839}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    8.8982   -0.7520    0.0000 *   0  0
    6.3982   -0.7520    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 N   0  3
   -7.7912   -3.0031    0.0000 C   0  0
   -9.0937   -0.7554    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  3
 19 11  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 21 22  2  0
 22  6  1  0
M  CHG  2   2  -1  15   1
A    1
3 H\s2\nO
M  END
> <name>
CCI_2022

> <id>
32249

> <plate>
HYCPK24637

> <well>
J18

> <supplier_cmpd_name>
Methylene blue (trihydrate)

> <ctcr_id>
16041

> <supplier_cmpd_id>
HY-B1359

> <smiles>
['3 H\s2\nO'].[Cl-].CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"C.I. Basic Blue 9 trihydrate",HY-B1359,"Methylene blue (trihydrate)","Methylene blue (trihydrate)"}

> <pdid>

> <targets>
{Guanylate Cyclase,Monoamine Oxidase,NO Synthase,Parasite}

> <classes>
{Anti-infection,GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 32  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 I   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -3.9056    5.2465    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9111    8.2477    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 I   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -1.2948   -3.7517    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5109    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 10 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22  7  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
32250

> <plate>
HYCPK24634

> <well>
D10

> <supplier_cmpd_name>
Iopromide

> <ctcr_id>
3766

> <supplier_cmpd_id>
HY-B1362

> <smiles>
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"radiopaque medium"}

> <synonyms>
{iopromide,73334-07-3,73334073,Ultravist,Iopromidum,Iopromida,"ZK 35760",UNII-712BAC33MZ,UNII712BAC33MZ,712BAC33MZ,"Ultravist 300",CHEBI:63578,"Ultravist 370",iopromid,DSSTox_CID_3163,DSSToxCID3163,DS
STox-CID-3163,"DSSTox CID 3163",DSSTox_RID_76898,DSSToxRID76898,DSSTox-RID-76898,"DSSTox RID 76898",DSSTox_GSID_23163,DSSToxGSID23163,DSSTox-GSID-23163,"DSSTox GSID 23163","SHL 414C","Iopromidum (INN-
Latin)","Iopromidum (INNLatin)","Iopromida (INN",T1522,Prestw-872,Iopromide}

> <pdid>
PD009019

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3736}

$$$$
CCI_2022
  SciTegic11012413012D

 47 50  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    5.1961    3.0001    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 O   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    8.2500    0.0000 O   0  0
    6.4952    5.2501    0.0000 Cl  0  0
    3.8971    0.7500    0.0000 O   0  0
   14.1939    2.6236    0.0000 C   0  0
   14.1939    4.1237    0.0000 C   0  0
   12.8948    4.8736    0.0000 C   0  0
   11.5958    4.1236    0.0000 C   0  0
   11.5958    2.6236    0.0000 C   0  0
   12.8948    1.8736    0.0000 C   0  0
   12.8948    0.3728    0.0000 S   0  0
   11.5963   -0.3780    0.0000 O   0  0
   14.1941   -0.3768    0.0000 O   0  0
   12.8956   -1.1272    0.0000 O   0  0
   10.2945    4.8714    0.0000 C   0  0
    8.9965    4.1195    0.0000 O   0  0
   10.2919    6.3714    0.0000 O   0  0
   12.8948    6.3736    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  2  3
 17  7  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23  4  1  0
 23 24  2  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 21 28  1  0
 20 29  1  0
 16 30  1  0
 14 31  1  0
 11 32  1  0
  6 33  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 34  1  0
 39 40  1  0
 40 41  2  0
 40 42  2  0
 40 43  1  0
 37 44  1  0
 44 45  2  0
 44 46  1  0
 36 47  1  0
M  END
> <name>
CCI_2022

> <id>
32251

> <plate>
HYCPK24636

> <well>
G4

> <supplier_cmpd_name>
Meclocycline (Sulfosalicylate Salt)

> <ctcr_id>
5067

> <supplier_cmpd_id>
HY-B1366

> <smiles>
CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW45,"Meclocycline sulfosalicylate",73816-42-9,73816429,UNII-46VZA7RX2B,UNII46VZA7RX2B,"Meclocycline sulfosalicylate salt","Meclocycline 5-sulfosalicylate","Meclocycline 5sulfosalicylate",46VZA7RX
2B,Mecloderm,Meclan,Meclutin,"Meclan Cream","Meclocycline (Sulfosalicylate Salt)",SR-05000001668,SR05000001668,"EINECS 277-","EINECS 277",Prestw-456}

> <pdid>
PD087046

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{54676538}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   13.0004    0.7472    0.0000 Cl  0  0
   10.4996   -2.6110    0.0000 F   0  0
    8.9996   -2.6110    0.0000 C   0  0
    8.2496   -3.9100    0.0000 C   0  0
    6.7496   -3.9099    0.0000 C   0  0
    5.9995   -2.6109    0.0000 C   0  0
    6.7496   -1.3119    0.0000 C   0  0
    8.2496   -1.3119    0.0000 C   0  0
    4.4987   -2.6078    0.0000 C   0  0
    3.7464   -3.9055    0.0000 O   0  0
    3.7501   -1.3070    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -3.8909    1.2065    0.0000 N   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 O   0  0
   -3.4273    2.6338    0.0000 C   0  0
   -4.3416    3.8166    0.0000 C   0  0
   -3.7717    5.2042    0.0000 C   0  0
   -2.2852    5.4044    0.0000 C   0  0
   -1.3685    4.2170    0.0000 C   0  0
   -1.9384    2.8295    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  2  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
32252

> <plate>
HYCPK24641

> <well>
P12

> <supplier_cmpd_name>
Spiperone (hydrochloride)

> <ctcr_id>
16134

> <supplier_cmpd_id>
HY-B1371A

> <smiles>
Cl.Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Spiroperidol (hydrochloride)",HY-B1371A,"Spiperone (hydrochloride)","Spiperone (hydrochloride)"}

> <pdid>
PD001491

> <targets>
{5-HT Receptor,Adrenergic Receptor,Chloride Channel,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 Br  0  0
    2.6000   -1.5000    0.0000 Br  0  0
    3.8989   -0.7502    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
M  END
> <name>
CCI_2022

> <id>
32253

> <plate>
HYCPK24634

> <well>
D12

> <supplier_cmpd_name>
Tribromoethyl alcohol

> <ctcr_id>
13325

> <supplier_cmpd_id>
HY-B1372

> <smiles>
OCC(Br)(Br)Br

> <pd_targets>
{HTR3A,HTR3B}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","5HT3 receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{"2,2,2-Tribromoethanol","2,2,2Tribromoethanol",Tribromoethanol,75-80-9,75809,Avertin,Bromethol,"Tribromoethyl alcohol",Ethobrome,Tribromethanol,Basibrol,Ethobrom,"ETHANOL, 2,2,2-TRIBROMO-","ETHANOL, 
2,2,2TRIBROMO",Narcolan,Narcotyl,Narkolan,Rectanol,"2,2,2-Tribromoethyl alcohol","2,2,2Tribromoethyl alcohol",.beta.-Tribromoethan,.beta.Tribromoethan,T0807}

> <pdid>
PD001178

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6400}

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -3.8995   -0.7554    0.0000 C   0  0
   -5.1983   -1.5058    0.0000 F   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 Cl  0  0
   -7.8029    2.9887    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
CCI_2022

> <id>
32254

> <plate>
HYCPK24636

> <well>
K22

> <supplier_cmpd_name>
Florfenicol

> <ctcr_id>
3346

> <supplier_cmpd_id>
HY-B1374

> <smiles>
C[S](=O)(=O)c1ccc(cc1)C(O)[C@H](CF)NC(=O)C(Cl)Cl

> <pd_targets>
{CYP3A4,LMNA,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Biosy
nthesis of maresins","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{SR-05000001818,SR05000001818,CHEBI:95150,HMS2093J18,CCG-213585,CCG213585,SBI-0206883.P001,SBI0206883.P001,AB01563337_01,AB0156333701,AB01563337-01,"AB01563337 01",SR-05000001818-1,SR050000018181,SR-0
5000001818-3,SR050000018183,BRD-A30886737-001-01-1,BRDA30886737001011,Q27166943,1505978,FLORFENICOL}

> <pdid>
PD000246

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{45114154}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
  9 11  1  0
M  END
> <name>
CCI_2022

> <id>
32255

> <plate>
HYCPK24634

> <well>
D14

> <supplier_cmpd_name>
Pempidine

> <ctcr_id>
10909

> <supplier_cmpd_id>
HY-B1382

> <smiles>
CN1C(C)(C)CCCC1(C)C

> <pd_targets>
{TSHR,NFKB1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Cytokine Signaling in Immune system","Leishmania infection","Signaling by Interleukins","Leishmania parasite growth and survival","Interleukin-1 family s
ignaling","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 acti
vation"}

> <broad_targets>
{}

> <broad_moa>
{"ganglionic blocker"}

> <synonyms>
{Pempidine,"1,2,2,6,6-Pentamethylpiperidine","1,2,2,6,6Pentamethylpiperidine",79-55-0,79550,Pyrilene,Perolysen,Tenormal,"PIPERIDINE, 1,2,2,6,6-PENTAMETHYL-","PIPERIDINE, 1,2,2,6,6PENTAMETHYL","1,2,2,6
,6-Pentamethyl-piperidine",UNII-N5I18JI9D6,UNIIN5I18JI9D6,"M+B 4486",N5I18JI9D6,MFCD00006493,"N-Methyl-2,2,6,6-Tetramethylpiperidine","NMethyl2,2,6,6Tetramethylpiperidine",T0296}

> <pdid>
PD012002

> <targets>
{Nicotinic Receptor,ganglion,Others}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{6603}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -2.1965   -7.7844    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  6
M  END
> <name>
CCI_2022

> <id>
32256

> <plate>
HYCPK24633

> <well>
O7

> <supplier_cmpd_name>
Dichlorisone acetate

> <ctcr_id>
7321

> <supplier_cmpd_id>
HY-B1383

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]12C

> <pd_targets>
{HIF1A,POLB}

> <pathway_gtopdb>
{"Transcription factor",Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","DNA Repair","Cellular responses to stress","Base Excision Repair","Cellular response to hypoxia","Resolution of Abasic Sites (AP sites)","Oxygen-dependent pr
oline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"DICHLORISONE ACETATE","Dichlorisone 21-acetate","Dichlorisone 21acetate",79-61-8,79618,UNII-64FTA4579H,UNII64FTA4579H,64FTA4579H,Dichlorisona,"(11beta)-21-(Acetyloxy)-9,11-dichloro-17-hydroxypregna-
1,4-diene-3,20-dione","(11beta)21(Acetyloxy)9,11dichloro17hydroxypregna1,4diene3,20dione",Astroderm,Cloriderm,Dermocid,Disoderm,Visoderm,C23H28Cl2O5,"Dermaren (TN)",T0269,S4395,"Dichlorisone Acetate"}

> <pdid>
PD000278

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5388959}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -9.1021    3.7352    0.0000 N   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
M  END
> <name>
CCI_2022

> <id>
32257

> <plate>
HYCPK24637

> <well>
J20

> <supplier_cmpd_name>
Sulfamethoxypyridazine

> <ctcr_id>
3486

> <supplier_cmpd_id>
HY-B1387

> <smiles>
COc1ccc(N[S](=O)(=O)c2ccc(N)cc2)nn1

> <pd_targets>
{AMPC,LMNA,SMN1,FOLP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Hydrolase,Reader,Transferase,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA",Mitotic,"Metabolism of non-coding RNA","M Phase","snRNP Assembly","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation o
f Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{sulfamethoxypyridazine,80-35-3,80353,Sulphamethoxypyridazine,Midicel,Sulfapyridazine,Sulfalex,Sulfametoxipiridazine,Spofadazine,Sulfdurazin,Longin,3-Sulfa-6-methoxypyridazine,3Sulfa6methoxypyridazine
,Depovernil,Lederkyn,Lisulfen,Petrisul,Piridolo,Quinoseptyl,Reta,T0844,1501156,Prestw-724,Sulfamethoxypyridazine,SULFAMETHOXYPYRIDAZINE}

> <pdid>
PD001487

> <targets>
{Antibiotic,Bacterial,PD-1/PD-L1}

> <classes>
{antibacterial,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{5330}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  8  1  0
 17 11  1  0
 17 18  1  6
 13 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 19  1  0
 26 27  1  0
 27 28  1  0
 12 28  1  1
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
32258

> <plate>
HYCPK24634

> <well>
D16

> <supplier_cmpd_name>
Dehydrocholic acid

> <ctcr_id>
6447

> <supplier_cmpd_id>
HY-B1393

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O

> <pd_targets>
{LMNA,FFP}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"dehydrocholic acid",Decholin,81-23-2,81232,"81 23 2",Dehystolin,Felacrinos,Sanocholen,"Ketocholanic acid",Chologon,Oxycholin,Dilabil,Bilidren,Bilostat,Cholagon,Cholimed,Dehychol,Didrocolo,Drenobyl,N
ovocolin,Procholon,Acolen,Dehycon,Didocol,E,SAM001246857,Prestw-123,CPD000058603,"Dehydrocholic acid"}

> <pdid>
PD001529

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6674}

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    6.4292    0.2204    0.0000 H   0  3
    3.9292    0.2204    0.0000 Cl  0  5
    1.8858    2.3059    0.0000 C   0  0
    0.4721    1.8044    0.0000 N   0  0
    0.2258    0.3245    0.0000 C   0  0
    1.4090   -0.5974    0.0000 C   0  0
   -0.7619    1.3122    0.0000 C   0  0
   -2.1729    1.1994    0.0000 C   0  0
   -3.2594    0.3245    0.0000 C   0  0
   -1.3969    0.5221    0.0000 C   0  0
   -0.6067    2.6950    0.0000 C   0  0
   -0.1411   -1.0441    0.0000 C   0  0
   -0.9872   -2.2827    0.0000 C   0  0
    1.3444   -1.2519    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12  5  1  0
 12 13  1  0
 12 14  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32259

> <plate>
HYCPK24641

> <well>
C20

> <supplier_cmpd_name>
Mecamylamine (hydrochloride)

> <ctcr_id>
2800

> <supplier_cmpd_id>
HY-B1395

> <smiles>
[H+].[Cl-].CNC1(C)C2CCC(C2)C1(C)C

> <pd_targets>
{CHRNA1,CHRNB1,CHRND,CHRNG,CHRNA3,CHRNB4,CHRNA4,CHRNB2,CHRNA7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA1,CHRNA2,CHRNA3,CHRNA4,CHRNA6,CHRNA7,CHRNB4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{AKOS015917458,"MECAMYLAMINE HYDROCHLORIDE",826-39-1,826391,Inversine,"Mecamylamine (hydrochloride)",Mevasine,UNII-4956DJR58O,UNII4956DJR58O,"N,2,3,3-Tetramethylbicyclo(2.2.1)heptan-2-amine hydrochlor
ide","N,2,3,3Tetramethylbicyclo(2.2.1)heptan2amine hydrochloride",N,2,3,"3-Tetramethyl-2-norbornanamine hydroc","3Tetramethyl2norbornanamine hydroc",1500374,Prestw-1111,"Mecamylamine hydrochloride"}

> <pdid>
PD009867

> <targets>
{nAChR}

> <classes>
{antihypertensive,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46912050,13221}

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
   11.5279   -5.8514    0.0000 H   0  3
    9.0279   -5.8514    0.0000 Cl  0  5
    0.7549   -8.5847    0.0000 C   0  0
    2.2459   -8.7488    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 Cl  0  0
   -3.8967    0.7484    0.0000 C   0  0
    5.1017   -6.1218    0.0000 C   0  0
    6.5271   -5.6548    0.0000 O   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.5071   -8.7638    0.0000 C   0  0
    4.8900  -10.1319    0.0000 C   0  0
    5.7654  -11.3509    0.0000 O   0  0
    5.1482  -12.7190    0.0000 C   0  0
    6.0214  -13.9387    0.0000 C   0  0
    5.4018  -15.3047    0.0000 C   0  0
    3.9089  -15.4511    0.0000 C   0  0
    3.0357  -14.2315    0.0000 C   0  0
    3.6553  -12.8655    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 17  1  0
  7 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32260

> <plate>
HYCPK24637

> <well>
B19

> <supplier_cmpd_name>
Nefazodone (hydrochloride)

> <ctcr_id>
6177

> <supplier_cmpd_id>
HY-B1396

> <smiles>
[H+].[Cl-].CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4

> <pd_targets>
{KMT2A,MEN1,LMNA,MAPT,NPSR1,ACHE,HTR2A,SLC6A4,HTR1A,SLC6A2,CYP3A4,ADRA1A,DRD2,HTR2C,ABCB11,ADRA2A,ADRA2C,SLC6A3,HRH1,CHRM2,ABCB1,ABCC4,ADRA1B,KCNH2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Membrane receptor",Enzyme,Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor",Hydrolase,"Electrochemical t
ransporter","Cytochrome P450","Primary active transporter","Voltage-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solu
te carriers","Cytochrome P450 family 3","ATP-binding cassette","Potassium channels","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrom
e P450 family 3A","ABCB subfamily","ABCC subfamily","Voltage-gated potassium channel","Neuropeptide receptor","Serotonin receptor","Cytochrome P450 3A4","Adrenergic receptor","Dopamine receptor","Hist
amine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Acetylcholine turnover","SLC superfamily of solute carriers","Cytochrome P450","ATP-binding cassette transporter family","
Voltage-gated ion channels","Neuropeptide S receptor","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","CYP3 family",Adrenoceptors,"Dopamine receptors","ABCB subfamily","Hist
amine receptors","Acetylcholine receptors (muscarinic)","ABCC subfamily","Potassium channels","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Disease,Metabolism,"Signal Transduction",Hemostasis,"Muscle contraction",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Metabolism of lipids","Si
gnaling by GPCR","Disorders of transmembrane transporters","Abacavir transport and metabolism","Platelet activation","signaling and aggregation","Cardiac conduction","M Phase","Neurotransmitter recept
ors and postsynaptic signal transmission","Leishmania infection","Phospholipid metabolism","GPCR ligand binding","Neurotransmitter clearance","SLC transporter disorders","Biosynthesis of specialized p
roresolving mediators (SPMs)","Metabolism of steroids","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Phase 3 - rapid repolarisation","Mitotic Metaphase and Anaphas
e","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Glycerophospholipid biosynthesis","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from 
the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infant
ile (PKDYS)","Platelet degranulation","Mitotic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Amine ligand-bin
ding receptors","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cyt
okines production","Serotonin receptors","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Dopamine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Histamine recept
ors","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,CYP3A4,HTR1A,HTR2A,HTR2C,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"adrenergic inhibitor","norepinephrine reuptake inhibitor","serotonin receptor antagonist","serotonin reuptake inhibitor"}

> <synonyms>
{RESTW115,"NEFAZODONE HYDROCHLORIDE",82752-99-6,82752996,"Nefazodone Hcl",Serzone,Dutonin,Menfazona,Rulivan,Reseril,"BMY 13754","Nefazodone (hydrochloride)",BMY-13754,BMY13754,Nefadar,UNII-27X63J94GR,
UNII27X63J94GR,MJ-13754-1,MJ137541,"MJ 13,754-1","MJ 13,7541",CHEBI:7495,27X63J94GR,MFCD00935760,DSSTox_CID_,DSSToxCID,DSSTox-CID-,"DSSTox CID",T3275,SAM001246653,Prestw-1152,"Nefazodone hydrochloride
",CPD000449297,"Nefazodone HCl"}

> <pdid>
PD001694

> <targets>
{5-HT Receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25137870,54911}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.8089   -4.6669    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  2  1  0
 13 14  1  0
 12 15  1  0
M  END
> <name>
CCI_2022

> <id>
32261

> <plate>
HYCPK24637

> <well>
J22

> <supplier_cmpd_name>
Ampyrone

> <ctcr_id>
4390

> <supplier_cmpd_id>
HY-B1398

> <smiles>
CN1N(c2ccccc2)C(=O)C(=C1C)N

> <pd_targets>
{TGR,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Pr
ostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{4-Aminoantipyrine,4Aminoantipyrine,AMPYRONE,83-07-8,83078,Metapirazone,4-Aminophenazone,4Aminophenazone,Aminoantipyrin,Aminoantipyrine,Aminoazophene,4-Aminoantipyrene,4Aminoantipyrene,Solvapyrin-A,So
lvapyrinA,Solnapyrin-A,SolnapyrinA,Aminoazophenazone,4-AAP,4AAP,"4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one","4Amino2,3dimethyl1phenyl3pyrazolin5one",3H-Pyrazol-3-one,3HPyrazol3one,T0050,Prestw-1
81,Ampyrone}

> <pdid>
PD000692

> <targets>
{COX,Drug Metabolite}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2151}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8864   -7.6260    0.0000 O   0  0
    7.4403   -9.0589    0.0000 C   0  0
    5.9769   -9.3884    0.0000 O   0  0
    8.4575  -10.1624    0.0000 C   0  0
    8.0114  -11.5954    0.0000 C   0  0
    9.0286  -12.6989    0.0000 C   0  0
   10.4920  -12.3694    0.0000 O   0  0
    8.5827  -14.1311    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 15 28  1  0
 28 12  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  1
 33 31  1  1
 33  2  1  0
 33 11  1  0
M  END
> <name>
CCI_2022

> <id>
32262

> <plate>
HYCPK24637

> <well>
L4

> <supplier_cmpd_name>
Hydrocortisone hemisuccinate

> <ctcr_id>
7022

> <supplier_cmpd_id>
HY-B1402

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]4(C)C[C@H](O)[C@H]23

> <pd_targets>
{HIF1A,AMPC,PMP22,RORC,NR3C1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 g
roup F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Developmental Biology","Gene expression (Transcription)","Cellular responses to stress","Nervous system development","RNA Polymerase II Transcription","Cellu
lar response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Tr
anscriptional regulation by RUNX3","FOXO-mediated transcription","RUNX3 Regulates Immune Response and Cell Migration","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"hydrocortisone hemisuccinate","Hydrocortisone succinate","Cortisol succinate","Hydrocortisone 21-hemisuccinate","Hydrocortisone 21hemisuccinate",2203-97-6,2203976,"Cortisol hemisuccinate","Cortisol 
21-hemisuccinate","Cortisol 21hemisuccinate",Solu-Cortef,SoluCortef,"Hydrocortisone hydrogen succinate",CHEBI:31677,UNII-I,UNIII,SAM002564213,CPD000058328}

> <pdid>
PD002302

> <targets>
{Glucocorticoid Receptor,Interleukin Related}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{16623}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32263

> <plate>
HYCPK24646

> <well>
B16

> <supplier_cmpd_name>
Salicylanilide

> <ctcr_id>
2869

> <supplier_cmpd_id>
HY-B1408

> <smiles>
Oc1ccccc1C(=O)Nc2ccccc2

> <pd_targets>
{HSD17B10,LMNA,HPGD,STX1,KMT2A,MEN1,HTT,TP53,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor",Oxidoreductase,Reader,Eraser,Hydrolase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"
}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Branch
ed-chain amino acid catabolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic Metaphase and Anaphase","Bi
osynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Mitotic Anaphase","Biosynthesis of D-series resolvins","Regulation of MECP2 expression
 and activity","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{87-17-2,87172,2-Hydroxy-N-phenylbenzamide,2HydroxyNphenylbenzamide,N-Phenylsalicylamide,NPhenylsalicylamide,Salinide,"Benzamide, 2-hydroxy-N-phenyl-","Benzamide, 2hydroxyNphenyl",Salinidol,Salicylani
lid,Salifebrin,Ansadol,"Salicylic acid anilide",Salnide,2-Hydroxybenzanilide,2Hydroxybenzanilide,Aseptolan,Hyanilid,Shirlan,o-,o,T0753,S4187,300618,Salicylanilide,SALICYLANILIDE}

> <pdid>
PD001994

> <targets>
{HIV,HIV Integrase}

> <classes>
{fungicide,antipyretic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6872}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    3.7332   -0.7121    0.0000 O   0  5
    3.1255   -2.0835    0.0000 N   0  3
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.7115    0.3949    0.0000 C   0  0  1  0  0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -3.5891    1.6093    0.0000 O   0  0
   -2.9760    2.9792    0.0000 N   0  3
   -1.4838    3.1326    0.0000 O   0  5
   -3.8545    4.1950    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12  5  1  0
 12  8  1  0
  9 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  4   1  -1   2   1  14   1  15  -1
M  END
> <name>
CCI_2022

> <id>
32264

> <plate>
HYCPK24637

> <well>
L6

> <supplier_cmpd_name>
Isosorbide dinitrate

> <ctcr_id>
2292

> <supplier_cmpd_id>
HY-B1409

> <smiles>
[O-][N+](=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O

> <pd_targets>
{AMPC,GUCY1A1,GUCY1A2,GUCY1B1,GUCY1B2,NPR1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Lyase,"Guanylate cyclase","Soluble guanylate cyclase","Receptor guanylate cyclase"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor guanylyl cyclase (RGC) family","Transmembrane guanylyl cyclases"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Physiological factors"}

> <broad_targets>
{GUCY1A2,GUCY1A3,GUCY1B2,GUCY1B3,NPR1}

> <broad_moa>
{"nitric oxide stimulant"}

> <synonyms>
{"ISOSORBIDE DINITRATE",87-33-2,87332,"Sorbide nitrate",Isordil,Nitrosorbide,Sorbidnitrate,Dinitrosorbide,Sorbitrate,Isoket,Sorbidilat,Vascardin,Carvasin,Flindix,Isorbid,Isotrate,Sorbonit,Cardis,Dilat
rate-SR,DilatrateSR,Carvanil,Cedocard,Claodical,Cor,T1479,1500358,Prestw-714,"Isosorbide dinitrate"}

> <pdid>
PD001923

> <targets>
{NO Synthase}

> <classes>
{antianginal,Immunology/Inflammation}

> <pubchem_cids>
{6883}

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   11.9554   -0.0975    0.0000 H   0  3
    9.4554   -0.0975    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32265

> <plate>
HYCPK24641

> <well>
M15

> <supplier_cmpd_name>
Nortriptyline (hydrochloride)

> <ctcr_id>
5327

> <supplier_cmpd_id>
HY-B1417

> <smiles>
[H+].[Cl-].CNCCC=C1c2ccccc2CCc3ccccc13

> <pd_targets>
{CYP3A4,ADRA2A,CHRM2,DRD2,SLC6A4,KCNJ10,CYP2D4,CYP2D6,HRH2,CYP2D3,ADRA1A,CYP1A2,HTR6,TSHR,CYP2C19,THPO,HTR1A,HTR2C,SLC6A2,SLC6A3,RET,CHRM5,HRH1,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR3A,HTR3B,HTR4,HTR5A,HTR
5B,HTR7,LMNA,HTT,CHRM1,CYP2D26,CYP2C8,ADRA1B,SIGMAR1,CHRM3,TP53,CHRM4,AMPC,PMP22,MAPT,FTL,KMT2A,MEN1,NPSR1,MTOR,DRD3,ADRA2B,ADRA1D,ADRA2C,KCNJ5,KCNJ6,ADRB1,ADRB2,ADRB3,PGRMC1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,"Ion channel","Unclassified protein","Other nuclear protein","Transcription factor","Other cytosolic protein","Epigenetic regulator","Cytochrome P450","Family A
 G protein-coupled receptor","Electrochemical transporter","Voltage-gated ion channel",Kinase,Hydrolase,Reader,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","SLC superfamily of 
solute carriers","Potassium channels","Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Protein Kinase",Bromodomain,"Cytochrome P450 family 3A","Monoamine recep
tor","SLC06 neurotransmitter transporter family","Inwardly rectifying potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 family 2C","TK
 protein kinase group","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 3A4","Adrenergic receptor","Acetylcholine receptor","Dopamine receptor","Cytochrome P45
0 2D18","Cytochrome P450 2D6","Histamine receptor","Cytochrome P450 2D3","Cytochrome P450 1A1","Serotonin receptor","Cytochrome P450 2C19","Tyrosine protein kinase Ret family","Cytochrome P450 2D2","C
ytochrome P450 2C8","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Other protein targets","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Catalytic rece
ptors","Sigma receptors","Kinases (EC 2.7.x.x)","CYP3 family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Dopamine receptors","SLC6 neurotransmitter transporter family","Potassium channels",
"CYP2 family: drug metabolising subset","Histamine receptors","CYP1 family","5-Hydroxytryptamine receptors","Glycoprotein hormone receptors","Receptor kinases","Neuropeptide S receptor",Atypical,"Mono
amine transporter subfamily","Inwardly rectifying potassium channels","TK: Tyrosine kinase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","FRAP sub
family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,Hemostasis,"Developmental Biology","Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","Metabolism of lipids","Signa
ling by GPCR","Transmission across Chemical Synapses","Biological oxidations","Infectious disease","Platelet activation","signaling and aggregation","Disorders of transmembrane transporters","Nervous 
system development",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Membrane Trafficking","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Neurotr
ansmitter clearance","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Leishmania infection","Platelet Aggregation (Plug Formation)","SLC tr
ansporter disorders","Axon guidance","M Phase","Generic Transcription Pathway","SARS-CoV Infections","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","tra
ns-Golgi Network Vesicle Budding","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","GABA receptor activation","Cytochrome P450 - 
arranged by substrate type","Leishmania parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","RET sign
aling","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Potential therapeutics for SARS","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynapti
c events","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by TP53","Biosynthesis of maresins","Amine ligand-binding receptors","GABA B receptor activation",Xenobiotics,"Anti-inflamma
tory response favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","R
egulation of TP53 Activity","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Dopamine receptors","Activation of GABAB receptors","CYP2E1 reactions","ADORA2B medi
ated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Histamine receptors","Nuclear Envelope (NE) Reassembly","Stabiliz
ation of p53","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Env
elope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD2,HRH1,HTR1A,HTR2A,HTR2C,HTR6,KCNJ10,PGRMC1,SIGMAR1,SLC6A2,SLC6A4}

> <broad_moa>
{"tricyclic antidepressant"}

> <synonyms>
{"Nortriptyline hydrochloride",894-71-3,894713,"894 71 3",Pamelor,"Desmethylamitriptyline hydrochloride",Allegron,Nortrilen,Altilev,"Nortriptyline Hcl","Nortriptyline (hydrochloride)",Acetexa,Sensival
,Vividyl,"Aventyl allegron","Ateben hydroch",SAM002554915,Prestw-254,CPD000058486}

> <pdid>
PD009970

> <targets>
{Apoptosis,Autophagy,Drug Metabolite}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{441358,657214,13468}

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
32266

> <plate>
HYCPK24636

> <well>
I14

> <supplier_cmpd_name>
9-Aminoacridine

> <ctcr_id>
16012

> <supplier_cmpd_id>
HY-B1422

> <smiles>
Nc1c2ccccc2nc3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Aminacrine,HY-B1422,9-Aminoacridine,9-Aminoacridine}

> <pdid>
PD001576

> <targets>
{Bacterial,HIV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
CCI_2022

> <id>
32267

> <plate>
HYCPK24634

> <well>
D18

> <supplier_cmpd_name>
2-Ethoxybenzamide

> <ctcr_id>
10945

> <supplier_cmpd_id>
HY-B1428

> <smiles>
CCOc1ccccc1C(=O)N

> <pd_targets>
{LEF}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{2-ETHOXYBENZAMIDE,2ETHOXYBENZAMIDE,ethenzamide,938-73-8,938738,o-Ethoxybenzamide,oEthoxybenzamide,"Benzamide, 2-ethoxy-","Benzamide, 2ethoxy",Ethbenzamide,Etenzamide,Ethenzamid,Anovigam,Lucamide,Etam
ide,Ethosalicyl,Etosalicil,Etosalicyl,Katagrippe,Pirosolvina,Protopyrin,Trancalgyl,Etocil,Eusal,Benzamide,o,T0058}

> <pdid>
PD001114

> <targets>
{COX,Others}

> <classes>
{Immunology/Inflammation,Neuroscience,Others}

> <pubchem_cids>
{3282}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    6.5002   -8.2537    0.0000 C   0  0
    5.2012   -7.5037    0.0000 C   0  0
    5.2002   -6.0029    0.0000 C   0  0
    3.9005   -5.2525    0.0000 N   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.1983   -3.0012    0.0000 O   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
CCI_2022

> <id>
32268

> <plate>
HYCPK24644

> <well>
E13

> <supplier_cmpd_name>
Chlorpropamide

> <ctcr_id>
5029

> <supplier_cmpd_id>
HY-B1429

> <smiles>
CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1

> <pd_targets>
{TSHR,THRB,LMNA,NFKB1,NPSR1,CYP3A4,SLC22A6,ABCC8,KCNJ11}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Other nuclear protein","Other cytosolic protein",Enzyme,Transporter,"Ion channel","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450
","Electrochemical transporter","Primary active transporter","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC super
family of solute carriers","ATP-binding cassette","Potassium channels","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 
family 3A","SLC22 family of organic cation and anion transporters","ABCC subfamily","Inwardly rectifying potassium channel","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide recept
or","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Glycoprotein
 hormone receptors","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP3 family","SLC22 family of organic cation and anion transporters","ABCC subfamily","Organic anion transporters (OATs)"
}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Cell Cycle","Immune System",Metabolism,"Transport of small molecules","Infectious disease","Post-translational protein modification",Mitotic,"Cytokine Signaling in I
mmune system","Metabolism of lipids","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Leishmania infection",SUMOylation,"M Phase","Signaling by Interleukins","Biosynth
esis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and amine compounds","ABC transporter disorders","Leishmania parasite growth and survival","S
UMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Defective AB
CC8 can cause hypo- and hyper-glycemias","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","Mitotic Anaphase","Interleukin-1 signaling","Bio
synthesis of maresins","Organic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis
 of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ10}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{94-20-2,94202,Chloropropamide,Diabinese,Chlorpropamid,Diabenese,Glucamide,Meldian,Chlorodiabina,Chloronase,Diabeneza,Diabetoral,Adiaben,Catanil,Diabaril,Dynalase,Insulase,Melitase,Diabechlor,Diabenal
,Mellinese,Millinese,Asucrol,Glise,T0490,SAM002554890,1500185,Prestw-323,Chlorpropamide,CPD000058364,CHLORPROPAMIDE}

> <pdid>
PD002423

> <targets>
{Na+/K+ ATPase}

> <classes>
{antidiabetic,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2727}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4968    2.4352    0.0000 N   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  6
 12 14  1  0
 14  8  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
CCI_2022

> <id>
32269

> <plate>
HYCPK24636

> <well>
O18

> <supplier_cmpd_name>
7-Aminocephalosporanic acid

> <ctcr_id>
1978

> <supplier_cmpd_id>
HY-B1434

> <smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"beta lactamase inhibitor"}

> <synonyms>
{7-AMIN,7AMIN,"7-Aminocephalosporanic acid","7Aminocephalosporanic acid",957-68-6,957686,7-ACA,7ACA,"7-Aminocephalosporinic acid","7Aminocephalosporinic acid",7-ACS,7ACS,"7beta-Aminocephalosporanic ac
id","7betaAminocephalosporanic acid",UNII-9XI67897RG,UNII9XI67897RG,CHEBI:2255,"(7R)-7-aminocephalosporanic acid","(7R)7aminocephalosporanic acid",MFCD00005177,(7R)-7-Aminocephalosporanate,(7R)7Aminoc
ephalosporanate,Ceph,T0989,Prestw-424,"Cephalosporanic acid, 7-amino"}

> <pdid>
PD000302

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{441328,7058093}

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  1  0  0  0
    7.6134   -3.1390    0.0000 C   0  0
    8.8130   -4.0395    0.0000 C   0  0
    8.3272   -5.4587    0.0000 C   0  0
    9.1898   -6.6858    0.0000 O   0  0
    6.8274   -5.4352    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  2  3
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 20 19  1  6
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
32270

> <plate>
HYCPK24633

> <well>
I18

> <supplier_cmpd_name>
Canrenone

> <ctcr_id>
2991

> <supplier_cmpd_id>
HY-B1438

> <smiles>
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCC(=O)O5

> <pd_targets>
{NR3C2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{"mineralocorticoid receptor antagonist"}

> <synonyms>
{CANRENONE,976-71-6,976716,Aldadiene,UNII-78O20X9J0U,UNII78O20X9J0U,"Spironolactone Related Compound A",78O20X9J0U,MFCD00071735,Luvion,"NSC 261713",SC-9376,SC9376,DSSTox_CID_25930,DSSToxCID25930,DSSTo
x-CID-25930,"DSSTox CID 25930",DSSTox_RID_81231,DSSToxRID81231,DSSTox-RID-81231,"DSSTox RID 81231","Aldadiene (VAN)",DSSTox_GSID_45930,DSSToxGSID45930,DSSTox-GSID-45930,"DSSTox GSID 45930",Canrenonum,
Canrenona,"Canrenone (USAN:INN)",Prestw-1259,Canrenone}

> <pdid>
PD000548

> <targets>
{Endogenous Metabolite,Mineralocorticoid Receptor}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{13789}

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
CCI_2022

> <id>
32271

> <plate>
HYCPK24634

> <well>
D20

> <supplier_cmpd_name>
Acetylleucine

> <ctcr_id>
6990

> <supplier_cmpd_id>
HY-B1442

> <smiles>
CC(C)C[C@H](NC(C)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RESTW89,N-Acetyl-L-leucine,NAcetylLleucine,1188-21-2,1188212,acetyl-L-leucine,acetylLleucine,Ac-Leu-OH,AcLeuOH,N-Acetylleucine,NAcetylleucine,L-Acetylleucine,LAcetylleucine,"(S)-2-Acetamido-4-methylp
entanoic acid","(S)2Acetamido4methylpentanoic acid","Leucine, N-acetyl-","Leucine, Nacetyl",N-acetyl-leucine,Nacetylleucine,"Leucine, N-acetyl-, L-","Leucine, Nacetyl, L","(S)-2-Acetylamino-4-methyl-p
entanoic acid","(S)2Acetylamino4methylpentanoic acid",n-acetyl,nacetyl,T1387,T4798,Prestw-896,Acetylleucine}

> <pdid>
PD001441

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{70912}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 S   0  0
    1.3070   -5.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  0
    2.6044   -4.4969    0.0000 O   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
32272

> <plate>
HYCPK24644

> <well>
I5

> <supplier_cmpd_name>
Minoxidil sulfate

> <ctcr_id>
15689

> <supplier_cmpd_id>
HY-B1445

> <smiles>
NC1=NC(=CC(=N)N1OS(=O)(=O)O)N2CCCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1445,"Minoxidil sulfate","Minoxidil sulfate"}

> <pdid>
PD088295

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
32273

> <plate>
HYCPK24633

> <well>
I16

> <supplier_cmpd_name>
Uridine

> <ctcr_id>
6556

> <supplier_cmpd_id>
HY-B1449

> <smiles>
OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O

> <pd_targets>
{FFP,NS1,SLC28A3,SLC28A2,SLC29A1,SLC28A1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,Transferase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC28 and SLC29 families of nucleoside transporters","SLC28 Na+-coupled nucle
oside transport family","SLC29 Facilitative nucleoside transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC28 and SLC29 families of nucleoside transporters","SLC28 family","SLC29 family"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of vitamins",nucleosides,"and related molecules","Transport of nucleosides and free purine and pyrimidine bases across
 the plasma membrane"}

> <broad_targets>
{LSM6,TYMP}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{3083-77-0,3083770,ARABINOFURANOSYLURACIL,"1-pentofuranosylpyrimidine-2,4(1H,3H)-dione","1pentofuranosylpyrimidine2,4(1H,3H)dione",Spongouridin,1-beta-D-Arabinofuranosyluracil,1betaDArabinofuranosylur
acil,Arabinosyluracil,"Uracil arabinoside","Uracil 1-beta-D-arabinofuranoside","Uracil 1betaDarabinofuranoside",26287-69-4,26287694,"Uracil, 1-.beta.-D-ribofuranosyl-","Uracil, 1.beta.Dribofuranosyl",
40,T2221,S2029,Uridine}

> <pdid>
PD000785

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{1177}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
M  END
> <name>
CCI_2022

> <id>
32274

> <plate>
HYCPK24633

> <well>
I14

> <supplier_cmpd_name>
Chlorzoxazone

> <ctcr_id>
1449

> <supplier_cmpd_id>
HY-B1462

> <smiles>
Clc1ccc2OC(=O)Nc2c1

> <pd_targets>
{LMNA,TSHR,NOS2,THPO,CYP1A2,NOS1,KCNN2,KCNN4,NOS3,NPSR1,CMA1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Peptide receptor (family A
 GPCR)","Cytochrome P450 family 1","Potassium channels","Glycohormone receptor","Cytochrome P450 family 1A","Calcium-activated potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P
450 1A1","Neuropeptide receptor",Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","L-Arginine turnover","Cytochrome P450","Voltage-gated ion channels","Glycoprotein hormone receptors","Nitric oxide synthases","CYP1 fam
ily","Potassium channels","Neuropeptide S receptor","Calcium- and sodium-activated potassium channels","Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Cell Cycle",Disease,Hemostasis,Metabolism,"Neuronal System","Signal Transduction",Mitotic,"Infectious disease","Platelet activation","signaling and aggregation","Biological oxidations","Platelet hom
eostasis","Potassium Channels","Signaling by Receptor Tyrosine Kinases","M Phase","Leishmania infection","Infection with Mycobacterium tuberculosis","Platelet Aggregation (Plug Formation)","Phase I - 
Functionalization of compounds","Nitric oxide stimulates guanylate cyclase","Ca2+ activated K+ channels","Signaling by VEGF","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival",
"Response of Mtb to phagocytosis","Cytochrome P450 - arranged by substrate type","VEGFA-VEGFR2 Pathway","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Suppres
sion of phagosomal maturation",Xenobiotics,"VEGFR2 mediated vascular permeability","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Inhibition of nitric ox
ide production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Extracellular matrix organization","Degradation of the extracellul
ar matrix","Activation of Matrix Metalloproteinases"}

> <broad_targets>
{KCNMA1,KCNN4}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{chlorzoxazone,95-25-0,95250,Paraflex,Chloroxazone,Chlorzoxazon,5-Chloro-2-benzoxazolone,5Chloro2benzoxazolone,5-Chloro-2-benzoxazolinone,5Chloro2benzoxazolinone,"2(3H)-Benzoxazolone, 5-chloro-","2(3H
)Benzoxazolone, 5chloro",Biomioran,Escoflex,Myoflexin,Myoflexine,Pathorysin,5-Chloro-2-hydroxybenzoxazole,5Chloro2hydroxybenzoxazole,Mioran,Miotran,Neo,T0577,T1650,SAM002554888,1500188,Prestw-163,Chlo
robenzothiazolinone,Chlorzoxazone,CPD000058269,CHLORZOXAZONE}

> <pdid>
PD002420

> <targets>
{Cytochrome P450}

> <classes>
{muscle relaxant (skeletal),Metabolic Enzyme/Protease}

> <pubchem_cids>
{2733}

$$$$
CCI_2022
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
   14.1698   -8.6406    0.0000 Cl  0  5
   11.6676  -18.7804    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2   1  -1  18   1
M  END
> <name>
CCI_2022

> <id>
32275

> <plate>
HYCPK24636

> <well>
E8

> <supplier_cmpd_name>
Cetylpyridinium (chloride)

> <ctcr_id>
16008

> <supplier_cmpd_id>
HY-B1464

> <smiles>
[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1464,"Cetylpyridinium (chloride)","Cetylpyridinium (chloride)"}

> <pdid>
PD013911

> <targets>
{Bacterial,HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
M  END
> <name>
CCI_2022

> <id>
32276

> <plate>
HYCPK24638

> <well>
N11

> <supplier_cmpd_name>
8-Azaguanine

> <ctcr_id>
5330

> <supplier_cmpd_id>
HY-B1468

> <smiles>
NC1=Nc2[nH]nnc2C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw1,Azaguanine-8,Azaguanine8,"NSC 749",NSC749,T2218,Prestw-1,8-Azaguanine,AZG}

> <pdid>

> <targets>
{Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{8646}

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.5929    1.6086    0.0000 O   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
32277

> <plate>
HYCPK24634

> <well>
D22

> <supplier_cmpd_name>
Isosorbide

> <ctcr_id>
7922

> <supplier_cmpd_id>
HY-B1469

> <smiles>
OC1COC2C(O)COC12

> <pd_targets>
{THRB}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"nitric oxide stimulant"}

> <synonyms>
{SCHEMBL196061,ZINC12358743,SW219090-1,SW2190901,"(3S,3aS,6R,6aR)-hexahydro-furo(3,2-b)furan-3,6-diol","(3S,3aS,6R,6aR)hexahydrofuro(3,2b)furan3,6diol","(3S,3aS,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro(3,2
-b)furan-3,6-diol","(3S,3aS,6R,6aR)2,3,3a,5,6,6ahexahydrofuro(3,2b)furan3,6diol",S4204,Isosorbide}

> <pdid>
PD011997

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{12304541}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -2.4603    4.8674    0.0000 O   0  0
   -3.5121    5.9380    0.0000 C   0  0
   -3.1105    7.3832    0.0000 C   0  0
   -4.9646    5.5636    0.0000 O   0  0
   -0.5492    6.6304    0.0000 C   0  0
    0.9143    6.9591    0.0000 C   0  0
   -1.5653    7.7338    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.1651    0.2500    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30  2  1  0
 30 23  1  0
M  END
> <name>
CCI_2022

> <id>
32278

> <plate>
HYCPK24634

> <well>
F4

> <supplier_cmpd_name>
Fluorometholone acetate

> <ctcr_id>
5858

> <supplier_cmpd_id>
HY-B1471

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{}

> <synonyms>
{"FLUOROMETHOLONE ACETATE",3801-06-7,3801067,Eflone,Flarex,"Oxylone acetate","Fluorometholone 17-acetate","Fluorometholone 17acetate","Fluorometholone acetate (USAN:USP)",UNII-9I50C3I3OK,UNII9I50C3I3O
K,9I50C3I3OK,CHEBI:78354,AI3-52814,AI352814,U-17323,U17323,"U-17,323","U17,323",6alpha-Methyl-9alpha-fluoro-17-acetoxy-21,6alphaMethyl9alphafluoro17acetoxy21,NSC47438,"NSC 47438","U 17323"}

> <pdid>
PD010403

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{240767}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2060    2.9940    0.0000 C   0  0
   -3.9096    3.7502    0.0000 C   0  0
   -3.9131    5.2502    0.0000 C   0  0
   -2.6159    6.0033    0.0000 C   0  0
   -1.3151    5.2565    0.0000 C   0  0
   -0.0178    6.0096    0.0000 O   0  0
   -1.3115    3.7565    0.0000 C   0  0
   -2.6087    3.0033    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  7 29  1  0
 29 30  2  0
 30  4  1  0
M  END
> <name>
CCI_2022

> <id>
32279

> <plate>
HYCPK24634

> <well>
F6

> <supplier_cmpd_name>
Bentiromide

> <ctcr_id>
2622

> <supplier_cmpd_id>
HY-B1493

> <smiles>
OC(=O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c3ccccc3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HPN}

> <broad_moa>
{}

> <synonyms>
{Chymex,"4-(2-benzamido-3- (4-hydroxyphenyl)- propanoyl) aminobenzoic acid","4(2benzamido3 (4hydroxyphenyl) propanoyl) aminobenzoic acid","p-((N-Benzoyl-L-tyrosin)amido)benzoic acid","p((NBenzoylLtyro
sin)amido)benzoic acid","4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid","4((2(Benzoylamino)3(4hydroxyphenyl)1oxopropyl)amino)benzoic acid","PFD (TN)","Bentiromide (JAN/USAN/I
NN)",SCHEMBL1001794,S4388,Bentiromide}

> <pdid>
PD009111

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2329}

$$$$
CCI_2022
  SciTegic11012413012D

 21 25  0  0  0  0            999 V2000
    1.1714   -4.2487    0.0000 C   0  0
   -0.1286   -3.5003    0.0000 C   0  0
   -1.4265   -4.2524    0.0000 C   0  0
   -0.1300   -2.0000    0.0000 C   0  0
   -1.6000   -1.2300    0.0000 C   0  0
   -0.6200   -0.7100    0.0000 O   0  0
    0.3900   -0.7100    0.0000 C   0  0
    0.7526    0.7455    0.0000 O   0  0
    1.3500   -1.2200    0.0000 C   0  0
    1.3700    0.3200    0.0000 C   0  0
    2.7930   -0.1545    0.0000 O   0  0
    2.2900    1.5800    0.0000 C   0  0
    1.4000    2.8300    0.0000 C   0  0
    0.2300    3.9100    0.0000 O   0  0
   -0.1100    2.3500    0.0000 C   0  0
   -1.6100    2.8400    0.0000 C   0  0
   -2.0771    4.2654    0.0000 O   0  0
   -2.5200    1.5700    0.0000 O   0  0
   -1.6100    0.3100    0.0000 C   0  0
   -0.1100    0.7900    0.0000 C   0  0
   -0.1089   -0.2100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19  5  1  0
 19 20  1  0
 20 10  1  0
 20 15  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
32280

> <plate>
HYCPK24641

> <well>
M14

> <supplier_cmpd_name>
Picrotoxinin

> <ctcr_id>
2591

> <supplier_cmpd_id>
HY-B1494

> <smiles>
CC(=C)C1C2OC(=O)C1C3(O)CC4OC45C(=O)OC2C35C

> <pd_targets>
{HTR3A,HTR3B,GLRA2,GLRB,GLRA3,GLRA1,AMPC}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Hydrolase,"5HT3 receptor","Glycine receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","5-HT<sub>3</sub> receptors","Glycine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission"}

> <broad_targets>
{GLRA1,GLRA2,GLRA3,GLRB,HTR3A,HTR3B}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{picrotoxinin,Picrotoxinine,17617-45-7,17617457,SCHEMBL22645243,NSC129537,MCULE-1048308281,MCULE1048308281,NSC-129537,SW199118-2,SW1991182,S4405,Picrotoxinin}

> <pdid>
PD001901

> <targets>
{Others,Chloride Channel,GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4816}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    7.8083   -0.6274    0.0000 *   0  0
    5.3077   -0.6882    0.0000 N   0  0
    4.0197   -1.4569    0.0000 C   0  0  2  0  0  0
    3.2676   -2.7548    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  3  1  0
  5  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
A    1
0.5H2SO4
M  END
> <name>
CCI_2022

> <id>
32281

> <plate>
HYCPK24642

> <well>
O9

> <supplier_cmpd_name>
Tranylcypromine (hemisulfate)

> <ctcr_id>
16156

> <supplier_cmpd_id>
HY-B1496

> <smiles>
['0.5H2SO4'].N[C@@H]1C[C@H]1c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"dl-Tranylcypromine hemisulfate","trans-2-Phenylcyclopropylamine hemisulfate salt",HY-B1496,"Tranylcypromine (hemisulfate)","Tranylcypromine (hemisulfate)"}

> <pdid>
PD013254

> <targets>
{Histone Demethylase,Monoamine Oxidase}

> <classes>
{Epigenetics,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    3.8989   -0.7502    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
M  END
> <name>
CCI_2022

> <id>
32282

> <plate>
HYCPK24644

> <well>
O12

> <supplier_cmpd_name>
2,2,2-Trichloroethanol

> <ctcr_id>
16195

> <supplier_cmpd_id>
HY-B1500

> <smiles>
OCC(Cl)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1500,"2,2,2-Trichloroethanol","2,2,2-Trichloroethanol"}

> <pdid>
PD001178

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15  7  2  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
32283

> <plate>
HYCPK24642

> <well>
O11

> <supplier_cmpd_name>
Acefylline

> <ctcr_id>
2112

> <supplier_cmpd_id>
HY-B1505

> <smiles>
CN1C(=O)N(C)c2ncn(CC(O)=O)c2C1=O

> <pd_targets>
{ADORA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADORA1}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{652-37-9,652379,"652 37 9","Theophylline-7-acetic acid","Theophylline7acetic acid","Theophylline 7 acetic acid",Acephylline,"Theophyllineacetic acid","Theophyllin-7-ylacetic acid","Theophyllin7ylacet
ic acid","Theophyllin 7 ylacetic acid",7-(Carboxymethyl)theophylline,7(Carboxymethyl)theophylline,"7 (Carboxymethyl)theophylline","7-Theophyllinylacetic acid","7Theophyllinylacetic acid","7 Theophylli
nylacetic acid","7-Theophyllineacetic acid","7Theophyllineacetic acid","7 Theophyllineacetic acid",UNII-M494UE2YEP,UNIIM494UE2YEP,"UNII M494UE2YEP","NSC 52996",(1,3-Dimeth,3Dimeth,"3 Dimeth",T2205,Pre
stw-1507,Acefylline}

> <pdid>
PD000487

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE),Protein Arginine Deiminase}

> <classes>
{Epigenetics,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{69550}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
M  END
> <name>
CCI_2022

> <id>
32284

> <plate>
HYCPK24645

> <well>
F5

> <supplier_cmpd_name>
Vitamin K4

> <ctcr_id>
11130

> <supplier_cmpd_id>
HY-B1508

> <smiles>
c12c(c(cc(c1OC(=O)C)C)OC(=O)C)cccc2

> <pd_targets>
{HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetomenaphthone,"Vitamin K4","Menadiol diacetate",573-20-6,573206,Kapilin,"2-Methylnaphthalene-1,4-diyl diacetate","2Methylnaphthalene1,4diyl diacetate",Adaprin,Kapilon,Kayvite,Pafavit,"Prokayvit or
al","Kativ powder","Vitamin K diacetate",Davitamon-K,DavitamonK,"Vitavel K",Davitamon-K-ora,DavitamonKora,T2570,"Menadiol Diacetate"}

> <pdid>
PD014411

> <targets>
{VK4,Apoptosis,Endogenous Metabolite}

> <classes>
{Metabolism,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11310}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 F   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0238    7.8689    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
 10  4  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 10  1  0
M  END
> <name>
CCI_2022

> <id>
32285

> <plate>
HYCPK24634

> <well>
F8

> <supplier_cmpd_name>
3'-Fluoro-3'-deoxythymidine

> <ctcr_id>
13659

> <supplier_cmpd_id>
HY-B1516

> <smiles>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H](F)[C@@H](CO)O2

> <pd_targets>
{TMK}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis marker"}

> <synonyms>
{'DEOXY3'FLUOROTHYMIDIN,Alovudine,25526-93-6,25526936,3'-DEOXY-3'-FLUOROTHYMIDINE,3'DEOXY3'FLUOROTHYMIDINE,3'-Fluoro-3'-deoxythymidine,3'Fluoro3'deoxythymidine,FddT,FddThD,3'F-TdR,3'FTdR,UNII-PG53R0DW
DQ,UNIIPG53R0DWDQ,"Thymidine, 3'-deoxy-3'-fluoro-","Thymidine, 3'deoxy3'fluoro","CL 184824",PG53R0DWDQ,3'-Fluorodeoxythymidine,3'Fluorodeoxythymidine,CHEMBL105318,FLT,MIV-310,MIV310,NSC-14002,NSC14002
,T4683,3'-Deoxy-3'-fluorothymidine}

> <pdid>
PD014788

> <targets>
{Antiviral,Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{33039}

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 S   0  0
   -6.4964   -0.7591    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
M  END
> <name>
CCI_2022

> <id>
32286

> <plate>
HYCPK24636

> <well>
B17

> <supplier_cmpd_name>
Thiacetazone

> <ctcr_id>
14470

> <supplier_cmpd_id>
HY-B1526

> <smiles>
CC(=O)Nc1ccc(\C=N\NC(=S)N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Thioacetazone,Amithiozone,HY-B1526,Thiacetazone,Thiacetazone}

> <pdid>
PD013977

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.6923    1.5023    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
    1.2953    3.7535    0.0000 C   0  0
    1.2948    5.2536    0.0000 C   0  0
    2.5936    6.0040    0.0000 C   0  0
    3.8929    5.2545    0.0000 C   0  0
    5.1916    6.0050    0.0000 N   0  0
    3.8935    3.7545    0.0000 C   0  0
    2.5947    3.0040    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
CCI_2022

> <id>
32287

> <plate>
HYCPK24634

> <well>
F10

> <supplier_cmpd_name>
Fuchsine base (monohydrochloride)

> <ctcr_id>
15979

> <supplier_cmpd_id>
HY-B1539A

> <smiles>
Cl.Cc1cc(ccc1N)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Magenta base monohydrochloride","Basic Fuchsin monohydrochloride","Rosaniline Base monohydrochloride",HY-B1539A,"Fuchsine base (monohydrochloride)","Fuchsine base (monohydrochloride)"}

> <pdid>
PD028008

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
32288

> <plate>
HYCPK24644

> <well>
O14

> <supplier_cmpd_name>
Benzamil (hydrochloride)

> <ctcr_id>
153

> <supplier_cmpd_id>
HY-B1546A

> <smiles>
Cl.Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW65,"RESTW 65","Benzamil hydrochloride",161804-20-2,161804202,"161804 20 2","Benzamil HCl","Benzamil (hydrochloride)","Benzylamiloride (hydrochloride)",UNII-I7L324A070,UNIII7L324A070,"UNII I7L324
A070",I7L324A070,N-(Benzylamidino)-3,N(Benzylamidino)3,5-diami,5diami,Prestw-657}

> <pdid>

> <targets>
{Na+/Ca2+ Exchanger,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5702295}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -7.9382    2.9695    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
  -10.1554    1.9823    0.0000 N   0  0
   -9.1517    0.8676    0.0000 C   0  0
   -9.4550   -0.5995    0.0000 N   0  3
  -10.8786   -1.0720    0.0000 O   0  0
   -8.3343   -1.5966    0.0000 O   0  5
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 12  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  17   1  19  -1
M  END
> <name>
CCI_2022

> <id>
32289

> <plate>
HYCPK24636

> <well>
D11

> <supplier_cmpd_name>
Benznidazol

> <ctcr_id>
11043

> <supplier_cmpd_id>
HY-B1548

> <smiles>
C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]

> <pd_targets>
{AMPC,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Cy
tochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{AS-68694,AS68694,QC-10765,QC10765,ST069365,CS-0013411,CS0013411,FT-0662547,FT0662547,BENZNIDAZOLE,22994-85-0,22994850,Radanil,Benznidazol,Benzonidazole,Benznidazolum,"Ro 07-1051","Ro 071051","1H-Imid
azole-1-acetamide, 2-nitro-N-(phenylmethyl)-","1HImidazole1acetamide, 2nitroN(phenylmethyl)",N-Benzyl-2-nitroimidazole-1-acetamide,NBenzyl2nitroimidazole1acetamide,N-Benzyl-2-nitro,NBenzyl2nitro,T4982
,Benznidazole}

> <pdid>
PD014256

> <targets>
{antiprotozoal,Antibiotic,Parasite}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{31593}

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
   12.9003   -2.2475    0.0000 Cl  0  5
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  3
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
32290

> <plate>
HYCPK24641

> <well>
I13

> <supplier_cmpd_name>
Bifemelane (hydrochloride)

> <ctcr_id>
874

> <supplier_cmpd_id>
HY-B1558A

> <smiles>
[Cl-].C[NH2+]CCCCOc1ccccc1Cc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"bifemelane hydrochloride",62232-46-6,62232466,"Bifemelane HCl",Celeport,Alnert,"Bifemelane (hydrochloride)","4-(2-benzylphenoxy)-N-methylbutan-1-amine hydrochloride","4(2benzylphenoxy)Nmethylbutan1a
mine hydrochloride",UNII-2N52S01UFY,UNII2N52S01UFY,MCI-2016,MCI2016,E-0687,E0687,2N52S01UFY,SMR000449269,CPD000449269,MLS000758314,ML,SAM001247052}

> <pdid>

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
{6917789,43962}

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5800    0.0304    0.0000 C   0  0
   -1.2638   -2.2496    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16  8  1  0
M  END
> <name>
CCI_2022

> <id>
32291

> <plate>
HYCPK24634

> <well>
F12

> <supplier_cmpd_name>
Butopyronoxyl

> <ctcr_id>
14118

> <supplier_cmpd_id>
HY-B1575

> <smiles>
CCCCOC(=O)C1=CC(=O)CC(C)(C)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1575,Butopyronoxyl,Butopyronoxyl}

> <pdid>
PD000111

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9983    0.0000 C   0  0
   -3.9211   12.7522    0.0000 C   0  0
   -3.9242   14.2522    0.0000 C   0  0
   -2.6202   12.0053    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
32292

> <plate>
HYCPK24641

> <well>
A4

> <supplier_cmpd_name>
(Z)-Capsaicin

> <ctcr_id>
1724

> <supplier_cmpd_id>
HY-B1583

> <smiles>
COc1cc(CNC(=O)CCCC\C=C/C(C)C)ccc1O

> <pd_targets>
{TRPV1,HSD17B10,ALDH1A1,KCNA1,TRPV2,TRPV4,LMNA,YARS1,MAPT,PTGS1,MAPK1,CYP3A4,ALOX15,MT-ND1,KCNA7,KCNA2,RORC,ALOX5,KMT2A,MEN1,TRPM8,CYP1A2,KCNC1,CFTR,TP53,CYP2D6,CYP2C19,CYP2C9,LEF,CASP1,KDM4E,GAA}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Epigenetic regulator","Voltage-gated ion channel",Oxidoreductase,Ligase,Kinase,"Cytochrome P450","Nuclea
r receptor",Reader,"Other ion channel","Transient receptor potential channel","Potassium channels","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytoc
hrome P450 family 1","Chloride channel","Voltage-gated potassium channel","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family
 1A","Cystic fibrosis transmembrane conductance regulator","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","CMGC p
rotein kinase ERK1",Protease,Eraser,Hydrolase,"Cytochrome P450 family 2","Cysteine protease","Metallo protease","Lysine demethylase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine p
rotease CA clan","Metallo protease MAE clan","Cysteine protease CD clan","Jumonji domain-containing","Cytochrome P450 2D6","Cytochrome P450 2C19","Cysteine protease C1A family","Cytochrome P450 2C9","
Metallo protease M34 family","Cysteine protease C14 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","Other ion channels","Transient Receptor Poten
tial channels","Potassium channels",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP1 family","Chloride channels","Vo
ltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)",CFTR,"ERK subfamily","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","CYP2 family: d
rug metabolising subset","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C14: Caspase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Neuronal System","Cell Cycle","Metabolism of proteins","Immune System","Gene expression (Transcription)",Autophagy,"Ion channel transport","Metabolism of am
ino acids and derivatives","Biological oxidations","Potassium Channels",Mitotic,Translation,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","The citric acid (TCA)
 cycle and respiratory electron transport","RNA Polymerase II Transcription",Macroautophagy,"Stimuli-sensing channels","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds"
,"Voltage gated Potassium channels","M Phase","tRNA Aminoacylation","Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Biosynthesi
s of specialized proresolving mediators (SPMs)","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Generic Transcription Pathway",
"Selective autophagy","TRP channels","Ethanol oxidation","Mitotic Metaphase and Anaphase","Cytosolic tRNA aminoacylation","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metab
olism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type",
Aggrephagy,"Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","B
iosynthesis of DPAn-3 SPMs","Complex I biogenesis","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated",Disease,"Cell Cycle Ch
eckpoints","Infectious disease","Diseases of metabolism","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage che
ckpoint","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Glycogen storage diseases","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Gen
es","Glycogen storage disease type II (GAA)","Stabilization of p53","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP
1"}

> <broad_targets>
{CFTR,TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{Zucapsaicin,25775-90-0,25775900,Civamide,cis-Capsaicin,cisCapsaicin,(Z)-Capsaicin,(Z)Capsaicin,(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide,(Z)N(4Hydroxy3methoxybenzyl)8methylnon6enamide,U
NII-15OX67P384,UNII15OX67P384,(Z)-N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide,(Z)N((4hydroxy3methoxyphenyl)methyl)8methylnon6enamide,15OX67P384,"BRN 4261852",Civanex,(6Z)-N-((4-hyd,(6Z
)N((4hyd,T1109,T1062,SAM001246970,Capsaicin,CPD000449294}

> <pdid>
PD001884

> <targets>
{HSV,TRP Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{1548942}

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
   12.9003   -1.1200    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
32293

> <plate>
HYCPK24644

> <well>
G22

> <supplier_cmpd_name>
Chloroprocaine (hydrochloride)

> <ctcr_id>
15674

> <supplier_cmpd_id>
HY-B1604

> <smiles>
Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Chloroprocaine (hydrochloride)",HY-B1604,"Chloroprocaine (hydrochloride)","Chloroprocaine (hydrochloride)"}

> <pdid>
PD009768

> <targets>
{Na+/K+ ATPase}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 C   0  0
    5.7932    0.3704    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
32294

> <plate>
HYCPK24639

> <well>
J10

> <supplier_cmpd_name>
Corticosterone

> <ctcr_id>
737

> <supplier_cmpd_id>
HY-B1618

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

> <pd_targets>
{NR3C1,NFKB1,HIF1A,THPO,SIGMAR1,SHBG,SERPINA6,AR,NR3C2,CYP3A4,HSD17B10,NS1,SLC22A2,MTOR,SLC22A1,SLCO1A1,SLC22A3,BLM,LMNA,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Unclassified protein","Membrane receptor","Secreted protein",Enzyme,Transporter,"Other nuclear protein","Nuclear receptor","Cytochrome P450",Oxidored
uctase,"Electrochemical transporter",Kinase,"Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3","SLC superfamily of solute carriers","Protein Kinase","Nuclear hormone receptor subfamily 
3 group C","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear h
ormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Cytochrome P450 3A4","Atypical protein ki
nase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Sigma receptors","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Steroid hormone rec
eptors","CYP3 family","SLC22 family of organic cation and anion transporters",Atypical,"3C. 3-Ketosteroid receptors","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinase
s (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cellular responses to external stimuli",Hemostasis,Disease,Metabolism,"Metabolism of proteins","Transport of small molecules","DNA Repair","Cell Cyc
le","Neuronal System","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Platelet activation","signaling and aggregation","Infectious disease","Met
abolism of lipids","Post-translational protein modification","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","DNA Double-Strand Break Repair",Mitotic,"Transmission a
cross Chemical Synapses","Generic Transcription Pathway","Signaling by Interleukins","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","Metabolism of steroid
s",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Homology
 Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","FOXO-mediated transcription","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Metabolism of steroid hormones","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DH
A-derived SPMs","Organic cation/anion/zwitterion transport","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and An
aphase","Activation of NMDA receptors and postsynaptic events","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Interleukin-1 signaling","Glucocorticoid biosynthesis",
"RUNX2 regulates bone development","SUMOylation of intracellular receptors","Biosynthesis of maresins","Organic cation transport","Regulation of TP53 Activity","HDR through Homologous Recombination (H
RR)","Mitotic Anaphase","Post NMDA receptor activation events","MAP3K8 (TPL2)-dependent MAPK1/3 activation","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs","Regulation
 of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Degradation","Presyna
ptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HSD11B1,NCOA1,NR3C2}

> <broad_moa>
{"mineralocorticoid receptor agonist"}

> <synonyms>
{RESTW43,CORTICOSTERONE,50-22-6,50226,17-Deoxycortisol,17Deoxycortisol,"Reichstein's substance H","Kendall's compound B",Corticosteron,"11beta,21-Dihydroxyprogesterone","11beta,21Dihydroxyprogesterone
","Compound B","Reichstein's B","(11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione","(11beta)11,21Dihydroxypregn4ene3,20dione",11-Hydroxycorticoaldosteron,11Hydroxycorticoaldosteron,T0948L,SAM001246879,P
restw-432,Corticosterone,CPD000058318}

> <pdid>
PD002785

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5753}

$$$$
CCI_2022
  SciTegic11012413012D

  9  7  0  0  0  0            999 V2000
    7.7000    0.0007    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.5969   -1.5008    0.0000 C   0  0
    1.2968   -2.2490    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 S   0  0
    3.9000    2.2500    0.0000 S   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
M  CHG  2   1   1   9  -1
M  END
> <name>
CCI_2022

> <id>
32295

> <plate>
HYCPK24636

> <well>
A4

> <supplier_cmpd_name>
Ditiocarb sodium

> <ctcr_id>
14465

> <supplier_cmpd_id>
HY-B1637

> <smiles>
[Na+].CCN(CC)C(=S)[S-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium diethyldithiocarbamate",HY-B1637,"Ditiocarb sodium","Ditiocarb sodium"}

> <pdid>
PD158843

> <targets>
{HIV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 C   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -4.0317   -0.7359    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 11  1  0
M  END
> <name>
CCI_2022

> <id>
32296

> <plate>
HYCPK24633

> <well>
L13

> <supplier_cmpd_name>
Enoximone

> <ctcr_id>
14004

> <supplier_cmpd_id>
HY-B1639

> <smiles>
CSc1ccc(cc1)C(=O)C2=C(C)NC(=O)N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1639,Enoximone,Enoximone}

> <pdid>
PD002748

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2570    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 16 18  2  0
 18  7  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
32297

> <plate>
HYCPK24643

> <well>
M9

> <supplier_cmpd_name>
Ethacrynic acid

> <ctcr_id>
3094

> <supplier_cmpd_id>
HY-B1640

> <smiles>
CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl

> <pd_targets>
{RECQL,RORC,FFP,PLIN1,GSTP1,GROES,GROL,LMNA,HIF1A,CYP2C9,ABCC2,HSPD1,HSPE1,ALDH1A1,TGR,NPSR1,ABHD5,PLIN5,TSHR,MAPT,LEF,GSTO1,GSTA1,MAP2K6,ATM,GALE,AKR1B1,ALD,HTT,ABCC3,SLC12A1,ATP1A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Other nuclear protein",Transporter,"Other cytosolic protein","Membrane receptor","Nuclear receptor",Transferase,"Cytochrome P450","Primary active
 transporter",Oxidoreductase,"Family A G protein-coupled receptor",Protease,Kinase,Isomerase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","ATP-bindin
g cassette","Peptide receptor (family A GPCR)","Metallo protease","Protein Kinase","SLC superfamily of solute carriers","P-type ATPase","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 
family 2C","ABCC subfamily","Short peptide receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","STE protein kinase group","Atypical protein kinase group","SLC12 family of cat
ion-coupled chloride transporters","Sodium potassium ATPase","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Neuropeptide receptor","Metallo protease M34 family","STE pr
otein kinase STE7 family","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","G protein-coupled receptors","2.5.1.18 Glutathione transferases","Kinases (EC 2
.7.x.x)","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","P-type ATPases","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","ABCC subfamily","Neuropeptide S re
ceptor","Glycoprotein hormone receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"SLC12 family of cation-coupled chloride transporters","P2C P-type ATPases","STE7
 family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Na<sup>+</sup>/K<sup>+</sup>-ATPases,"Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Cell Cycle","Cellular responses to external stimuli",Disease,"Neuronal System","Immune System","RNA Polymerase II Transcription","Metabolism of lipids","
Biological oxidations",Mitotic,"Cellular responses to stress","Disorders of transmembrane transporters","Infectious disease","Transmission across Chemical Synapses","Cytokine Signaling in Immune syste
m","Cell Cycle Checkpoints","Diseases of metabolism","Generic Transcription Pathway","Triglyceride metabolism","Phase II - Conjugation of compounds","M Phase","Cellular response to hypoxia","Phase I -
 Functionalization of compounds","ABC transporter disorders","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Signalin
g by Interleukins","G1/S DNA Damage Checkpoints","Diseases of glycosylation","Metabolism of steroids","SLC transporter disorders","SARS-CoV Infections","Transcriptional regulation by RUNX3","Triglycer
ide catabolism","Glutathione conjugation","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","De
fective ABCC2 causes DJS","Ethanol oxidation","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Interleukin-12 f
amily signaling","Transcriptional Regulation by TP53","p53-Dependent G1/S DNA damage checkpoint","Diseases associated with glycosylation precursor biosynthesis","Metabolism of steroid hormones","Trans
criptional Regulation by MECP2","Bile acid and bile salt metabolism","Defective SLC12A1 causes Bartter syndrome 1 (BS1)","Potential therapeutics for SARS","RUNX3 Regulates Immune Response and Cell Mig
ration","Mitotic Anaphase",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Interleukin-12 signaling","Regulation of TP53 Activi
ty","p53-Dependent G1 DNA Damage Response","Defective GALE can cause Epimerase-deficiency galactosemia (EDG)","Pregnenolone biosynthesis","Regulation of MECP2 expression and activity","Recycling of bi
le acids and salts","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Gene and protein expressi
on by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Activity through Acetylation","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP
53 Acetylation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ATP1A1,SLC12A1}

> <broad_moa>
{"sodium/potassium/chloride transporter inhibitor"}

> <synonyms>
{"ETHACRYNIC ACID","Etacrynic Acid",58-54-8,58548,ethacrynate,"Etacrinic acid",Edecrin,Hydromedin,Crinuryl,Edecril,Edecrina,Endecril,Hidromedin,Otacril,Taladren,Mingit,Reomax,Uregit,"Etakrinic acid","
Methylenebutyrylphenoxyacetic acid",MK-595,MK595,T4564,SAM002264611,1500287,Prestw-259,"Ethacrynic acid",CPD000058600}

> <pdid>
PD002338

> <targets>
{Calcium Channel,Gutathione S-transferase,NF-ºB}

> <classes>
{diuretic,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{3278}

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   11.6243   -2.2458    0.0000 I   0  5
    7.1091   -5.2863    0.0000 C   0  0
    6.7654   -4.3473    0.0000 C   0  0
    7.7279   -3.1968    0.0000 C   0  0
    5.2871   -4.0883    0.0000 N   0  3
    4.3246   -5.2388    0.0000 C   0  0
    4.7712   -2.6789    0.0000 C   0  0
    3.2929   -2.4200    0.0000 C   0  0
    2.7771   -1.0106    0.0000 C   0  0
    1.7946   -2.1834    0.0000 C   0  0
    0.8097   -2.0102    0.0000 N   0  0
    2.3079   -3.5928    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.7424    0.1386    0.0000 C   0  0
    3.2302    1.5484    0.0000 C   0  0
    4.1949    2.6970    0.0000 C   0  0
    5.6720    2.4357    0.0000 C   0  0
    6.1843    1.0259    0.0000 C   0  0
    5.2195   -0.1226    0.0000 C   0  0
    5.8104   -5.5260    0.0000 C   0  0
    4.8470   -6.6757    0.0000 C   0  0
    6.7953   -5.6993    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
M  CHG  2   1  -1   5   1
M  END
> <name>
CCI_2022

> <id>
32298

> <plate>
HYCPK24634

> <well>
F14

> <supplier_cmpd_name>
Isopropamide (iodide)

> <ctcr_id>
2932

> <supplier_cmpd_id>
HY-B1667

> <smiles>
[I-].CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c2ccccc2)C(C)C

> <pd_targets>
{CTDSP1,KDM4E,LMNA,CHRM2,CYP2D6,CHRM1,CHRM3,CHRM4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Membrane receptor",Phosphatase,Eraser,"Family A G protein-coupled receptor","Cytochrome P450","Protein Phosphatase","Lysine demethylase","Small 
molecule receptor (family A GPCR)","Cytochrome P450 family 2","Serine/threonine protein phosphatase","Jumonji domain-containing","Monoamine receptor","Cytochrome P450 family 2D","Acetylcholine recepto
r","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","1.14.11.- Histone demethylases","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising
 subset"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Mitotic,"Signaling by GPCR","Biological oxidations","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Mitotic Metaphase and Ana
phase","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Muscari
nic acetylcholine receptors","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Isopropamide Iodide",71-81-8,71818,Darbid,"Isoproponum iodide",Dipramid,Dipramide,Piaccamide,Priamide,Priazimide,Sanulcin,Tyrimide,Isamid,Marygin-M,MaryginM,"Priamide Eupharma",UNII-E0KNA372SZ,UNIIE
0KNA372SZ,"Isopropamide (iodide)",E0KNA372SZ,MLS000069749,"SKF 4",T5051,1500356,Prestw-770,"ISOPROPAMIDE IODIDE","Isopropamide iodide"}

> <pdid>
PD009439

> <targets>
{Others}

> <classes>
{anticholinergic,Others}

> <pubchem_cids>
{6284}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
> <name>
CCI_2022

> <id>
32299

> <plate>
HYCPK24641

> <well>
E14

> <supplier_cmpd_name>
Oxiracetam

> <ctcr_id>
11006

> <supplier_cmpd_id>
HY-B1715

> <smiles>
NC(=O)CN1CC(O)CC1=O

> <pd_targets>
{APEX1,BLM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","DNA Double-Strand Break Repair","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Homologous 
DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{oxiracetam,62613-82-5,62613825,2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide,2(4hydroxy2oxopyrrolidin1yl)acetamide,4-Hydroxy-2-oxopyrrolidine-N-acetamide,4Hydroxy2oxopyrrolidineNacetamide,"ISF 2522","1
-Pyrrolidineacetamide, 4-hydroxy-2-oxo-","1Pyrrolidineacetamide, 4hydroxy2oxo",4-Hydroxy-2-oxo-1-pyrrolidineacetamide,4Hydroxy2oxo1pyrrolidineacetamide,"CGP 21690E",ISF-2522,ISF2522,CT-848,CT848,Oxira
cetam(Rando,T1128,Oxiracetam}

> <pdid>
PD000468

> <targets>
{GABAR,GABA Receptor}

> <classes>
{Membrane transporter/Ion channel,Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4626}

$$$$
CCI_2022
  SciTegic11012413012D

 26 25  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 F   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 F   0  0
    0.0011    1.5002    0.0000 F   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 F   0  0
    1.3011   -0.7502    0.0000 F   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 F   0  0
    2.6011    1.5002    0.0000 F   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 F   0  0
    3.9010   -0.7502    0.0000 F   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 F   0  0
    5.2010    1.5002    0.0000 F   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 F   0  0
    6.5010   -0.7502    0.0000 F   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 F   0  0
    7.8010    1.5002    0.0000 F   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 F   0  0
   11.6988   -0.7502    0.0000 F   0  0
   11.6992    0.7496    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
CCI_2022

> <id>
32300

> <plate>
HYCPK24634

> <well>
F16

> <supplier_cmpd_name>
Perflubron

> <ctcr_id>
14119

> <supplier_cmpd_id>
HY-B1724

> <smiles>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Perfluorooctyl bromide",PFOB,HY-B1724,Perflubron,Perflubron}

> <pdid>
PD008945

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
32301

> <plate>
HYCPK24634

> <well>
F18

> <supplier_cmpd_name>
Phenanthrene

> <ctcr_id>
14120

> <supplier_cmpd_id>
HY-B1727

> <smiles>
c1ccc2c(c1)ccc3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1727,Phenanthrene,Phenanthrene}

> <pdid>
PD125798

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
32302

> <plate>
HYCPK24636

> <well>
I22

> <supplier_cmpd_name>
Phenoxyethanol

> <ctcr_id>
14545

> <supplier_cmpd_id>
HY-B1729

> <smiles>
OCCOc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1729,Phenoxyethanol,Phenoxyethanol}

> <pdid>
PD013834

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0030    7.5008    0.0000 O   0  0
    1.3038    8.2494    0.0000 S   0  0
    1.3069    9.7494    0.0000 O   0  0
    2.6016    7.4972    0.0000 O   0  0
    2.6043    8.9970    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  6
 16 18  1  0
 18  8  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21  4  1  0
 21  7  1  0
 21 22  1  6
 13 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
32303

> <plate>
HYCPK24641

> <well>
G22

> <supplier_cmpd_name>
Pregnenolone monosulfate

> <ctcr_id>
15299

> <supplier_cmpd_id>
HY-B1739

> <smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3²-Hydroxy-5-pregnen-20-one monosulfate",HY-B1739,"Pregnenolone monosulfate","Pregnenolone monosulfate"}

> <pdid>
PD007975

> <targets>
{Autophagy,Cannabinoid Receptor,Endogenous Metabolite,TRP Channel}

> <classes>
{Autophagy,GPCR/G Protein,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    8.8990   -3.2240    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -6.7712    1.1165    0.0000 C   0  0
   -8.2580    0.9183    0.0000 O   0  0
   -7.6935   -2.0117    0.0000 N   0  0
   -7.9647   -3.4878    0.0000 C   0  0
   -6.8223   -4.4598    0.0000 O   0  0
   -9.3784   -3.9919    0.0000 C   0  0  2  0  0  0
   -9.6495   -5.4680    0.0000 C   0  0
  -11.0632   -5.9721    0.0000 C   0  0
  -11.3364   -7.4471    0.0000 C   0  0
  -12.7503   -7.9480    0.0000 C   0  0
  -13.8910   -6.9740    0.0000 C   0  0
  -13.6179   -5.4991    0.0000 C   0  0
  -12.2040   -4.9982    0.0000 C   0  0
  -15.3067   -7.4723    0.0000 O   0  0
  -16.4461   -6.4967    0.0000 C   0  0
  -10.5208   -3.0199    0.0000 N   0  0
   -4.9973   -3.8571    0.0000 O   0  0
    6.3990   -3.2240    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  1
 19 20  1  0
 16 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 24 34  1  6
 15 35  1  6
M  END
> <name>
CCI_2022

> <id>
32304

> <plate>
HYCPK24636

> <well>
C16

> <supplier_cmpd_name>
Puromycin (dihydrochloride)

> <ctcr_id>
11210

> <supplier_cmpd_id>
HY-B1743A

> <smiles>
Cl.CN(C)c1ncnc2c1ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)NC(=O)[C@H](Cc1ccc(cc1)OC)N)O.Cl

> <pd_targets>
{NPEPPS,ANPEP,RORC,TP53,HTT,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein",Protease,"Nuclear receptor","Cytochrome P450","Metallo protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Metallo protea
se MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease M1 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","MA: Metallo (M) Peptidases","1F. Retinoic acid-related orphans","CYP3 family","M1: Aminopeptidase N"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Cell Cycle",Metabolism,"Adaptive Immune System","Innate Immune System","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lip
ids","Class I MHC mediated antigen processing & presentation","Neutrophil degranulation","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Antigen processing: Ubiquitination & Proteasome degradation","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Biosynt
hesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Stabili
zation of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{NHP2L1,RPL10L,RPL11,RPL13A,RPL15,RPL19,RPL23,RPL23A,RPL26L1,RPL3,RPL37,RPL8,RSL24D1}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Q27286544,"Puromycin dihydrochloride",58-58-2,"Puromycin hydrochloride","Puromycin (Dihydrochloride)",UNII-PGN54228S5,"Puromycin 2HCl",PGN54228S5,MFCD00012691,"CL 16,536","P 638 dihydrochloride","Sty
lomycin dihydrochloride","3123L, dihydrochloride","Puromycin HCl","CL 13,900 dihydrochloride","Stylomycin hydrochloride","X 185",NCGC00094893-01,"NSC 3055","EINECS 200-387-8","CL16,536",AI3-26818,"pur
omycine dihydrochloride",CAS-58-58-2,SCHEMBL4317,DSSTox_CID_25861,DSSTox_RID_81181,DSSTox_GSID_45861,"Puromycin dihydrochloride from Streptomyces alboniger",C22H29N7O5.2HCl,CHEMBL2104870,DTXSID7045861
,HY-B1743A,Tox21_111352,AKOS024457973,CS-6857,FS-5016,"Puromycin dihydrochloride (animal free)",P-540,X3352,"Puromycin dihydrochloride.Cell cultured tested","Puromycin dihydrochloride from Streptomyce
s alboniger, >=98 (HPLC), powder",T2219}

> <pdid>
PD004400

> <targets>
{DNA synthesis,60S ribosome,Antibiotic,Bacterial}

> <classes>
{DNA Damage/DNA Repair,Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{443311}

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 P   0  0
   -3.8912    5.2570    0.0000 O   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -5.1912    4.5090    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
CCI_2022

> <id>
32305

> <plate>
HYCPK24646

> <well>
F12

> <supplier_cmpd_name>
Pyridoxal phosphate

> <ctcr_id>
13402

> <supplier_cmpd_id>
HY-B1744

> <smiles>
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O

> <pd_targets>
{P2RX1,P2RX2,AGXT2,GAD1,CBS,KYNU,SHMT1,NFS1,GOT1,OAT,ODC1,AADAT,ABAT,PNPO,SGPL1,TAT,KYAT1,SPTLC2,CSAD,HDC,AZIN2,SDS,GCAT,GLDC,GPT,PSAT1,ALAS1,AGXT,PDXP,SPTLC1,CTH,BCAT1,BCAT2,PLPBP,GOT2,PYGB,PYGM,DDC,
GIG18,GAD2,KYAT3,GADL1,SCLY,IGSF10,PHYKPL,SHMT2,ALAS2,GPT2,MOCOS,SDSL,SRR,SEPSECS,SPTLC3,GAD65,TLH6}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Lyase,Hydrolase,Transferase,Oxidoreductase,Phosphatase,"P2X receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Ligand-gated ion channels","Carboxylases and decarboxylases","Hydrogen sulphide synthesis","GABA turnover","Sphingosine 1-phosphate turnover","Catecholamine turnover","Ceramid
e turnover","2.6.1.42 Branched-chain-amino-acid transaminase","P2X receptors",Decarboxylases,"Sphingosine 1-phosphate lyase","Serine palmitoyltransferase"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Gene expression (Transcription)","Neuronal System","Extracellular matrix organization","Platelet homeostasis","Metabolism of nucleotides","RNA Polymerase II Transcription","Met
abolism of amino acids and derivatives","Metabolism of vitamins and cofactors","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of carbohydrates","Degradation of the extracel
lular matrix","Metabolism of porphyrins","Platelet calcium homeostasis","Nucleobase catabolism","Generic Transcription Pathway","Selenoamino acid metabolism","Tryptophan catabolism","Metabolism of wat
er-soluble vitamins and cofactors","Sulfur amino acid metabolism","Glutamate and glutamine metabolism","Metabolism of polyamines","Lysine catabolism","Neurotransmitter release cycle","Sphingolipid met
abolism","Phenylalanine and tyrosine metabolism","Histidine catabolism","Threonine catabolism","Glyoxylate metabolism and glycine degradation","Alanine metabolism","Serine biosynthesis","Regulation of
 lipid metabolism by PPARalpha","Branched-chain amino acid catabolism","Glycogen metabolism","Metabolism of amine-derived hormones","Collagen degradation","Heme biosynthesis","Elevation of cytosolic C
a2+ levels","Pyrimidine catabolism","Transcriptional Regulation by MECP2","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Metabolism of folate and pterines","Molybdenum cofactor biosynthesis","M
ethionine salvage pathway","Regulation of ornithine decarboxylase (ODC)","GABA synthesis",release,"reuptake and degradation","Vitamins B6 activation to pyridoxal phosphate","Sphingolipid de novo biosy
nthesis","Tyrosine catabolism","Phenylalanine metabolism","Degradation of cysteine and homocysteine","Agmatine biosynthesis","Glycine degradation","PPARA activates gene expression","Glycogen breakdown
 (glycogenolysis)","Catecholamine biosynthesis","Selenocysteine synthesis","MECP2 regulates transcription of genes involved in GABA signaling","Degradation of GABA"}

> <broad_targets>
{AADAT,ABAT,AGXT,AGXT2,ALAS1,AZIN2,BCAT1,BCAT2,CBS,CCBL1,CCBL2,CSAD,CTH,DDC,FTCD,GAD1,GAD2,GADL1,GCAT,GLDC,GOT1,GOT2,GPT,GPT2,HDC,IGSF10,KYNU,MOCOS,NFS1,OAT,ODC1,PDXDC1,PDXP,PHYKPL,PNPO,PROSC,PSAT1,PY
GB,PYGL,PYGM,SCLY,SDS,SDSL,SEPSECS,SGPL1,SHMT1,SHMT2,SPTLC1,SPTLC2,SPTLC3,SRR,TAT,THNSL1}

> <broad_moa>
{}

> <synonyms>
{"YRIDOXAL 5'-PHOSPHATE HYDRAT","YRIDOXAL 5'PHOSPHATE HYDRAT","pyridoxal phosphate",54-47-7,54477,Codecarboxylase,"pyridoxal 5-phosphate","pyridoxal 5phosphate","pyridoxal 5'-phosphate","pyridoxal 5'p
hosphate","Pyridoxal P",Biosechs,Hairoxal,Pyromijin,Vitazechs,Pyridoxal-5'-phosphate,Pyridoxal5'phosphate,"Pyridoxyl phosphate",(4-formyl-5-hydroxy-6-methylp,(4formyl5hydroxy6methylp}

> <pdid>
PD008883

> <targets>
{Others,Endogenous Metabolite,Reverse Transcriptase}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1051}

$$$$
CCI_2022
  SciTegic11012413012D

 14 12  0  0  0  0            999 V2000
    7.5987    0.0000    0.0000 Cl  0  0
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  4  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
32306

> <plate>
HYCPK24633

> <well>
L7

> <supplier_cmpd_name>
Pyridoxylamine (dihydrochloride)

> <ctcr_id>
15967

> <supplier_cmpd_id>
HY-B1745A

> <smiles>
Cl.Cl.Cc1ncc(CO)c(CN)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1745A,"Pyridoxylamine (dihydrochloride)","Pyridoxylamine (dihydrochloride)"}

> <pdid>
PD010192

> <targets>
{Vitamin,"Endogenous Metabolite"}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2164    0.0000 C   0  0
   -8.2985    5.3732    0.0000 C   0  0  1  0  0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -9.0503    6.6692    0.0000 C   0  0
   -8.3026    7.9695    0.0000 C   0  0
  -10.5503    6.6670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  6
 21  8  1  0
 21 22  1  0
 22  5  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 13 27  1  1
 27 28  1  0
 27 29  2  0
M  END
> <name>
CCI_2022

> <id>
32307

> <plate>
HYCPK24641

> <well>
E9

> <supplier_cmpd_name>
Rotenone

> <ctcr_id>
5504

> <supplier_cmpd_id>
HY-B1756

> <smiles>
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C

> <pd_targets>
{CYP2C19,ALDH1A1,BLM,CYP3A4,CYBA,TSHR,MT-ND1,NDUFAB1,NDUFV1,LMNA,RORC,GMNN,RECQL,TDP1,FTL,PMP22,LEF,POLB,KDM4E,NPSR1,MT-ND4,MAPT,NS1,CYP2C9,HTR6,MTOR,ABCB11,FFP,HPGD,MAPK1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Oxidoreductase,"Transme
mbrane 1-electron transfer carriers","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Protease,Eraser,Kinase,"Primary active transporter",Transferase,"Cytochrome P450 family 2","Cyto
chrome P450 family 3","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cysteine protease","Metallo protease","Lysine demethylase","Small molecule receptor (family A GPCR)","P
rotein Kinase","ATP-binding cassette","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Metall
o protease MAE clan","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Monoamine receptor","Atypical protein kinase group","ABCB subfamily","CMGC protein kinase group","Cytochrome 
P450 2C19","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Metallo protease M34 family","Neuropeptide receptor","Cytochrome P450 2C9","Ser
otonin receptor","Atypical protein kinase PIKK family","CMGC protein kinase MAPK family","Atypical protein kinase FRAP subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter famil
y","Eicosanoid turnover","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Neuropeptide S rec
eptor","5-Hydroxytryptamine receptors",Atypical,"ABCB subfamily","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Mitogen-activated protein kinases (MAP kinases)","FRAP subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","Developmental Biology","Neuronal System","Immune System","Biological oxidations","DNA Doub
le-Strand Break Repair","Metabolism of lipids","Infectious disease","The citric acid (TCA) cycle and respiratory electron transport",Mitotic,"RNA Polymerase II Transcription","Membrane Trafficking","N
ervous system development","Base Excision Repair","Transmission across Chemical Synapses","Innate Immune System","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania infection","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","M Phase","Gen
eric Transcription Pathway","Mitotic G1 phase and G1/S transition","Nonhomologous End-Joining (NHEJ)","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelinat
ion","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Receptor Cas
cades","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania p
arasite growth and survival","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","G1/S Transition","Golgi Associated Vesicle Biogenesis","Uptake and function of anthrax toxins","Res
olution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Bile acid and bile salt metaboli
sm","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Comp
lex I biogenesis","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Activation of the pre-replicative complex","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA recept
or activation events","Regulation of TP53 Activity","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Homol
ogous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream o
f NMDARs","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Presynaptic phase of homologous DNA pairing an
d strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{rotenone,83-79-4,83794,Dactinol,Paraderil,Barbasco,(-)-Rotenone,()Rotenone,Tubatoxin,Derrin,(-)-cis-Rotenone,()cisRotenone,Derris,Rotenon,"Cube root",Nicouline,Rotocide,Noxfish,Ronone,Canex,Deril,"Li
quid Derris",Cube-Pulver,CubePulver,Dri-Kil,DriKil,Rotessenol,Noxfire,Rotefive,Rotefour,Roten,T2970,NSC26258,200013,"NSC 26258",Rotenone,ROTENONE,CUBE}

> <pdid>
PD002240

> <targets>
{Apoptosis,Autophagy,Mitochondrial Metabolism}

> <classes>
{mitochondrial poison,antineoplastic,acaricide,ectoparasiticide,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6758}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  6  1  0
 13 14  1  0
 14  3  1  0
 14 15  1  6
 15 16  1  0
 16  2  1  0
 16 17  2  0
 12 18  1  0
M  END
> <name>
CCI_2022

> <id>
32308

> <plate>
HYCPK24636

> <well>
N8

> <supplier_cmpd_name>
Santonin

> <ctcr_id>
892

> <supplier_cmpd_id>
HY-B1761

> <smiles>
C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{santonin,alpha-Santonin,alphaSantonin,481-06-1,481061,(-)-alpha-Santonin,()alphaSantonin,"Santoninic anhydride",Semenen,(-)-Santonine,()Santonine,UNII-1VL8J38ERO,UNII1VL8J38ERO,(-)-Santonin,()Santoni
n,NSC4900,1VL8J38ERO,CHEBI:16363,MFCD00135865,DSSTox_CID_25312,DSSToxCID25312,DSSTox-CID-25312,"DSSTox CID 25312",DSSTox_RID_80795,DSSToxRID80795,DSSTox-RID-80795,"DSSTox RID 80795",DSSTox_GSID_45312,
DSSToxGSID45312,DSSTox-GSID-45312,"DSSTox GSID 45312",Santoninum,"NSC 4900",l-,l,T3718,300542,±-santonin,SANTONIN}

> <pdid>
PD002010

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{221071}

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
32309

> <plate>
HYCPK24633

> <well>
L5

> <supplier_cmpd_name>
Spermidine

> <ctcr_id>
12223

> <supplier_cmpd_id>
HY-B1776

> <smiles>
NCCCCNCCCN

> <pd_targets>
{RECQL,UBE2N,MAPT,PMP22,CA4,CA5B,CA12,THPO,CYP1A2,CA14,CA2,CA9,CA7,CA6,CA13,KCNJ2,TRPM4,HSD17B10,CA15,CASP2,GRIN1,CA5A,CYP2C19,TRPM7,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM1,FFP,TRPM5,CASR,KCNJ
4,LMNA,CA1,CYP2C9,CA3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel","Membrane receptor",Aminoacyltransferase,Lyase,"Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,Protease,"Ligand-gate
d ion channel","Family A G protein-coupled receptor",Transferase,"Family C G protein-coupled receptor","Cytochrome P450 family 1","Potassium channels","Transient receptor potential channel","Cysteine 
protease","Ionotropic glutamate receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Ion receptor (family C GPCR)","Cytochrome P450 family 1A","Inwardly rectifying potassium
 channel","Cysteine protease CD clan","NMDA receptor","Cytochrome P450 family 2C","Monoamine receptor","Calcium sensing receptor","Cytochrome P450 1A1","Cysteine protease C14 family","Cytochrome P450 
2C19","Acetylcholine receptor","Other nuclear protein",Kinase,"Protein Kinase","Atypical protein kinase group","Cytochrome P450 2C9","Atypical protein kinase PIKK family","Atypical protein kinase FRAP
 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Cytochrome P450","Voltage-gated ion channels","Peptidases and proteinases","Ligand-gated ion channels","Kinases (EC 2.7.x.x)","G protein-couple
d receptors","CYP1 family","Potassium channels","Transient Receptor Potential channels","CD: Cysteine (C) Peptidases","Ionotropic glutamate receptors","CYP2 family: drug metabolising subset",Atypical,
"Acetylcholine receptors (muscarinic)","Calcium-sensing receptor","Inwardly rectifying potassium channels","C14: Caspase","Alpha kinase family","ChaK subfamily","Phosphatidyl inositol 3' kinase-relate
d kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Developmental Biology","Transport of small molecules",Metabolism,Hemostasis,"Cellular responses to external stimuli","Gene expression (Transcription)","Signal Trans
duction","Innate Immune System","Transmission across Chemical Synapses","Nervous system development","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Platelet activation","s
ignaling and aggregation","Biological oxidations","Cellular responses to stress","Ion channel transport","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by GPC
R","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Erythrocytes take up carbon dioxide
 and release oxygen","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Stimuli-sensing channels","Branched-chain amino acid catabolism"
,"Generic Transcription Pathway","GPCR ligand binding","GPCR downstream signalling","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arra
nged by substrate type","Regulation of gene expression by Hypoxia-inducible Factor","GABA receptor activation","TRP channels","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)
","G alpha (i) signalling events","MyD88-independent TLR4 cascade","Post NMDA receptor activation events",Xenobiotics,"GABA B receptor activation","TP53 Regulates Transcription of Cell Death Genes","A
mine ligand-binding receptors","TRIF(TICAM1)-mediated TLR4 signaling","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of GABAB 
receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","CYP2E1 reactions","Muscarinic acetylcho
line receptors","IKK complex recruitment mediated by RIP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Ras activation upon Ca2+ influx through NMDA receptor","Cell Cycle",Mi
totic,"Cytokine Signaling in Immune system","M Phase","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Interleukin-12 family signaling","Mitotic Anaphase","Interleukin-12 signaling","Regu
lation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CA14,CA4,CA6,CA9,CASR,GRIN1,GRIN2A,KCNJ4,ODC1,SMOX,SMS,TRPM4,TRPM5}

> <broad_moa>
{}

> <synonyms>
{spermidine,124-20-9,124209,"1,5,10-Triazadecane","1,5,10Triazadecane",4-Azaoctamethylenediamine,4Azaoctamethylenediamine,Spermidin,"4-Azaoctane-1,8-diamine","4Azaoctane1,8diamine","N1-(3-Aminopropyl)
butane-1,4-diamine","N1(3Aminopropyl)butane1,4diamine","N-(3-aminopropyl)butane-1,4-diamine","N(3aminopropyl)butane1,4diamine","1,4-Butanediamine, N-(3-aminopropyl)-","1,4Butanediamine, N(3aminopropyl
)",1,8-Diamino-4-azaoctan,8Diamino4azaoctan,T4893,Spermidine}

> <pdid>
PD000288

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{1102}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    5.1969   -5.0977    0.0000 O   0  0
    6.0788   -3.8843    0.0000 C   0  0
    5.4705   -2.5151    0.0000 C   0  0  1  0  0  0
    4.0029   -2.2051    0.0000 O   0  0
    3.8994   -0.7453    0.0000 C   0  0  1  0  0  0
    3.8977    0.7556    0.0000 C   0  0
    4.7629    1.2571    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2138   -0.1017    0.0000 C   0  0  1  0  0  0
    5.4032    0.8802    0.0000 O   0  0
    6.2189   -1.2151    0.0000 C   0  0  2  0  0  0
    7.7105   -1.0564    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  5  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18  9  1  0
 18 19  1  6
  5 20  1  0
 20 21  1  1
 20 22  1  0
 22  3  1  0
 22 23  1  6
M  END
> <name>
CCI_2022

> <id>
32310

> <plate>
HYCPK22152

> <well>
C2

> <supplier_cmpd_name>
Sucrose

> <ctcr_id>
13858

> <supplier_cmpd_id>
HY-B1779

> <smiles>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACTA1,ATOX1,C22orf28,LYZ}

> <broad_moa>
{}

> <synonyms>
{sucrose,57-50-1,57501,saccharose,"Cane sugar","Table sugar","White sugar",D-Sucrose,DSucrose,sugar,Rohrzucker,Saccharum,"Granulated sugar",Amerfand,Amerfond,Microse,"Beet sugar","Rock candy","Confect
ioner's sugar","Sucrose, dust","Sucrose, pure",D(+)-Saccharose,D(+)Saccharose,T4733,Sucrose}

> <pdid>
PD009029

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5988}

$$$$
CCI_2022
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    7.7000    0.0134    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  3
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 C   0  0
    2.6000   -1.5007    0.0000 C   0  0
    1.3014   -2.2516    0.0000 C   0  0
    2.6028    1.5300    0.0000 C   0  0
    3.9028    2.2783    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
M  CHG  2   1  -1   4   1
M  END
> <name>
CCI_2022

> <id>
32311

> <plate>
HYCPK24644

> <well>
G8

> <supplier_cmpd_name>
Tetraethylammonium (chloride)

> <ctcr_id>
15679

> <supplier_cmpd_id>
HY-B1793

> <smiles>
[Cl-].CC[N+](CC)(CC)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1793,"Tetraethylammonium (chloride)","Tetraethylammonium (chloride)"}

> <pdid>

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    4.4688   -9.0963    0.0000 O   0  0
    3.5939   -7.8779    0.0000 C   0  0
    2.1013   -8.0269    0.0000 O   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    5.2311   -3.4009    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  8 18  1  0
 18  5  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
32312

> <plate>
HYCPK24637

> <well>
L8

> <supplier_cmpd_name>
Tolmetin

> <ctcr_id>
11144

> <supplier_cmpd_id>
HY-B1799

> <smiles>
O=C(O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C

> <pd_targets>
{HPGD,PTGS1,AKR1B1,GLO1,PTGS2,CXCL8}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Oxidoreductase,Lyase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","1.-.-.- Oxidoreductases","Prostaglandin synthases",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","The citric acid (TCA) cycle and respiratory electron transport","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)
","Fatty acid metabolism","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Metabolism 
of steroid hormones","Pyruvate metabolism","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of D-series resolvins","Synthesis of Prostaglandins (PG) and Thrombox
anes (TX)","Pregnenolone biosynthesis","Biosynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{tolmetin,26171-23-3,26171233,"1-Methyl-5-p-toluoylpyrrole-2-acetic acid","1Methyl5ptoluoylpyrrole2acetic acid",Tolectin,Tolmetine,"Tolmetina (DCIT)",McN-2559,McN2559,Tolmetina,Tolmetino,Tolmetinum,"T
olmetine (INN-French)","Tolmetine (INNFrench)","Tolmetinum (INN-Latin)","Tolmetinum (INNLatin)","Tolmetino (INN-Spanish)","Tolmetino (INNSpanish)","1H-Pyrrole-2-acetic acid","1HPyrrole2acetic acid",1,
T2550,Tolmetin}

> <pdid>
PD009991

> <targets>
{COX-1,COX-2,COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{5509}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 F   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20  8  1  0
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
32313

> <plate>
HYCPK24641

> <well>
K18

> <supplier_cmpd_name>
Afloqualone

> <ctcr_id>
12459

> <supplier_cmpd_id>
HY-B1833

> <smiles>
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{afloqualone,56287-74-2,56287742,Arofuto,UNII-CO4U2C8ORZ,UNIICO4U2C8ORZ,"4(3H)-Quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-","4(3H)Quinazolinone, 6amino2(fluoromethyl)3(2methylphenyl)",
HQ-495,HQ495,CO4U2C8ORZ,C16H14FN3O,6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3H)-Quinazolinone,6amino2(fluoromethyl)3(2methylphenyl)4(3H)Quinazolinone,6-amino-2-(fluoromethyl)-3-(o-tolyl,6amino2(f
luoromethyl)3(otolyl,T4993,Afloqualone}

> <pdid>
PD011991

> <targets>
{GABAR,GABA Receptor}

> <classes>
{Neuroscience,Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{2040}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
   -0.2670   -5.4825    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2133   -4.7099    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  6
 19 21  1  0
 21  9  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24  4  1  0
 24  8  1  0
 24 25  1  6
M  END
> <name>
CCI_2022

> <id>
32314

> <plate>
HYCPK24633

> <well>
J21

> <supplier_cmpd_name>
Megestrol

> <ctcr_id>
13989

> <supplier_cmpd_id>
HY-B1834

> <smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1834,Megestrol,Megestrol}

> <pdid>
PD051472

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    5.9359   -5.7181    0.0000 C   0  0
    4.6369   -6.4681    0.0000 C   0  0
    4.6749   -7.9676    0.0000 C   0  0
    3.1369   -6.4628    0.0000 C   0  0
    1.8310   -7.1813    0.0000 C   0  0
    0.5467   -6.4048    0.0000 C   0  0
   -0.7677   -7.1276    0.0000 Cl  0  0
    0.5774   -4.9051    0.0000 Cl  0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    3.8983   -0.7549    0.0000 C   0  0
    5.1987   -0.0072    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9  2  1  0
  9 10  1  6
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  3  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  2  0
 29 16  1  0
M  END
> <name>
CCI_2022

> <id>
32315

> <plate>
HYCPK24641

> <well>
C4

> <supplier_cmpd_name>
²-Cyfluthrin

> <ctcr_id>
15281

> <supplier_cmpd_id>
HY-B1837A

> <smiles>
CC1(C)C(C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c2ccc(F)c(Oc3ccccc3)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{beta-Cyfluthrin,HY-B1837A,²-Cyfluthrin,²-Cyfluthrin}

> <pdid>
PD071805

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 S   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  4  1  0
M  END
> <name>
CCI_2022

> <id>
32316

> <plate>
HYCPK24635

> <well>
E3

> <supplier_cmpd_name>
Simetryn

> <ctcr_id>
14314

> <supplier_cmpd_id>
HY-B1853

> <smiles>
CCNc1nc(NCC)nc(SC)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1853,Simetryn,Simetryn}

> <pdid>
PD011989

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 27  0  0  1  0            999 V2000
   10.2095    0.7464    0.0000 O   0  0
    7.7095    0.7464    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5953    1.4950    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6071   -5.9984    0.0000 O   0  0
   -0.0092   -6.0025    0.0000 O   0  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17  8  1  0
 17 18  1  6
  6 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22  4  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
CCI_2022

> <id>
32317

> <plate>
HYCPK24636

> <well>
L12

> <supplier_cmpd_name>
Kasugamycin (hydrochloride hydrate)

> <ctcr_id>
16020

> <supplier_cmpd_id>
HY-B1864B

> <smiles>
O.Cl.C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ksg (hydrochloride hydrate)",HY-B1864B,"Kasugamycin (hydrochloride hydrate)","Kasugamycin (hydrochloride hydrate)"}

> <pdid>
PD020126

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5447   -7.0216    0.0000 Cl  0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 Cl  0  0
    1.0449   -7.0186    0.0000 Cl  0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
32318

> <plate>
HYCPK24636

> <well>
O14

> <supplier_cmpd_name>
Faltan

> <ctcr_id>
14597

> <supplier_cmpd_id>
HY-B1878

> <smiles>
ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1878,Faltan,Faltan}

> <pdid>
PD117551

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 P   0  0
   -1.2948   -3.7517    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 O   0  0
   -3.8912   -5.2570    0.0000 C   0  0
   -1.2704   -2.2385    0.0000 O   0  0
    0.0294   -2.9873    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 11 19  2  0
 19  6  1  0
M  END
> <name>
CCI_2022

> <id>
32319

> <plate>
HYCPK24641

> <well>
D14

> <supplier_cmpd_name>
Pirimiphos-methyl

> <ctcr_id>
15284

> <supplier_cmpd_id>
HY-B1881

> <smiles>
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1881,Pirimiphos-methyl,Pirimiphos-methyl}

> <pdid>
PD158011

> <targets>
{AChE,Parasite}

> <classes>
{Anti-infection,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 46  0  0  0  0            999 V2000
   24.4338    0.7500    0.0000 4   0  0
   21.9338    0.7500    0.0000 *   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   19.4332   -9.3632    0.0000 Cl  0  0
   18.1341   -8.6132    0.0000 C   0  0
   18.1341   -7.1132    0.0000 C   0  0
   16.8351   -6.3632    0.0000 C   0  0
   15.5361   -7.1132    0.0000 C   0  0
   14.2370   -6.3632    0.0000 C   0  0
   12.9380   -7.1132    0.0000 C   0  0
   12.9380   -8.6132    0.0000 C   0  0
   14.2370   -9.3632    0.0000 N   0  0
   15.5361   -8.6132    0.0000 C   0  0
   16.8351   -9.3632    0.0000 C   0  0
   14.2370   -4.8625    0.0000 N   0  0
   15.5349   -4.1103    0.0000 C   0  0
   15.5325   -2.6103    0.0000 C   0  0
   14.2322   -1.8624    0.0000 N   0  0
   14.2267   -0.3615    0.0000 C   0  0
   12.9247    0.3849    0.0000 C   0  0
   12.9192    1.8858    0.0000 C   0  0
   11.6172    2.6322    0.0000 N   0  0
   11.6096    4.1323    0.0000 C   0  0
   10.3068    4.8757    0.0000 C   0  0
    9.0115    4.1191    0.0000 N   0  0
    9.0191    2.6191    0.0000 C   0  0
   10.3219    1.8757    0.0000 C   0  0
    7.7081    4.8629    0.0000 C   0  0
    6.4139    4.1044    0.0000 C   0  0
    5.1099    4.8457    0.0000 C   0  0
    5.1000    6.3457    0.0000 N   0  0
    6.3940    7.1043    0.0000 C   0  0
    6.3841    8.6043    0.0000 C   0  0
    7.6781    9.3629    0.0000 C   0  0
    7.6681   10.8628    0.0000 Cl  0  0
    8.9821    8.6215    0.0000 C   0  0
    8.9920    7.1215    0.0000 C   0  0
    7.6980    6.3629    0.0000 C   0  0
   12.9344   -2.6144    0.0000 C   0  0
   12.9368   -4.1144    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 42 32  1  0
 42 36  1  0
 22 43  1  0
 43 44  1  0
 44 19  1  0
A    1
4
A    2
4 H2O
M  END
> <name>
CCI_2022

> <id>
32320

> <plate>
HYCPK24636

> <well>
O20

> <supplier_cmpd_name>
Piperaquine (tetraphosphate tetrahydrate)

> <ctcr_id>
14600

> <supplier_cmpd_id>
HY-B1896B

> <smiles>
['4'].['4 H2O'].OP(=O)(O)O.Clc1ccc2c(ccnc2c1)N3CCN(CCCN4CCN(CC4)c5ccnc6cc(Cl)ccc56)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1896B,"Piperaquine (tetraphosphate tetrahydrate)","Piperaquine (tetraphosphate tetrahydrate)"}

> <pdid>

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2623   -2.2495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5625    0.0216    0.0000 S   0  0
    3.8618    0.7712    0.0000 O   0  0
    3.8615   -0.7286    0.0000 O   0  0
    2.5631    1.5224    0.0000 O   0  0
    3.8620    2.2727    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
32321

> <plate>
HYCPK24635

> <well>
E7

> <supplier_cmpd_name>
Menadione bisulfite (sodium)

> <ctcr_id>
14315

> <supplier_cmpd_id>
HY-B1897A

> <smiles>
CC1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Menadione sodium bisulfite","Vitamin K3 sodium bisulfite",HY-B1897A,"Menadione bisulfite (sodium)","Menadione bisulfite (sodium)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    5.0981    0.1642    0.0000 O   0  0
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 N   0  0
   -7.1576   -5.2926    0.0000 C   0  0
   -8.1745   -6.3964    0.0000 C   0  0
   -9.6390   -6.0685    0.0000 S   0  0
  -10.0867   -4.6369    0.0000 O   0  0
  -11.1027   -5.7402    0.0000 O   0  0
  -10.6560   -7.1723    0.0000 O   0  0
  -12.1197   -6.8447    0.0000 Na  0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  6
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  1
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  6
 29 31  1  0
 31 20  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 16  1  0
 35 19  1  0
 35 36  1  6
M  END
> <name>
CCI_2022

> <id>
32322

> <plate>
HYCPK24640

> <well>
O12

> <supplier_cmpd_name>
Taurodeoxycholic acid (sodium hydrate)

> <ctcr_id>
15244

> <supplier_cmpd_id>
HY-B1899A

> <smiles>
O.C[C@H](CCC(=O)NCCS(=O)(=O)O[Na])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium taurodeoxycholate (monohydrate)",HY-B1899A,"Taurodeoxycholic acid (sodium hydrate)","Taurodeoxycholic acid (sodium hydrate)"}

> <pdid>

> <targets>
{Apoptosis,Caspase}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    5.0973   -0.0027    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
32323

> <plate>
HYCPK24635

> <well>
E11

> <supplier_cmpd_name>
Eperisone (hydrochloride)

> <ctcr_id>
15994

> <supplier_cmpd_id>
HY-B1901

> <smiles>
Cl.CCc1ccc(cc1)C(=O)C(C)CN2CCCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(±)-Eperisone (hydrochloride)",HY-B1901,"Eperisone (hydrochloride)","Eperisone (hydrochloride)"}

> <pdid>
PD009419

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 N   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 N   0  0
   -7.7884   -1.5181    0.0000 N   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 13 17  1  0
  4 18  1  0
 18 19  1  0
M  END
> <name>
CCI_2022

> <id>
32324

> <plate>
HYCPK24645

> <well>
M5

> <supplier_cmpd_name>
Diaveridine

> <ctcr_id>
13560

> <supplier_cmpd_id>
HY-B1902

> <smiles>
COc1c(cc(cc1)Cc1cnc(nc1N)N)OC

> <pd_targets>
{FOLA,DHFR,DFRA17,HTT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","G1/S Transition","Transcriptional Regu
lation by MECP2","G1/S-Specific Transcription","Regulation of MECP2 expression and activity"}

> <broad_targets>
{}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{"Epitope ID:119685",DIAVERIDINE,5355-16-8,5355168,Diaveridin,Diaveridinum,Diaveridina,"2,4-Diamino-5-veratrylpyrimidine","2,4Diamino5veratrylpyrimidine","5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine
","5(3,4dimethoxybenzyl)pyrimidine2,4diamine","2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine","2,4Diamino5(3,4dimethoxybenzyl)pyrimidine",5-((3,5((3,4-dimethoxyphenyl)methyl)py,4dimethoxyphenyl)methyl
)py,T2204,Diaveridine}

> <pdid>
PD001313

> <targets>
{DHFR,Antifolate,Bacterial}

> <classes>
{Metabolism,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{21453}

$$$$
CCI_2022
  SciTegic11012413012D

 51 54  0  0  1  0            999 V2000
   -7.4552   -3.5838    0.0000 C   0  0
   -6.0104   -3.9870    0.0000 O   0  0
   -4.9400   -2.9400    0.0000 C   0  0  1  0  0  0
   -3.3500   -3.2400    0.0000 C   0  0
   -3.1000   -4.8300    0.0000 C   0  0
   -1.5200   -5.1200    0.0000 O   0  0
   -0.7000   -3.7400    0.0000 C   0  0  1  0  0  0
   -2.1973   -3.6507    0.0000 C   0  0
   -1.3600   -2.2500    0.0000 O   0  0
   -0.1600   -1.1700    0.0000 C   0  0
   -0.1600    0.4200    0.0000 C   0  0
   -1.0286    0.9155    0.0000 C   0  0
    1.2100    1.2300    0.0000 C   0  0
    1.2029    2.7300    0.0000 O   0  0
    2.6100    0.4200    0.0000 C   0  0
    4.0000    1.2300    0.0000 C   0  0
    3.9954    2.7300    0.0000 O   0  0
    5.4100    0.4200    0.0000 C   0  0
    6.8200    1.2300    0.0000 N   0  0
    6.4200    3.1700    0.0000 C   0  0
    7.6031    4.0921    0.0000 O   0  0
    5.2400    3.7400    0.0000 C   0  0
    3.6200    3.7900    0.0000 C   0  0
    2.3600    2.7300    0.0000 C   0  0
    1.1200    3.8200    0.0000 C   0  0
   -0.2200    3.0400    0.0000 C   0  0  2  0  0  0
   -0.3675    1.5473    0.0000 C   0  0
   -1.4300    4.1100    0.0000 C   0  0  2  0  0  0
   -1.2537    5.5996    0.0000 O   0  0
   -2.8600    3.3500    0.0000 C   0  0  1  0  0  0
   -4.2023    4.0195    0.0000 C   0  0
   -2.6100    1.7700    0.0000 C   0  0  1  0  0  0
   -1.7116    1.3309    0.0000 O   0  0
   -4.0400    0.9800    0.0000 C   0  0  1  0  0  0
   -5.3935    1.6266    0.0000 C   0  0
   -3.7700   -0.5500    0.0000 C   0  0  2  0  0  0
   -2.4087   -1.1738    0.0000 O   0  0
   -2.2675   -2.6680    0.0000 C   0  0
   -1.3585   -3.0848    0.0000 O   0  0
   -3.0828   -3.2470    0.0000 C   0  0
   -5.2000   -1.3500    0.0000 C   0  0  2  0  0  0
   -6.5511   -0.6985    0.0000 C   0  0
    5.5972    5.1969    0.0000 C   0  0
    5.4100   -1.1700    0.0000 C   0  0
    4.0000   -1.9800    0.0000 C   0  0
    3.9941   -3.4796    0.0000 O   0  0
    5.2897   -4.2356    0.0000 Na  0  0
    2.6100   -1.1700    0.0000 C   0  0
    1.2100   -1.9800    0.0000 C   0  0
    0.8800   -3.5500    0.0000 C   0  0
    1.8933   -4.6560    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41  3  1  0
 41 42  1  1
 22 43  1  0
 18 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 15  1  0
 48 49  2  0
 49 10  1  0
 49 50  1  0
 50  7  1  0
 50 51  2  0
M  END
> <name>
CCI_2022

> <id>
32325

> <plate>
HYCPK24636

> <well>
A18

> <supplier_cmpd_name>
Rifamycin (sodium)

> <ctcr_id>
14462

> <supplier_cmpd_id>
HY-B1907

> <smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(O[Na])c4c3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rifamycin SV (sodium)",HY-B1907,"Rifamycin (sodium)","Rifamycin (sodium)"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 19  9  1  0
 19 20  1  0
 20  5  1  0
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
32326

> <plate>
HYCPK24645

> <well>
M4

> <supplier_cmpd_name>
Dihydroisotanshinone I

> <ctcr_id>
15837

> <supplier_cmpd_id>
HY-B1919

> <smiles>
CC1COC2=C1C(=O)c3ccc4c(C)cccc4c3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1919,"Dihydroisotanshinone I","Dihydroisotanshinone I"}

> <pdid>
PD078596

> <targets>
{STAT}

> <classes>
{JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
   -1.3496  -12.7382    0.0000 C   0  0
   -0.0469  -11.9945    0.0000 C   0  0
   -0.0386  -10.4937    0.0000 O   0  0
    1.2648   -9.7497    0.0000 C   0  0
    2.5599  -10.5064    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0  1  0  0  0
   -0.0221   -7.4921    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 Cl  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 17  1  0
 23 24  2  0
 24 14  1  0
 12 25  1  0
 25 26  2  0
 26  9  1  0
M  END
> <name>
CCI_2022

> <id>
32327

> <plate>
HYCPK24635

> <well>
E17

> <supplier_cmpd_name>
Quizalofop-p-ethyl

> <ctcr_id>
14310

> <supplier_cmpd_id>
HY-B1950

> <smiles>
CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(R)-Quizalofop ethyl",Quinofop-ethyl,HY-B1950,Quizalofop-p-ethyl,Quizalofop-p-ethyl}

> <pdid>
PD011982

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    8.4065   -6.3489    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    6.0333   -7.4056    0.0000 C   0  0
    6.3036   -4.8212    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    3.9296   -5.8777    0.0000 O   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
CCI_2022

> <id>
32328

> <plate>
HYCPK24643

> <well>
M19

> <supplier_cmpd_name>
Iprodione

> <ctcr_id>
15591

> <supplier_cmpd_id>
HY-B1978

> <smiles>
CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1978,Iprodione,Iprodione}

> <pdid>
PD158013

> <targets>
{Fungal,Reactive Oxygen Species}

> <classes>
{Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 Cl  0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 Cl  0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <name>
CCI_2022

> <id>
32329

> <plate>
HYCPK24633

> <well>
J19

> <supplier_cmpd_name>
p,p'-DDD

> <ctcr_id>
13987

> <supplier_cmpd_id>
HY-B1984

> <smiles>
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4,4'-DDD","p,p'-Dichlorodiphenyl dichloroethane",HY-B1984,"p,p'-DDD","p,p'-DDD"}

> <pdid>
PD078790

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9075    3.7444    0.0000 Cl  0  0
   -1.3096    3.7531    0.0000 Cl  0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <name>
CCI_2022

> <id>
32330

> <plate>
HYCPK24635

> <well>
E19

> <supplier_cmpd_name>
p,p'-DDE

> <ctcr_id>
2617

> <supplier_cmpd_id>
HY-B1986

> <smiles>
Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{P'DD,"P' DD","p,p'-DDE","p,p'DDE","p,p' DDE",72-55-9,72559,"72 55 9","4,4'-DDE","4,4'DDE","4,4' DDE","2,2-Bis(4-chlorophenyl)-1,1-dichloroethylene","2,2Bis(4chlorophenyl)1,1dichloroethylene","2,2 Bis
(4 chlorophenyl) 1,1 dichloroethylene",dichlorod,330072,DICHLORODIPHENYLDICHLOROETHYLENE}

> <pdid>
PD015509

> <targets>
{Androgen Receptor,Drug Metabolite}

> <classes>
{insecticide,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{3035}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32331

> <plate>
HYCPK24636

> <well>
E18

> <supplier_cmpd_name>
Carboxin

> <ctcr_id>
14502

> <supplier_cmpd_id>
HY-B2064

> <smiles>
CC1=C(SCCO1)C(=O)Nc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Carboxine,Fenoxan,HY-B2064,Carboxin,Carboxin}

> <pdid>
PD005925

> <targets>
{Antibiotic,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 O   0  0
   11.6992    0.7496    0.0000 C   0  0
    7.7999   -1.5008    0.0000 C   0  0
    7.7999   -3.0008    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  3  0
M  END
> <name>
CCI_2022

> <id>
32332

> <plate>
HYCPK24636

> <well>
E20

> <supplier_cmpd_name>
Cymoxanil

> <ctcr_id>
14504

> <supplier_cmpd_id>
HY-B2067

> <smiles>
CCNC(=O)NC(=O)\C(=N\OC)\C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2067,Cymoxanil,Cymoxanil}

> <pdid>
PD078796

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
   11.4915   -1.5066    0.0000 Cl  0  0
    8.9915   -1.5066    0.0000 Cl  0  0
   -1.3067   -3.7399    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
32333

> <plate>
HYCPK24637

> <well>
C19

> <supplier_cmpd_name>
Eprazinone (dihydrochloride)

> <ctcr_id>
6375

> <supplier_cmpd_id>
HY-B2078A

> <smiles>
Cl.Cl.CCOC(CN1CCN(CC1)CC(C)C(=O)c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{10402-53-6,10402536,"EPRAZINONE DIHYDROCHLORIDE","eprazinone hydrochloride",Eftapan,Resplen,"Eprazinone HCl",UNII-394X1L8I9Y,UNII394X1L8I9Y,Mucitux,"Eprazinone (dihydrochloride)","Eprazinone hydrochl
oride (JAN)",CHEBI:31551,394X1L8I9Y,1-(2-Benzoylpropyl)-2-(2-,1(2Benzoylpropyl)2(2,T3034,S4137,"Eprazinone dihydrochloride","Eprazinone 2HCl"}

> <pdid>
PD014150

> <targets>
{Others,Free Base,Neurokinin Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{73356,91981449}

$$$$
CCI_2022
  SciTegic11012413012D

 39 41  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 O   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 O   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   11.6680  -17.2819    0.0000 C   0  0
   11.6628  -18.7819    0.0000 C   0  0
   10.3612  -19.5274    0.0000 C   0  0
    9.0647  -18.7729    0.0000 C   0  0
    9.0699  -17.2729    0.0000 C   0  0
    7.7881   -7.5193    0.0000 O   0  0
    9.0854   -8.2738    0.0000 C   0  0
    9.0802   -9.7738    0.0000 O   0  0
   10.3880   -7.5284    0.0000 C   0  0
   11.6854   -8.2829    0.0000 C   0  0
   12.9880   -7.5374    0.0000 C   0  0
   14.2854   -8.2919    0.0000 C   0  0
   15.5884   -7.5488    0.0000 C   0  0
   16.8835   -8.3055    0.0000 C   0  0
   16.8757   -9.8055    0.0000 C   0  0
   15.5728  -10.5487    0.0000 C   0  0
   14.2776   -9.7920    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 14 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
32334

> <plate>
HYCPK24637

> <well>
A19

> <supplier_cmpd_name>
Glycerol phenylbutyrate

> <ctcr_id>
14629

> <supplier_cmpd_id>
HY-B2087

> <smiles>
O=C(CCCc1ccccc1)OCC(COC(=O)CCCc2ccccc2)OC(=O)CCCc3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HPN-100,HY-B2087,"Glycerol phenylbutyrate","Glycerol phenylbutyrate"}

> <pdid>
PD009173

> <targets>
{Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
   12.8999    1.1254    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 N   0  0
    9.0999    2.2500    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
CCI_2022

> <id>
32335

> <plate>
HYCPK24643

> <well>
N15

> <supplier_cmpd_name>
Buformin (hydrochloride)

> <ctcr_id>
15599

> <supplier_cmpd_id>
HY-B2099A

> <smiles>
Cl.CCCCNC(=N)NC(=N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1-Butylbiguanide (hydrochloride)",HY-B2099A,"Buformin (hydrochloride)","Buformin (hydrochloride)"}

> <pdid>
PD009092

> <targets>
{AMPK}

> <classes>
{Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 Br  0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
CCI_2022

> <id>
32336

> <plate>
HYCPK24635

> <well>
G3

> <supplier_cmpd_name>
Bromisoval

> <ctcr_id>
10961

> <supplier_cmpd_id>
HY-B2113

> <smiles>
CC(C)C(Br)C(=O)NC(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{Bromisoval,496-67-3,496673,bromisovalum,bromovalerylurea,Bromvalerylurea,Bromaral,Bromural,2-bromo-N-carbamoyl-3-methylbutanamide,2bromoNcarbamoyl3methylbutanamide,Bromcarbamide,Bromizoval,Bromocarba
mide,Bromisovalerylurea,1-(2-Bromoisovaleryl)urea,1(2Bromoisovaleryl)urea,Bromovalerocarbamide,Bromvaletone,Br,T0227}

> <pdid>
PD013803

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2447}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
M  END
> <name>
CCI_2022

> <id>
32337

> <plate>
HYCPK24636

> <well>
I18

> <supplier_cmpd_name>
Osalmid

> <ctcr_id>
10975

> <supplier_cmpd_id>
HY-B2116

> <smiles>
Oc1ccc(NC(=O)c2ccccc2O)cc1

> <pd_targets>
{HSD17B10,LMNA,HPGD,STX1,KMT2A,MEN1,HTT,TP53,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor",Oxidoreductase,Reader,Eraser,Hydrolase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"
}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Branch
ed-chain amino acid catabolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic Metaphase and Anaphase","Bi
osynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Mitotic Anaphase","Biosynthesis of D-series resolvins","Regulation of MECP2 expression
 and activity","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{osalmid,526-18-1,526181,2-Hydroxy-N-(4-hydroxyphenyl)benzamide,2HydroxyN(4hydroxyphenyl)benzamide,Oxaphenamide,Osalmide,4'-Hydroxysalicylanilide,4'Hydroxysalicylanilide,Oxaphenamid,Salmidochol,Oksafe
namid,Auxobil,Dribazil,Enidran,Saryuurin,Bilene,Driol,Driol-labaz,Driollabaz,Bilocol,Benzamide,2-hydroxy-N-(4-hydroxyphenyl,2hydroxyN(4hydroxyphenyl,T0353,Osalmid}

> <pdid>
PD013787

> <targets>
{RR,HBV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{4602}

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 O   0  0
    2.6053    3.0031    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <name>
CCI_2022

> <id>
32338

> <plate>
HYCPK24646

> <well>
B6

> <supplier_cmpd_name>
Valpromide

> <ctcr_id>
10976

> <supplier_cmpd_id>
HY-B2117

> <smiles>
CCCC(CCC)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"epoxide hydolase inhibitor"}

> <synonyms>
{Valpromide,2-PROPYLPENTANAMIDE,2PROPYLPENTANAMIDE,2430-27-5,2430275,Depamide,Dipropylacetamide,Valpramide,"2,2-Di-n-propylacetamide","2,2Dinpropylacetamide","Pentanamide, 2-propyl-","Pentanamide, 2pr
opyl",2-Propylpentamide,2Propylpentamide,2-Propylvaleramide,2Propylvaleramide,2-Ethylvaleramide,2Ethylvaleramide,"Propyl-2 valeramide","Propyl2 valeramide",Depamid,"Valeramide, 2-propyl-","Valeramide,
 2propyl",Val,T0355}

> <pdid>
PD006915

> <targets>
{2-epoxide hydrolase,Limonene-1,Epoxide Hydrolase,HSV}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71113}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1947   -1.5091    0.0000 C   0  0
   -5.1905   -3.0091    0.0000 C   0  0
   -3.8893   -3.7554    0.0000 C   0  0
   -2.5924   -3.0018    0.0000 C   0  0
   -2.5967   -1.5018    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
32339

> <plate>
HYCPK24635

> <well>
C9

> <supplier_cmpd_name>
Azobenzene

> <ctcr_id>
2515

> <supplier_cmpd_id>
HY-B2127

> <smiles>
c1ccc(cc1)\N=N/c2ccccc2

> <pd_targets>
{MAOB,MAOA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Ethanol oxidation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{azobenzene,103-33-3,103333,Diphenyldiazene,"Diazene, diphenyl-","Diazene, diphenyl","1,2-Diphenyldiazene","1,2Diphenyldiazene",(E)-Diphenyldiazene,(E)Diphenyldiazene,Azobisbenzene,Diazobenzene,Azofum
e,Azodibenzeneazofume,Diphenyldiimide,Azobenzide,Azobenzol,Benzofume,Benzeneazobenzene,(e)-azobenzene,(e)azobenzene,Diazene,T0609,1501172,Azobenzene,AZOBENZENE}

> <pdid>
PD001484

> <targets>
{Others}

> <classes>
{acaricide,Others}

> <pubchem_cids>
{2272}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  4  1  0
M  END
> <name>
CCI_2022

> <id>
32340

> <plate>
HYCPK24643

> <well>
O19

> <supplier_cmpd_name>
Uric acid

> <ctcr_id>
12809

> <supplier_cmpd_id>
HY-B2130

> <smiles>
O=c1[nH]c2c([nH]1)c(=O)[nH]c(=O)[nH]2

> <pd_targets>
{GDA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
{PYGL}

> <broad_moa>
{}

> <synonyms>
{"uric acid",69-93-2,69932,urate,"2,6,8-trioxypurine","2,6,8trioxypurine","Lithic acid","2,6,8-trihydroxypurine","2,6,8trihydroxypurine","2,6,8-Trioxopurine","2,6,8Trioxopurine","7,9-Dihydro-1H-purine
-2,6,8(3H)-trione","7,9Dihydro1Hpurine2,6,8(3H)trione",8-hydroxyxanthine,8hydroxyxanthine,"1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-","1HPurine2,6,8(3H)trione, 7,9dihydro","1H-Purine-2,6,8-triol","1HPu
rine2,6,8triol",Purine-2,Purine2,T0626,"Uric Acid"}

> <pdid>
PD008492

> <targets>
{Glycogen phosphorylase,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1175}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    1.7978   -5.7203    0.0000 Na  0  0
    2.5497   -4.4224    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  5  2  0
 12 13  1  0
 13  3  1  0
M  END
> <name>
CCI_2022

> <id>
32341

> <plate>
HYCPK24643

> <well>
O7

> <supplier_cmpd_name>
Uric acid (sodium)

> <ctcr_id>
15607

> <supplier_cmpd_id>
HY-B2130A

> <smiles>
[Na]Oc1nc2C(=O)NC(=O)Nc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2130A,"Uric acid (sodium)","Uric acid (sodium)"}

> <pdid>

> <targets>
{Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

122132  0  0  1  0            999 V2000
   -1.1502   -3.7659    0.0000 O   0  0
    0.1404   -3.0015    0.0000 C   0  0
    0.1238   -1.5016    0.0000 C   0  0
    1.4144   -0.7372    0.0000 C   0  0
    2.7217   -1.4728    0.0000 C   0  0
    2.7383   -2.9727    0.0000 C   0  0
    4.0456   -3.7082    0.0000 O   0  0
    1.4477   -3.7371    0.0000 C   0  0
    1.4643   -5.2370    0.0000 O   0  0
    1.4009    0.7635    0.0000 C   0  0
    0.0949    1.5014    0.0000 O   0  0
    2.6933    1.5265    0.0000 O   0  0
    2.6798    3.0272    0.0000 C   0  0
    1.3725    3.7629    0.0000 C   0  0
    1.3559    5.2628    0.0000 C   0  0
    2.6465    6.0271    0.0000 C   0  0
    3.9538    5.2916    0.0000 C   0  0
    5.2445    6.0559    0.0000 O   0  0
    3.9704    3.7916    0.0000 C   0  0
    5.2777    3.0561    0.0000 O   0  0
    0.0494    6.0015    0.0000 C   0  0
   -1.2426    5.2394    0.0000 O   0  0
    0.0350    7.5023    0.0000 O   0  0
   -1.2715    8.2409    0.0000 C   0  0
   -1.2860    9.7417    0.0000 C   0  0  1  0  0  0
    0.0074   10.5016    0.0000 O   0  0
   -0.0040   12.0016    0.0000 C   0  0  2  0  0  0
    1.2915   12.7592    0.0000 O   0  0
    2.5959   12.0169    0.0000 C   0  0
    2.6047   10.5169    0.0000 O   0  0
    3.8915   12.7745    0.0000 C   0  0
    3.8863   14.2745    0.0000 C   0  0
    5.1827   15.0291    0.0000 C   0  0
    5.1774   16.5290    0.0000 O   0  0
    6.4843   14.2836    0.0000 C   0  0
    7.7807   15.0382    0.0000 O   0  0
    6.4896   12.7836    0.0000 C   0  0
    7.7905   12.0351    0.0000 O   0  0
    7.7936   10.5343    0.0000 C   0  0
    6.4959    9.7820    0.0000 O   0  0
    9.0945    9.7858    0.0000 C   0  0
    9.0998    8.2857    0.0000 C   0  0
   10.4014    7.5403    0.0000 C   0  0
   10.4067    6.0403    0.0000 O   0  0
   11.6978    8.2948    0.0000 C   0  0
   12.9995    7.5494    0.0000 O   0  0
   11.6926    9.7948    0.0000 C   0  0
   12.9890   10.5493    0.0000 O   0  0
   10.3910   10.5403    0.0000 C   0  0
    5.1932   12.0291    0.0000 C   0  0
   -1.3087   12.7417    0.0000 C   0  0  2  0  0  0
   -1.3171   14.2425    0.0000 O   0  0
   -0.0220   15.0009    0.0000 C   0  0
    1.2814   14.2586    0.0000 O   0  0
   -0.0303   16.5017    0.0000 C   0  0
   -1.3320   17.2473    0.0000 C   0  0
   -1.3372   18.7473    0.0000 C   0  0
   -2.6389   19.4927    0.0000 O   0  0
   -0.0408   19.5018    0.0000 C   0  0
   -0.0461   21.0018    0.0000 O   0  0
    1.2608   18.7564    0.0000 C   0  0
    2.5595   19.5087    0.0000 O   0  0
    3.8608   18.7610    0.0000 C   0  0
    3.8635   17.2610    0.0000 O   0  0
    5.1595   19.5133    0.0000 C   0  0
    6.4612   18.7679    0.0000 C   0  0
    7.7576   19.5224    0.0000 C   0  0
    9.0593   18.7770    0.0000 O   0  0
    7.7524   21.0224    0.0000 C   0  0
    9.0488   21.7770    0.0000 O   0  0
    6.4507   21.7679    0.0000 C   0  0
    6.4455   23.2679    0.0000 O   0  0
    5.1543   21.0134    0.0000 C   0  0
    1.2661   17.2564    0.0000 C   0  0
   -2.6020   11.9818    0.0000 C   0  0  1  0  0  0
   -3.9060   12.7250    0.0000 O   0  0
   -3.9152   14.2258    0.0000 C   0  0
   -2.6206   14.9834    0.0000 O   0  0
   -5.2191   14.9690    0.0000 C   0  0
   -6.5156   14.2145    0.0000 C   0  0
   -7.8173   14.9600    0.0000 C   0  0
   -9.1137   14.2054    0.0000 O   0  0
   -7.8225   16.4600    0.0000 C   0  0
   -9.1242   17.2054    0.0000 O   0  0
   -6.5261   17.2145    0.0000 C   0  0
   -6.5283   18.7154    0.0000 O   0  0
   -5.2301   19.4685    0.0000 C   0  0
   -3.9298   18.7208    0.0000 O   0  0
   -5.2323   20.9693    0.0000 C   0  0
   -3.9359   21.7239    0.0000 C   0  0
   -3.9411   23.2239    0.0000 C   0  0
   -2.6447   23.9784    0.0000 O   0  0
   -5.2428   23.9694    0.0000 C   0  0
   -5.2480   25.4694    0.0000 O   0  0
   -6.5392   23.2148    0.0000 C   0  0
   -7.8408   23.9603    0.0000 O   0  0
   -6.5340   21.7149    0.0000 C   0  0
   -5.2245   16.4691    0.0000 C   0  0
   -2.5906   10.4819    0.0000 C   0  0  2  0  0  0
   -3.8862    9.7243    0.0000 O   0  0
   -5.1906   10.4667    0.0000 C   0  0
   -5.1993   11.9667    0.0000 O   0  0
   -6.4862    9.7092    0.0000 C   0  0
   -7.7909   10.4493    0.0000 C   0  0
   -9.0843    9.6895    0.0000 C   0  0
  -10.3889   10.4297    0.0000 O   0  0
   -9.0729    8.1895    0.0000 C   0  0
  -10.3663    7.4298    0.0000 O   0  0
   -7.7683    7.4494    0.0000 C   0  0
   -7.7539    5.9486    0.0000 O   0  0
   -6.4474    5.2099    0.0000 C   0  0
   -5.1554    5.9719    0.0000 O   0  0
   -6.4330    3.7091    0.0000 C   0  0
   -5.1284    2.9689    0.0000 C   0  0
   -5.1170    1.4689    0.0000 C   0  0
   -3.8123    0.7288    0.0000 O   0  0
   -6.4103    0.7091    0.0000 C   0  0
   -6.3990   -0.7908    0.0000 O   0  0
   -7.7150    1.4493    0.0000 C   0  0
   -9.0083    0.6894    0.0000 O   0  0
   -7.7264    2.9492    0.0000 C   0  0
   -6.4749    8.2091    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 41  1  0
 37 50  2  0
 50 31  1  0
 27 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 71 73  2  0
 73 65  1  0
 61 74  2  0
 74 55  1  0
 51 75  1  0
 75 76  1  6
 76 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  1  0
 81 83  2  0
 83 84  1  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 91 93  2  0
 93 94  1  0
 93 95  1  0
 95 96  1  0
 95 97  2  0
 97 89  1  0
 85 98  2  0
 98 79  1  0
 75 99  1  0
 99 25  1  0
 99100  1  1
100101  1  0
101102  2  0
101103  1  0
103104  2  0
104105  1  0
105106  1  0
105107  2  0
107108  1  0
107109  1  0
109110  1  0
110111  1  0
111112  2  0
111113  1  0
113114  2  0
114115  1  0
115116  1  0
115117  2  0
117118  1  0
117119  1  0
119120  1  0
119121  2  0
121113  1  0
109122  2  0
122103  1  0
M  END
> <name>
CCI_2022

> <id>
32342

> <plate>
HYCPK24644

> <well>
K4

> <supplier_cmpd_name>
Tannic acid

> <ctcr_id>
3740

> <supplier_cmpd_id>
HY-B2136

> <smiles>
Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OC[C@H]3O[C@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)[C@@H](OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)
c9)c8)[C@@H]3OC(=O)c%10cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10

> <pd_targets>
{DLAT,CA1,TST,GROES,GROL,HSPD1,HSPE1,AKR1B1,CA6,HMGCR,L3MBTL1,LTC4S,ALOX15,MAPK14,CA2,TGR,AMPC,MAPK1,MAPK3,USP2,CYP1A2,FYN,TBXAS1,SLCO1B1,CYP2C9,SLCO1B3,LCK,PDE5A,ANO1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator",Transporter,"Ion channel",Lyase,Transferase,Oxidoreductase,Reader,Kinase,Hydrolase,Protease,"Cytochrome P450","Electroch
emical transporter",Phosphodiesterase,"Other ion channel","Methyl-lysine/arginine binding protein","Protein Kinase","Cysteine protease","Cytochrome P450 family 1","Cytochrome P450 family 5","SLC super
family of solute carriers","Cytochrome P450 family 2","Phosphodiesterase 5","Chloride channel","MBT domain","CMGC protein kinase group","Cysteine protease CA clan","Cytochrome P450 family 1A","TK prot
ein kinase group","Cytochrome P450 family 5A","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 2C","Phosphodiesterase 5A","Calcium-activated chloride channel","CM
GC protein kinase MAPK family","Cysteine protease C19 family","Cytochrome P450 1A1","Tyrosine protein kinase Src family","Cytochrome P450 5A1","Cytochrome P450 2C9","CMGC protein kinase p38 subfamily"
,"CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Carbonic anhydrases","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Peptidases and proteinase
s","Cytochrome P450","Catalytic receptors","SLC superfamily of solute carriers","Cyclic nucleotide turnover/signalling","Other ion channels","Leukotriene and lipoxin metabolism",Lipoxygenases,"CMGC: C
ontaining CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","CYP1 family","Receptor kinases",CYP5,"CYP7 and CYP8 families","SLCO family of organic anion transporting polypeptides","CYP2 fami
ly: drug metabolising subset",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Chloride channels","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","TK: Tyrosine
 kinase","Calcium activated chloride channel","p38 subfamily","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Gene expression (Transcription)","Transport of small molecules",Hemostasis,"Infectious disease","Cytokine Signaling in Immune system","Metabolism of amino acids an
d derivatives","Metabolism of lipids","Reversible hydration of carbon dioxide","RNA Polymerase II Transcription","Innate Immune System","O2/CO2 exchange in erythrocytes","Biological oxidations","Plate
let homeostasis","Ion channel transport","Infection with Mycobacterium tuberculosis","Signaling by Interleukins","Sulfur amino acid metabolism","Metabolism of steroids","Generic Transcription Pathway"
,"Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","HIV Infe
ction","Nitric oxide stimulates guanylate cyclase","Stimuli-sensing channels","Latent infection - Other responses of Mtb to phagocytosis","Interleukin-12 family signaling","Degradation of cysteine and
 homocysteine","Metabolism of steroid hormones","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-d
erived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Host Interactions of HIV factors","Bile acid and bile salt metabolism","cGMP effects","Cell redox hom
eostasis","Interleukin-12 signaling","Sulfide oxidation to sulfate","Pregnenolone biosynthesis","Activation of gene expression by SREBF (SREBP)","Regulation of TP53 Activity","Biosynthesis of DHA-deri
ved sulfido conjugates","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane",Xenobiotics,"The role of Nef in HIV-1 replication and disease pathogenesis",Eicosanoids,"Recycling of
 bile acids and salts","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Activity through Methylation","Biosynthesis of maresin conjugates in tis
sue regeneration (MCTR)","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Regulation of TP53 Expression and Degradation","Aromatic amines can be N-hydroxylated or N-d
ealkylated by CYP1A2","Nef and signal transduction","CYP2E1 reactions","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAPK targets/ Nuclear events me
diated by MAP kinases","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANO1}

> <broad_moa>
{"PARG inhibitor"}

> <synonyms>
{KBioGR_001056,KBioGR001056,KBioGR-001056,"KBioGR 001056",Spectrum3_001616,Spectrum3001616,Spectrum3-001616,"Spectrum3 001616",Spectrum4_000588,Spectrum4000588,Spectrum4-000588,"Spectrum4 000588",Spec
trum5_001292,Spectrum5001292,Spectrum5-001292,"Spectrum5 001292","TANNIC ACID",Glycerite,1401-55-4,1401554,SR-05000001967,SR05000001967,Spectrum_001585,Spectrum001585,Spectrum-001585,"Spectrum 001585"
,SpecPlus_000817,SpecPlus000817,SpecPlus-000817,"SpecPlus 000817",Spectrum2_000543,Spectrum2000543,Spectrum2-000543,"Spectrum2 000543",KBioSS_002065,KBioSS002065,KBioSS-002065,"KBioSS 002065",DivK1c_0
06913,DivK1c006913,DivK1c-006913,"DivK1c 006913",SPECTRUM1504105,SPBio_000585,SPBio000585,SPBio-000585,"SPBio 000585",CHEMBL3039201,SCHEMBL,T0801,1504105,"Tannic acid"}

> <pdid>
PD001283

> <targets>
{Potassium Channel}

> <classes>
{nonspecific enzyme/receptor blocker,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{16134267}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7883   -8.3192    0.0000 C   0  0
    0.2883   -8.3139    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2973   -5.7159    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32343

> <plate>
HYCPK24637

> <well>
L10

> <supplier_cmpd_name>
Bendazol

> <ctcr_id>
11013

> <supplier_cmpd_id>
HY-B2141

> <smiles>
C(c1nc2ccccc2[nH]1)c1ccccc1

> <pd_targets>
{CYP2B1,AMPC,GAA}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Hydrolase,"Cytochrome P450 family 2","Cytochrome P450 family 2B","Cytochrome P450 2B1"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism","Glycogen storage diseases","Glycogen storage disease type II (GAA)"}

> <broad_targets>
{}

> <broad_moa>
{"nitric oxide synthase stimulant"}

> <synonyms>
{Bendazol,621-72-7,621727,2-Benzylbenzimidazole,2Benzylbenzimidazole,2-Benzyl-1H-benzimidazole,2Benzyl1Hbenzimidazole,Dibazol,Dibazole,2-Benzyl-1H-benzo(d)imidazole,2Benzyl1Hbenzo(d)imidazole,2-Benzyl
-1H-benzoimidazole,2Benzyl1Hbenzoimidazole,Bendazole,Tromasedan,Dibasol,2-Benzylbenziminazole,2Benzylbenziminazole,"Bendazol (INN:DCF)","2-Benzyl-1H-1,3-Benzodiazole","2Benzyl1H1,3Benzodiazole",BE,T13
22}

> <pdid>
PD013875

> <targets>
{Dopamine,NO Synthase}

> <classes>
{GPCR/G Protein,Neuroscience,Immunology/Inflammation}

> <pubchem_cids>
{12132}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.2951   -4.4650    0.0000 Na  0  3
    2.5490  -12.2198    0.0000 C   0  0
    1.7972  -10.9218    0.0000 O   0  0
    2.5450   -9.6205    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0452   -7.0225    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  5
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    0.2951   -8.3214    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 12  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  8 26  2  0
 26  4  1  0
 26 27  1  0
M  CHG  2   1   1  20  -1
M  END
> <name>
CCI_2022

> <id>
32344

> <plate>
HYCPK24644

> <well>
A6

> <supplier_cmpd_name>
Ilaprazole (sodium)

> <ctcr_id>
16179

> <supplier_cmpd_id>
HY-B2145

> <smiles>
[Na+].COc1ccnc(CS(=O)c2nc3ccc(cc3[n-]2)n4cccc4)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IY-81149 (sodium)",HY-B2145,"Ilaprazole (sodium)","Ilaprazole (sodium)"}

> <pdid>

> <targets>
{Proton Pump,TOPK}

> <classes>
{Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 N   0  0
   -1.2986   -3.7517    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
M  END
> <name>
CCI_2022

> <id>
32345

> <plate>
HYCPK24633

> <well>
J13

> <supplier_cmpd_name>
2-Aminobenzenesulfonamide

> <ctcr_id>
1473

> <supplier_cmpd_id>
HY-B2147

> <smiles>
Nc1ccccc1[S](N)(=O)=O

> <pd_targets>
{CA1,CA2,CA9,CA4,CA6,MTCA2,CA5A,CA13,CYNT,NCE103,MTCA1,CA14,CA5B,CA12,CA7,CA15,AMPC}

> <pathway_gtopdb>
{Enzyme,Lyase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Immune System","Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Cellular responses to stres
s","Reversible hydration of carbon dioxide","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA12,CA14,CA2,CA6,CA9}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW91,2-Aminobenzenesulfonamide,2Aminobenzenesulfonamide,3306-62-5,3306625,Orthanilamide,o-Aminobenzenesulfonamide,oAminobenzenesulfonamide,o-Sulfanilamide,oSulfanilamide,"Benzenesulfonamide, 2-ami
no-","Benzenesulfonamide, 2amino",2-Amino-benzenesulfonamide,"Benzenesulfonamide, o-amino-","Benzenesulfonamide, oamino",MFCD00007932,2-aminobenzene-1-sulfonamide,2aminobenzene1sulfonamide,CHEMBL6705,
o-Aminoben,oAminoben,T2187,Prestw-913}

> <pdid>
PD000695

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{72894}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.2047   -5.9995    0.0000 C   0  0
    3.9048   -5.2510    0.0000 C   0  0
    3.9021   -3.7502    0.0000 C   0  0
    2.6015   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8990   -0.7507    0.0000 C   0  0
    5.1988   -1.5010    0.0000 N   0  0
    6.5514   -0.8826    0.0000 C   0  0
    7.5529   -1.9993    0.0000 N   0  0
    6.8004   -3.2969    0.0000 C   0  0
    5.3338   -2.9821    0.0000 N   0  0
    3.9236   -2.2658    0.0000 C   0  0
    4.7894   -2.7661    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  5 12  1  0
 12 13  3  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END
> <name>
CCI_2022

> <id>
32346

> <plate>
HYCPK24636

> <well>
H17

> <supplier_cmpd_name>
Myclobutanil

> <ctcr_id>
11312

> <supplier_cmpd_id>
HY-B2148

> <smiles>
CCCCC(Cn1cncn1)(C#N)c1ccc(cc1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MYCLOBUTANIL,88671-89-0,88671890,Systhane,"2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(4-chlorophenyl)hexanenitrile","2((1H1,2,4Triazol1yl)methyl)2(4chlorophenyl)hexanenitrile",Rally,"2-(4-chlorophenyl)-2-(
1,2,4-triazol-1-ylmethyl)hexanenitrile","2(4chlorophenyl)2(1,2,4triazol1ylmethyl)hexanenitrile","2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile","2(4Chlorophenyl)2(1H1,2,4triazol1ylme
thyl)hexanenitrile",CHEBI:,T2199,Myclobutanil}

> <pdid>
PD000134

> <targets>
{Antifungal,Fungal}

> <classes>
{Infection,Anti-infection}

> <pubchem_cids>
{6336}

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
    7.8030   -1.5008    0.0000 C   0  0
    9.1038   -2.2494    0.0000 C   0  0
    9.9690   -1.7479    0.0000 C   0  0
    9.1069   -3.7494    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2039    2.9994    0.0000 C   0  0
    6.5016    2.2471    0.0000 C   0  0
    5.2070    4.4994    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
32347

> <plate>
HYCPK24635

> <well>
A19

> <supplier_cmpd_name>
Quadrol

> <ctcr_id>
14266

> <supplier_cmpd_id>
HY-B2149

> <smiles>
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"N,N,N2,N2-Tetrakis(2-hydroxypropyl)ethylenediamine",EDTP,HY-B2149,Quadrol,Quadrol}

> <pdid>
PD002511

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 Cl  0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 O   0  0
   -9.0947    5.2462    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -3.8793   -5.2562    0.0000 O   0  0
   -2.5769   -6.0003    0.0000 C   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 20  1  0
M  END
> <name>
CCI_2022

> <id>
32348

> <plate>
HYCPK24637

> <well>
H16

> <supplier_cmpd_name>
Chlorotrianisene

> <ctcr_id>
6579

> <supplier_cmpd_id>
HY-B2158

> <smiles>
COc1ccc(cc1)C(Cl)=C(c2ccc(OC)cc2)c3ccc(OC)cc3

> <pd_targets>
{CYP2C19,HIF1A,LMNA,TSHR,LEF,NPSR1,KDM4E,MAPT,HSD17B10,ALDH1A1,HPGD,ESR2,ESR1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,Oxid
oreductase,"Nuclear receptor","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cysteine protease","Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 3","Cytochro
me P450 family 2C","Glycohormone receptor","Cysteine protease CA clan","Metallo protease MAE clan","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfam
ily 3 group A","Cytochrome P450 2C19","Cysteine protease C1A family","Metallo protease M34 family","Neuropeptide receptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone rece
ptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein
 hormone receptors","Neuropeptide S receptor","1.14.11.- Histone demethylases","Prostaglandin synthases","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle",Disease,"Neuronal System","Signal Transduction","Gene expression (Transcription)","Biological oxidations","Cellular responses to stres
s",Mitotic,"Infectious disease","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Metabolism of lipids","Intracellular signaling by second messengers","RNA Polymeras
e II Transcription","Phase I - Functionalization of compounds","Cellular response to hypoxia","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Neurotransmitter receptors and 
postsynaptic signal transmission","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Generic Transcription Pathway","Cyt
ochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake
 and function of anthrax toxins","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT network","Transcript
ional regulation by RUNX1",Xenobiotics,"Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Biosynthesis of D-series resolvin
s",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory
 cytokines production","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogenic hormone"}

> <synonyms>
{chlorotrianisene,569-57-3,569573,Chlortrianizen,Chlortrianisestrol,TACE,Chlorotrianisine,Chlorestrolo,Chlorotrianizen,Chlortrianisen,Chloortrianisestrol,Clorotrisin,Hormonisene,Khlortrianizen,Clorest
rolo,Merbentul,Anisene,Metace,Rianil,Chlortrianisoestrolu,T2569,S4629,1500181,Prestw-757,Chlorotrianisene,CHLOROTRIANISENE}

> <pdid>
PD009120

> <targets>
{Estrogen/progestogen Receptor,COX,Estrogen Receptor/ERR}

> <classes>
{Endocrinology & Hormones,estrogen,Immunology/Inflammation,Others}

> <pubchem_cids>
{11289}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  5 18  1  0
 18 19  1  0
 19  2  1  0
M  END
> <name>
CCI_2022

> <id>
32349

> <plate>
HYCPK24635

> <well>
A15

> <supplier_cmpd_name>
Melperone

> <ctcr_id>
15991

> <supplier_cmpd_id>
HY-B2169

> <smiles>
CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2169,Melperone,Melperone}

> <pdid>
PD008997

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 51  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 O   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1991   -2.9856    0.0000 C   0  0
   -6.5020   -3.7290    0.0000 C   0  0
   -7.7973   -2.9724    0.0000 C   0  0
   -7.7897   -1.4725    0.0000 C   0  0
   -6.4869   -0.7290    0.0000 C   0  0
   -5.1917   -1.4855    0.0000 C   0  0
   19.3956   -5.9966    0.0000 Cl  0  0
   18.0966   -5.2466    0.0000 C   0  0
   18.0965   -3.7466    0.0000 C   0  0
   16.7975   -2.9966    0.0000 C   0  0
   15.4985   -3.7466    0.0000 C   0  0
   15.4985   -5.2466    0.0000 C   0  0
   16.7975   -5.9966    0.0000 C   0  0
   14.1972   -2.9988    0.0000 C   0  0
   12.8985   -3.7511    0.0000 O   0  0
   11.5972   -3.0034    0.0000 C   0  0
   10.2985   -3.7557    0.0000 C   0  0
    8.9972   -3.0079    0.0000 N   0  0
    7.6981   -3.7579    0.0000 C   0  0
    6.3991   -3.0079    0.0000 C   0  0
    6.3990   -1.5079    0.0000 C   0  0
    7.6980   -0.7579    0.0000 C   0  0
    8.9971   -1.5079    0.0000 C   0  0
   14.1945   -1.4981    0.0000 C   0  0
   12.8952   -0.7485    0.0000 C   0  0
   12.8946    0.7515    0.0000 C   0  0
   14.1934    1.5020    0.0000 C   0  0
   15.4927    0.7525    0.0000 C   0  0
   15.4933   -0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 32 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
M  END
> <name>
CCI_2022

> <id>
32350

> <plate>
HYCPK24644

> <well>
K20

> <supplier_cmpd_name>
Cloperastine fendizoate

> <ctcr_id>
15704

> <supplier_cmpd_id>
HY-B2179

> <smiles>
OC(=O)c1ccccc1C(=O)c2ccc(O)c(c2)c3ccccc3.Clc4ccc(cc4)C(OCCN5CCCCC5)c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2179,"Cloperastine fendizoate","Cloperastine fendizoate"}

> <pdid>
PD063500

> <targets>
{Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.5898   -2.1560    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.0899   -0.9120    0.0000 C   0  0
   -3.0226   -2.4105    0.0000 C   0  0
   -1.5767   -2.8095    0.0000 C   0  0
   -1.0496   -4.2139    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -4.3404   -0.0867    0.0000 S   0  0
   -5.6817   -0.7583    0.0000 O   0  0
   -5.5927    0.7389    0.0000 O   0  0
   -4.2517    1.4115    0.0000 O   0  0
   -5.5037    2.2377    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  2  0
 15  4  1  0
 10 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
32351

> <plate>
HYCPK24635

> <well>
A11

> <supplier_cmpd_name>
Sodium gualenate

> <ctcr_id>
14261

> <supplier_cmpd_id>
HY-B2191

> <smiles>
CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Guaiazulenesulfonate sodium",HY-B2191,"Sodium gualenate","Sodium gualenate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 49  0  0  1  0            999 V2000
  -16.1029   -1.7363    0.0000 C   0  0
  -16.0939   -3.2363    0.0000 O   0  0
  -14.7901   -3.9797    0.0000 C   0  0
  -13.4966   -3.2201    0.0000 C   0  0
  -12.1920   -3.9604    0.0000 C   0  0
  -10.8963   -3.2030    0.0000 C   0  0
   -9.5921   -3.9455    0.0000 C   0  0
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3049   -1.6881    0.0000 O   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  2  0  0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
    0.8750    2.0230    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    3.0157    0.0000    0.0000 C   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
    2.5536    2.4440    0.0000 C   0  0  2  0  0  0
    1.5204    3.5314    0.0000 C   0  0
    4.0126    2.7957    0.0000 C   0  0
    4.4384    4.2348    0.0000 C   0  0
    5.8975    4.5865    0.0000 C   0  0
    6.3233    6.0257    0.0000 C   0  0
    7.7816    6.3772    0.0000 C   0  0
    5.2901    7.1131    0.0000 C   0  0
  -12.1810   -5.4604    0.0000 C   0  0
  -13.4744   -6.2200    0.0000 C   0  0
  -14.7790   -5.4797    0.0000 C   0  0
  -16.0724   -6.2393    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 24 26  1  0
 26 16  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 14  1  0
 29 30  1  0
 30 11  1  0
 30 31  1  0
 30 32  1  0
 21 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43  3  1  0
 43 44  1  0
M  END
> <name>
CCI_2022

> <id>
32352

> <plate>
HYCPK24642

> <well>
A13

> <supplier_cmpd_name>
³-Oryzanol

> <ctcr_id>
16137

> <supplier_cmpd_id>
HY-B2194

> <smiles>
COc1cc(\C=C\C(=O)O[C@H]2CC[C@]34CC35CC[C@]6(C)[C@H](CC[C@@]6(C)C5CCC4C2(C)C)[C@H](C)CCC=C(C)C)ccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2194,³-Oryzanol,³-Oryzanol}

> <pdid>
PD014661

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   18.1999    0.0000    0.0000 O   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5991    0.0004    0.0000 C   0  0
   27.2998    2.2500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 10 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
CCI_2022

> <id>
32353

> <plate>
HYCPK24635

> <well>
A7

> <supplier_cmpd_name>
Gefarnate

> <ctcr_id>
14272

> <supplier_cmpd_id>
HY-B2206

> <smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(=O)OC\C=C(/C)\CCC=C(C)C)\C)\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2206,Gefarnate,Gefarnate}

> <pdid>
PD014761

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 95106  0  0  0  0            999 V2000
    1.7902   -7.6547    0.0000 C   0  0
    1.7852   -6.1547    0.0000 C   0  0
    0.6631   -5.5087    0.0000 C   0  0
   -0.4251   -6.1547    0.0000 N   0  0
   -1.5302   -5.5087    0.0000 C   0  0
   -2.8362   -6.2464    0.0000 O   0  0
   -1.5132   -4.2335    0.0000 C   0  0
   -4.9476   -3.3324    0.0000 C   0  0
   -4.9476   -2.0572    0.0000 C   0  0
   -6.3750   -2.5183    0.0000 C   0  0
   -5.6957   -1.0201    0.0000 C   0  0
   -7.1069   -0.5131    0.0000 C   0  0
   -8.2538   -1.4811    0.0000 C   0  0
   -9.6651   -0.9730    0.0000 O   0  0
   -7.9886   -2.9575    0.0000 N   0  0
   -4.8116    0.1190    0.0000 C   0  0
   -4.8116    2.0743    0.0000 C   0  0
   -5.7643    1.7705    0.0000 C   0  0
   -5.5597    3.1284    0.0000 C   0  0
   -6.0524    2.2582    0.0000 C   0  0
   -6.2721    4.4339    0.0000 C   0  0
   -7.7717    4.4950    0.0000 C   0  0
   -8.4690    5.8231    0.0000 O   0  0
   -8.5736    3.2273    0.0000 N   0  0
   -4.8116    4.1485    0.0000 C   0  0
   -5.2775    5.5753    0.0000 C   0  0
   -4.2757    6.6928    0.0000 C   0  0
   -4.7417    8.1195    0.0000 C   0  0
   -3.7405    9.2364    0.0000 O   0  0
   -6.2095    8.4286    0.0000 N   0  0
   -3.5874    3.7575    0.0000 C   0  0
   -3.5874    2.4823    0.0000 N   0  0
   -2.5163    1.0711    0.0000 Co  0  1
    5.6787    0.4761    0.0000 N   0  0
    5.5427   -0.7821    0.0000 C   0  0
    6.7158   -1.3092    0.0000 N   0  0
    6.6988   -4.5055    0.0000 C   0  0
    6.8688   -5.5937    0.0000 O   0  0
    5.8827   -6.0867    0.0000 C   0  0
    5.6460   -7.5709    0.0000 C   0  0
    6.8102   -8.5168    0.0000 O   0  0
    5.1006   -5.3046    0.0000 C   0  0
    5.1006   -4.2165    0.0000 O   0  0
    3.9955   -4.8456    0.0000 P   0  0
    2.5001   -4.9630    0.0000 O   0  0
    4.8317   -3.6003    0.0000 O   0  5
    2.8904   -5.5087    0.0000 O   0  0
    5.6107   -4.3185    0.0000 C   0  0
    4.9426   -2.9755    0.0000 O   0  0
    7.5659   -0.3570    0.0000 C   0  0
    8.8411   -0.3570    0.0000 C   0  0
    9.4871    0.7311    0.0000 C   0  0
   10.9871    0.7260    0.0000 C   0  0
    8.8411    1.8362    0.0000 C   0  0
    9.5875    3.1373    0.0000 C   0  0
    7.5489    1.8362    0.0000 C   0  0
    6.9368    0.7311    0.0000 C   0  0
   -1.5132   -0.3910    0.0000 N   0  0
   -1.5132   -1.6662    0.0000 C   0  0
   -0.2890   -2.0572    0.0000 C   0  0
    0.1892   -3.4798    0.0000 C   0  0
    1.6601   -3.7779    0.0000 C   0  0
    2.6545   -2.6538    0.0000 C   0  0
    2.1793   -1.2310    0.0000 O   0  0
    4.1243   -2.9532    0.0000 N   0  0
    0.4421   -1.0201    0.0000 C   0  0
    1.1663    0.2934    0.0000 C   0  0
    1.1767   -2.3279    0.0000 C   0  0
   -0.2890    0.0000    0.0000 C   0  0
    0.3060    1.0881    0.0000 C   0  0
   -0.2720    1.9042    0.0000 C   0  0
   -1.3772    2.4823    0.0000 N   0  0
   -1.3772    3.7575    0.0000 C   0  0
   -2.4823    4.4035    0.0000 C   0  0
   -2.4823    5.9035    0.0000 C   0  0
    0.0000    4.1485    0.0000 C   0  0
   -0.9324    5.3235    0.0000 C   0  0
    1.4790    4.3287    0.0000 C   0  0
    2.0853    5.7016    0.0000 C   0  0
    3.5765    5.8639    0.0000 O   0  0
    1.1995    6.9122    0.0000 N   0  0
    0.5781    3.1284    0.0000 C   0  0
    2.0795    3.1451    0.0000 C   0  0
    2.8467    1.8551    0.0000 C   0  0
    4.3474    1.8736    0.0000 C   0  0
    5.1141    0.5844    0.0000 O   0  0
    5.0809    3.1820    0.0000 N   0  0
   -2.6183   -2.3123    0.0000 C   0  0
   -3.7235   -1.6662    0.0000 C   0  0
   -3.7235   -0.3910    0.0000 N   0  5
   -2.6183   -3.8123    0.0000 C   0  0
   -2.4650    2.5910    0.0000 O   0  5
   -2.4877    4.0917    0.0000 C   0  0
   -1.2007    4.8621    0.0000 O   0  0
   -3.7982    4.8215    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  3
 32 17  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47  2  1  0
 42 48  1  0
 48 37  1  0
 48 49  1  0
 36 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 34  1  0
 57 50  1  0
 33 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 60 66  1  0
 66 67  1  0
 66 68  1  0
 66 69  1  0
 69 58  1  0
 69 70  2  3
 70 71  1  0
 71 72  2  3
 72 33  1  0
 72 73  1  0
 73 74  2  3
 74 31  1  0
 74 75  1  0
 73 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 79 80  2  0
 79 81  1  0
 76 82  1  0
 82 71  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  2  0
 85 87  1  0
 59 88  1  0
 88 89  2  3
 89  9  1  0
 89 90  1  0
 90 16  1  0
 90 33  1  0
 88 91  1  0
 33 92  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
M  CHG  4  33   3  46  -1  90  -1  92  -1
M  END
> <name>
CCI_2022

> <id>
32354

> <plate>
HYCPK24635

> <well>
A5

> <supplier_cmpd_name>
Hydroxocobalamin (acetate)

> <ctcr_id>
14270

> <supplier_cmpd_id>
HY-B2209B

> <smiles>
CC1CNC(=O)CCC2(C)C(CC(=O)N)C3C4(C)C(C)(CC(=O)N)C(CCC(=O)N)C5=[N]4[Co+3]67([N]8=CN(C9OC(CO)C(OP(=O)([O-])O1)C9O)c%10cc(C)c(C)cc8%10)([N]%11=C(C(CCC(=O)N)C(C)(C)C%11=CC%12=[N]6C(=C5C)C(C)(CC(=O)N)C%12CC
C(=O)N)C(=C2[N-]37)C)[O-]C(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2209B,"Hydroxocobalamin (acetate)","Hydroxocobalamin (acetate)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    3.8869   -8.2595    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4889   -5.2601    0.0000 S   0  0
    6.4894   -3.7592    0.0000 C   0  0
    5.1904   -3.0092    0.0000 O   0  0
    7.7889   -3.0084    0.0000 C   0  0
    7.7916   -1.5084    0.0000 C   0  0
    9.0919   -0.7606    0.0000 C   0  0
   10.3896   -1.5128    0.0000 C   0  0
   10.3871   -3.0128    0.0000 C   0  0
    9.0868   -3.7606    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0807   -9.7688    0.0000 C   0  0
   10.3797  -10.5188    0.0000 N   0  0
   10.3797  -12.0188    0.0000 C   0  0
   11.6787  -12.7688    0.0000 C   0  0
    9.0806  -12.7688    0.0000 N   0  0
    7.7816  -12.0187    0.0000 C   0  0
    6.4826  -12.7687    0.0000 N   0  0
    7.7881   -7.5193    0.0000 C   0  0
    9.0847   -8.2734    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 24 34  1  0
 34 35  2  0
M  END
> <name>
CCI_2022

> <id>
32355

> <plate>
HYCPK24635

> <well>
A3

> <supplier_cmpd_name>
Dibenzoyl Thiamine

> <ctcr_id>
14269

> <supplier_cmpd_id>
HY-B2212

> <smiles>
C\C(=C(/CCOC(=O)c1ccccc1)\SC(=O)c2ccccc2)\N(Cc3cnc(C)nc3N)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bentiamine,HY-B2212,"Dibenzoyl Thiamine","Dibenzoyl Thiamine"}

> <pdid>
PD078450

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  3
   -1.3786    3.8595    0.0000 C   0  0
   -1.8372    5.2877    0.0000 S   0  0
   -3.3372    5.2929    0.0000 C   0  0
   -4.2111    6.5099    0.0000 C   0  0
   -3.5939    7.8779    0.0000 C   0  0
   -4.4689    9.0963    0.0000 O   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.0994    2.6733    0.0000 O   0  5
    6.3987    3.4229    0.0000 N   0  3
    7.6980    2.6733    0.0000 O   0  0
    6.3987    4.9229    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14  7  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  4   7   1  19  -1  20   1  22  -1
M  END
> <name>
CCI_2022

> <id>
32356

> <plate>
HYCPK24634

> <well>
F20

> <supplier_cmpd_name>
Thiamine nitrate

> <ctcr_id>
15980

> <supplier_cmpd_id>
HY-B2223

> <smiles>
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[O-][N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vitamin B1 nitrate",HY-B2223,"Thiamine nitrate","Thiamine nitrate"}

> <pdid>
PD010200

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
   11.6963    0.7681    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.3998   -2.9850    0.0000 C   0  0
    9.1003   -3.7358    0.0000 C   0  0
    9.0998   -5.2358    0.0000 O   0  0
    9.0990   -0.7364    0.0000 S   0  0
    7.8003   -1.4887    0.0000 S   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    3.8933    0.7554    0.0000 C   0  0
    2.5919    1.5012    0.0000 O   0  0
    6.4995    0.7599    0.0000 C   0  0
    7.7990    1.5107    0.0000 C   0  0
    7.7995    3.0107    0.0000 O   0  0
   13.0002   -1.4796    0.0000 N   0  0
   14.2989   -0.7273    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   15.6003   -2.9752    0.0000 C   0  0
   16.8994   -3.7251    0.0000 N   0  0
   18.1984   -2.9751    0.0000 C   0  0
   19.4975   -3.7250    0.0000 C   0  0
   18.1984   -1.4751    0.0000 N   0  0
   16.8993   -0.7251    0.0000 C   0  0
   16.8993    0.7749    0.0000 N   0  0
   13.0060   -2.9804    0.0000 C   0  0
   14.3074   -3.7263    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
 35 36  1  0
 27 37  1  0
 37 38  2  0
M  END
> <name>
CCI_2022

> <id>
32357

> <plate>
HYCPK24646

> <well>
B18

> <supplier_cmpd_name>
Thiamine disulfide

> <ctcr_id>
15881

> <supplier_cmpd_id>
HY-B2224

> <smiles>
C\C(=C(\CCO)/SS\C(=C(/C)\N(Cc1cnc(C)nc1N)C=O)\CCO)\N(Cc2cnc(C)nc2N)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2224,"Thiamine disulfide","Thiamine disulfide"}

> <pdid>
PD014449

> <targets>
{Endogenous Metabolite,HIV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 49 56  0  0  0  0            999 V2000
    1.6541   -5.0697    0.0000 C   0  0
    2.7650   -4.0617    0.0000 C   0  0
    2.4481   -2.5954    0.0000 C   0  0
    3.3500   -1.6198    0.0000 C   0  0
    4.8321   -1.8609    0.0000 C   0  0
    5.3649   -3.2630    0.0000 O   0  0
    2.8347   -0.4418    0.0000 C   0  0
    3.6077    0.9387    0.0000 C   0  0
    2.7610    2.3009    0.0000 C   0  0
    3.2948    3.0555    0.0000 C   0  0
    4.7819    2.8435    0.0000 C   0  0
    5.7110    4.0212    0.0000 C   0  0
    2.5217    4.3256    0.0000 C   0  0
    1.1780    3.7550    0.0000 C   0  0
    0.0000    4.5281    0.0000 C   0  0
   -1.4173    3.7550    0.0000 C   0  0
   -2.4849    4.3256    0.0000 C   0  0
   -2.6830    5.8125    0.0000 C   0  0
   -3.4421    3.4237    0.0000 C   0  0
   -4.7506    4.1570    0.0000 C   0  0
   -4.7708    5.6577    0.0000 C   0  0
   -6.0801    6.3914    0.0000 C   0  0
   -6.9395    5.8800    0.0000 O   0  0
   -6.1004    7.8921    0.0000 O   0  0
   -7.4089    8.6253    0.0000 Na  0  0
   -2.8347    2.2824    0.0000 C   0  0
   -1.4173    2.2824    0.0000 N   0  0
    0.0000    0.9756    0.0000 Cu  0  2
    1.2149   -0.4786    0.0000 N   0  0
    1.1964   -2.0432    0.0000 C   0  0
    0.0000   -2.8347    0.0000 C   0  0
   -1.5094   -2.0248    0.0000 C   0  0
   -2.7242   -2.5954    0.0000 C   0  0
   -3.6814   -1.3437    0.0000 C   0  0
   -5.1755   -1.2312    0.0000 C   0  0
   -5.8235    0.1217    0.0000 O   0  0
   -6.0239   -2.4692    0.0000 O   0  0
   -7.5195   -2.3544    0.0000 Na  0  0
   -2.9083   -0.4418    0.0000 C   0  0
   -3.6077    1.0124    0.0000 C   0  0
   -5.1046    1.1245    0.0000 C   0  0
   -5.7560    2.4766    0.0000 C   0  0
   -5.1925    3.3027    0.0000 O   0  0
   -7.2525    2.5894    0.0000 O   0  0
   -7.6866    3.4903    0.0000 Na  0  0
   -1.4910   -0.4602    0.0000 N   0  5
   -3.0799   -4.0526    0.0000 C   0  0
    1.1780    2.2824    0.0000 N   0  5
    2.9811    5.7535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  2  3
 27 16  1  0
 27 28  1  0
 28 29  1  0
 29  7  1  0
 29 30  2  3
 30  3  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  2  3
 40 26  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 39 46  1  0
 46 28  1  0
 46 32  1  0
 33 47  1  0
 28 48  1  0
 48  9  1  0
 48 14  1  0
 13 49  1  0
M  CHG  3  28   2  46  -1  48  -1
M  END
> <name>
CCI_2022

> <id>
32358

> <plate>
HYCPK24636

> <well>
N12

> <supplier_cmpd_name>
Sodium copper chlorophyllin B

> <ctcr_id>
14585

> <supplier_cmpd_id>
HY-B2226

> <smiles>
CCC1=C(C=O)C2=CC3=C(C=C)C(=C4C=C5C(C)C(CCC(=O)O[Na])C6=[N]5[Cu+2]7([N]2=C1C=C8C(=C(C(=O)O[Na])C(=C6CC(=O)O[Na])[N-]78)C)[N-]34)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2226,"Sodium copper chlorophyllin B","Sodium copper chlorophyllin B"}

> <pdid>

> <targets>
{HIV,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 10  0  0  0  0            999 V2000
   12.7999    0.3750    0.0000 Ca  0  2
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  5
    7.7000    2.2500    0.0000 C   0  0
    7.7000    0.7500    0.0000 C   0  0
    6.4007    0.0004    0.0000 O   0  0
    9.0000    0.0000    0.0000 C   0  0
   10.2992    0.7496    0.0000 O   0  0
    9.0000   -1.5000    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  3   1   2   7  -1  13  -1
M  END
> <name>
CCI_2022

> <id>
32359

> <plate>
HYCPK24635

> <well>
I17

> <supplier_cmpd_name>
Calcium lactate

> <ctcr_id>
15997

> <supplier_cmpd_id>
HY-B2227A

> <smiles>
[Ca+2].CC(O)C(=O)[O-].CC(O)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2227A,"Calcium lactate","Calcium lactate"}

> <pdid>
PD000140

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 49  0  0  0  0            999 V2000
   10.3982    6.0136    0.0000 C   0  0
    9.0994    5.2632    0.0000 C   0  0
    7.8004    6.0132    0.0000 C   0  0
    9.0990    3.7624    0.0000 C   0  0
    9.9650    3.2624    0.0000 O   0  0
    7.7995    3.0115    0.0000 O   0  0
    7.7990    1.5107    0.0000 C   0  0
    6.4995    0.7599    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.9005   -0.7446    0.0000 C   0  0
    5.2015   -2.9940    0.0000 N   0  0
    3.9028   -3.7463    0.0000 C   0  0
    3.9040   -5.2471    0.0000 C   0  0
    5.2052   -5.9934    0.0000 C   0  0
    5.2095   -7.4934    0.0000 N   0  0
    3.9126   -8.2471    0.0000 C   0  0
    3.9168   -9.7471    0.0000 C   0  0
    2.6114   -7.5008    0.0000 N   0  0
    2.6071   -6.0008    0.0000 C   0  0
    1.3060   -5.2545    0.0000 N   0  0
    6.5006   -3.7457    0.0000 C   0  0
    6.5002   -4.7457    0.0000 O   0  0
    7.8003   -1.4887    0.0000 S   0  0
    9.0990   -0.7364    0.0000 S   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   12.9988   -1.4804    0.0000 C   0  0
   11.6978    0.7689    0.0000 N   0  0
   12.9964    1.5212    0.0000 C   0  0
   12.9953    3.0220    0.0000 C   0  0
   11.6941    3.7685    0.0000 C   0  0
   11.6898    5.2685    0.0000 N   0  0
   12.9868    6.0221    0.0000 C   0  0
   12.9825    7.5221    0.0000 C   0  0
   14.2879    5.2758    0.0000 N   0  0
   14.2921    3.7758    0.0000 C   0  0
   15.5933    3.0295    0.0000 N   0  0
   10.3987    1.5206    0.0000 C   0  0
   10.3990    2.5206    0.0000 O   0  0
   10.3998   -2.9850    0.0000 C   0  0
    9.1003   -3.7358    0.0000 C   0  0
    9.0998   -5.2366    0.0000 O   0  0
    7.8003   -5.9875    0.0000 C   0  0
    6.9343   -5.4875    0.0000 O   0  0
    7.7998   -7.4883    0.0000 C   0  0
    6.5010   -8.2387    0.0000 C   0  0
    9.0989   -8.2383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 31  1  0
 37 38  1  0
 29 39  1  0
 39 40  2  0
 26 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
M  END
> <name>
CCI_2022

> <id>
32360

> <plate>
HYCPK24635

> <well>
I19

> <supplier_cmpd_name>
Sulbutiamine

> <ctcr_id>
14360

> <supplier_cmpd_id>
HY-B2229

> <smiles>
CC(C)C(=O)OCC\C(=C(/C)\N(Cc1cnc(C)nc1N)C=O)\SS\C(=C(\C)/N(Cc2cnc(C)nc2N)C=O)\CCOC(=O)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bisibuthiamine,HY-B2229,Sulbutiamine,Sulbutiamine}

> <pdid>
PD014459

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 C   0  0
    3.1476   -0.7184    0.0000 O   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.3993   -2.9127    0.0000 C   0  0
   -0.5525   -4.1508    0.0000 C   0  0
   -2.8949   -3.0274    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
CCI_2022

> <id>
32361

> <plate>
HYCPK24643

> <well>
L18

> <supplier_cmpd_name>
Hinokitiol

> <ctcr_id>
12263

> <supplier_cmpd_id>
HY-B2230

> <smiles>
c1(=O)c(cccc(c1)C(C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ÂTHUJAPLICI,hinokitiol,beta-Thujaplicin,betaThujaplicin,499-44-5,499445,4-Isopropyltropolone,4Isopropyltropolone,Hinokitol,beta-Thujaplicine,betaThujaplicine,"THUJAPLICIN, BETA","Tropolone, 4-isoprop
yl-","Tropolone, 4isopropyl","2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one","2Hydroxy4isopropyl2,4,6cycloheptatrien1one",beta-Isopropyltropolon,betaIsopropyltropolon,Isopropyltropolone,2,4,6-Cycl
ohe,6Cyclohe,T3717,²-thujaplicin}

> <pdid>

> <targets>
{ER¦Á}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{3611}

$$$$
CCI_2022
  SciTegic11012413012D

 52 51  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0  2  0  0  0
   23.4029   -1.5008    0.0000 C   0  0
   24.7037   -2.2494    0.0000 O   0  0
   24.7068   -3.7502    0.0000 P   0  0
   23.4064   -3.0027    0.0000 O   0  0
   23.4091   -4.5025    0.0000 O   0  5
   26.0076   -4.4988    0.0000 O   0  0
   26.0107   -5.9996    0.0000 C   0  0
   27.3115   -6.7482    0.0000 C   0  0
   27.3146   -8.2490    0.0000 N   0  3
   28.6147   -8.9971    0.0000 C   0  0
   27.3170   -9.7490    0.0000 C   0  0
   26.0169   -9.0012    0.0000 C   0  0
   24.6998    0.7500    0.0000 O   0  0
   25.9998    0.0000    0.0000 C   0  0
   25.9998   -1.5000    0.0000 O   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   37.7011    2.2508    0.0000 C   0  0
   39.0011    3.0008    0.0000 C   0  0
   39.0026    4.5016    0.0000 C   0  0
   37.7040    5.2541    0.0000 C   0  0
   37.7054    6.7549    0.0000 C   0  0
   36.4069    7.5074    0.0000 C   0  0
   36.4083    9.0082    0.0000 C   0  0
   35.1104    9.7603    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  25  -1  29   1
M  END
> <name>
CCI_2022

> <id>
32362

> <plate>
HYCPK24633

> <well>
O8

> <supplier_cmpd_name>
Lecithin

> <ctcr_id>
15976

> <supplier_cmpd_id>
HY-B2235

> <smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2235,Lecithin,Lecithin}

> <pdid>
PD151200

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
   12.9943   -3.0290    0.0000 C   0  0
   11.6932   -3.7755    0.0000 C   0  0
   10.3950   -3.0224    0.0000 C   0  0
    9.0933   -3.7693    0.0000 C   0  0
    9.0897   -5.2693    0.0000 O   0  0
    7.7951   -3.0163    0.0000 O   0  0
    6.4933   -3.7632    0.0000 C   0  0
    5.1951   -3.0101    0.0000 C   0  0  1  0  0  0
    5.2017   -1.5093    0.0000 O   0  0
    6.5043   -0.7638    0.0000 C   0  0
    7.8003   -1.5191    0.0000 O   0  0
    6.5110    0.7370    0.0000 C   0  0
    7.8136    1.4825    0.0000 C   0  0
    7.8202    2.9825    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    3.8929   -5.2578    0.0000 O   0  0
    5.1919   -6.0095    0.0000 C   0  0
    6.4914   -5.2603    0.0000 O   0  0
    5.1914   -7.5103    0.0000 C   0  0
    6.4905   -8.2619    0.0000 C   0  0
    6.4900   -9.7619    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2956   -3.7547    0.0000 O   0  0
    1.2951   -5.2556    0.0000 C   0  0
    2.5942   -6.0056    0.0000 O   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -0.0049   -7.5072    0.0000 C   0  0
   -1.3037   -8.2576    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 25  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 24  1  0
 41 34  1  0
 22 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <name>
CCI_2022

> <id>
32363

> <plate>
HYCPK24643

> <well>
G11

> <supplier_cmpd_name>
Riboflavin Tetrabutyrate

> <ctcr_id>
15537

> <supplier_cmpd_id>
HY-B2239

> <smiles>
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](CN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13)OC(=O)CCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B2239,"Riboflavin Tetrabutyrate","Riboflavin Tetrabutyrate"}

> <pdid>
PD013826

> <targets>
{Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -0.0031    7.5008    0.0000 O   0  0
   -1.3040    8.2494    0.0000 C   0  0
   -2.6017    7.4971    0.0000 O   0  0
   -1.3070    9.7502    0.0000 C   0  0
   -2.6072   10.4984    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
   -0.7338   -4.0650    0.0000 O   0  0
   -2.1972   -3.7322    0.0000 C   0  0
   -2.6400   -2.2990    0.0000 O   0  0
   -3.2179   -4.8325    0.0000 C   0  0
   -4.6805   -4.4998    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  2  7  1  1
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  3 17  1  6
 17 18  1  0
 18 19  1  0
 19  1  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 22  1  6
 20 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19 28  1  6
M  END
> <name>
CCI_2022

> <id>
32364

> <plate>
HYCPK24635

> <well>
K5

> <supplier_cmpd_name>
Estradiol dipropionate

> <ctcr_id>
10988

> <supplier_cmpd_id>
HY-B2245

> <smiles>
[C@H]12[C@H]3[C@@H](c4c(CC3)cc(cc4)OC(=O)CC)CC[C@@]1([C@H](CC2)OC(=O)CC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"7 BETA ESTRADIOL",CHEBI:31560,"estradiol dipropionate",113-38-2,113382,"113 38 2",Diovocyclin,Diovocylin,Diprostron,Estroici,Estronex,Nacyclyl,"Follicyclin P",Ovocyclin-P,OvocyclinP,"Ovocyclin P",Pr
ogynon-DP,ProgynonDP,"Progynon DP","Dimenformon dipropionate","Ovocyclin dipropionate","Oestradiol dipropionate",Endofolli,T2231,"17-Beta-Estradiol-3,17-Dipropionate"}

> <pdid>
PD001131

> <targets>
{ER,Estrogen Receptor/ERR,Progesterone Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{8225}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.0973   -0.7520    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  3
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 N   0  0
   -7.7912   -3.0031    0.0000 C   0  0
   -9.0937   -0.7554    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
 17  4  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
M  CHG  2   1  -1  15   1
M  END
> <name>
CCI_2022

> <id>
32365

> <plate>
HYCPK24640

> <well>
M15

> <supplier_cmpd_name>
Azure B

> <ctcr_id>
15229

> <supplier_cmpd_id>
HY-D0004

> <smiles>
[Cl-].CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Azure B (chloride)",HY-D0004,"Azure B","Azure B"}

> <pdid>
PD127382

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
32366

> <plate>
HYCPK24635

> <well>
K7

> <supplier_cmpd_name>
2,2'-Bipyridine

> <ctcr_id>
14394

> <supplier_cmpd_id>
HY-D0020

> <smiles>
c1ccc(nc1)c2ccccn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-D0020,"2,2'-Bipyridine","2,2'-Bipyridine"}

> <pdid>
PD015205

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
32367

> <plate>
HYCPK24636

> <well>
D3

> <supplier_cmpd_name>
Sudan I

> <ctcr_id>
14496

> <supplier_cmpd_id>
HY-D0024

> <smiles>
Oc1ccc2ccccc2c1\N=N\c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Solvent Yellow 14",HY-D0024,"Sudan I","Sudan I"}

> <pdid>
PD063867

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 47  0  0  0  0            999 V2000
    3.0402    1.2513    0.0000 O   0  0
    3.9046    0.7483    0.0000 C   0  0
    5.2059    1.4944    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 N   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  3
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    2.5875   -5.9994    0.0000 O   0  0
    5.1854   -6.0076    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
 21 23  1  0
 23 11  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 10  1  0
 36 25  1  0
 34 37  2  0
 37 26  1  0
 37 30  1  0
  7 38  1  0
 38 39  2  0
 38 40  1  0
M  CHG  2  24   1  40  -1
M  END
> <name>
CCI_2022

> <id>
32368

> <plate>
HYCPK24635

> <well>
K11

> <supplier_cmpd_name>
6-ROX

> <ctcr_id>
14386

> <supplier_cmpd_id>
HY-D0053

> <smiles>
OC(=O)c1ccc(cc1c2c3cc4CCCN5CCCc(c45)c3[o+]c6c7CCCN8CCCc(cc26)c78)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Carboxy-X-rhodamine,HY-D0053,6-ROX,6-ROX}

> <pdid>
PD063596

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 Na  0  0
    2.5997   -3.0012    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9058   -5.2499    0.0000 S   0  0
   -3.9053   -3.7499    0.0000 O   0  0
   -5.2045   -4.4993    0.0000 O   0  0
   -5.2060   -5.9995    0.0000 O   0  0
   -6.5050   -5.2495    0.0000 Na  0  0
   -1.3102   -9.7511    0.0000 N   0  0
   -2.6110  -10.4997    0.0000 C   0  0
   -3.9111  -11.2478    0.0000 S   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6040    4.4975    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 17 25  1  0
 25 26  2  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 29 30  2  0
M  END
> <name>
CCI_2022

> <id>
32369

> <plate>
HYCPK24644

> <well>
M16

> <supplier_cmpd_name>
DIDS (sodium salt)

> <ctcr_id>
15718

> <supplier_cmpd_id>
HY-D0086

> <smiles>
[Na]OS(=O)(=O)c1cc(ccc1\C=C\c2ccc(cc2S(=O)(=O)O[Na])N=C=S)N=C=S

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MDL101114ZA,HY-D0086,"DIDS (sodium salt)","DIDS (sodium salt)"}

> <pdid>

> <targets>
{VDAC}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 37  0  0  0  0            999 V2000
   19.1982    1.4883    0.0000 1/2 0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  3
   -7.7802   -3.0212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
    7.6982    3.3633    0.0000 O   0  0
    7.6982    1.8633    0.0000 C   0  0
    6.3990    1.1137    0.0000 O   0  0
    8.9982    1.1133    0.0000 C   0  0
   10.2975    1.8629    0.0000 O   0  0
    8.9982   -0.3867    0.0000 O   0  0
   14.0982    3.3633    0.0000 O   0  0
   14.0982    1.8633    0.0000 C   0  0
   12.7989    1.1137    0.0000 O   0  0
   15.3982    1.1133    0.0000 C   0  0
   16.6975    1.8629    0.0000 O   0  0
   15.3982   -0.3867    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  3
 20 12  1  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
M  CHG  2  16   1  38  -1
A    1
1/2
M  END
> <name>
CCI_2022

> <id>
32370

> <plate>
HYCPK24643

> <well>
G13

> <supplier_cmpd_name>
Malachite green (oxalate)

> <ctcr_id>
15538

> <supplier_cmpd_id>
HY-D0162

> <smiles>
['1/2'].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3.OC(=O)C(=O)O.OC(=O)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-D0162,"Malachite green (oxalate)","Malachite green (oxalate)"}

> <pdid>

> <targets>
{Apoptosis,IKK,NF-ºB}

> <classes>
{Apoptosis,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
   -5.5256   -1.6335    0.0000 O   0  0
   -4.0633   -1.9675    0.0000 C   0  0
   -3.6213   -3.4009    0.0000 C   0  0
   -2.1589   -3.7348    0.0000 C   0  0
   -1.1386   -2.6354    0.0000 C   0  0
   -1.5805   -1.2020    0.0000 C   0  0
   -3.0429   -0.8680    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 S   0  0
    2.8553   -0.3195    0.0000 O   0  0
    3.4005   -2.8824    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.7920   -4.3744    0.0000 C   0  0
   -0.1952   -5.5038    0.0000 C   0  0
    0.2894   -6.9234    0.0000 C   0  0
    1.7610   -7.2136    0.0000 C   0  0
    2.2487   -8.6330    0.0000 O   0  0
    3.7208   -8.9211    0.0000 Na  0  0
    2.7482   -6.0842    0.0000 C   0  0
    2.2637   -4.6646    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 18 13  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 19  1  0
M  END
> <name>
CCI_2022

> <id>
32371

> <plate>
HYCPK24635

> <well>
K17

> <supplier_cmpd_name>
Phenol Red (sodium salt)

> <ctcr_id>
14391

> <supplier_cmpd_id>
HY-D0169A

> <smiles>
Oc1ccc(cc1)C2(OS(=O)(=O)c3ccccc23)c4ccc(O[Na])cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phenolsulfonephthalein sodium salt",HY-D0169A,"Phenol Red (sodium salt)","Phenol Red (sodium salt)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  9  1  0
M  END
> <name>
CCI_2022

> <id>
32372

> <plate>
HYCPK24633

> <well>
J5

> <supplier_cmpd_name>
2'-Deoxycytidine

> <ctcr_id>
13848

> <supplier_cmpd_id>
HY-D0184

> <smiles>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1

> <pd_targets>
{ALD,"REVERSE TRANSCRIPTASE",KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{DCK,TK2}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{"'DEOXYCYTIDINE MONOHYDRAT",2'-deoxycytidine,2'deoxycytidine,deoxycytidine,951-77-9,951779,"CYTIDINE, 2'-DEOXY-","CYTIDINE, 2'DEOXY",dCYD,"Deoxyribose cytidine","Cytosine deoxyriboside","Desoxycytidi
n (German)","Cytosine, deoxyribonucleoside",d-cytidine,dcytidine,207121-53-7,207121537,1beta-2'-Deoxyribofuranosylc,1beta2'Deoxyribofuranosylc,T4758,"2'-Deoxycytidine monohydrate"}

> <pdid>
PD014096

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{13711}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987    0.3853    0.0000 K   0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  5
   -1.2990   -0.7500    0.0000 S   0  0
   -2.5800    0.0304    0.0000 O   0  0
   -1.2638   -2.2496    0.0000 O   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11  3  1  0
M  CHG  2   1   1   7  -1
M  END
> <name>
CCI_2022

> <id>
32373

> <plate>
HYCPK24635

> <well>
K19

> <supplier_cmpd_name>
Acesulfame (potassium)

> <ctcr_id>
14392

> <supplier_cmpd_id>
HY-D0195

> <smiles>
[K+].CC1=CC(=O)[N-]S(=O)(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-D0195,"Acesulfame (potassium)","Acesulfame (potassium)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -5.5256   -1.6335    0.0000 O   0  0
   -4.0633   -1.9675    0.0000 C   0  0
   -3.6213   -3.4009    0.0000 C   0  0
   -2.1589   -3.7348    0.0000 C   0  0
   -1.1386   -2.6354    0.0000 C   0  0
   -1.5805   -1.2020    0.0000 C   0  0
   -3.0429   -0.8680    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.7920   -4.3744    0.0000 C   0  0
   -0.1952   -5.5038    0.0000 C   0  0
    0.2894   -6.9234    0.0000 C   0  0
    1.7610   -7.2136    0.0000 C   0  0
    2.2455   -8.6332    0.0000 O   0  0
    2.7482   -6.0842    0.0000 C   0  0
    2.2637   -4.6646    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
CCI_2022

> <id>
32374

> <plate>
HYCPK24635

> <well>
K21

> <supplier_cmpd_name>
Phenolphthalein

> <ctcr_id>
4585

> <supplier_cmpd_id>
HY-D0211

> <smiles>
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4

> <pd_targets>
{KMT2A,MEN1,GPR55,THYA,SLC12A5,TYMS,ALDH1A1,MAPT,LEF,ESR2,TSHR,HSD17B10,CYP3A4,ESR1,LMNA,ALOX15,GAA,TGR}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Other cytosolic protein","Transcription factor","Other nuclear protein",Reader,"Family A G protein-coupled receptor",Transferase,"Electr
ochemical transporter",Oxidoreductase,Protease,"Nuclear receptor","Cytochrome P450",Hydrolase,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Metallo protea
se","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Lipid-like ligand receptor (family A GPCR)","SLC12 family of cation-coupled chloride transport
ers","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group A","Glycohormone receptor","Cytochrome P450 family 3A","Lysophosphatidylinositol receptor","Metallo protease M34 family","N
uclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","2.1.1.- Methyltransferases","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","3.2
.1.- Glycosidases","Chromatin modifying enzymes","Orphan and other 7TM receptors","SLC12 family of cation-coupled chloride transporters","Steroid hormone receptors","Glycoprotein hormone receptors","C
YP3 family",Lipoxygenases,"2.1.1.43 Histone methyltransferases (HMTs)","Class A Orphans","3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Cell Cycle",Metabolism,"Neuronal System",Disease,"Gene expression (Transcription)","Signaling by GPCR","SLC-mediated transmembrane transport",Mit
otic,"Biological oxidations","Transmission across Chemical Synapses","Infectious disease","Intracellular signaling by second messengers","Metabolism of amino acids and derivatives","Metabolism of lipi
ds","RNA Polymerase II Transcription","Diseases of metabolism","GPCR downstream signalling","Transport of inorganic cations/anions and amino acids/oligopeptides","Mitotic G1 phase and G1/S transition"
,"Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","PIP3 activates AKT signaling","Leishmania infect
ion","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","M Phase","Diseases of carbohydrate metabolism","G alpha (i) sig
nalling events","Cation-coupled Chloride cotransporters","G1/S Transition","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Negative 
regulation of the PI3K/AKT network","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX1","Mitotic Metaphase and Anaphase","Biosynthesis of
 DPA-derived SPMs","Glycogen storage diseases","G1/S-Specific Transcription","Post NMDA receptor activation events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favouri
ng Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates estrogen receptor mediated transcription","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Glycogen storage disease type 
II (GAA)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","B
iosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{UGT1A9}

> <broad_moa>
{"indicator dye"}

> <synonyms>
{phenolphthalein,77-09-8,77098,Phthalimetten,Euchessina,Phthalin,Espotabs,Phenolax,Koprol,Laxogen,Trilax,Purga,Spulmako-lax,Spulmakolax,"Feen-A-Mint Gum","FeenAMint Gum",Purgen,"3,3-Bis(4-hydroxypheny
l)phthalide","3,3Bis(4hydroxyphenyl)phthalide","3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone","3,3Bis(4hydroxyphenyl)1(3H)isobenzofuranone",Alophen,Dox,T0017,1500480,Phenolphthalein,PHENOLPHTHALEIN
}

> <pdid>
PD001805

> <targets>
{Others}

> <classes>
{cathartic,Others}

> <pubchem_cids>
{4764}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    8.4930   -3.3584    0.0000 Cl  0  5
    3.6493   -9.7169    0.0000 C   0  0
    4.4967   -8.4792    0.0000 N   0  0
    5.9922   -8.5946    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  3
   -0.6923   -4.0811    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 11  2  0
 20 21  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
CCI_2022

> <id>
32375

> <plate>
HYCPK24635

> <well>
M3

> <supplier_cmpd_name>
Thioflavin T

> <ctcr_id>
14417

> <supplier_cmpd_id>
HY-D0218

> <smiles>
[Cl-].CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Basic Yellow 1",HY-D0218,"Thioflavin T","Thioflavin T"}

> <pdid>
PD063810

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    7.2761    0.2729    0.0000 Na  0  0
    6.9725   -1.1961    0.0000 O   0  0
    5.5480   -1.6688    0.0000 C   0  0
    4.4274   -0.6717    0.0000 O   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    2.9105   -6.2349    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 O   0  0
   -3.8988    3.7512    0.0000 Na  0  0
    6.1088   -6.9207    0.0000 C   0  0
    7.5798   -7.1876    0.0000 C   0  0
    8.0851   -8.5999    0.0000 C   0  0
    7.1146   -9.7436    0.0000 C   0  0
    5.6388   -9.4750    0.0000 C   0  0
    5.1336   -8.0627    0.0000 C   0  0
    7.6201  -11.1568    0.0000 S   0  0
    6.6493  -12.3002    0.0000 O   0  0
    8.1247  -12.5693    0.0000 O   0  0
    9.0965  -11.4265    0.0000 O   0  0
    9.6018  -12.8388    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
M  END
> <name>
CCI_2022

> <id>
32376

> <plate>
HYCPK24635

> <well>
M5

> <supplier_cmpd_name>
Tartrazine

> <ctcr_id>
14419

> <supplier_cmpd_id>
HY-D0257

> <smiles>
[Na]OC(=O)C1=NN(C(=O)C1\N=N\c2ccc(cc2)S(=O)(=O)O[Na])c3ccc(cc3)S(=O)(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acid Yellow 23","FD&C Yellow No. 5",HY-D0257,Tartrazine,Tartrazine}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -2.6047    7.4986    0.0000 N   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
M  END
> <name>
CCI_2022

> <id>
32377

> <plate>
HYCPK24636

> <well>
B15

> <supplier_cmpd_name>
Tris(4-aminophenyl)methane

> <ctcr_id>
14469

> <supplier_cmpd_id>
HY-D0306

> <smiles>
Nc1ccc(cc1)C(c2ccc(N)cc2)c3ccc(N)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Leucopararosaniline,HY-D0306,Tris(4-aminophenyl)methane,Tris(4-aminophenyl)methane}

> <pdid>
PD100586

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    7.7003    3.3747    0.0000 Cl  0  5
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  3
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -2.5951    7.5008    0.0000 N   0  0
   -1.2942    8.2494    0.0000 C   0  0
   -1.2912    9.7494    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -3.8955   -0.7505    0.0000 C   0  0
   -5.1933   -1.5025    0.0000 C   0  0
   -6.4936   -0.7546    0.0000 C   0  0
   -6.4959    0.7454    0.0000 C   0  0
   -5.1981    1.4975    0.0000 C   0  0
   -5.2036    2.9983    0.0000 C   0  0
   -4.3393    3.5012    0.0000 O   0  0
   -6.5057    3.7447    0.0000 O   0  0
   -6.5112    5.2456    0.0000 C   0  0
   -7.8125    5.9916    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 19 31  2  0
 31  7  1  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
 33 34  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
CCI_2022

> <id>
32378

> <plate>
HYCPK24635

> <well>
G7

> <supplier_cmpd_name>
Rhodamine 6G

> <ctcr_id>
14337

> <supplier_cmpd_id>
HY-D0309

> <smiles>
[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(c4ccccc4C(=O)OCC)c2cc1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Basic Red 1",HY-D0309,"Rhodamine 6G","Rhodamine 6G"}

> <pdid>
PD007728

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1974    2.9959    0.0000 O   0  0
   -3.9020    5.2477    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 12  1  0
M  END
> <name>
CCI_2022

> <id>
32379

> <plate>
HYCPK24644

> <well>
C16

> <supplier_cmpd_name>
7ACC2

> <ctcr_id>
13439

> <supplier_cmpd_id>
HY-D0713

> <smiles>
CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2

> <pd_targets>
{SLC16A7,SLC16A3}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC16 family of monocarboxylate transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC16 family of monocarboxylate transporters"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"SLC-mediated transmembrane transport","The citric acid (TCA) cycle and respiratory electron transport","Transport of bile salts and organic acids","metal io
ns and amine compounds","Pyruvate metabolism and Citric Acid (TCA) cycle","Proton-coupled monocarboxylate transport","Pyruvate metabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7ACC2,1472624-85-3,1472624853,"7-(Benzyl(methyl)amino)-2-oxo-2H-chromene-3-carboxylic acid","7(Benzyl(methyl)amino)2oxo2Hchromene3carboxylic acid",7-ACC2,"compound 19 (PMID: 24095010)","7-(benzyl(met
hyl)amino)-2-oxochromene-3-carboxylic acid","7(benzyl(methyl)amino)2oxochromene3carboxylic acid",CHEMBL2442509,7-(methyl-(phenylmethyl)amino)-2-oxidanylidene-chromene-3,7(methyl(phenylmethyl)amino)2ox
idanylidenechromene3,T1768}

> <pdid>
PD047188

> <targets>
{lactate transport,Mitochondrial Metabolism,Monocarboxylate Transporter}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72696735}

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.7119   -0.9254    0.0000 O   0  0
    4.9020   -1.8384    0.0000 C   0  0
    4.4014   -3.2524    0.0000 C   0  0
    2.9019   -3.2133    0.0000 C   0  0
    2.0097   -4.4191    0.0000 O   0  0
    5.2515   -4.4892    0.0000 C   0  0
    6.7465   -4.4834    0.0000 C   0  0
    7.5008   -5.7799    0.0000 C   0  0
    6.7551   -7.0814    0.0000 C   0  0
    5.2551   -7.0864    0.0000 C   0  0
    4.5008   -5.7898    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32380

> <plate>
HYCPK24635

> <well>
G11

> <supplier_cmpd_name>
Fluorescamine

> <ctcr_id>
14329

> <supplier_cmpd_id>
HY-D0715

> <smiles>
O=C1OC2(OC=C(C2=O)c3ccccc3)c4ccccc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ro 20-7234",HY-D0715,Fluorescamine,Fluorescamine}

> <pdid>
PD100584

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  1  0
 10 11  2  0
  8 12  1  0
M  END
> <name>
CCI_2022

> <id>
32381

> <plate>
HYCPK24635

> <well>
G13

> <supplier_cmpd_name>
Thymoquinone

> <ctcr_id>
6450

> <supplier_cmpd_id>
HY-D0803

> <smiles>
CC(C)C1=CC(=O)C(=CC1=O)C

> <pd_targets>
{PLK1,PLK2,CASP1,BOTA}

> <pathway_gtopdb>
{Enzyme,Kinase,Protease,"Protein Kinase","Cysteine protease","Metallo protease","Other protein kinase group","Cysteine protease CD clan","Metallo protease MAE clan","Other protein kinase PLK family","
Cysteine protease C14 family","Metallo protease M27 family","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","Receptor kinases","CD: Cysteine (C) Peptidases","Other protein kinases","C14: Caspase","Polo-like kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Mitotic,"Infectious disease","RNA Polymerase II Transcription","Mitotic G2-G2/M phases","Leishmania infection","Generic Transcription Pathway","
Uptake and actions of bacterial toxins","G2/M Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Neurotoxicity of clostridium toxins","Centrosome maturation","
Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Toxicity of botulinum toxin type A (botA)","Loss of proteins required for interp
hase microtubule organization from the centrosome","CD163 mediating an anti-inflammatory response","TP53 Regulates Transcription of Caspase Activators and Caspases","Loss of Nlp from mitotic centrosom
es"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{490-91-5,490915,Thymoquinon,"p-Cymene-2,5-dione","pCymene2,5dione","2-Isopropyl-5-methyl-1,4-benzoquinone","2Isopropyl5methyl1,4benzoquinone","2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)
-","2,5CYCLOHEXADIENE1,4DIONE, 2METHYL5(1METHYLETHYL)",2-Isopropyl-5-methyl-p-benzoquinone,2Isopropyl5methylpbenzoquinone,2-Isopropyl-5-methylbenzoquinone,2Isopropyl5methylbenzoquinone,Polythymoquinon
e,T4088,310299,THYMOQUINONE}

> <pdid>
PD001949

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10281}

$$$$
CCI_2022
  SciTegic11012413012D

 46 49  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  3
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7928   -8.3210    0.0000 C   0  0
    2.4147   -9.6720    0.0000 N   0  0
    3.8832   -9.9686    0.0000 C   0  0
    4.8768   -8.8437    0.0000 C   0  0
    6.3479   -9.1408    0.0000 C   0  0
    7.3414   -8.0159    0.0000 C   0  0
    8.8126   -8.3129    0.0000 C   0  0
    9.8061   -7.1880    0.0000 C   0  0
    9.3285   -5.7661    0.0000 O   0  0
   11.2772   -7.4850    0.0000 N   0  0
   12.2708   -6.3602    0.0000 C   0  0
   13.7419   -6.6572    0.0000 C   0  0
   15.2122   -6.9541    0.0000 C   0  0
    1.3010  -10.6757    0.0000 C   0  0
    1.3019  -12.1757    0.0000 C   0  0
    0.0034  -12.9265    0.0000 C   0  0
   -1.2961  -12.1773    0.0000 C   0  0
   -1.2970  -10.6773    0.0000 C   0  0
    0.0015   -9.9265    0.0000 C   0  0
    0.3121   -8.4598    0.0000 C   0  0
   -1.1522   -8.7853    0.0000 C   0  0
    0.8035   -7.0426    0.0000 C   0  0
   -2.5954  -12.9285    0.0000 S   0  0
   -2.5955  -14.4285    0.0000 O   0  0
   -3.8947  -12.1788    0.0000 O   0  0
   -3.8944  -13.6786    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    2.8553   -0.3195    0.0000 C   0  0
    3.4005   -2.8824    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  8  1  0
 27 28  1  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 42 37  1  0
 39 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
M  CHG  1   3   1
M  END
> <name>
CCI_2022

> <id>
32382

> <plate>
HYCPK24635

> <well>
G15

> <supplier_cmpd_name>
CY3-YNE

> <ctcr_id>
14331

> <supplier_cmpd_id>
HY-D0818

> <smiles>
CC[N+]1=C(\C=C\C=C/2\N(CCCCCC(=O)NCC#C)c3ccc(cc3C2(C)C)S(=O)(=O)O)C(C)(C)c4cc(ccc14)S(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sulfo-Cyanine3-alkyne,HY-D0818,CY3-YNE,CY3-YNE}

> <pdid>
PD100578

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  3
    1.2149   -3.8587    0.0000 N   0  0
    0.7536   -5.2860    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 N   0  0
   -2.6374   -3.3926    0.0000 C   0  0
   -3.0562   -1.9577    0.0000 C   0  0
   -4.5135   -1.6025    0.0000 C   0  0
   -5.5498   -2.6871    0.0000 C   0  0
   -5.1286   -4.1267    0.0000 C   0  0
   -3.6713   -4.4819    0.0000 C   0  0
   -7.0087   -2.3347    0.0000 N   0  3
   -8.0433   -3.4208    0.0000 O   0  0
   -7.4323   -0.8958    0.0000 O   0  5
    1.6377   -6.4987    0.0000 C   0  0
    0.9233   -7.8196    0.0000 C   0  0
    1.7132   -9.0948    0.0000 C   0  0
    3.2125   -9.0483    0.0000 C   0  0
    3.9219   -7.7267    0.0000 C   0  0
    3.1320   -6.4515    0.0000 C   0  0
    3.8402   -5.1283    0.0000 S   0  0
    5.3394   -5.0790    0.0000 O   0  0
    3.0483   -3.8543    0.0000 O   0  0
    4.5473   -3.8054    0.0000 O   0  5
    4.0028  -10.3242    0.0000 S   0  0
    5.5021  -10.2773    0.0000 O   0  0
    4.7933  -11.5990    0.0000 O   0  0
    3.2939  -11.6470    0.0000 O   0  0
    4.0838  -12.9222    0.0000 Na  0  0
   -0.0031    3.0008    0.0000 N   0  3
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 26 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
M  CHG  6   9   1  20   1  22  -1  32  -1  38   1  40  -1
M  END
> <name>
CCI_2022

> <id>
32383

> <plate>
HYCPK24635

> <well>
N20

> <supplier_cmpd_name>
WST-8

> <ctcr_id>
14424

> <supplier_cmpd_id>
HY-D0831

> <smiles>
COc1cc(ccc1[n+]2nc(nn2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4S(=O)(=O)[O-])S(=O)(=O)O[Na])[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-D0831,WST-8,WST-8}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  1  0
  8  9  2  0
M  END
> <name>
CCI_2022

> <id>
32384

> <plate>
HYCPK24638

> <well>
J19

> <supplier_cmpd_name>
N-Ethylmaleimide

> <ctcr_id>
13577

> <supplier_cmpd_id>
HY-D0843

> <smiles>
CCN1C(=O)C=CC1=O

> <pd_targets>
{PMP22,SLC6A3,LMNA,THPO,MGLL,GMNN,MAPT,NPSR1,ALDH1A1,FAAH}

> <pathway_gtopdb>
{"Unclassified protein",Transporter,"Other nuclear protein",Enzyme,"Other cytosolic protein","Membrane receptor","Electrochemical transporter",Hydrolase,"Family A G protein-coupled receptor",Oxidoredu
ctase,"SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Short peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"SLC superfamily of solute carriers","Peptidases and proteinases","G protein-coupled receptors","Endocannabinoid turnover","SLC6 neurotransmitter transporter family","S
C: Serine (S) Peptidases","Neuropeptide S receptor","<i>N</i>-Acylethanolamine turnover","Monoamine transporter subfamily","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Cell Cycle",Hemostasis,Metabolism,"Neuronal System","Nervous system development","Disorders of transmembrane transporters",Mitotic,"Platelet activation","signaling an
d aggregation","Metabolism of lipids","Transmission across Chemical Synapses","Infectious disease","Biological oxidations","EGR2 and SOX10-mediated initiation of Schwann cell myelination","SLC transpo
rter disorders","M Phase","Platelet Aggregation (Plug Formation)","Phospholipid metabolism","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Le
ishmania infection","Phase I - Functionalization of compounds","Fatty acid metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Mitotic Metaphase and Anaphase","Glycerophosph
olipid biosynthesis","G1/S Transition","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Ethanol oxidation","Arachidonic acid metabolism","Mitotic Anaph
ase","Acyl chain remodeling of DAG and TAG","Activation of the pre-replicative complex","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Nuc
lear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETHYLMALEIMID,N-ethylmaleimide,Nethylmaleimide,128-53-0,128530,"1-Ethyl-1H-pyrrole-2,5-dione","1Ethyl1Hpyrrole2,5dione",ethylmaleimide,"1H-pyrrole-2,5-dione, 1-ethyl-","1Hpyrrole2,5dione, 1ethyl","ma
leimide, N-ethyl-","maleimide, Nethyl","1-ethylpyrrole-2,5-dione","1ethylpyrrole2,5dione","maleic acid N-ethylimide","maleic acid Nethylimide",NEM,"USAF B-121","USAF B121",UNII-O3C74ACM9V,UNIIO3C74ACM
9V,MFCD00005509,CHEMBL8211,T3088,N-Ethylmaleimide}

> <pdid>
PD002733

> <targets>
{Cysteine protease,Cathepsin,Deubiquitinase}

> <classes>
{Proteases/Proteasome,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4362}

$$$$
CCI_2022
  SciTegic11012413012D

  8  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  5
    1.3000    0.7500    0.0000 V   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    1.3000   -0.7500    0.0000 O   0  5
   10.1000    0.7500    0.0000 Na  0  3
    7.6000    0.7500    0.0000 Na  0  3
    5.1000    0.7500    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  CHG  6   1  -1   4  -1   5  -1   6   1   7   1   8   1
M  END
> <name>
CCI_2022

> <id>
32385

> <plate>
HYCPK24633

> <well>
L16

> <supplier_cmpd_name>
Sodium orthovanadate

> <ctcr_id>
11699

> <supplier_cmpd_id>
HY-D0852

> <smiles>
[O-][V](=O)([O-])[O-].[Na+].[Na+].[Na+]

> <pd_targets>
{CASR,PDCD6,CHP1,CALM1,CADPS,CALM2,CALM3,CADPS2,NRXN1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Family C G protein-coupled receptor","Ion receptor (family C GPCR)","Calcium sensing receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Calcium-sensing receptor"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Neuronal System","Signaling by GPCR","Metabolism of carbohydrates","Transmission across Chemical Synapses","Protein-protein interactions at synapses","GPCR downstrea
m signalling","Glycosaminoglycan metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Neurexins and neuroligins","G alpha (i) signalling events","Hyaluronan metabolism","Acti
vation of NMDA receptors and postsynaptic events","Hyaluronan uptake and degradation","Post NMDA receptor activation events","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS sig
naling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium orthovanadate",13721-39-6,13721396,"Trisodium vanadate","Sodium pervanadate","Sodium o-vanadate","Sodium ovanadate","Sodium vanadate (ortho)","Trisodium tetraoxovanadate","Sodium vanadium oxi
de (Na3VO4)","Sodium tetraoxovanadate(3-)","Sodium tetraoxovanadate(3)","Vanadic acid",tri,T2189}

> <pdid>
PD040245

> <targets>
{(Na,K)-ATPase,Phosphatase}

> <classes>
{Membrane transporter/Ion channel,Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{61671}

$$$$
CCI_2022
  SciTegic11012413012D

 64 65  0  0  0  0            999 V2000
   33.3918   -3.3765    0.0000 Na  0  3
   30.8918   -3.3765    0.0000 Na  0  3
   28.3918   -3.3765    0.0000 Na  0  3
   25.8918   -3.3765    0.0000 Na  0  3
    7.8026    1.5057    0.0000 C   0  0
    6.5025    0.7576    0.0000 O   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1969   -1.5004    0.0000 S   0  0
   -6.4964   -0.7513    0.0000 O   0  0
   -5.1964   -3.0004    0.0000 O   0  0
   -6.4955   -2.2511    0.0000 O   0  5
   -2.5981    3.0008    0.0000 S   0  0
   -1.2995    3.7516    0.0000 O   0  0
   -3.8974    3.7504    0.0000 O   0  0
   -2.5988    4.5008    0.0000 O   0  5
    9.0982   -3.7436    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
   11.6964   -3.7477    0.0000 C   0  0
   11.6940   -5.2477    0.0000 C   0  0
   12.9942   -5.9974    0.0000 N   0  0
   14.2940   -5.2472    0.0000 N   0  0
   15.5942   -5.9970    0.0000 C   0  0
   15.5919   -7.4970    0.0000 C   0  0
   16.8898   -8.2490    0.0000 C   0  0
   18.1900   -7.5010    0.0000 C   0  0
   19.4879   -8.2530    0.0000 C   0  0
   20.7881   -7.5050    0.0000 C   0  0
   20.7904   -6.0050    0.0000 C   0  0
   19.4925   -5.2530    0.0000 C   0  0
   19.4948   -3.7530    0.0000 N   0  0
   18.1923   -6.0010    0.0000 C   0  0
   16.8944   -5.2490    0.0000 C   0  0
   16.8968   -3.7490    0.0000 O   0  0
   22.0913   -5.2566    0.0000 S   0  0
   23.3896   -6.0078    0.0000 O   0  0
   22.0931   -3.7566    0.0000 O   0  0
   23.3911   -4.5080    0.0000 O   0  5
   19.4856   -9.7539    0.0000 S   0  0
   18.1859  -10.5027    0.0000 O   0  0
   20.7837  -10.5054    0.0000 O   0  0
   19.4840  -11.2539    0.0000 O   0  5
   10.3938   -5.9956    0.0000 C   0  0
   10.3884   -7.4965    0.0000 O   0  0
    9.0871   -8.2426    0.0000 C   0  0
    9.0960   -5.2436    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 24 25  2  0
 25 15  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 19 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
  9 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 44  1  0
 50 51  2  0
 51 41  1  0
 51 52  1  0
 47 53  1  0
 53 54  2  0
 53 55  2  0
 53 56  1  0
 45 57  1  0
 57 58  2  0
 57 59  2  0
 57 60  1  0
 38 61  1  0
 61 62  1  0
 62 63  1  0
 61 64  2  0
 64 35  1  0
M  CHG  8   1   1   2   1   3   1   4   1  30  -1  34  -1  56  -1  60  -1
M  END
> <name>
CCI_2022

> <id>
32386

> <plate>
HYCPK24635

> <well>
G17

> <supplier_cmpd_name>
Direct Blue 1

> <ctcr_id>
6020

> <supplier_cmpd_id>
HY-D0939

> <smiles>
[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1\N=N\c2ccc3c(cc(c(N)c3c2O)S(=O)(=O)[O-])S(=O)(=O)[O-])c4ccc(\N=N\c5ccc6c(cc(c(N)c6c5O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(OC)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chicago Sky Blue 6B","Direct Blue 1","Chicago Sky Blue","Pontamine sky blue",2610-05-1,2610051,"Chicago Blue 6B","C.I. Direct Blue 1","Pontamine Sky Blue 6BX","Niagara Sky Blue 6B","Pure Blue","Dire
ct Blue FF","Azocard Blue 6B","Direct Blue",T2194,Prestw-425,"Chicago sky blue 6B"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{17460}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2462    0.0000 O   0  0
  -10.3971    2.9985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
32387

> <plate>
HYCPK24635

> <well>
G19

> <supplier_cmpd_name>
Dabcyl acid

> <ctcr_id>
14333

> <supplier_cmpd_id>
HY-D1045

> <smiles>
CN(C)c1ccc(cc1)\N=N\c2ccc(cc2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DABCYL,"Para-methyl red",HY-D1045,"Dabcyl acid","Dabcyl acid"}

> <pdid>
PD158031

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
   10.4029   -2.9841    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6982   -0.7323    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
M  CHG  4  16   1  18  -1  19   1  21  -1
M  END
> <name>
CCI_2022

> <id>
32388

> <plate>
HYCPK24635

> <well>
G21

> <supplier_cmpd_name>
DNP-X acid

> <ctcr_id>
14334

> <supplier_cmpd_id>
HY-D1049

> <smiles>
OC(=O)CCCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"6-((2,4-Dinitrophenyl)amino)hexanoic acid",HY-D1049,"DNP-X acid","DNP-X acid"}

> <pdid>
PD158035

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 F   0  5
    1.2990   -0.7500    0.0000 B   0  1
    1.2638   -2.2496    0.0000 F   0  5
    1.2990    0.7500    0.0000 N   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2256   -6.6258    0.0000 C   0  0
    2.6933   -6.3162    0.0000 O   0  0
    0.7601   -8.0526    0.0000 O   0  0
    1.7622   -9.1698    0.0000 N   0  0
    1.4360  -10.6208    0.0000 C   0  0
    0.0622  -11.2230    0.0000 O   0  0
    2.7352  -11.3706    0.0000 C   0  0
    3.8497  -10.3667    0.0000 C   0  0
    3.2394   -8.9965    0.0000 C   0  0
    3.9814   -7.6929    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  5
    3.8813    1.4408    0.0000 C   0  0
    4.5721    0.1292    0.0000 C   0  0
    6.0471    0.4022    0.0000 C   0  0
    6.2433    1.8893    0.0000 C   0  0
    4.8895    2.5354    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 13 26  1  0
 26  2  1  0
 26 10  1  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
M  CHG  4   1  -1   2   3   3  -1  26  -1
M  END
> <name>
CCI_2022

> <id>
32389

> <plate>
HYCPK24635

> <well>
I3

> <supplier_cmpd_name>
Py-BODIPY-NHS ester

> <ctcr_id>
14362

> <supplier_cmpd_id>
HY-D1106

> <smiles>
[F-][B+3]1([F-])[N]2=C(C=CC2=CC3=CC=C(CCC(=O)ON4C(=O)CCC4=O)[N-]13)c5ccc[nH]5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-D1106,"Py-BODIPY-NHS ester","Py-BODIPY-NHS ester"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 Cr  0  0
    2.5993    0.0004    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    5.1007    0.3758    0.0000 O   0  0
    6.4000    1.1254    0.0000 C   0  0
    7.6992    1.8750    0.0000 O   0  0
   10.2007    0.3758    0.0000 O   0  0
   11.5000    1.1254    0.0000 C   0  0
   12.7992    1.8750    0.0000 O   0  0
   15.3007    0.3758    0.0000 O   0  0
   16.5999    1.1254    0.0000 C   0  0
   17.8992    1.8750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  6  7  2  0
  8  9  2  0
  9 10  2  0
 11 12  2  0
 12 13  2  0
M  END
> <name>
CCI_2022

> <id>
32390

> <plate>
HYCPK24635

> <well>
I5

> <supplier_cmpd_name>
Chromium(III) acetate

> <ctcr_id>
14364

> <supplier_cmpd_id>
HY-D1163

> <smiles>
C[Cr](C)C.O=C=O.O=C=O.O=C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chromium acetate","Chromic acetate","Chromium triacetate",HY-D1163,"Chromium(III) acetate","Chromium(III) acetate"}

> <pdid>
PD158037

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -2.5497    4.4223    0.0000 S   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -4.0452    7.0225    0.0000 N   0  0
   -4.7951    8.3215    0.0000 C   0  0
   -4.0451    9.6205    0.0000 C   0  0
   -4.7950   10.9196    0.0000 C   0  0
   -2.5451    9.6205    0.0000 C   0  0
   -1.7919   10.9187    0.0000 O   0  0
   -0.2919   10.9165    0.0000 C   0  0
   -1.7951    8.3214    0.0000 C   0  0
   -0.2951    8.3214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 14  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
32391

> <plate>
HYCPK24633

> <well>
D13

> <supplier_cmpd_name>
Omeprazole metabolite Omeprazole sulfide

> <ctcr_id>
11107

> <supplier_cmpd_id>
HY-G0006

> <smiles>
COc1cc2c(cc1)nc([nH]2)SCc1ncc(C)c(OC)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{UFIPRAZOLE,73590-85-9,73590859,"Omeprazole sulfide","Omeprazole metabolite Omeprazole sulfide","omeprazole sulphide",UNII-6FFV1V867C,UNII6FFV1V867C,"Omeprazole Impurity C","5-methoxy-2-(((4-methoxy-3
,5-dimethyl-2-pyridyl)methyl)thio)benzimidazole","5methoxy2(((4methoxy3,5dimethyl2pyridyl)methyl)thio)benzimidazole",CHEMBL892,T2687}

> <pdid>

> <targets>
{Proton pump,Drug Metabolite}

> <classes>
{Membrane transporter/Ion channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{155794}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    3.3303   -4.5744    0.0000 Cl  0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
   -3.1484   -0.7186    0.0000 N   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 N   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15 16  2  0
 16  2  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
32392

> <plate>
HYCPK24637

> <well>
O3

> <supplier_cmpd_name>
N-Desmethylclozapine

> <ctcr_id>
12057

> <supplier_cmpd_id>
HY-G0021

> <smiles>
Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1

> <pd_targets>
{KCNH2,CYP3A4,CYP1A2,CYP2D6,CHRM1,MTOR,CHRM5,CHRM2,CHRM4,CHRM3,DRD2,DRD3,HTR7,HTR6}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor",Kinase,"Potassium channels","Cytochrome P450 family 3","Cytochrome P450 fa
mily 1","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Protein Kinase","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450
 family 2D","Monoamine receptor","Atypical protein kinase group","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Acetylcholine receptor","Atypical protein kinase PIKK family","Dopam
ine receptor","Serotonin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Potassium channels","CYP3 family","CYP1 family","CYP2 family: dru
g metabolising subset","Acetylcholine receptors (muscarinic)",Atypical,"Dopamine receptors","5-Hydroxytryptamine receptors","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-related 
kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Cardiac conduction","Metabolism of lipids","Biological oxidations","Signaling by GPCR","RNA Polymerase
 II Transcription","Infectious disease","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","G
eneric Transcription Pathway","Leishmania infection","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulatio
n by TP53","Leishmania parasite growth and survival","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishma
nia parasite infection","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Muscarinic acetylcholine receptors","Regulation of TP
53 Expression and Degradation","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Degradation"}

> <broad_targets>
{HTR2C}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{DESMETHYLCLOZAPIN,N-Desmethylclozapine,NDesmethylclozapine,Norclozapine,6104-71-8,6104718,Desmethylclozapine,Demethylclozapine,Normethylclozapine,"N-desmethyl clozapine","Ndesmethyl clozapine",N-desm
ethyl-clozapine,Ndesmethylclozapine,UNII-1I9001LWY8,UNII1I9001LWY8,NDMC,"8-Chloro-11-(1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine","8Chloro11(1piperazinyl)5Hdibenzo(b,e)(1,4)diazepine",N-DEMET,NDEMET
,T5158}

> <pdid>
PD021872

> <targets>
{5-HT2C,D4,¦Ä-opioid receptor,Drug Metabolite,mAChR,Opioid Receptor,Virus Protease}

> <classes>
{GPCR/G Protein,Neuroscience,Endocrinology/Hormones,Anti-infection,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{135409468}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    4.0497   -4.4250    0.0000 O   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  2  0
M  END
> <name>
CCI_2022

> <id>
32393

> <plate>
HYCPK24641

> <well>
M16

> <supplier_cmpd_name>
Indole-2-carboxylic acid

> <ctcr_id>
6602

> <supplier_cmpd_id>
HY-I0096

> <smiles>
OC(=O)c1[nH]c2ccccc2c1

> <pd_targets>
{KDM4E,DAO,HPGD,MAPT,HSD17B10,SRD5A2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","1.-.-.- Oxidoreductases","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of amino acids and derivatives","Metabolism of lipids","Transmission across Chemical Synapses","Glyoxylate metabolism and glycine degradation","Biosynthesis o
f specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Metabolism of steroids","Biosynthesis of DHA-deri
ved SPMs","Activation of NMDA receptors and postsynaptic events","Metabolism of steroid hormones","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Androgen biosynthesis","A
ctivation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Indole-2-carboxylic acid","Indole2carboxylic acid","1H-Indole-2-carboxylic acid","1HIndole2carboxylic acid",1477-50-5,1477505,2-Carboxyindole,2Carboxyindole,"2-Indolecarboxylic acid","2Indolecarboxy
lic acid","Indol-2-Carboxylic Acid","Indol2Carboxylic Acid",MFCD00005611,"1H-Indolecarboxylic acid","1HIndolecarboxylic acid","NSC 16598",1H-Indole-2-carboxylic,1HIndole2carboxylic,Indole-2-carboxyla,
Indole2carboxyla,1502082,"INDOLE-2-CARBOXYLIC ACID"}

> <pdid>
PD001397

> <targets>
{Endogenous Metabolite,iGluR}

> <classes>
{NMDA receptor antagonist (gly),Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{72899}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11  3  1  0
 11 12  1  1
M  END
> <name>
CCI_2022

> <id>
32394

> <plate>
HYCPK24643

> <well>
G19

> <supplier_cmpd_name>
D-(+)-Glucono-1,5-lactone

> <ctcr_id>
16170

> <supplier_cmpd_id>
HY-I0301

> <smiles>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gluconic acid lactone",HY-I0301,"D-(+)-Glucono-1,5-lactone","D-(+)-Glucono-1,5-lactone"}

> <pdid>
PD001081

> <targets>
{Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7872   -3.6508    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  8  7  1  1
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
M  END
> <name>
CCI_2022

> <id>
32395

> <plate>
HYCPK24635

> <well>
I7

> <supplier_cmpd_name>
Epiandrosterone

> <ctcr_id>
792

> <supplier_cmpd_id>
HY-I0352

> <smiles>
C[C@]12CC[C@H](O)C[C@@H]1CCC3C2CC[C@@]4(C)C3CCC4=O

> <pd_targets>
{AMPC,SHBG,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,SERPINA6,HSD17B3,GPBAR1,G6PD,KMT2A,MEN1,CYP3A4,AR,SLCO1A1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Ion channel","Membrane receptor",Hydrolase,"Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","GABA-A receptor","Small molecule receptor (famil
y A GPCR)","Lipid-like ligand receptor (family A GPCR)","Steroid-like ligand receptor","Epigenetic regulator","Other cytosolic protein",Reader,"Cytochrome P450",Bromodomain,"Cytochrome P450 family 3",
"Cytochrome P450 family 3A","Cytochrome P450 3A4","Transcription factor",Transporter,"Nuclear receptor","Electrochemical transporter","Nuclear hormone receptor subfamily 3","SLC superfamily of solute 
carriers","Nuclear hormone receptor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor",Enzymes,"Cytochrome P450","CYP3 family","Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Fatty acid metabolism","Leishmania infection","Metabolism of steroid hormones","Fatty acyl-CoA biosynthesis","
Leishmania parasite growth and survival","Glucocorticoid biosynthesis","Synthesis of very long-chain fatty acyl-CoAs","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B medi
ated anti-inflammatory cytokines production","Gene expression (Transcription)","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Path
way","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Biosynthesis of maresins","TP53 Regulates Metabolic Genes","Biosynthesis of maresin-like SPMs","Transcriptional regulation
 by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{HSD17B11,IGHG2,SULT2A1}

> <broad_moa>
{}

> <synonyms>
{Spectrum_001405,Spectrum001405,Spectrum-001405,"Spectrum 001405",SpecPlus_000409,SpecPlus000409,SpecPlus-000409,"SpecPlus 000409",Spectrum2_001908,Spectrum2001908,Spectrum2-001908,"Spectrum2 001908",
Spectrum3_001359,Spectrum3001359,Spectrum3-001359,"Spectrum3 001359",Spectrum4_001776,Spectrum4001776,Spectrum4-001776,"Spectrum4 001776",Spectrum5_000391,Spectrum5000391,Spectrum5-000391,"Spectrum5 0
00391",BSPBio_003177,BSPBio003177,BSPBio-003177,"BSPBio 003177",KBioGR_002292,KBioGR002292,KBioGR-002292,"KBioGR 002292",KBioSS_001885,KBioSS001885,KBioSS-001885,"KBioSS 001885",SPECTRUM310009,MLS0025
54457,DivK1c_006505,DivK1c006505,DivK1c-006505,"DivK1c 006505",SPBio_001876,SPBio001876,SPBio-001876,"SPBio 001876",SCHEMBL10074119,KBio1_001449,KBio1001449,KBio1-001449,"KBio1 001449",KBio2_001885,KB
io2001885,KBio2-001885,"KBio2 001885",310009,EPIANDROSTERONE}

> <pdid>
PD000303

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2754097}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
32396

> <plate>
HYCPK24636

> <well>
B5

> <supplier_cmpd_name>
2'-Aminoacetophenone

> <ctcr_id>
14474

> <supplier_cmpd_id>
HY-I0501

> <smiles>
CC(=O)c1ccccc1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-I0501,2'-Aminoacetophenone,2'-Aminoacetophenone}

> <pdid>
PD158043

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
CCI_2022

> <id>
32397

> <plate>
HYCPK24633

> <well>
N21

> <supplier_cmpd_name>
Cytosine

> <ctcr_id>
12195

> <supplier_cmpd_id>
HY-I0626

> <smiles>
NC1=CC=NC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cytosine,71-30-7,71307,4-Amino-2-hydroxypyrimidine,4Amino2hydroxypyrimidine,"2(1H)-Pyrimidinone, 4-amino-","2(1H)Pyrimidinone, 4amino",Cytosinimine,4-Amino-2(1H)-pyrimidinone,4Amino2(1H)pyrimidinone,
4-aminopyrimidin-2(1H)-one,4aminopyrimidin2(1H)one,6-Aminopyrimidin-2(1h)-One,6Aminopyrimidin2(1h)One,6-amino-1H-pyrimidin-2-one,6amino1Hpyrimidin2one,"2(1H)-pyrimidinone, 6-amino-","2(1H)pyrimidinone
, 6amino",Cyt,MFCD00006034,T4832,Cytosine}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{597}

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2081    5.9890    0.0000 N   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9134    8.2421    0.0000 O   0  0
   -6.5120    8.2384    0.0000 N   0  0
   -6.5150    9.7392    0.0000 C   0  0
   -7.8140   10.4893    0.0000 C   0  0
   -7.8140   11.9893    0.0000 C   0  0
   -6.5150   12.7393    0.0000 C   0  0
   -6.5150   14.2393    0.0000 Cl  0  0
   -5.2160   11.9893    0.0000 C   0  0
   -5.2160   10.4893    0.0000 C   0  0
   -3.9162   12.7397    0.0000 C   0  0
   -3.9153   14.2397    0.0000 F   0  0
   -2.6174   11.9893    0.0000 F   0  0
   -2.6168   13.4891    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1985    2.9859    0.0000 F   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  1  0
 28 30  2  0
 30  9  1  0
  7 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
 33 34  1  0
M  CHG  2  33   1  34  -1
M  END
> <name>
CCI_2022

> <id>
32398

> <plate>
HYCPK24633

> <well>
N19

> <supplier_cmpd_name>
Regorafénib N-oxyde (M2)

> <ctcr_id>
14020

> <supplier_cmpd_id>
HY-I0678

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)cc[n+]1[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-I0678,"Regorafénib N-oxyde (M2)","Regorafénib N-oxyde (M2)"}

> <pdid>
PD078423

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
CCI_2022

> <id>
32399

> <plate>
HYCPK24633

> <well>
N11

> <supplier_cmpd_name>
Isonicotinic acid

> <ctcr_id>
14015

> <supplier_cmpd_id>
HY-I0736

> <smiles>
OC(=O)c1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-I0736,"Isonicotinic acid","Isonicotinic acid"}

> <pdid>
PD124116

> <targets>
{Drug Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
CCI_2022

> <id>
32400

> <plate>
HYCPK24633

> <well>
N7

> <supplier_cmpd_name>
Uracil

> <ctcr_id>
10947

> <supplier_cmpd_id>
HY-I0960

> <smiles>
O=c1[nH]ccc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Hydroxy-4(3H)-pyrimidinone,2Hydroxy4(3H)pyrimidinone,"SQ 6201","SQ 7726","SQ 8493","1,2,3,4-tetrahydropyrimidine-2,4-dione","1,2,3,4tetrahydropyrimidine2,4dione","BMS 205603-01","BMS 20560301",AI3-
25470,AI325470,UNII-56HH86ZVCT,UNII56HH86ZVCT,"NSC 3970",MFCD00006016,"2,4-Pyrimidinediol (9CI)","2,4Pyrimidinediol (9CI)",Uracil-5-d,Uracil5d,2-Hydroxy-4(1H)-pyrimidinone,2Hydroxy4(1H)pyrimidinone,CH
EBI:17568,py,T1310,T0069,Deracil,Uracil}

> <pdid>
PD001670

> <targets>
{RNA,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1174}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
CCI_2022

> <id>
32401

> <plate>
HYCPK24637

> <well>
D14

> <supplier_cmpd_name>
(-)-Epicatechin

> <ctcr_id>
4911

> <supplier_cmpd_id>
HY-N0001

> <smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(-)-Epicatechin,()Epicatechin,490-46-0,490460,Epicatechin,L-Epicatechin,LEpicatechin,Epicatechol,l-Acacatechin,lAcacatechin,"(2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol","(2R,3R)2(3,4Dihydroxy
phenyl)chroman3,5,7triol",(-)-Epicatechol,()Epicatechol,epi-Catechin,epiCatechin,l-Epicatechol,lEpicatechol,UNII-34PHS7TU43,UNII34PHS7TU43,epi-Catechol,epiCatechol,CHEBI:90,"Epicatechol, (-)-","Epicat
echol, ()",(-)epicatech,()epicatech,210206,EPICATECHIN}

> <pdid>
PD002152

> <targets>
{COX,Endogenous Metabolite,Ferroptosis}

> <classes>
{antioxidant,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72276}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
M  END
> <name>
CCI_2022

> <id>
32402

> <plate>
HYCPK24637

> <well>
D4

> <supplier_cmpd_name>
(-)-Epicatechin gallate

> <ctcr_id>
6034

> <supplier_cmpd_id>
HY-N0002

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4

> <pd_targets>
{MET,ZWF1,PGD,FABZ,FABI,FABG,MAPK14,CNR2,FASN,CNR1,RAD52,BCL2,ELAVL3,PSMB5,POL,SLCO1B1,SLCO1B3,NS3,SYNJ2,BACE1,ACHE}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Ion channel","Unclassified protein",Transporter,Kinase,Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Other ion channel",Proteas
e,Hydrolase,"Electrochemical transporter","Protein Kinase","Small molecule receptor (family A GPCR)","Miscellaneous ion channel","Threonine protease","SLC superfamily of solute carriers","TK protein k
inase group","CMGC protein kinase group","Lipid-like ligand receptor (family A GPCR)","Bcl-2 family","Threonine protease PBT clan","SLC21/SLCO family of organic anion transporting polypeptides","Tyros
ine protein kinase Met family","CMGC protein kinase MAPK family","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase p38 subfamily","Aspartic protease","Aspartic protease AA
 clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","2.3.1.-  Acyltransferases","B-cell lymphoma 2 (Bcl-2) protein family
","Peptidases and proteinases","SLC superfamily of solute carriers","Inositol phosphate turnover","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cannabinoid receptors","PB: Threon
ine (T) Peptidases","SLCO family of organic anion transporting polypeptides","Inositol polyphosphate phosphatases","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","T1: Proteaso
me","Receptor tyrosine kinases (RTKs)","p38 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","AA: Aspartic (A) Peptidases","A1: Pepsin","Acetylcholine turnover"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Immune System","Signal Transduction","DNA Repair","Cell Cycle","Nervous system development","Metabolism of carbohydrates","Innate Immune System","Signaling by GPCR
","Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Axon guidance","Pentose phosphate pathway","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","Homol
ogy Directed Repair","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Regulation of mitotic cell cycle","Phospholipid metabolism","Semaphorin interaction
s","Toll Like Receptor 5 (TLR5) Cascade","G alpha (i) signalling events","Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR) or Single Strand Annealin
g (SSA)",Inflammasomes,"APC/C-mediated degradation of cell cycle proteins","Bile acid and bile salt metabolism","PI Metabolism","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma memb
rane","Activation of gene expression by SREBF (SREBP)","HDR through Single Strand Annealing (SSA)","The NLRP1 inflammasome","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protein
s","Recycling of bile acids and salts","Synthesis of PIPs at the plasma membrane","Sema4D mediated inhibition of cell attachment and migration","MAP kinase activation","APC/C:Cdc20 mediated degradatio
n of mitotic proteins","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of t
he AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Metabolism of proteins","Amyloid fiber formation","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
{BACE1,FASN}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{epicatechin-3-O-gallate,epicatechin3Ogallate,"(-)-Epicatechin gallate","()Epicatechin gallate","Epicatechin gallate",1257-08-5,1257085,(-)-Epicatechin-3-O-gallate,()Epicatechin3Ogallate,(-)-epicatech
ingallate,()epicatechingallate,(-)-Epicatechin-3-gallate,()Epicatechin3gallate,"L-Epicatechin gallate","LEpicatechin gallate","epicatechin monogallate",Teatannin,3-O-Galloy,3OGalloy,T2732,210238,"EPIC
ATECHIN MONOGALLATE"}

> <pdid>
PD002149

> <targets>
{Autophagy,COX,Virus Protease}

> <classes>
{Anti-infection,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{107905}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4970    0.7465    0.0000 C   0  0
   -7.7969    1.4967    0.0000 C   0  0
   -9.0963    0.7473    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
32403

> <plate>
HYCPK24644

> <well>
B19

> <supplier_cmpd_name>
Honokiol

> <ctcr_id>
2818

> <supplier_cmpd_id>
HY-N0003

> <smiles>
Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O

> <pd_targets>
{RORC,TGR,NA,PTGS2,PTGS1,FTL,POLB,GAA,CNR2,ALOX5,KMT2A,MEN1,MAPT,TIM10,GABRA1,GABRB2,GABRG2,GABRA2,CNR1,RXRA,GABRA3,GABRB1,GABRB3,GABRA5}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Ion channel","Nuclear receptor",Hydrolase,Oxidoreductase,"Family A G protein
-coupled receptor",Reader,"Ligand-gated ion channel","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)",Bromodomain,"GABA-A receptor","Nuclear hormone receptor subfamily 
2","Nuclear hormone receptor subfamily 1 group F","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group F member 3","C
annabinoid receptor","Nuclear hormone receptor subfamily 2 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","3.2.1.- Glycosidases","G protein-coupled receptors","1F. Retinoic acid-related orphans",Cyclooxygenase,"Cannabinoid receptors",Lip
oxygenases,"2B. Retinoid X receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Vesicle-mediated transport","DNA Repair",Disease,"Signal Transduction","Neuronal System","RNA Polymerase II Transcription","Metabolism of lipids","Membra
ne Trafficking","Base Excision Repair","Diseases of metabolism","Signaling by GPCR","Transmission across Chemical Synapses","Generic Transcription Pathway","Biosynthesis of specialized proresolving me
diators (SPMs)","Fatty acid metabolism","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","GPCR downstream signalling","Neurotransmitt
er receptors and postsynaptic signal transmission","Metabolism of steroids","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Golgi Associated Ves
icle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","G alpha (i) signalling events","Activation of NMDA receptors and postsynapt
ic events","Bile acid and bile salt metabolism","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","PCNA-Depend
ent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","Biosynthesis of DPAn-3-derived 13-series 
resolvins","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{ALOX5,PTGS1,PTGS2}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Honokiol,35354-74-6,35354746,"5,3'-Diallyl-2,4'-dihydroxybiphenyl","5,3'Diallyl2,4'dihydroxybiphenyl","NSC 293100","3,5'-Diallyl-4,2'-dihydroxybiphenyl","3,5'Diallyl4,2'dihydroxybiphenyl","Honokiol,(
S)",UNII-11513CCO0N,UNII11513CCO0N,"3',5-Diallylbiphenyl-2,4'-diol","3',5Diallylbiphenyl2,4'diol",C18H18O2,CPD000387107,CHEMBL16901,CHEBI:5759,3',5-diallyl-(1,5diallyl(1,1'-biph,1'biph,T3001,SAM001246
690}

> <pdid>
PD002976

> <targets>
{AKT,Akt,Autophagy,ERK,HCV}

> <classes>
{Anti-infection,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{72303}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
   -1.2733   -2.2971    0.0000 C   0  0
    0.0000   -3.0900    0.0000 C   0  0
    0.0229   -4.5898    0.0000 C   0  0
    1.2300   -3.8300    0.0000 C   0  0
    2.5000   -3.0900    0.0000 C   0  0
    2.5000   -1.6100    0.0000 C   0  0  2  0  0  0
    3.8005   -0.8626    0.0000 O   0  0
    1.2300   -0.8700    0.0000 C   0  0  2  0  0  0
    0.2800    0.0700    0.0000 C   0  0
   -0.8300   -0.3300    0.0000 O   0  0
   -1.3300    0.6000    0.0000 C   0  0  2  0  0  0
   -0.4662    0.0961    0.0000 O   0  0
   -1.3200   -0.8700    0.0000 C   0  0  1  0  0  0
   -2.6117   -1.6326    0.0000 O   0  0
    0.0000   -1.6100    0.0000 C   0  0
    0.0000    1.3400    0.0000 C   0  0  1  0  0  0
    0.3000    4.0800    0.0000 C   0  0  2  0  0  0
    0.1848    5.5756    0.0000 O   0  0
    0.6900    2.6300    0.0000 C   0  0
    1.9700    1.8800    0.0000 C   0  0
    2.7100    0.6000    0.0000 C   0  0
    1.2300    0.6000    0.0000 C   0  0
   -0.7900    2.6300    0.0000 C   0  0
   -1.5418    3.9280    0.0000 C   0  0
   -1.5300    1.3400    0.0000 C   0  0
   -2.8280    0.5882    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15  2  1  0
 15  8  1  0
 16 11  1  1
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  8  1  0
 22 16  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 16  1  0
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
32404

> <plate>
HYCPK24643

> <well>
D8

> <supplier_cmpd_name>
Oridonin

> <ctcr_id>
7502

> <supplier_cmpd_id>
HY-N0004

> <smiles>
CC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)C12)[C@@]45[C@H](O)C(CCC34)C(=C)C5=O

> <pd_targets>
{FFP,HPGD,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member
 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Prostaglandin synthases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Bios
ynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{ISODONOL,Oridonin,28957-04-2,28957042,"Oridonin (Isodonol)",SCHEMBL19217377,s2335,AKOS022168207,CCG-268217,CCG268217,NCGC00346595-01,NCGC0034659501,NCGC00346595-02,NCGC0034659502,S2335}

> <pdid>
PD000577

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{49867940}

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -1.3132    8.2519    0.0000 O   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2210   11.9975    0.0000 C   0  0
   -6.5226   12.7430    0.0000 C   0  0
   -7.8190   11.9885    0.0000 C   0  0
   -9.1207   12.7340    0.0000 O   0  0
   -7.8138   10.4885    0.0000 C   0  0
   -9.1094    9.7310    0.0000 O   0  0
   -9.1021    8.2310    0.0000 C   0  0
   -6.5122    9.7430    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
32405

> <plate>
HYCPK24643

> <well>
I19

> <supplier_cmpd_name>
Curcumin

> <ctcr_id>
5068

> <supplier_cmpd_id>
HY-N0005

> <smiles>
COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O

> <pd_targets>
{CYP1A2,APP,MMP13,LMNA,CASP7,HSD17B10,RORC,HIF1A,FTL,HPGD,CYP3A4,ALPI,ATP2A1,TXNRD1,TXNRD2,TXNRD3,PTGS1,PTGS2,CREBBP,EP300,ALPG,HTT,ALOX5,PTGES,GSK3B,FFP,CASP1,KMT2A,MEN1,THRB,ALDH1A1,ALOX15,POLB,NPSR
1,HSPD1,HSPE1,CYP2D6,HSD17B3,CA3,CA1,CA5A,CA9,ABHD5,PLIN1,ANPEP,REP,CISD1,MAOB,MAOA,TLR9,NADD,KDM4E,MAPT,ATP2A3,GROES,GROL,TST,CAMK2A,BACE1,NA,PRKCE,CA12,CA7,CA2,CA5B,CA14,HSD11B1,LEF,STAT3,GLO1,MMP9,
PRKCD,CA4,HSD17B2,HTR4,EGFR,KDM1A,FABI,PRKCQ,TLR4,F3,TSHR,ALOX12,MAPK1,ALD,FTSZ,CDR1,CA6,CA13,CA15,TIM10,PLA2G1B,GSTP1,GAG-POL,PKM,TGR,HBB,SRTA,CYP2C9,CYP2B6,ACHE,NOS2,PAK1,PLIN5,GAA,ATP2A2,STK33,NFE2
L2,SSSIM,VDR,FOS,JUN,TP53,TUBA4A,NFKB1,PROTEASE,POL,USP2,TOP2A,SRC,PSMB5,BLA(TEM-2),NFKB2,RELA,ABCB1,KCNK2,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,ABCC5}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Secreted protein","Structural protein","
Ion channel","Cytochrome P450",Protease,Oxidoreductase,"Nuclear receptor",Phosphatase,"Primary active transporter",Writer,Isomerase,Kinase,Transferase,Reader,"Family A G protein-coupled receptor",Lyas
e,"Toll-like and Il-1 receptors",Eraser,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 
family 3","P-type ATPase","Histone acetyltransferase","Protein Kinase",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Lysine demethylase","Aspartic protease","Small molecul
e receptor (family A GPCR)","ATP-binding cassette","Threonine protease","Potassium channels","Histone deacetylase","Cytochrome P450 family 1A","Metallo protease MAM clan","Cysteine protease CD clan","
Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Calcium ATPase","p300/CBP family","Cysteine protease CA clan","CMGC protein kinase group","Nuclear hormone receptor subfamily
 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Metallo protease MAE clan","Jumonji domain-containing","CAMK protein kinase group","Aspartic protease AA clan","AGC pr
otein kinase group","Monoamine receptor","TK protein kinase group","Lysine-specific demethylase","Glycohormone receptor","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 2B","STE p
rotein kinase group","Nuclear hormone receptor subfamily 1 group I","Cysteine protease PAC clan","Threonine protease PBT clan","Two-pore domain potassium channel","HDAC class I","ABCC subfamily","Cyto
chrome P450 1A1","Metallo protease M10A subfamily","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","CMGC pro
tein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide receptor","Cytochrome P450 2D6","Metallo protease M1 family","CAMK protein kinase CAMK2 family","Aspartic 
protease A1A subfamily","AGC protein kinase PKC family","Metallo protease M34 family","Serotonin receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9"
,"Cytochrome P450 2B6","STE protein kinase STE20 family","CAMK protein kinase unique family","Nuclear hormone receptor subfamily 1 group I member 1","Cysteine protease C3A subfamily","Cysteine proteas
e C19 family","Tyrosine protein kinase Src family","Threonine protease T1A subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase ERK1","STE pr
otein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","Peptidases and proteinases","Nuclear hormone receptors","Eicosanoid turnover","P-type ATPases","Kinases (EC 2.7.x.x)","Bromod
omain-containing proteins","G protein-coupled receptors","Carbonic anhydrases","Anti-infective targets","Catecholamine turnover","Catalytic receptors","Chromatin modifying enzymes","1.-.-.- Oxidoreduc
tases","Transcription factors","Glycerophospholipid turnover","2.7.1.40 Pyruvate kinases","Acetylcholine turnover","L-Arginine turnover","3.2.1.- Glycosidases","DNA topoisomerases","ATP-binding casset
te transporter family","CYP1 family","MA: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","P2A P-type ATPases: Ca<sup>
2+</sup>-ATPases",Lipoxygenases,Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Non-enzymatic BRD containing proteins","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP2 f
amily: drug metabolising subset","Viral protein targets","Pattern recognition receptors","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","AA: Aspartic (A) Peptida
ses","AGC: Containing PKA",PKG,"PKC families","STAT transcription factors","5-Hydroxytryptamine receptors","Receptor kinases","Glycoprotein hormone receptors","Phospholipase A<sub>2</sub>","Nitric oxi
de synthases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","2.1.1.43 Histone methyltransferases (HMTs)","Basic leucine zipper domain TFs","1I. Vitamin D receptor-like receptors
","CA: Cysteine (C) Peptidases","PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","M10: Matrix metallopeptidase","C14: Caspase","Glycogen synthase kinase (GSK) family","M1: Aminopeptida
se N","Coronavirus (CoV) proteins","Toll-like receptor family","CAMK2 family","A1: Pepsin","Protein kinase C (PKC) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","STE2
0 family","CAMK-unique family","C19: Ubiquitin-specific protease","T1: Proteasome","GSK subfamily","Eta subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily","PAKA subfamily"
,"Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Cellular responses to external stimuli","Vesicle-mediated transport",Hemostasis,"Metabolism of prote
ins",Disease,"DNA Repair","Neuronal System","Transport of small molecules","Developmental Biology","Signal Transduction","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription
",Mitotic,Apoptosis,"Metabolism of amino acids and derivatives","Cellular responses to stress","Membrane Trafficking","Metabolism of lipids","Platelet homeostasis","Post-translational protein modifica
tion","Infectious disease","Base Excision Repair","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Amyloid fiber formation","O2/C
O2 exchange in erythrocytes","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Nervous system develop
ment","Intracellular signaling by second messengers","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Metabolism of carbohydrates","Diseases of metabolism","Cell Cycle Checkpoints","Abaca
vir transport and metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","M Phase","Intrinsic Pathway for Apoptosis","Branched-chain amino
 acid catabolism","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Platelet calcium homeostas
is","Post-translational modification: synthesis of GPI-anchored proteins","Fatty acid metabolism","SARS-CoV Infections",SUMOylation,"Resolution of Abasic Sites (AP sites)","Leishmania infection","Sign
aling by Interleukins","Neutrophil degranulation","Neurotransmitter receptors and postsynaptic signal transmission","Sulfur amino acid metabolism","Fcgamma receptor (FCGR) dependent phagocytosis","Ery
throcytes take up carbon dioxide and release oxygen","Metabolism of steroids","Uptake and actions of bacterial toxins","Signaling by FGFR in disease","Pyruvate metabolism and Citric Acid (TCA) cycle",
"Axon guidance","DAG and IP3 signaling","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by NTRKs","Triglyceride metabolism","Phase II - Conjugation of compounds","HIV Infection"
,"Glucose metabolism","Infection with Mycobacterium tuberculosis","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell
 cycle","Abacavir transmembrane transport","Glycosaminoglycan metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Mi
totic Metaphase and Anaphase","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Ve
sicle Biogenesis","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Reduction of cytosolic Ca++ levels","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","A
rachidonic acid metabolism","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","Leishmania parasite growth and survival","Fatty acyl-CoA biosynthesis","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Am
ine Oxidase reactions","Toll Like Receptor 7/8 (TLR7/8) Cascade","Activation of NMDA receptors and postsynaptic events","Degradation of cysteine and homocysteine","Role of phospholipids in phagocytosi
s","Metabolism of steroid hormones","Uptake and function of anthrax toxins","Signaling by FGFR1 in disease","Pyruvate metabolism","EPH-Ephrin signaling","CaM pathway","G alpha (q) signalling events","
PTEN Regulation","G alpha (i) signalling events","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Triglyceride catabolism","Glutathione conjugation","HIV Life Cycle",Glycolysis,"Resp
onse of Mtb to phagocytosis","Transcriptional regulation by RUNX1","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Interleukin-1 family signaling","G0 and Early G1","APC/C-medi
ated degradation of cell cycle proteins","Hyaluronan metabolism",Xenobiotics,"MyD88 cascade initiated on plasma membrane","RUNX2 regulates genes involved in cell migration","Mitotic Anaphase","Cytochr
ome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Synthesis of PA","Regulation of MECP2 expressio
n and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","TP53 Regulates T
ranscription of Cell Death Genes","SUMOylation of intracellular receptors","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Synthe
sis of very long-chain fatty acyl-CoAs","Interleukin-12 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 dependent cascade initiated on endosome","Post NMDA
 receptor activation events","Sulfide oxidation to sulfate","Glucocorticoid biosynthesis","FGFR1 mutant receptor activation","EPH-ephrin mediated repulsion of cells","Calmodulin induced events","Estro
gen biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of PTEN gene transcription","Visual phototransduction","MyD88-independent TLR4 cascade","Nuclear Events (kinase and tra
nscription factor activation)","Acyl chain remodelling of PC","Early Phase of HIV Life Cycle","Synthesis of PC","Suppression of phagosomal maturation","EPHB-mediated forward signaling","RUNX1 regulate
s genes involved in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Transcription of E2F
 targets under negative control by DREAM complex","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Hyaluronan biosynthesis and export","Aromatic ami
nes can be N-hydroxylated or N-dealkylated by CYP1A2","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptos
ome-mediated cleavage","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Acetylation"
,"TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions
","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signaling by cytosolic FGFR1 fusion
 mutants","EGFR Transactivation by Gastrin","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","NGF-stimulated transcription","Biosynthesis of DPAn-3-derived maresins","MAP kinase 
activation","Integration of provirus","Inhibition of nitric oxide production","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Signa
lling to RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","Ras activation upon Ca2+ influx through NMDA r
eceptor",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR ci
rcle formation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the c
ell cycle checkpoint","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{curcumin,458-37-7,458377,Diferuloylmethane,"Natural yellow 3","Turmeric yellow",Curcuma,Turmeric,"Indian saffron","Kacha haldi",Gelbwurz,"Curcumin I",Souchet,Haidr,Halad,Haldar,Halud,"Merita earth","
Terra Merita","Yellow Ginger",(1E,6E)-1,6E)1,7-Bis(4-hy,7Bis(4hy,T1516,81025,NSC32982,"NSC 32982
NSC 32982",Curcumin}

> <pdid>
PD003342

> <targets>
{Autophagy,Epigenetic Reader Domain,Ferroptosis,Histone Acetyltransferase,Influenza Virus,Keap1-Nrf2,Mitophagy}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Epigenetics,NF-ºB}

> <pubchem_cids>
{969516}

$$$$
CCI_2022
  SciTegic11012413012D

 48 52  0  0  1  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0  1  0  0  0
   -0.0134    5.9950    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0  2  0  0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0  1  0  0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    5.1932    3.0131    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -6.4920    0.7545    0.0000 O   0  0
   -7.7884    1.5090    0.0000 C   0  0  2  0  0  0
   -7.7802    3.0098    0.0000 C   0  0
   -6.4775    3.7535    0.0000 O   0  0
   -9.0901    0.7635    0.0000 C   0  0  1  0  0  0
  -10.3865    1.5180    0.0000 O   0  0
   -9.0952   -0.7365    0.0000 C   0  0  2  0  0  0
  -10.3968   -1.4820    0.0000 O   0  0
   -7.7988   -1.4910    0.0000 C   0  0  1  0  0  0
   -7.8040   -2.9910    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.2051   -5.9984    0.0000 C   0  0
   -2.6073   -6.0025    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 12  1  0
 20 21  1  1
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 32 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 30  1  0
 39 40  1  6
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 41 47  2  0
 47 24  1  0
 47 48  1  0
 48  9  1  0
M  END
> <name>
CCI_2022

> <id>
32406

> <plate>
HYCPK24645

> <well>
K11

> <supplier_cmpd_name>
Icariin

> <ctcr_id>
7396

> <supplier_cmpd_id>
HY-N0014

> <smiles>
COc1ccc(cc1)C2=C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c4c(O)cc(OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(CC=C(C)C)c4O2

> <pd_targets>
{KDM1A,POLB,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Hemostasis,"Intracellular signaling by second messengers","Base Excision Repair","Platelet homeostasis","PIP3 activates AKT signaling","Resolution of Abasic Sites (
AP sites)","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","cGMP effects","Regulation of PTEN gene transcri
ption","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{C33H40O15,SCHEMBL13038047,HMS3884P11,s2312,AKOS015894974,AC-6049,AC6049,CCG-270362,CCG270362,AS-11644,AS11644,N1914,S2312,Icariin}

> <pdid>
PD000540

> <targets>
{PDE}

> <classes>
{}

> <pubchem_cids>
{45358132}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.9002   -5.2509    0.0000 C   0  0
   -5.2003   -5.9990    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 20 19  1  6
 20 11  1  0
 20 21  1  0
 21  7  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
32407

> <plate>
HYCPK24641

> <well>
H22

> <supplier_cmpd_name>
Bergenin

> <ctcr_id>
7487

> <supplier_cmpd_id>
HY-N0017

> <smiles>
COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O

> <pd_targets>
{IL6,TNF}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Cytokine Signaling in Immune system","Leishmania infection","Signaling by Interleukins","Leishmania parasite growth and survival","Interleukin-10 signali
ng","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{IL1B,TNF}

> <broad_moa>
{"interleukin inhibitor"}

> <synonyms>
{bergenin,477-90-7,477907,Cuscutin,Bengenin,Corylopsin,UNII-L84RBE4IDC,UNIIL84RBE4IDC,"Bergenin (JAN)",CHEBI:69499,L84RBE4IDC,MFCD00133120,vakerin,Peltophorin,"Ardisic Acid B",SR-01000789834,SR0100078
9834,Bergenitol,"Ardisinic acid",NSC661749,"Copylopsin,(S)","Bergenin, Cuscutin",C1,S2270,Bergenin}

> <pdid>
PD001569

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{66065}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5856    5.9981    0.0000 C   0  0
   -2.5825    7.4981    0.0000 O   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 22 27  1  6
 21 28  1  1
 20 29  1  6
  3 30  1  0
M  END
> <name>
CCI_2022

> <id>
32408

> <plate>
HYCPK24646

> <well>
D9

> <supplier_cmpd_name>
Daidzin

> <ctcr_id>
11156

> <supplier_cmpd_id>
HY-N0018

> <smiles>
c1cc(ccc1c1coc2c(c1=O)ccc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
{ALDH2,RAB9A,SMN1,ALDH1B1,ALDH1A2,IL2,NPC1,STX1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Transporter,"Unclassified protein",Oxidoreductase,Hydrolase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Metabolism of RNA",Metabolism,"Gene expression (Transcription)","Transport of small molecules","Transmission across Chemical Synapses","Signaling by Rho GTPas
es","Metabolism of non-coding RNA","Biological oxidations","Signaling by Nuclear Receptors","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Neurotransmitter
 clearance","Rho GTPase cycle","snRNP Assembly","Phase I - Functionalization of compounds","Signaling by Retinoic Acid","Generic Transcription Pathway","Plasma lipoprotein clearance","Serotonin cleara
nce from the synaptic cleft","RHOBTB GTPase Cycle","Ethanol oxidation","RA biosynthesis pathway","Transcriptional regulation by RUNX1","LDL clearance","Metabolism of serotonin","RHOBTB3 ATPase cycle",
"RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)"}

> <broad_targets>
{ALDH2}

> <broad_moa>
{antioxidant}

> <synonyms>
{Daidzin,552-66-9,552669,Daidzoside,"Daidzein 7-O-glucoside","Daidzein 7Oglucoside","Daidzein 7-glucoside","Daidzein 7glucoside",daidzein-7-o-glucoside,daidzein7oglucoside,"daidzein 7-O-beta-D-glucosi
de","daidzein 7ObetaDglucoside",UNII-4R2X91A5M5,UNII4R2X91A5M5,7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7(betaDGlucopyranosyloxy)3(4hydroxyphenyl)4H1benzopyran4one,CHEBI:
42202,Daidzein-7-glucos,Daidzein7glucos,T2901}

> <pdid>
PD008540

> <targets>
{ALDH-¢ñ,ALDH-¢ò,Mitochondrial Metabolism,Reverse Transcriptase}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{107971}

$$$$
CCI_2022
  SciTegic11012413012D

 55 59  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0  1  0  0  0
   -9.0994    0.7387    0.0000 C   0  0  1  0  0  0
  -10.3984    1.4886    0.0000 C   0  0  2  0  0  0
  -10.3985    2.9886    0.0000 C   0  0  1  0  0  0
   -9.0995    3.7387    0.0000 O   0  0
   -7.8004    2.9887    0.0000 C   0  0  2  0  0  0
   -6.5022    3.7419    0.0000 C   0  0
   -6.5045    5.2427    0.0000 O   0  0
   -5.2063    5.9959    0.0000 C   0  0  2  0  0  0
   -3.9071    5.2460    0.0000 O   0  0
   -2.6081    5.9961    0.0000 C   0  0  1  0  0  0
   -2.6083    7.4961    0.0000 C   0  0  2  0  0  0
   -3.9074    8.2460    0.0000 C   0  0  1  0  0  0
   -5.2064    7.4959    0.0000 C   0  0  1  0  0  0
   -6.5054    8.2458    0.0000 O   0  0
   -3.9075    9.7460    0.0000 O   0  0
   -1.3093    8.2463    0.0000 O   0  0
   -1.3099    5.2432    0.0000 C   0  0
   -1.3119    3.7432    0.0000 O   0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -14.2998    3.7318    0.0000 C   0  0
  -15.5984    2.9795    0.0000 C   0  0
  -16.9002    3.7249    0.0000 C   0  0
  -18.1966    2.9703    0.0000 C   0  0
  -18.1914    1.4703    0.0000 C   0  0
  -16.8897    0.7249    0.0000 C   0  0
  -15.5933    1.4794    0.0000 C   0  0
  -16.8845   -0.7751    0.0000 O   0  0
  -19.4878    0.7158    0.0000 O   0  0
  -11.6975    0.7386    0.0000 O   0  0
   -9.0963   -0.7622    0.0000 O   0  0
   -7.7955   -1.5107    0.0000 C   0  0  2  0  0  0
   -6.4990   -0.7563    0.0000 O   0  0
   -5.1973   -1.5018    0.0000 C   0  0  2  0  0  0
   -5.1922   -3.0018    0.0000 C   0  0  1  0  0  0
   -6.4886   -3.7563    0.0000 C   0  0  2  0  0  0
   -7.7902   -3.0107    0.0000 C   0  0  1  0  0  0
   -9.0867   -3.7653    0.0000 O   0  0
   -6.4835   -5.2563    0.0000 O   0  0
   -3.8906   -3.7473    0.0000 O   0  0
   -3.9009   -0.7473    0.0000 C   0  0
    2.5981   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  6
 25 28  1  1
 24 29  1  6
 23 30  1  1
 30 31  1  0
 16 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 15 43  1  1
 14 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 50 51  1  1
 49 52  1  1
 48 53  1  6
 47 54  1  1
  1 55  1  0
M  END
> <name>
CCI_2022

> <id>
32409

> <plate>
HYCPK24643

> <well>
I9

> <supplier_cmpd_name>
Echinacoside

> <ctcr_id>
13383

> <supplier_cmpd_id>
HY-N0020

> <smiles>
c1(ccc(cc1O)/C=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OCCc1ccc(c(c1)O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O

> <pd_targets>
{MAPK1,ALDH1A1,ALOX15,HSD17B10,CYP3A4,GHSR,AR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Kinase,Oxidoreductase,"Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor","Protein Kinase","Cytochrome P450 family 3","Peptide
 receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","CMGC protein kinase group","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3
 group C","CMGC protein kinase MAPK family","Cytochrome P450 3A4","GRP-related receptor","Nuclear hormone receptor subfamily 3 group C member 4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenase
s,"CYP3 family","Ghrelin receptor","Steroid hormone receptors","Mitogen-activated protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","ERK subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Gene expression (Transcription)","Innate Immune System","Biological oxidations","Metabolism of lipids","Metabolism of amino acids and derivatives","S
ignaling by GPCR","RNA Polymerase II Transcription","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain
 amino acid catabolism","GPCR ligand binding","Generic Transcription Pathway","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived 
SPMs","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Peptide ligand
-binding receptors","RUNX2 regulates bone development","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast
 differentiation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Echinacoside,82854-37-3,82854373,UNII-I04O1DT48T,UNIII04O1DT48T,DSSTox_CID_13469,DSSToxCID13469,DSSTox-CID-13469,"DSSTox CID 13469",CHEBI:4745,I04O1DT48T,MFCD00075695,AC1NQZ1Q,Echinacoside;,"Echinaco
side,(S)",SureCN525502,DSSTox_RID_79077,DSSToxRID79077,DSSTox-RID-79077,"DSSTox RID 79077",DSSTox_GSID_33469,DSSToxGSID33469,DSSTox-GSID-33469,"DSSTox GSID 33469","Echinacoside, 98 (HPLC)",SCHEMBL5255
02,CHEMBL510539,MEGxp0_,MEGxp0,MEGxp0-,T1716}

> <pdid>
PD012067

> <targets>
{Others,Reactive Oxygen Species,Wnt}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{5281771}

$$$$
CCI_2022
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   11.6975    0.7387    0.0000 O   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    7.8004    2.9888    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 C   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
   -7.7851    3.0136    0.0000 O   0  0
  -10.3884    1.5225    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 26 30  1  0
 19 31  1  0
 31  2  1  0
 31 32  1  1
 17 33  1  6
 33 34  1  0
 35  1  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 35  1  0
 42 43  1  6
 37 44  1  6
M  END
> <name>
CCI_2022

> <id>
32410

> <plate>
HYCPK24642

> <well>
D7

> <supplier_cmpd_name>
Verbascoside

> <ctcr_id>
11602

> <supplier_cmpd_id>
HY-N0021

> <smiles>
O([C@H]1[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]1O)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C

> <pd_targets>
{PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,L3MBTL1,REP,PTGS2,POL}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,Transferase,Oxidoreductase,Hydrolase,"Protein Kinase","Methyl-lysine/arginine binding protein","AGC protein kinase group","MBT domain","AGC protein kinase 
PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Viral protein targets",Cyclooxygenase,"AGC: Containing PKA",PKG,"PKC families","Coronavirus (CoV
) proteins","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Signaling by GPCR","Generic Transcription Pat
hway","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Biosynthesis of DPA-de
rived SPMs","G alpha (i) signalling events","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Visual phototransduction","Regulation of TP53
 Activity through Methylation","Replication of the SARS-CoV-2 genome","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor","PKC inhibitor"}

> <synonyms>
{Acteoside,Verbascoside,61276-17-3,61276173,Kusaginin,Verbacoside,"TJC 160",UNII-3TGX09BD5B,UNII3TGX09BD5B,acetoside,"NSC 603831",3TGX09BD5B,Verbacoside;,Acteoside;,MFCD00221751,MLS002473233,SCHEMBL65
7970,CHEBI:9953,CHEMBL231853,CHEMBL444478,cid_5281800,cid5281800,cid-5281800,"cid 5281800",T3375}

> <pdid>
PD012066

> <targets>
{"Immunology & Inflammation related",p53,PARP1,PKC,Apoptosis,Bacterial,HSV}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Cytoskeletal Signaling,DNA Damage/DNA Repair,Anti-infection,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{5281800}

$$$$
CCI_2022
  SciTegic11012413012D

 54 58  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0  2  0  0  0
   -9.0994    0.7387    0.0000 C   0  0  1  0  0  0
   -9.0963   -0.7622    0.0000 C   0  0
   -7.7955   -1.5107    0.0000 O   0  0
   -7.7924   -3.0115    0.0000 C   0  0  2  0  0  0
   -9.0915   -3.7617    0.0000 O   0  0
   -9.0915   -5.2617    0.0000 C   0  0  1  0  0  0
  -10.3905   -6.0117    0.0000 C   0  0
   -7.7924   -6.0116    0.0000 C   0  0  2  0  0  0
   -7.7924   -7.5116    0.0000 O   0  0
   -6.4934   -5.2616    0.0000 C   0  0  1  0  0  0
   -5.1943   -6.0116    0.0000 O   0  0
   -6.4934   -3.7616    0.0000 C   0  0  1  0  0  0
   -5.1944   -3.0116    0.0000 O   0  0
  -10.3984    1.4886    0.0000 O   0  0
  -10.3985    2.9886    0.0000 C   0  0  1  0  0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -14.2998    3.7318    0.0000 C   0  0
  -15.5984    2.9795    0.0000 C   0  0
  -16.9002    3.7249    0.0000 C   0  0
  -18.1966    2.9703    0.0000 C   0  0
  -18.1914    1.4703    0.0000 C   0  0
  -19.4878    0.7158    0.0000 O   0  0
  -16.8897    0.7249    0.0000 C   0  0
  -16.8845   -0.7751    0.0000 O   0  0
  -15.5933    1.4794    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0  2  0  0  0
   -9.0995    5.2387    0.0000 O   0  0
   -7.8004    2.9887    0.0000 C   0  0  1  0  0  0
   -6.5022    3.7419    0.0000 O   0  0
   -6.5045    5.2427    0.0000 C   0  0  2  0  0  0
   -7.8062    5.9882    0.0000 O   0  0
   -7.8114    7.4882    0.0000 C   0  0  1  0  0  0
   -9.1131    8.2337    0.0000 C   0  0
   -6.5151    8.2428    0.0000 C   0  0  2  0  0  0
   -6.5203    9.7428    0.0000 O   0  0
   -5.2134    7.4974    0.0000 C   0  0  1  0  0  0
   -3.9170    8.2519    0.0000 O   0  0
   -5.2081    5.9974    0.0000 C   0  0  1  0  0  0
   -3.9064    5.2520    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  1
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 18  1  0
 26 27  1  6
 15 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 33  1  0
 29 41  1  0
 41 42  1  6
 41 43  1  0
 43 14  1  0
 43 44  1  1
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  1
 51 53  1  0
 53 45  1  0
 53 54  1  1
M  END
> <name>
CCI_2022

> <id>
32411

> <plate>
HYCPK24633

> <well>
L17

> <supplier_cmpd_name>
Poliumoside

> <ctcr_id>
12823

> <supplier_cmpd_id>
HY-N0033

> <smiles>
Oc1ccc(cc1O)/C=C/C(=O)O[C@@H]5[C@@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@H]5O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O

> <pd_targets>
{PRKCA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{POLIUMOSIDE,CHEMBL499145,94079-81-9,94079819,MEGxp0_000660,MEGxp0000660,MEGxp0-000660,"MEGxp0 000660",ACon1_000683,ACon1000683,ACon1-000683,"ACon1 000683",BDBM50241873,s1074,ZINC95540730,AKOS03052702
4,MCULE-8439700388,MCULE8439700388,NCGC00169461-01,NCGC0016946101,Q-100959,Q100959,T6S2384,Poliumoside}

> <pdid>
PD012064

> <targets>
{Aldose reductase,Aldose Reductase}

> <classes>
{Endocrinology/Hormones,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10373017}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.0175   -0.7561    0.0000 C   0  0
    1.0197   -0.6897    0.0000 C   0  0
    0.4185   -1.9864    0.0000 C   0  0
    1.6226   -2.7208    0.0000 C   0  0
    2.8016   -3.4913    0.0000 C   0  0
    3.2509   -1.9754    0.0000 C   0  0
    4.6224   -1.3751    0.0000 C   0  0
    4.7327    0.2161    0.0000 C   0  0  1  0  0  0
    5.9520    1.0635    0.0000 O   0  0
    5.5623    2.5120    0.0000 C   0  0
    6.5051    3.6787    0.0000 O   0  0
    4.0643    2.5889    0.0000 C   0  0
    3.2664    3.8591    0.0000 C   0  0
    3.4895    1.2209    0.0000 C   0  0  2  0  0  0
    2.1559    0.5422    0.0000 C   0  0
    0.6068    0.6396    0.0000 C   0  0
    2.5012   -1.3137    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 14 15  1  1
 15 16  1  0
 16  2  1  0
  6 17  1  0
M  END
> <name>
CCI_2022

> <id>
32412

> <plate>
HYCPK24645

> <well>
N15

> <supplier_cmpd_name>
Costunolide

> <ctcr_id>
7124

> <supplier_cmpd_id>
HY-N0036

> <smiles>
C\C1=C/CCC(=C/[C@H]2OC(=O)C(=C)[C@@H]2CC1)/C

> <pd_targets>
{MYB,TERT,TAS2R46,MURA,RORC,KMT2A,MEN1,RECQL}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator",Transferase,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamil
y 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Orphan and other 7TM receptors","1F. Retinoic acid-related orphans","Taste 2 receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)","Chromosome Maintenance","Signaling by GPCR","RNA Polymerase II Transcription","Telomere Maintenance","GPCR downstream signalling"
,"Generic Transcription Pathway","Extension of Telomeres","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Telomere Extension By Telomerase","RUNX3 Regulates Immune Response and 
Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"telomerase inhibitor"}

> <synonyms>
{Costunolide,553-21-9,553219,(+)-costunolide,(+)costunolide,Costunlide,Costunolid,"Costus lactone",Costundide,CHEMBL86416,CHEBI:3900,melampolide,NSC106404,"Costunolide,(S)",PubChem6258,SCHEMBL92714,"C
ostunolide, >=97 (HPLC)",HMS3269I17,HMS3413B19,HMS3677B19,HY-N0036,HYN0036,S1319}

> <pdid>
PD011023

> <targets>
{Telomerase}

> <classes>
{}

> <pubchem_cids>
{5281437}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.8522   -6.6723    0.0000 O   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -0.6067   -6.3311    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15  9  1  0
 15 16  1  6
 16 17  2  3
 17  2  1  0
 17  6  1  0
M  END
> <name>
CCI_2022

> <id>
32413

> <plate>
HYCPK24642

> <well>
B21

> <supplier_cmpd_name>
Alantolactone

> <ctcr_id>
16140

> <supplier_cmpd_id>
HY-N0038

> <smiles>
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)-Alantolactone,"Alant camphor","Inula camphor",HY-N0038,Alantolactone,Alantolactone}

> <pdid>
PD001968

> <targets>
{Apoptosis,STAT,TGF-beta/Smad}

> <classes>
{Apoptosis,JAK/STAT Signaling,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 77 84  0  0  1  0            999 V2000
    2.5901    3.0041    0.0000 C   0  0  1  0  0  0
    3.8892    3.7541    0.0000 C   0  0  1  0  0  0
    3.8893    5.2541    0.0000 C   0  0  2  0  0  0
    2.5903    6.0042    0.0000 C   0  0  1  0  0  0
    1.2912    5.2542    0.0000 C   0  0  2  0  0  0
    1.2911    3.7542    0.0000 O   0  0
   -0.0070    6.0073    0.0000 C   0  0
   -1.3081    5.2609    0.0000 O   0  0
    2.5903    7.5042    0.0000 O   0  0
    5.1883    6.0041    0.0000 O   0  0
    4.7552    3.2541    0.0000 O   0  0
    2.5931    1.5032    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    5.1869    2.5091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7980   -1.4850    0.0000 C   0  0
    7.8010   -2.9850    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6088    1.0136    0.0000 C   0  0
   -7.4983    2.2214    0.0000 C   0  0
   -6.6244    3.4406    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -7.1015    4.8610    0.0000 C   0  0  2  0  0  0
   -8.0944    3.7366    0.0000 C   0  0
   -6.1103    5.9879    0.0000 C   0  0
   -4.6386    5.6940    0.0000 C   0  0
   -3.6474    6.8210    0.0000 C   0  0
   -2.1757    6.5270    0.0000 C   0  0
   -1.1850    7.6534    0.0000 C   0  0
   -1.8553    5.5797    0.0000 C   0  0
   -8.5724    5.1592    0.0000 O   0  0
   -9.0504    6.5819    0.0000 C   0  0  1  0  0  0
  -10.5201    6.8822    0.0000 C   0  0  1  0  0  0
  -10.9949    8.3051    0.0000 C   0  0  2  0  0  0
  -10.0001    9.4277    0.0000 C   0  0  1  0  0  0
   -8.5305    9.1275    0.0000 C   0  0  2  0  0  0
   -8.0556    7.7047    0.0000 O   0  0
   -7.5374   10.2529    0.0000 C   0  0
   -8.0146   11.6758    0.0000 O   0  0
   -7.0215   12.8012    0.0000 C   0  0  1  0  0  0
   -7.4964   14.2241    0.0000 C   0  0  1  0  0  0
   -6.5016   15.3467    0.0000 C   0  0  2  0  0  0
   -5.0319   15.0466    0.0000 C   0  0  1  0  0  0
   -4.5570   13.6237    0.0000 C   0  0  2  0  0  0
   -5.5518   12.5011    0.0000 O   0  0
   -3.0859   13.3265    0.0000 C   0  0
   -2.0928   14.4506    0.0000 O   0  0
   -4.0371   16.1693    0.0000 O   0  0
   -6.9765   16.7696    0.0000 O   0  0
   -8.9660   14.5243    0.0000 O   0  0
  -10.4750   10.8506    0.0000 O   0  0
  -12.4646    8.6053    0.0000 O   0  0
  -11.5149    5.7596    0.0000 O   0  0
   -5.2920    0.5046    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 21 22  1  0
 14 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  6
 39 38  1  1
 39 35  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 27  1  0
 42 34  1  0
 40 43  1  6
 38 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 44 52  1  0
 53 52  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 57 59  1  1
 59 60  1  0
 61 60  1  1
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 61  1  0
 65 67  1  1
 67 68  1  0
 64 69  1  6
 63 70  1  1
 62 71  1  6
 56 72  1  6
 55 73  1  1
 54 74  1  6
 35 75  1  1
 34 76  1  6
 27 77  1  6
M  END
> <name>
CCI_2022

> <id>
32414

> <plate>
HYCPK24643

> <well>
C16

> <supplier_cmpd_name>
Ginsenoside Rb1

> <ctcr_id>
11891

> <supplier_cmpd_id>
HY-N0039

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@@H]([C@H]3[C@@H](C[C@H]21)O)[C@](C)(CCC=C(C)C)O[C@H]1[C@@H]([C@H
]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside rb1","Gynosaponin C",41753-43-9,41753439,ginsenoside-Rb1,ginsenosideRb1,"Sanchinoside E1","Panax saponin E","Arasaponin E1","Pseudoginsenoside D","Gypenoside III","Panaxsaponin E",UNII-7
413S0WMH6,UNII7413S0WMH6,"(20S)-ginsenoside Rb1","(20S)ginsenoside Rb1",CHEMBL501515,"GRb 1",CHEBI:6,T2822,"Ginsenoside Rb1"}

> <pdid>
PD012060

> <targets>
{Autophagy,IRAK,Mitophagy,(Na,K)-ATPase,NF-¦ÊB,HSV,Na+/K+ ATPase,NF-ºB}

> <classes>
{Autophagy,Immunology/Inflammation,Membrane Transporter/Ion Channel,NF-¦ÊB,Anti-infection,NF-ºB}

> <pubchem_cids>
{9898279}

$$$$
CCI_2022
  SciTegic11012413012D

 86 94  0  0  0  0            999 V2000
   -3.2249    7.9463    0.0000 C   0  0
   -2.2342    6.8201    0.0000 C   0  0
   -2.7135    5.3979    0.0000 C   0  0
   -1.7222    4.2710    0.0000 C   0  0
   -0.2505    4.5651    0.0000 C   0  0
    0.7408    3.4383    0.0000 C   0  0
    1.2191    4.8600    0.0000 C   0  0
    0.2639    2.0178    0.0000 C   0  0
   -1.1687    1.5733    0.0000 C   0  0
   -1.1886    0.0734    0.0000 C   0  0
    0.2313   -0.3914    0.0000 C   0  0
    1.1367    0.8045    0.0000 C   0  0
    2.6251    0.6184    0.0000 C   0  0
    3.2081   -0.7636    0.0000 C   0  0
    2.3028   -1.9596    0.0000 C   0  0
    0.8144   -1.7735    0.0000 C   0  0
   -0.0910   -2.9694    0.0000 C   0  0
    0.4921   -4.3515    0.0000 C   0  0
    1.9805   -4.5376    0.0000 C   0  0
    2.8858   -3.3416    0.0000 C   0  0
    4.3742   -3.5277    0.0000 C   0  0
    4.9573   -4.9098    0.0000 C   0  0
    4.0519   -6.1057    0.0000 C   0  0
    2.5635   -5.9196    0.0000 C   0  0
    1.0799   -5.6985    0.0000 C   0  0
    3.1789   -7.2876    0.0000 C   0  0
    4.6381   -7.4873    0.0000 O   0  0
    6.1276   -7.6714    0.0000 C   0  0
    6.7155   -9.0514    0.0000 C   0  0
    8.2046   -9.2324    0.0000 C   0  0
    9.1058   -8.0333    0.0000 C   0  0
    8.5180   -6.6533    0.0000 C   0  0
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    9.4173   -5.4517    0.0000 C   0  0
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   10.5949   -8.2142    0.0000 O   0  0
    8.7924  -10.6124    0.0000 O   0  0
    5.8163  -10.2531    0.0000 O   0  0
    6.4065  -11.6330    0.0000 C   0  0
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    6.1022  -14.2132    0.0000 C   0  0
    7.5918  -14.3890    0.0000 C   0  0
    8.4889  -13.1868    0.0000 C   0  0
    7.8962  -11.8088    0.0000 O   0  0
    9.9797  -13.3595    0.0000 C   0  0
   10.8750  -12.1560    0.0000 O   0  0
    8.1845  -15.7669    0.0000 O   0  0
    5.2051  -15.4155    0.0000 O   0  0
    4.0187  -12.6626    0.0000 O   0  0
    3.1229  -13.8668    0.0000 C   0  0
    1.6326  -13.6963    0.0000 C   0  0
    0.7398  -14.9017    0.0000 C   0  0
    1.3372  -16.2776    0.0000 C   0  0
    2.8275  -16.4481    0.0000 C   0  0
    3.7203  -15.2427    0.0000 O   0  0
    0.4444  -17.4829    0.0000 O   0  0
   -0.7505  -14.7311    0.0000 O   0  0
    1.0351  -12.3205    0.0000 O   0  0
    3.7912   -2.1457    0.0000 C   0  0
   -0.6740   -1.5874    0.0000 C   0  0
    3.5305    1.8144    0.0000 O   0  0
    1.6950   -0.7193    0.0000 C   0  0
    2.2117    3.7368    0.0000 O   0  0
    2.6895    5.1595    0.0000 C   0  0
    1.6991    6.2861    0.0000 C   0  0
    2.1795    7.7071    0.0000 C   0  0
    3.6503    8.0016    0.0000 C   0  0
    4.6407    6.8751    0.0000 C   0  0
    4.1604    5.4541    0.0000 O   0  0
    6.1130    7.1667    0.0000 C   0  0
    7.1024    6.0382    0.0000 O   0  0
    8.5746    6.3298    0.0000 C   0  0
    9.5651    5.2033    0.0000 C   0  0
   11.0359    5.4977    0.0000 C   0  0
   11.5163    6.9187    0.0000 C   0  0
   10.5259    8.0453    0.0000 C   0  0
    9.0551    7.7508    0.0000 O   0  0
   11.0036    9.4680    0.0000 C   0  0
   10.0116   10.5932    0.0000 O   0  0
   12.9871    7.2132    0.0000 O   0  0
   12.0263    4.3712    0.0000 O   0  0
    9.0847    3.7823    0.0000 O   0  0
    4.1307    9.4226    0.0000 O   0  0
    1.1891    8.8336    0.0000 O   0  0
    0.2283    5.9917    0.0000 O   0  0
   -0.7636    7.1155    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
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 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
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 39 40  1  0
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 45 46  1  0
 42 47  1  0
 41 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 53 56  1  0
 52 57  1  0
 51 58  1  0
 20 59  1  0
 16 60  1  0
 13 61  1  0
 11 62  1  0
  6 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 64  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 76 78  1  0
 78 79  1  0
 75 80  1  0
 74 81  1  0
 73 82  1  0
 67 83  1  0
 66 84  1  0
 65 85  1  0
  2 86  1  0
M  END
> <name>
CCI_2022

> <id>
32415

> <plate>
HYCPK24646

> <well>
F16

> <supplier_cmpd_name>
Ginsenoside Rb2

> <ctcr_id>
12914

> <supplier_cmpd_id>
HY-N0040

> <smiles>
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Notoginsenoside Fa",88100-04-3,88100043,HY-N2530,HYN2530,AKOS030530157,CS-0022801,CS0022801,FT-0775885,FT0775885,T3S1589,T3919,T3918,"Ginsenoside Rb2","Ginsenoside Rb3"}

> <pdid>
PD162530

> <targets>
{Others,Endogenous Metabolite,GPR120,Influenza Virus}

> <classes>
{Neuroscience,Anti-infection,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75054973}

$$$$
CCI_2022
  SciTegic11012413012D

 66 72  0  0  1  0            999 V2000
   -1.3065   -3.7452    0.0000 C   0  0  1  0  0  0
   -1.3065   -5.2452    0.0000 C   0  0  1  0  0  0
   -2.6055   -5.9953    0.0000 C   0  0  1  0  0  0
   -3.9046   -5.2453    0.0000 C   0  0  2  0  0  0
   -3.9047   -3.7453    0.0000 C   0  0  1  0  0  0
   -2.6056   -2.9953    0.0000 O   0  0
   -5.2037   -2.9954    0.0000 C   0  0
   -5.2036   -5.9954    0.0000 O   0  0
   -2.6055   -7.4953    0.0000 O   0  0
   -0.4405   -5.7452    0.0000 O   0  0
   -0.0053   -2.9973    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    0.4206   -5.7465    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    5.1839   -7.5107    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    3.8976   -0.7537    0.0000 C   0  0  2  0  0  0
    3.9019    0.7463    0.0000 C   0  0  1  0  0  0
    2.6050    1.5000    0.0000 C   0  0
    2.6093    3.0000    0.0000 C   0  0  2  0  0  0
    3.9104    3.7463    0.0000 C   0  0
    5.2073    2.9926    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0  2  0  0  0
    6.4999    0.7389    0.0000 C   0  0  2  0  0  0
    6.4957   -0.7611    0.0000 C   0  0  1  0  0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.7926   -1.5148    0.0000 C   0  0  2  0  0  0
    8.0735   -2.9822    0.0000 C   0  0
    9.5637   -3.1528    0.0000 C   0  0
   10.1865   -1.7882    0.0000 C   0  0  1  0  0  0
    9.0937   -0.7685    0.0000 C   0  0  1  0  0  0
    9.0980    0.7315    0.0000 C   0  0  1  0  0  0
    7.8011    1.4852    0.0000 C   0  0
   10.3992    1.4778    0.0000 O   0  0
   11.6560   -1.4954    0.0000 C   0  0  2  0  0  0
   11.1747   -2.9160    0.0000 C   0  0
   12.1404   -0.0749    0.0000 C   0  0
   11.1532    1.0555    0.0000 C   0  0
   11.6377    2.4760    0.0000 C   0  0
   10.6504    3.6065    0.0000 C   0  0
   11.1346    5.0262    0.0000 C   0  0
    9.6693    3.4131    0.0000 C   0  0
   12.6466   -2.6229    0.0000 O   0  0
   14.1185   -2.3297    0.0000 C   0  0  1  0  0  0
   15.1102   -3.4551    0.0000 C   0  0  1  0  0  0
   16.5807   -3.1591    0.0000 C   0  0  2  0  0  0
   17.0596   -1.7376    0.0000 C   0  0  1  0  0  0
   16.0680   -0.6122    0.0000 C   0  0  2  0  0  0
   14.5975   -0.9082    0.0000 O   0  0
   16.5501    0.8091    0.0000 C   0  0
   18.0210    1.1031    0.0000 O   0  0
   18.5301   -1.4416    0.0000 O   0  0
   17.5723   -4.2846    0.0000 O   0  0
   14.6313   -4.8767    0.0000 O   0  0
    6.9768   -2.0932    0.0000 C   0  0
    6.4928   -1.7611    0.0000 C   0  0
    6.5042    2.2389    0.0000 C   0  0
    1.3124    3.7537    0.0000 O   0  0
    2.6361    0.0003    0.0000 C   0  0
    1.3261    2.2840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  1
  3  9  1  6
  2 10  1  6
  1 11  1  1
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
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 29 24  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 31 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  1
 37 36  1  6
 37 33  1  0
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 30 39  1  1
 38 40  1  1
 36 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 46 48  1  0
 41 49  1  0
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  6
 56 57  1  0
 53 58  1  1
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 51 60  1  1
 33 61  1  6
 31 62  1  1
 29 63  1  1
 26 64  1  1
 25 65  1  0
 25 66  1  0
M  END
> <name>
CCI_2022

> <id>
32416

> <plate>
HYCPK24644

> <well>
D20

> <supplier_cmpd_name>
Ginsenoside Re

> <ctcr_id>
11892

> <supplier_cmpd_id>
HY-N0044

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@@](C1)([C@@]1(CC[C@@H]([C@H]1[C@@H](C2)O)[C@](C)(CCC=C(C)C)O[C@H]1[C@@H
]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Ginsenoside Re","Ginsenoside B2",52286-59-6,52286596,ginsenoside-Re,ginsenosideRe,"Panaxoside RE",UNII-46F3R0BL3I,UNII46F3R0BL3I,"Chikusetsusaponin IVc",51542-56-4,51542564,"NSC 308877",46F3R0BL3I,C
HEMBL510095,CHEBI:77148,MFCD00133369,NSC-308877,NSC308877,"EINECS 257-814-6","EINECS 2578146",(20S)-ginsenoside,(20S)ginsenoside,T2872}

> <pdid>
PD018664

> <targets>
{Amyloid-¦Â,JNK,NF-¦ÊB,Amyloid-²,Endogenous Metabolite,NF-ºB}

> <classes>
{MAPK,Neuroscience,NF-¦ÊB,MAPK/ERK Pathway,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{441921}

$$$$
CCI_2022
  SciTegic11012413012D

 61 69  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0398   -1.4343    0.0000 O   0  0
  -14.9245   -0.2219    0.0000 C   0  0
  -16.4163   -0.3787    0.0000 C   0  0
  -17.2980    0.8349    0.0000 C   0  0
  -16.6879    2.2052    0.0000 C   0  0
  -15.1962    2.3620    0.0000 C   0  0
  -14.3145    1.1485    0.0000 O   0  0
  -14.5829    3.7318    0.0000 C   0  0
  -13.0909    3.8866    0.0000 O   0  0
  -17.5676    3.4212    0.0000 O   0  0
  -16.9553    4.7914    0.0000 C   0  0
  -17.8327    6.0080    0.0000 C   0  0
  -17.2179    7.3762    0.0000 C   0  0
  -15.7256    7.5279    0.0000 C   0  0
  -14.8481    6.3114    0.0000 C   0  0
  -15.4629    4.9431    0.0000 O   0  0
  -13.3558    6.4630    0.0000 C   0  0
  -15.1108    8.8961    0.0000 O   0  0
  -18.0954    8.5928    0.0000 O   0  0
  -19.3250    5.8564    0.0000 O   0  0
  -18.7898    0.6780    0.0000 O   0  0
  -17.0296   -1.7485    0.0000 O   0  0
  -18.5224   -1.9032    0.0000 C   0  0
  -19.1374   -3.2714    0.0000 C   0  0
  -20.6297   -3.4230    0.0000 C   0  0
  -21.5072   -2.2064    0.0000 C   0  0
  -20.8923   -0.8382    0.0000 C   0  0
  -19.4000   -0.6866    0.0000 O   0  0
  -21.7698    0.3784    0.0000 C   0  0
  -22.9995   -2.3580    0.0000 O   0  0
  -21.2446   -4.7912    0.0000 O   0  0
  -18.2600   -4.4880    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 36 44  1  0
 28 45  1  0
 27 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 49 55  1  0
 48 56  1  0
 20 57  1  0
 12 58  1  0
  6 59  1  0
  5 60  1  0
 60 61  1  0
 61  2  1  0
M  END
> <name>
CCI_2022

> <id>
32417

> <plate>
HYCPK24644

> <well>
D22

> <supplier_cmpd_name>
Polyphyllin I

> <ctcr_id>
7827

> <supplier_cmpd_id>
HY-N0047

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

> <pd_targets>
{CXCR3,SLCO1B3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Chemokine receptor","SLC21
/SLCO family of organic anion transporting polypeptides","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Chemokine receptors","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Peptide ligand-binding receptors","Recycling of bile acids and salts","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{905760,19057-60-4,19057604,CHEMBL4303704,SW222232-1,SW2222321,BRD-K37723606-001-01-5,BRDK37723606001015,T3895,T6473,S2379,"Polyphyllin I",Dioscin}

> <pdid>
PD012045

> <targets>
{Akt,Apoptosis,Autophagy,JNK,mTOR,PDK-1}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR}

> <pubchem_cids>
{129010051}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22  5  2  0
 22 10  1  0
M  END
> <name>
CCI_2022

> <id>
32418

> <plate>
HYCPK24637

> <well>
G7

> <supplier_cmpd_name>
Nuciferine

> <ctcr_id>
8136

> <supplier_cmpd_id>
HY-N0049

> <smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccccc4c(c1OC)c23

> <pd_targets>
{DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nuciferine,475-83-2,475832,Nuciferin,"Sanjoinine E",l-Nuciferine,lNuciferine,(-)-Nucipherine,()Nucipherine,"(R)-1,2-Dimethoxyaporphine","(R)1,2Dimethoxyaporphine",UNII-W26UEB90B7,UNIIW26UEB90B7,(-)-n
uciferine,()nuciferine,"(R)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline","(R)1,2dimethoxy6methyl5,6,6a,7tetrahydro4Hdibenzo(de,g)quinoline",W26UEB90B7,"Lotus Leaf Extract",l-5
,l5,T3369,NSC785145}

> <pdid>
PD056568

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{10146}

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 14  1  1  0
 14  6  1  0
M  END
> <name>
CCI_2022

> <id>
32419

> <plate>
HYCPK24645

> <well>
K3

> <supplier_cmpd_name>
Psoralen

> <ctcr_id>
11157

> <supplier_cmpd_id>
HY-N0053

> <smiles>
c1cc(=O)oc2cc3c(cco3)cc12

> <pd_targets>
{CYP2C19,CYP2A6,ACHE,NFKB1,CYP2C9,MAOA,KDM4E,LEF,CYP3A4,HSD17B10,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Cytochrome P450",Hydrolase,Oxidoreductase,Eraser,Protease,"Cytochrome P450 family 2","Lysine demethylase","Metallo protease","Cytochrome P450 
family 3","Cytochrome P450 family 2C","Cytochrome P450 family 2A","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 2C19"
,"Cytochrome P450 2A6","Cytochrome P450 2C9","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Acetylcholine turnover","Catecholamine turnover","Chromatin modifying enzymes","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Biological oxidations","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease","Metabolism of amino acids and derivatives","Phase I - Fun
ctionalization of compounds","Phospholipid metabolism","Signaling by Interleukins","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain 
amino acid catabolism","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Interleukin-1 family signaling","Amine Oxidase reactions","Uptake and function of anthrax toxi
ns","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Synthesis of PC","Interleukin-1 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","CY
P2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{}

> <synonyms>
{Psoralen,66-97-7,66977,Ficusin,"7H-Furo(3,2-g)chromen-7-one","7HFuro(3,2g)chromen7one",Furocoumarin,Psoralene,"7H-Furo(3,2-g)(1)benzopyran-7-one","7HFuro(3,2g)(1)benzopyran7one",Psorline-P,PsorlineP,
"furo(3,2-g)chromen-7-one","furo(3,2g)chromen7one","6,7-Furanocoumarin","6,7Furanocoumarin","Furo(3,2-g)coumarin","Furo(3,2g)coumarin","Furo(2',3',7,6)coumarin","Furo(3,2-g)-coumarin",F,T2942}

> <pdid>
PD012057

> <targets>
{DNA/RNA Synthesis,Apoptosis,HIV,Influenza Virus}

> <classes>
{DNA Damage/DNA Repair,Anti-infection,Apoptosis}

> <pubchem_cids>
{6199}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
M  END
> <name>
CCI_2022

> <id>
32420

> <plate>
HYCPK24638

> <well>
A13

> <supplier_cmpd_name>
Osthole

> <ctcr_id>
6729

> <supplier_cmpd_id>
HY-N0054

> <smiles>
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C

> <pd_targets>
{ALDH1A1,ALOX5,FTL,CYP3A4,PTGS1,TRPV3,GABRA1,GABRB2,GABRG2,ABCB1,PTGS2,XPO1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Transporter,Oxidoreductase,"Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel","Primary active transporter","Cytochrome P450 family 3"
,"Transient receptor potential channel","GABA-A receptor","ATP-binding cassette","Cytochrome P450 family 3A","ABCB subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"Other protein targets","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","Nuclear export proteins",Li
poxygenases,"CYP3 family",Cyclooxygenase,"Transient Receptor Potential channels","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Transport of small molecules","Cell Cycle","Biological oxidations","Metabolism of lipids","Membrane Trafficking","Ion channel transport","Abacavir transport a
nd metabolism",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Fatty acid metabolism","Stimuli-sen
sing channels","Abacavir transmembrane transport","M Phase","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Arachidonic
 acid metabolism","TRP channels","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","
Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Osthole,Osthol,484-12-8,484128,Ostol,Ostole,7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one,7methoxy8(3methylbut2en1yl)2Hchromen2one,7-Methoxy-8-isopentenylcoumarin,7Methoxy8isopentenylcoumarin,
"2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-","2H1Benzopyran2one, 7methoxy8(3methyl2butenyl)",7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one,7methoxy8(3methylbut2enyl)chromen2one,"NSC 3186
8",8-(3-Meth,8(3Meth,T2848,S2337,1504165,OSTHOL}

> <pdid>
PD010781

> <targets>
{Apoptosis,HBV,Histamine Receptor,Parasite}

> <classes>
{Anti-infection,Apoptosis,GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{10228}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  1
  4 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
CCI_2022

> <id>
32421

> <plate>
HYCPK24643

> <well>
C20

> <supplier_cmpd_name>
Chlorogenic acid

> <ctcr_id>
3271

> <supplier_cmpd_id>
HY-N0055

> <smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

> <pd_targets>
{AMPC,PTPN1,POL,AKR1B1,PTPN2,APP,AKR1B10,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Hydrolase,Phosphatase,Oxidoreductase,Eraser,"Protein Phosphatase","Histone deacetylase","Tyrosine protein phosphatase","HDAC class I"}

> <pathway_chembl>
{Enzymes,Phosphatases,"1.-.-.- Oxidoreductases","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System","RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Innate Immune System","Metabolism of vitam
ins and cofactors","Generic Transcription Pathway","Metabolism of steroids","Interferon Signaling","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Transcriptional Regulation by MEC
P2","Metabolism of steroid hormones","Interferon gamma signaling","Toll Like Receptor 5 (TLR5) Cascade","Retinoid metabolism and transport","MECP2 regulates neuronal receptors and channels","Pregnenol
one biosynthesis","Regulation of IFNG signaling","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{SLC37A4}

> <broad_moa>
{antioxidant}

> <synonyms>
{"CHLOROGENIC ACID",327-97-9,327979,"3-(3,4-Dihydroxycinnamoyl)quinic acid","3(3,4Dihydroxycinnamoyl)quinic acid","3-O-Caffeoylquinic acid","3OCaffeoylquinic acid",Heriguard,"3-Caffeoylquinic acid","3
Caffeoylquinic acid",Chlorogenate,"Hlorogenic acid","Caffeoyl quinic acid",NSC-407296,NSC407296,"Caffetannic acid",UNII-318ADP12RI,UNII318ADP12RI,5-O-(3,5O(3,T2805,T6S1538,210800,"Chlorogenic Acid","N
eochlorogenic acid"}

> <pdid>
PD002138

> <targets>
{Bacterial,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Influenza Virus,Reactive Oxygen Species}

> <classes>
{antioxidant,free radical scavenger,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1794427}

$$$$
CCI_2022
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -2.5993    1.4590    0.0000 O   0  0
   -1.2998    3.7084    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <name>
CCI_2022

> <id>
32422

> <plate>
HYCPK24645

> <well>
I21

> <supplier_cmpd_name>
3,4-Dicaffeoylquinic acid

> <ctcr_id>
16207

> <supplier_cmpd_id>
HY-N0057

> <smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4-Di-O-caffeoylquinic acid","Isochlorogenic acid B",HY-N0057,"3,4-Dicaffeoylquinic acid","3,4-Dicaffeoylquinic acid"}

> <pdid>
PD012055

> <targets>
{Apoptosis,Endogenous Metabolite,Glucosidase,Influenza Virus}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
32423

> <plate>
HYCPK24639

> <well>
E21

> <supplier_cmpd_name>
Ferulic acid

> <ctcr_id>
3339

> <supplier_cmpd_id>
HY-N0060

> <smiles>
COc1cc(\C=C\C(O)=O)ccc1O

> <pd_targets>
{MTCA1,CA9,CA13,CA3,CA1,MTCA2,CA12,KDM4E,CA14,CA7,CA5B,CA4,CA2,CA6,ALOX15,XDH,CA5A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Lyase,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Chromatin modifying enzymes","Eicosanoid turnover","1.-.-.- Oxidoreductases","1.14.11.- Histone demethylases",Lipoxygenases}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Transport of small molecules","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immun
e system","O2/CO2 exchange in erythrocytes","Metabolism of lipids","Metabolism of nucleotides","Cellular response to hypoxia","Signaling by Interleukins","Erythrocytes take up carbon dioxide and relea
se oxygen","Biosynthesis of specialized proresolving mediators (SPMs)","Nucleobase catabolism","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthes
is of DPA-derived SPMs","Purine catabolism","Interleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis 
of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9}

> <broad_moa>
{antioxidant}

> <synonyms>
{"trans-Ferulic Acid","transFerulic Acid",1135-24-6,1135246,"4-Hydroxy-3-methoxycinnamic acid","4Hydroxy3methoxycinnamic acid",537-98-4,537984,"trans-4-Hydroxy-3-methoxycinnamic acid","trans4Hydroxy3m
ethoxycinnamic acid","3-(4-Hydroxy-3-methoxyphenyl)acrylic acid","3(4Hydroxy3methoxyphenyl)acrylic acid",ferulate,"(E)-Ferulic acid","(E)Ferulic acid","Coniferic acid",3-(4-Hydroxy-3-meth,3(4Hydroxy3m
eth,T2215,1501017,"Ferulic Acid","FERULIC ACID"}

> <pdid>
PD001909

> <targets>
{Endogenous Metabolite,FGFR,Bcl-2 Family,Ferroptosis,²-catenin}

> <classes>
{antineoplastic,choleretic,food preservative,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK,Apoptosis,Stem Cell/Wnt}

> <pubchem_cids>
{445858}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 O   0  0
   -2.6109    7.4988    0.0000 Na  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
32424

> <plate>
HYCPK24643

> <well>
E4

> <supplier_cmpd_name>
Ferulic acid (sodium)

> <ctcr_id>
16166

> <supplier_cmpd_id>
HY-N0060A

> <smiles>
COc1cc(\C=C\C(=O)O[Na])ccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Coniferic acid (sodium)",HY-N0060A,"Ferulic acid (sodium)","Ferulic acid (sodium)"}

> <pdid>
PD012054

> <targets>
{Endogenous Metabolite,FGFR,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
32425

> <plate>
HYCPK24646

> <well>
A21

> <supplier_cmpd_name>
(E)-Ferulic acid

> <ctcr_id>
3339

> <supplier_cmpd_id>
HY-N0060B

> <smiles>
COc1cc(\C=C\C(O)=O)ccc1O

> <pd_targets>
{MTCA1,CA9,CA13,CA3,CA1,MTCA2,CA12,KDM4E,CA14,CA7,CA5B,CA4,CA2,CA6,ALOX15,XDH,CA5A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Lyase,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Chromatin modifying enzymes","Eicosanoid turnover","1.-.-.- Oxidoreductases","1.14.11.- Histone demethylases",Lipoxygenases}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Transport of small molecules","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immun
e system","O2/CO2 exchange in erythrocytes","Metabolism of lipids","Metabolism of nucleotides","Cellular response to hypoxia","Signaling by Interleukins","Erythrocytes take up carbon dioxide and relea
se oxygen","Biosynthesis of specialized proresolving mediators (SPMs)","Nucleobase catabolism","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthes
is of DPA-derived SPMs","Purine catabolism","Interleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis 
of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9}

> <broad_moa>
{antioxidant}

> <synonyms>
{"trans-Ferulic Acid","transFerulic Acid",1135-24-6,1135246,"4-Hydroxy-3-methoxycinnamic acid","4Hydroxy3methoxycinnamic acid",537-98-4,537984,"trans-4-Hydroxy-3-methoxycinnamic acid","trans4Hydroxy3m
ethoxycinnamic acid","3-(4-Hydroxy-3-methoxyphenyl)acrylic acid","3(4Hydroxy3methoxyphenyl)acrylic acid",ferulate,"(E)-Ferulic acid","(E)Ferulic acid","Coniferic acid",3-(4-Hydroxy-3-meth,3(4Hydroxy3m
eth,T2215,1501017,"Ferulic Acid","FERULIC ACID"}

> <pdid>
PD001909

> <targets>
{Endogenous Metabolite,FGFR,Bcl-2 Family,Ferroptosis,²-catenin}

> <classes>
{antineoplastic,choleretic,food preservative,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK,Apoptosis,Stem Cell/Wnt}

> <pubchem_cids>
{445858}

$$$$
CCI_2022
  SciTegic11012413012D

 78 88  0  0  1  0            999 V2000
  -10.0764    1.2670    0.0000 O   0  0
   -8.7700    0.5300    0.0000 C   0  0
   -8.7500   -0.9500    0.0000 C   0  0
  -10.0311   -1.7302    0.0000 O   0  0
   -7.4200   -1.6600    0.0000 C   0  0
   -6.1700   -0.9100    0.0000 C   0  0
   -6.1900    0.5600    0.0000 C   0  0
   -4.9600    1.3200    0.0000 C   0  0
   -4.9600    2.7900    0.0000 C   0  0
   -6.2600    3.2900    0.0000 C   0  0
   -6.3683    4.2841    0.0000 O   0  0
   -7.4700    2.4900    0.0000 O   0  0
   -7.4900    1.2800    0.0000 C   0  0
   -3.7300    3.5000    0.0000 C   0  0
   -2.5000    2.7900    0.0000 C   0  0
   -1.2010    3.5401    0.0000 O   0  0
   -2.5000    1.3200    0.0000 C   0  0
   -1.2056    0.5620    0.0000 O   0  0
   -3.7300    0.6300    0.0000 C   0  0
   -3.8000   -0.6700    0.0000 O   0  0
   -4.7900   -1.2600    0.0000 C   0  0
   -4.5740   -2.7444    0.0000 O   0  0
   -3.7300    4.9200    0.0000 C   0  0
   -4.9800    5.6500    0.0000 C   0  0
   -5.8473    5.1522    0.0000 O   0  0
   -4.9800    7.1200    0.0000 C   0  0
   -6.2831    7.8629    0.0000 O   0  0
   -3.7300    7.8600    0.0000 C   0  0
   -3.7378    9.3600    0.0000 O   0  0
   -2.4500    7.1200    0.0000 C   0  0
   -2.4500    5.6500    0.0000 C   0  0
   -0.6500    5.0500    0.0000 C   0  0
   -0.6193    3.5503    0.0000 O   0  0
    1.3000    5.7900    0.0000 O   0  0
    3.0200    5.1300    0.0000 C   0  0
    3.2600    3.4100    0.0000 C   0  0  1  0  0  0
    4.7500    3.4100    0.0000 O   0  0
    5.5100    2.1700    0.0000 C   0  0
    7.0099    2.1831    0.0000 O   0  0
    4.7500    0.8800    0.0000 C   0  0  2  0  0  0
    6.0000    0.2000    0.0000 O   0  0
    6.9800   -1.4500    0.0000 C   0  0
    8.4732   -1.5925    0.0000 O   0  0
    5.7900   -2.7900    0.0000 C   0  0
    7.2300   -2.7900    0.0000 C   0  0
    7.9100   -4.0100    0.0000 C   0  0
    9.4099   -3.9973    0.0000 O   0  0
    7.2300   -5.2800    0.0000 C   0  0
    8.0007   -6.5669    0.0000 O   0  0
    5.7900   -5.2800    0.0000 C   0  0
    5.0240   -6.5697    0.0000 O   0  0
    5.0000   -3.8300    0.0000 C   0  0
    2.0400   -3.8600    0.0000 C   0  0
    1.3300   -5.1100    0.0000 C   0  0
    2.0846   -6.4064    0.0000 O   0  0
   -0.1000   -5.1100    0.0000 C   0  0
   -0.8546   -6.4064    0.0000 O   0  0
   -0.8100   -3.8600    0.0000 C   0  0
   -2.3100   -3.8548    0.0000 O   0  0
   -0.1000   -2.6300    0.0000 C   0  0
    1.3300   -2.6300    0.0000 C   0  0
    0.5200   -1.1100    0.0000 C   0  0
   -0.9763   -1.0043    0.0000 O   0  0
    1.4400    0.1500    0.0000 O   0  0
    3.2600    0.8800    0.0000 C   0  0  1  0  0  0
    2.5200    2.1700    0.0000 C   0  0  2  0  0  0
    0.7800    2.0800    0.0000 O   0  0
   -4.5100   -3.9300    0.0000 C   0  0
   -3.9606   -5.3258    0.0000 O   0  0
   -6.1200   -3.7700    0.0000 C   0  0
   -6.0500   -5.2100    0.0000 C   0  0
   -7.2800   -6.0000    0.0000 C   0  0
   -7.2373   -7.4994    0.0000 O   0  0
   -8.5200   -5.3000    0.0000 C   0  0
   -9.7994   -6.0831    0.0000 O   0  0
   -8.5800   -3.8600    0.0000 C   0  0
   -9.9055   -3.1579    0.0000 O   0  0
   -7.3700   -3.1100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13  7  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19  8  1  0
 19 20  1  0
 20 21  1  0
 21  6  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 23  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 44  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 53  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 65 64  1  1
 65 40  1  0
 65 66  1  0
 66 36  1  0
 66 67  1  6
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 72 74  2  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 76 78  2  0
 78  5  1  0
 78 70  1  0
M  END
> <name>
CCI_2022

> <id>
32426

> <plate>
HYCPK24636

> <well>
I8

> <supplier_cmpd_name>
Punicalagin

> <ctcr_id>
13777

> <supplier_cmpd_id>
HY-N0063

> <smiles>
Oc1c(O)c8c3c2c4c(C(=O)Oc12)c(c(O)c(O)c4OC3=O)c5c(O)c(O)c(O)cc5C(=O)OC[C@H]%10OC(O)[C@@H]%11OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)O[C@H]%11[C@@H]%10OC(=O)c9cc(O)c(O)c(O)c89

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Punicalagin,65995-63-3,65995633,"Punicalagin, Technical grade",MFCD09838017,C48H28O30,"Punicalagin (A + B mixture)","Punicalagin, analytical standard",CHEBI:167695,AKOS037514808,V1526,"Punicalagin, >
=98 (HPLC), from pomegranate",995P633,Q-100754,Q100754,T3921}

> <pdid>
PD118821

> <targets>
{Others,HBV,SARS-CoV}

> <classes>
{PI3K/Akt/Mtor Signaling,Anti-infection}

> <pubchem_cids>
{44584733}

$$$$
CCI_2022
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0  1  0  0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  1
 26 28  1  0
 28  9  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  6
M  END
> <name>
CCI_2022

> <id>
32427

> <plate>
HYCPK24645

> <well>
O9

> <supplier_cmpd_name>
Solasodine

> <ctcr_id>
6384

> <supplier_cmpd_id>
HY-N0068

> <smiles>
C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4C5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C

> <pd_targets>
{}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{solasodine,Spectrum_000593,Spectrum000593,Spectrum-000593,"Spectrum 000593",Spectrum2_000347,Spectrum2000347,Spectrum2-000347,"Spectrum2 000347",Spectrum3_000099,Spectrum3000099,Spectrum3-000099,"Spe
ctrum3 000099",Spectrum4_001381,Spectrum4001381,Spectrum4-001381,"Spectrum4 001381",Spectrum5_000082,Spectrum5000082,Spectrum5-000082,"Spectrum5 000082",BSPBio_001658,BSPBio001658,BSPBio-001658,"BSPBi
o 001658",KBioGR_001702,KBioGR001702,KBioGR-001702,"KBioGR 001702",KBioSS_001073,KBioSS001073,KBioSS-001073,"KBioSS 001073",SPECTRUM100537,SPBio_000413,SPBio000413,SPBio-000413,"SPBio 000413",KBio2_00
1073,KBio2001073,KBio2-001073,"KBio2 001073",KBio2_003641,KBio2003641,KBio2-003641,"KBio2 003641",KBio2_006209,KBio2006209,KBio2-006209,"KBio2 006209",KBio3_000758,KBio3000758,KBio3-000758,"KBio3 0007
58",HMS1922N08,CCG-40018,CCG40018,SDCCGM,T4036,100537,Solasodine,SOLASODINE}

> <pdid>
PD002275

> <targets>
{Apoptosis,E1/E2/E3 Enzyme,Fungal,MDM-2/p53}

> <classes>
{antineoplastic,antiinflammatory,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6710642}

$$$$
CCI_2022
  SciTegic11012413012D

 61 69  0  0  1  0            999 V2000
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8416    6.3501    0.0000 O   0  0
   -8.1358    5.5918    0.0000 C   0  0  2  0  0  0
   -7.8146    4.1266    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.5611    2.3779    0.0000 C   0  0
   -8.8109    3.0053    0.0000 C   0  0
   -9.1439    6.7639    0.0000 N   0  0
  -10.6298    6.5586    0.0000 C   0  0
  -11.1949    5.1691    0.0000 C   0  0  1  0  0  0
  -10.2742    3.9849    0.0000 C   0  0
   -8.7883    4.1903    0.0000 C   0  0
  -12.6808    4.9638    0.0000 C   0  0
   -0.0053   -2.9973    0.0000 O   0  0
   -1.3065   -3.7451    0.0000 C   0  0  1  0  0  0
   -2.6056   -2.9952    0.0000 C   0  0  1  0  0  0
   -3.9047   -3.7453    0.0000 C   0  0  1  0  0  0
   -3.9046   -5.2453    0.0000 C   0  0  2  0  0  0
   -2.6055   -5.9952    0.0000 C   0  0  1  0  0  0
   -1.3065   -5.2452    0.0000 O   0  0
   -2.6055   -7.4952    0.0000 C   0  0
   -5.2036   -5.9953    0.0000 O   0  0
   -5.2037   -2.9953    0.0000 O   0  0
   -2.6057   -1.4952    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5826   -7.5048    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8809   -9.7579    0.0000 C   0  0  1  0  0  0
    5.1800  -10.5079    0.0000 C   0  0  1  0  0  0
    6.4790   -9.7579    0.0000 C   0  0  2  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    5.1800   -7.5079    0.0000 O   0  0
    7.7781   -7.5079    0.0000 C   0  0
    7.7781  -10.5079    0.0000 O   0  0
    5.1800  -12.0079    0.0000 O   0  0
    2.5819  -10.5079    0.0000 O   0  0
    5.1820   -6.0160    0.0000 C   0  0
    6.4856   -5.2740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 18 17  1  1
 18 19  1  0
 20 19  1  1
 20 16  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 13  1  0
 24 25  1  0
 25 10  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 25 28  1  1
 21 29  1  1
 19 30  1  6
 18 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 18  1  0
 33 36  1  1
  4 37  1  1
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 42 44  1  1
 41 45  1  6
 40 46  1  1
 39 47  1  1
  3 48  1  6
  2 49  1  1
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  1
 53 57  1  6
 52 58  1  1
 51 59  1  1
  1 60  1  6
 60 61  1  0
M  END
> <name>
CCI_2022

> <id>
32428

> <plate>
HYCPK24644

> <well>
I10

> <supplier_cmpd_name>
Solamargine

> <ctcr_id>
11550

> <supplier_cmpd_id>
HY-N0069

> <smiles>
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(CC1)C)C)C)NC[C@@H](CC6)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O[C@H]1[C@@H]([C
@@H]([C@H]([C@@H](O1)C)O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"apoptosis inhibitor"}

> <synonyms>
{Solamargine,20311-51-7,20311517,beta-Solamarine,betaSolamarine,UNII-8KG991E7BN,UNII8KG991E7BN,8KG991E7BN,CHEBI:9185,Solamargin,3671-38-3,3671383,AC1L2K61,"NSC 407810",Solamargin;|A-Solanigrine,Solama
rgin;|ASolanigrine,CHEMBL443114,HY-N0069,HYN0069,MFCD30207844,s9145,AKOS030526705,ZINC252474776,CCG-270542,CCG270542,DB12700,AS-75093,AS75093,T4034}

> <pdid>
PD012308

> <targets>
{p38 MAPK,STAT3,Apoptosis,P-glycoprotein}

> <classes>
{JAK/STAT signaling,MAPK,Stem Cells,Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{73611}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1742   -4.0242    0.0000 C   0  0
   -2.6753   -5.4380    0.0000 C   0  0
   -1.4855   -6.3515    0.0000 C   0  0
   -0.2491   -5.5022    0.0000 O   0  0
   -1.5220   -7.8493    0.0000 C   0  0
   -0.2421   -8.6315    0.0000 O   0  0
   -4.1136   -5.8636    0.0000 O   0  0
   -3.0158   -2.7825    0.0000 O   0  0
    2.5981    1.5000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  9 10  1  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
  4 20  1  0
M  END
> <name>
CCI_2022

> <id>
32429

> <plate>
HYCPK24642

> <well>
N16

> <supplier_cmpd_name>
Crotonoside

> <ctcr_id>
13113

> <supplier_cmpd_id>
HY-N0071

> <smiles>
C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoguanosine,NSC12161,9-(b-D-Arabinofuranosyl)isoguanine,9(bDArabinofuranosyl)isoguanine,NSC-12161,"Isoguanine, 9-.beta.-D-ribofuranosyl-","Isoguanine, 9.beta.Dribofuranosyl",Oprea1_714106,Oprea17141
06,Oprea1-714106,"Oprea1 714106","Adenosine,2-dihydro-2-oxo-","Adenosine,2dihydro2oxo",2-Hydroxyadenosine;Isoguanosine,2Hydroxyadenosine;Isoguanosine,CHEMBL296017,SCHEMBL6683263,DTXSID70939474,38819-1
1-3,38819113,BCP3447,T6S0033,Crotonoside}

> <pdid>
PD086883

> <targets>
{Others,FLT3,HDAC}

> <classes>
{Others,Cell Cycle/DNA Damage,Epigenetics,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{223996}

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    1.8382   -3.3930    0.0000 C   0  0
    0.6225   -2.5143    0.0000 C   0  0
   -0.7461   -3.1283    0.0000 C   0  0
    0.5206   -3.5091    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    2.2391   -0.8519    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4927    2.6828    0.0000 O   0  0
   -1.9927    2.6681    0.0000 C   0  0
   -2.8862    3.8730    0.0000 O   0  0
   -2.4422    1.2371    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.5147    0.6584    0.0000 C   0  0
    1.1313    2.0258    0.0000 O   0  0
    1.3266   -0.6029    0.0000 O   0  0
    0.3854   -2.0725    0.0000 C   0  0
   -0.1886   -3.4583    0.0000 O   0  0
   -1.6840   -3.3406    0.0000 C   0  0
   -2.6582   -4.4812    0.0000 O   0  0
   -2.0342   -1.8821    0.0000 C   0  0
   -3.4297   -1.3322    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23  5  1  0
 23 13  1  0
 23 17  1  0
M  END
> <name>
CCI_2022

> <id>
32430

> <plate>
HYCPK24641

> <well>
N16

> <supplier_cmpd_name>
Bilobalide

> <ctcr_id>
7825

> <supplier_cmpd_id>
HY-N0076

> <smiles>
CC(C)(C)[C@@]1(O)CC2OC(=O)C[C@@]23C(=O)OC4OC(=O)C(O)C134

> <pd_targets>
{KMT2A,MEN1,THRB,ALOX15,HTR3A,GLRB,GLRA2,GLRA1,HTR3B}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Ion channel",Reader,"Nuclear receptor",Oxidoreductase,"Ligand-gated ion channel",Bromodomain,"Nuclear hormone receptor subfamily 1","Glycine rece
ptor","5HT3 receptor","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","Eicosanoid turnover","Ligand-gated ion channels","1A. Thyroid hormone receptors",Lipoxygenases,"5-HT<sub>3</sub> receptors","Glycine rece
ptors"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Neuronal System","Post-translational protein modification","Metabolism of lipids","Transmission across Chemical Synapses",SUMOylation,"Biosynthesis of specialized
 proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","SUMOylation of intrace
llular receptors","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{GLRA1,GLRA2,GLRB,HTR3A,HTR3B}

> <broad_moa>
{"GABA receptor modulator"}

> <synonyms>
{W220275,SW220275-1,SW2202751,BRD-A35837007-001-01-2,BRDA35837007001012,S2276,Bilobalide}

> <pdid>
PD012307

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{129010088}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    0.0025   -1.4944    0.0000 C   0  0
    1.3019   -0.7451    0.0000 C   0  0
    2.6018   -1.4953    0.0000 C   0  0
    3.9004   -0.7446    0.0000 C   0  0
    2.6030   -2.9961    0.0000 C   0  0
    1.3043   -3.7467    0.0000 O   0  0
    3.9028   -3.7463    0.0000 O   0  0
    3.9040   -5.2471    0.0000 C   0  0  1  0  0  0
    5.2052   -5.9934    0.0000 C   0  0  1  0  0  0
    6.5013   -5.2367    0.0000 O   0  0
    6.4949   -3.7358    0.0000 C   0  0
    7.7902   -2.9795    0.0000 O   0  0
    5.1924   -2.9918    0.0000 C   0  0
    5.2095   -7.4934    0.0000 C   0  0
    3.9126   -8.2471    0.0000 C   0  0
    2.6114   -7.5008    0.0000 O   0  0
    2.6071   -6.0008    0.0000 C   0  0
    2.6383   -4.5012    0.0000 C   0  0
    1.3283   -6.7848    0.0000 C   0  0
    3.9168   -9.7471    0.0000 C   0  0
    5.2180  -10.4934    0.0000 C   0  0
    6.5149   -9.7397    0.0000 C   0  0
    7.8161  -10.4860    0.0000 C   0  0
    9.1130   -9.7323    0.0000 C   0  0
    9.1087   -8.2323    0.0000 C   0  0
   10.4056   -7.4786    0.0000 O   0  0
    7.8075   -7.4860    0.0000 O   0  0
    6.5106   -8.2397    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17  8  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 14  1  0
 28 22  2  0
M  END
> <name>
CCI_2022

> <id>
32431

> <plate>
HYCPK24641

> <well>
A10

> <supplier_cmpd_name>
(±)-Praeruptorin A

> <ctcr_id>
16106

> <supplier_cmpd_id>
HY-N0081

> <smiles>
C\C=C(\C)/C(=O)O[C@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc3C=CC(=O)Oc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0081,"(±)-Praeruptorin A","(±)-Praeruptorin A"}

> <pdid>
PD065098

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   -2.1274   -3.7878    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -0.1770   -5.5038    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.6423   -0.0862    0.0000 C   0  0
    3.8914   -0.9168    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 18  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 12  1  0
 30 17  1  0
 30 31  1  0
 14 32  1  0
 32  4  1  0
 32  7  1  0
M  END
> <name>
CCI_2022

> <id>
32432

> <plate>
HYCPK24645

> <well>
O14

> <supplier_cmpd_name>
Betulin

> <ctcr_id>
977

> <supplier_cmpd_id>
HY-N0083

> <smiles>
CC(=C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12

> <pd_targets>
{TOP2A,PYGM,RELA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Isomerase,Transferase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System",Mitotic,"Metabolism of carbohydrates","Innate Immune System","Mitotic G1 phase and G1/S transition","Glycogen metabolism","Toll-like Receptor Cascades","G0 and
 Early G1","Glycogen breakdown (glycogenolysis)","Toll Like Receptor 5 (TLR5) Cascade","Transcription of E2F targets under negative control by DREAM complex","MyD88 cascade initiated on plasma membran
e","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{PYGM}

> <broad_moa>
{"ACAT inhibitor","sterol regulatory element binding protein (SREBP) inhibitor"}

> <synonyms>
{"Lup-20(29)-ene-3,28-diol","Lup20(29)ene3,28diol","Lup-20(29)-ene-3.beta.,28-diol","Lup20(29)ene3.beta.,28diol","Lup-20(30)-ene-3.beta.,28-diol","Lup20(30)ene3.beta.,28diol","Betulinic alcohol",NSC46
44,"Lup-20(30)-ene-3beta,28-diol","Lup20(30)ene3beta,28diol",NSC692218,"(3beta)-lup-20(29)-ene-3,28-diol","(3beta)lup20(29)ene3,28diol","Betulinol (obsol.)",Lup-20(29)-ene-3,Lup20(29)ene3,28-diol,28di
ol,T3121,"NSC 4644",Betulin,Betulol}

> <pdid>
PD001571

> <targets>
{Apoptosis,Endogenous Metabolite,Fatty Acid Synthase (FASN)}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{221023}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  3  1  0
 15 16  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
32433

> <plate>
HYCPK24633

> <well>
F11

> <supplier_cmpd_name>
Dimethylfraxetin

> <ctcr_id>
15956

> <supplier_cmpd_id>
HY-N0085

> <smiles>
COc1cc2C=CC(=O)Oc2c(OC)c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"6,7,8-Trimethoxycoumarin","Fraxetin dimethyl ether",HY-N0085,Dimethylfraxetin,Dimethylfraxetin}

> <pdid>
PD002268

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
   -5.3122    5.9924    0.0000 C   0  0
   -4.8032    4.5814    0.0000 C   0  0
   -3.3267    4.3171    0.0000 C   0  0
   -5.7705    3.4338    0.0000 C   0  0
   -5.2613    2.0221    0.0000 C   0  0
   -6.2286    0.8745    0.0000 C   0  0
   -5.7600   -0.5300    0.0000 C   0  0
   -7.0425   -1.3079    0.0000 C   0  0
   -4.5500    0.1600    0.0000 O   0  0
   -3.3300   -0.5300    0.0000 C   0  0
   -2.1100    0.1600    0.0000 C   0  0
   -2.1069    1.6620    0.0000 C   0  0
   -0.8061    2.4106    0.0000 C   0  0
   -0.8030    3.9114    0.0000 C   0  0
    0.4971    4.6595    0.0000 C   0  0
   -2.1007    4.6637    0.0000 C   0  0
   -0.8900   -0.5300    0.0000 C   0  0
    0.3100    0.1600    0.0000 O   0  0
    1.5500   -0.5300    0.0000 C   0  0
    2.4500    0.5000    0.0000 C   0  0
    3.3200   -0.7100    0.0000 C   0  0
    3.8000   -3.2800    0.0000 C   0  0
    2.4200   -3.0200    0.0000 C   0  0
    1.5700   -1.9700    0.0000 C   0  0
    0.3100   -2.6400    0.0000 C   0  0
    0.2805   -4.1397    0.0000 O   0  0
   -0.8900   -1.9400    0.0000 C   0  0
   -2.1100   -2.6400    0.0000 C   0  0
   -2.1100   -4.1400    0.0000 O   0  0
   -3.3300   -1.9400    0.0000 C   0  0
   -4.5500   -2.6400    0.0000 C   0  0
   -5.7600   -1.9400    0.0000 C   0  0
    5.0100   -2.5900    0.0000 C   0  0
    6.1510   -3.5638    0.0000 O   0  0
    5.5000   -1.2900    0.0000 C   0  0
    5.9277    0.1750    0.0000 C   0  0
    7.3752    0.5714    0.0000 C   0  0
    8.4430   -0.4833    0.0000 C   0  0
    9.8893   -0.0858    0.0000 C   0  0
    8.0643   -1.9356    0.0000 C   0  0
    6.6180   -2.3332    0.0000 O   0  0
    9.1315   -2.9898    0.0000 O   0  0
    5.0300    0.0000    0.0000 O   0  0
    3.8300    0.7200    0.0000 C   0  0
    2.6594    1.6579    0.0000 C   0  0
    5.2660    1.1535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 17  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 10  1  0
 30 31  1  0
 31 32  2  3
 32  7  1  0
 22 33  1  0
 33 34  2  0
 33 35  1  0
 35 19  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 35 43  1  0
 43 44  1  0
 44 20  1  0
 44 45  1  0
 44 46  1  0
M  END
> <name>
CCI_2022

> <id>
32434

> <plate>
HYCPK24641

> <well>
F19

> <supplier_cmpd_name>
Gambogic Acid

> <ctcr_id>
3842

> <supplier_cmpd_id>
HY-N0087

> <smiles>
CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(O)c2C=C1)C(=O)C5(C\C=C(\C)C(O)=O)OC6(C)C

> <pd_targets>
{TP53,HSD17B10,MAPT,RORC,FTL,ALOX15,MAPK1,CYP3A4,KDM4E,HPGD,BLM,PTPN1,MCL1,RGS17,TXN,IKBKB,HSP90AA1,TXN2,HSP90AB1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator",Oxidoreductase,"Nuclear receptor",Protease,Kinase,"Cytochrome P450",Eraser,Phosphatase,"Nuclear h
ormone receptor subfamily 1","Cysteine protease","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Nuclear hormone receptor subfamily 1 group F","Cysteine proteas
e CA clan","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Other protein kinase group","Nuclear hormone receptor subfamily 1 group F
 member 3","Cysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Other protein kinase IKK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Chromatin modifying enzymes",Phosphatases,"B-cell lymphoma 2 (Bcl
-2) protein family","Regulators of G protein Signaling (RGS) proteins","Catalytic receptors","Heat shock proteins","1F. Retinoic acid-related orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"C
LK families","CYP3 family","1.14.11.- Histone demethylases","Prostaglandin synthases","Protein tyrosine phosphatases non-receptor type (PTPN)","RZ family","Receptor kinases","Mitogen-activated protein
 kinases (MAP kinases)","Other protein kinases","ERK subfamily","IKK family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport","Immune System","DNA Repair","Signal Transduction",Disease,"Cell Cycle Checkpoints","Metabolis
m of amino acids and derivatives","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Membrane Trafficking","Metabolism of lipids","Innate Immune System","DNA Double-Strand Brea
k Repair","Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease",Mitotic,"G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Neurotransmitter receptors and po
stsynaptic signal transmission","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Homolog
y Directed Repair","Signaling by Interleukins","GPCR downstream signalling","Leishmania infection","Mitotic G2-G2/M phases","Sulfur amino acid metabolism","p53-Dependent G1/S DNA damage checkpoint","A
ctivation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade
","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Interleukin-4 and Interleukin-13 signaling","G
 alpha (i) signalling events","Cell recruitment (pro-inflammatory response)","Toll Like Receptor 4 (TLR4) Cascade","G2/M Transition","Degradation of cysteine and homocysteine","p53-Dependent G1 DNA Da
mage Response","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of m
aresins","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","MECP2 regulates neuronal receptors and channels","Purinergic signaling in leishmaniasis infection","MyD88-in
dependent TLR4 cascade","Centrosome maturation","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Bios
ynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosom
e","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","IKK complex recruitment m
ediated by RIP1","Loss of Nlp from mitotic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"caspase activator"}

> <synonyms>
{"Guttatic acid","Cambogic acid","Guttic acid",2752-65-0,2752650,b-Guttilactone,bGuttilactone,b-Guttiferin,bGuttiferin,"a-Gambogic acid","aGambogic acid",Beta-Guttiferrin,BetaGuttiferrin,B-Guttiferrin
,BGuttiferrin,Beta-Guttilactone,BetaGuttilactone,Spectrum5_000681,Spectrum5000681,Spectrum5-000681,"Spectrum5 000681",BSPBio_002493,BSPBio002493,BSPBio-002493,"BSPBio 002493",SPECTRUM200007,CHEMBL1477
081,SCHEMBL13613,T6185,200007,"Gambogic Acid","GAMBOGIC ACID"}

> <pdid>
PD002244

> <targets>
{Autophagy,Bcl-2 Family}

> <classes>
{cytotoxic,antiinflammatory,inhibits HeLa cells in vitro,LD50(rat) 88 mg/kg ip,Apoptosis,Autophagy}

> <pubchem_cids>
{5353639}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
CCI_2022

> <id>
32435

> <plate>
HYCPK24641

> <well>
F17

> <supplier_cmpd_name>
Apocynin

> <ctcr_id>
1578

> <supplier_cmpd_id>
HY-N0088

> <smiles>
COc1cc(ccc1O)C(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NOX4}

> <broad_moa>
{"NADPH oxidase inhibitor"}

> <synonyms>
{Acetovanillone,apocynin,498-02-2,498022,4'-Hydroxy-3'-methoxyacetophenone,4'Hydroxy3'methoxyacetophenone,1-(4-Hydroxy-3-methoxyphenyl)ethanone,1(4Hydroxy3methoxyphenyl)ethanone,Acetoguaiacone,Apocyni
ne,Acetoguaiacon,4-Acetyl-2-methoxyphenol,4Acetyl2methoxyphenol,"Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-","Ethanone, 1(4hydroxy3methoxyphenyl)",Acetovanilone,Acetovanyllon,3-Methoxy,3Methoxy,T6391,S2
425,Apocynin}

> <pdid>
PD000100

> <targets>
{Others,Apoptosis,Autophagy}

> <classes>
{Others,Apoptosis,Autophagy}

> <pubchem_cids>
{2214}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 13  1  0
M  END
> <name>
CCI_2022

> <id>
32436

> <plate>
HYCPK24640

> <well>
A9

> <supplier_cmpd_name>
Inosine

> <ctcr_id>
5310

> <supplier_cmpd_id>
HY-N0092

> <smiles>
OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Inosine,S2442}

> <pdid>
PD159930

> <targets>
{Others,Adenosine Receptor,Endogenous Metabolite}

> <classes>
{Others,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{804}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    8.4865   -2.2179    0.0000 Cl  0  5
   -0.7146   -7.4363    0.0000 O   0  0
    0.6566   -6.8281    0.0000 C   0  0
    0.8163   -5.3384    0.0000 C   0  0  1  0  0  0
   -0.2984   -4.3347    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.1153   -4.5884    0.0000 C   0  0  2  0  0  0
    3.4858   -5.1982    0.0000 O   0  0
    5.9865   -2.2179    0.0000 H   0  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  6  1  0
 15  9  1  0
  7 16  1  0
 16  4  1  0
 16 17  1  6
M  CHG  2   1  -1  18   1
M  END
> <name>
CCI_2022

> <id>
32437

> <plate>
HYCPK24641

> <well>
F13

> <supplier_cmpd_name>
Ancitabine (hydrochloride)

> <ctcr_id>
7156

> <supplier_cmpd_id>
HY-N0093

> <smiles>
[Cl-].OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O.[H+]

> <pd_targets>
{LMNA,KMT2A,SKA,MTOR}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP su
bfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX
1","Transcriptional Regulation by TP53","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Regulation of TP53 Activity","Nuclear Envelope (NE) 
Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor","RNA synthesis inhibitor"}

> <synonyms>
{"Cyclocytidine hydrochloride",Cyclocytidine,10212-25-6,10212256,"ANCITABINE HYDROCHLORIDE","ancitabine HCl","2,2'-O-Cyclocytidine hydrochloride","2,2'OCyclocytidine hydrochloride","OCTD hydrochloride
","Ancitabin hydrochlorid","Cyclo-cmp hydrochloride","Cyclocmp hydrochloride","Ancitabine (hydrochloride)",S1973,"Cyclocytidine HCl"}

> <pdid>
PD010430

> <targets>
{Others,Autophagy,CMV}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
{25050,24820136,74764394}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15  5  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32438

> <plate>
HYCPK24634

> <well>
F22

> <supplier_cmpd_name>
Ipriflavone

> <ctcr_id>
6838

> <supplier_cmpd_id>
HY-N0094

> <smiles>
CC(C)Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ipraflavone,2-phenyl-7-(propan-2-yloxy)-4h-chromen-4-one,2phenyl7(propan2yloxy)4hchromen4one,Spectrum_000012,Spectrum000012,Spectrum-000012,"Spectrum 000012",2-phenyl-7-propan-2-yloxychromen-4-one,2p
henyl7propan2yloxychromen4one,Spectrum3_001726,Spectrum3001726,Spectrum3-001726,"Spectrum3 001726",Spectrum4_000129,Spectrum4000129,Spectrum4-000129,"Spectrum4 000129",Spectrum5_000896,Spectrum5000896
,Spectrum5-000896,"Spectrum5 000896",BSPBio_003372,BSPBio003372,BSPBio-003372,"BSPBio 003372",KBioGR_000518,KBioGR000518,KBioGR-000518,"KBioGR 000518",KBioSS_000352,KBioSS000352,KBioSS-000352,"KBioSS 
000352",DivK1c_000133,DivK1c000133,DivK1c-000133,"DivK1c 000133",SPECTRUM1400010,CHEMBL13,1400010,IPRIFLAVONE}

> <pdid>

> <targets>
{}

> <classes>
{anabolic}

> <pubchem_cids>
{3745}

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    1.6105    5.2165    0.0000 C   0  0
    3.1022    5.3733    0.0000 C   0  0
    3.7123    4.0030    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.2030    3.8457    0.0000 N   0  0
    6.0847    5.0592    0.0000 C   0  0
    7.5764    4.9024    0.0000 C   0  0
    8.4581    6.1160    0.0000 C   0  0
    7.8480    7.4863    0.0000 C   0  0
    6.3562    7.6431    0.0000 C   0  0
    5.4745    6.4295    0.0000 C   0  0
    3.9828    6.5863    0.0000 C   0  0
    8.7297    8.6998    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  4  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 14  1  0
 22 26  1  0
  3 27  1  6
M  END
> <name>
CCI_2022

> <id>
32439

> <plate>
HYCPK24638

> <well>
B3

> <supplier_cmpd_name>
(S)-10-Hydroxycamptothecin

> <ctcr_id>
11035

> <supplier_cmpd_id>
HY-N0095

> <smiles>
CC[C@@]1(c2c(COC1=O)c(=O)n1Cc3c(c1c2)nc1ccc(cc1c3)O)O

> <pd_targets>
{CASP1,KMT2A,MEN1,CYP3A4,CASP7,RORC,IMPA1,HBB,TOP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Secreted protein",Protease,Reader,"Cytochrome P450","Nuclear receptor",Hydrolase,Isomerase,"Cysteine protease",Bromodomain,"Cytochrome P450 famil
y 3","Nuclear hormone receptor subfamily 1","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C14 family","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","Nuclear hormone receptors","Inositol phosphate turnover","DNA topoisomerases","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retino
ic acid-related orphans","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Programmed Cell Death","Immune System","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids",Apoptosis,"Inositol phosphate me
tabolism","Innate Immune System","Post-translational protein modification","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Intrinsic Pathway for Apoptosis"
,"Synthesis of IP2",IP,"and Ins in the cytosol","Neutrophil degranulation",SUMOylation,"Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Tra
nscriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","
RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of DNA replication proteins","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Act
ivation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{10-Hydroxycamptothecin,10Hydroxycamptothecin,19685-09-7,19685097,(S)-10-Hydroxycamptothecin,(S)10Hydroxycamptothecin,Hydroxycamptothecin,10-hydroxycamptothecine,10hydroxycamptothecine,Hydroxycamptoth
ecine,10-Hydroxy-Camptothecin,10HydroxyCamptothecin,"Camptothecin, hydroxy-","Camptothecin, hydroxy","10-Hydroxy camptothecin","10Hydroxy camptothecin",UNII-9Z01632KRV,UNII9Z01632KRV,NSC107124,Irin,T1
521,T2764,T4952,"Hydroxy Camptothecine",10-Hydroxycampothecin}

> <pdid>
PD001274

> <targets>
{Topo I,Apoptosis,Topoisomerase}

> <classes>
{DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{97226}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
32440

> <plate>
HYCPK24637

> <well>
M14

> <supplier_cmpd_name>
Rotundine

> <ctcr_id>
853

> <supplier_cmpd_id>
HY-N0096

> <smiles>
COc1cc2CCN3Cc4c(CC3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{2934-97-6,2934976,Rotundine,10097-84-4,10097844,DL-Tetrahydropalmatine,DLTetrahydropalmatine,"corydalis B",ROTUNDINUM,Tetrahydropalmatin,(+/-)-Tetrahydropalmatine,(+/)Tetrahydropalmatine,"2,3,9,10-Te
tramethoxy-5,8,13,13a-tetrahydro-6H-isoquino(3,2-a)isoquinoline","2,3,9,10Tetramethoxy5,8,13,13atetrahydro6Hisoquino(3,2a)isoquinoline",CHEMBL187892,6H-Dibenzo,6HDibenzo,S2437}

> <pdid>
PD001244

> <targets>
{Dopamine Receptor,5-HT Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{5417}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  2  0  0  0
   -2.2051   -3.7579    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 C   0  0  2  0  0  0
   -2.4129   -6.4199    0.0000 C   0  0
   -0.9255   -6.6137    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0  1  0  0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0  1  0  0  0
   -5.8390   -2.3993    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  1
 15 17  1  0
 17 10  1  0
 17 18  1  1
  9 19  1  0
 19  6  2  0
 19 20  1  0
 20  2  1  0
M  END
> <name>
CCI_2022

> <id>
32441

> <plate>
HYCPK24646

> <well>
F17

> <supplier_cmpd_name>
Guanosine

> <ctcr_id>
7217

> <supplier_cmpd_id>
HY-N0097

> <smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"purine antagonist"}

> <synonyms>
{S2439,Guanosine}

> <pdid>
PD126711

> <targets>
{Others,Endogenous Metabolite,HSV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6802}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
 10 11  1  0
M  END
> <name>
CCI_2022

> <id>
32442

> <plate>
HYCPK24633

> <well>
F9

> <supplier_cmpd_name>
Vanillin

> <ctcr_id>
3977

> <supplier_cmpd_id>
HY-N0098

> <smiles>
COc1cc(C=O)ccc1O

> <pd_targets>
{TRIM33,ALDH5A1,ALDH1A1,ABAT,HPGD,TRIM24,PNLIP,TRPV3}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Isomerase,Oxidoreductase,Transferase,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Chromatin modifying enzymes","GABA turnover","Eicosanoid turnover",Hydrolases,"Voltage-gated ion channels","Enzymatic bromodomain-containing proteins","Prostaglandin synthases
","Transient Receptor Potential channels","TIF1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,Disease,"Transport of small molecules","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations"
,"Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","Ion channel transport","Generic Transcription Pathway
","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR in disease","Metabolism of fat-soluble vita
mins","Stimuli-sensing channels","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","GABA synthesis",release,"reuptake and degradation","Ethanol oxidation","Biosynthesis of DHA-derived SPMs"
,"Signaling by FGFR1 in disease","Retinoid metabolism and transport","TRP channels","Downregulation of SMAD2/3:SMAD4 transcriptional activity","Degradation of GABA","Biosynthesis of D-series resolvins
","FGFR1 mutant receptor activation","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{ABAT,ALDH5A1}

> <broad_moa>
{}

> <synonyms>
{vanillin,4-Hydroxy-3-methoxybenzaldehyde,4Hydroxy3methoxybenzaldehyde,121-33-5,121335,Vanillaldehyde,p-Vanillin,pVanillin,"Vanillic aldehyde",Vanilla,Vanilline,"Benzaldehyde, 4-hydroxy-3-methoxy-","B
enzaldehyde, 4hydroxy3methoxy",Lioxin,2-Methoxy-4-formylphenol,2Methoxy4formylphenol,3-Methoxy-4-hydroxybenzaldehyde,3Methoxy4hydroxybenzaldehyde,4-Hydroxy-m-anisaldehyde,4Hydroxymanisaldehyde,4-Hydro
xy,4Hydroxy,T6717,S3071,Vanillin,Vanillin}

> <pdid>
PD010486

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1183}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
CCI_2022

> <id>
32443

> <plate>
HYCPK24643

> <well>
E18

> <supplier_cmpd_name>
Naringenin

> <ctcr_id>
1249

> <supplier_cmpd_id>
HY-N0100

> <smiles>
Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CBR1,CYP19A1,CYP2C19,LEF,CA4,CA7,FTL,CALM1,SHBG,CYP3A4,CYP2C9,AKR1B1,POL,CA12,DPP4,GLO1,ESR1,CYP1A2,ABCB1A,ESR2,HSD17B2,HSD17B10,GSK3B,CYP1B1,CYP1A1,PSMB5,HSD17B1,ABCC1,AKR1C1,RORC,ALOX12,KMT2A,MEN1,
TRPM3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Secreted protein","Transcription factor",Transporter,"Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome P450",Protease,Lyase,Hydrolase,"Nuclear receptor","
Primary active transporter",Kinase,Reader,"Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Serine protease","Nuclear ho
rmone receptor subfamily 3","Cytochrome P450 family 1","ATP-binding cassette","Protein Kinase","Threonine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Voltage-gated calcium channel","
Cytochrome P450 family 19A","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group A","Cytochrome P45
0 family 1A","ABCB subfamily","CMGC protein kinase group","Cytochrome P450 family 1B","Threonine protease PBT clan","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 19A
1","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Serine protease S9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome 
P450 1A1","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase GSK family","Cytochrome P450 1B1","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group 
F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Carbonic anhydrases","1.-.-.- Oxidoreductases","Peptidases and proteinases","Nuclear hormone receptors","ATP-bin
ding cassette transporter family","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Prostaglandin synthases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset","CY
P3 family","SC: Serine (S) Peptidases","Steroid hormone receptors","CYP1 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PB: Threonine (T) Peptidases","ABCC subfamily","1F. R
etinoic acid-related orphans",Lipoxygenases,"Transient Receptor Potential channels","Voltage-gated calcium channels","S9: Prolyl oligopeptidase","3A. Estrogen receptors","Glycogen synthase kinase (GSK
) family","T1: Proteasome","GSK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Vesicle-mediated transport","Neuronal System","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Develop
mental Biology","Metabolism of lipids","Biological oxidations","Infectious disease","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Membrane Trafficking","Transmission acro
ss Chemical Synapses","Peptide hormone metabolism","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Me
tabolism of amino acids and derivatives",Mitotic,"Signaling by GPCR","Ion channel transport","Nervous system development","Fatty acid metabolism","Phase I - Functionalization of compounds","Uptake and
 actions of bacterial toxins","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Biosynth
esis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Incretin synthesis",secretion,"and inactivation","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription P
athway","PIP3 activates AKT signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Regulation of mitotic cell cycle","GPCR downstream signalling","Stimuli-sensing channels","Axon gui
dance","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and post
synaptic events","Biosynthesis of DHA-derived SPMs","Metabolism of steroid hormones",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Pyruvate metabolism","Transcriptional regulation b
y RUNX1","Negative regulation of the PI3K/AKT network","SARS-CoV-1 Infection","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Bile acid and bile salt metabolism","
Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","TRP channels","NCAM signaling for neurite out-growth","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Endogenous ster
ols",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Estrogen biosynthesis","SARS-CoV-1 Genome Replication and Transcription","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","
Synthesis of Leukotrienes (LT) and Eoxins (EX)","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","NCAM1 interactions","CYP2E1
 reactions","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","R
eplication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 24-hydr
oxycholesterol","Biosynthesis of DPAn-3-derived maresins","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cel
l cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CYP19A1,CYP1B1,ESR2,GLO1,HSD17B1}

> <broad_moa>
{"aromatase inhibitor","TRPV antagonist"}

> <synonyms>
{naringenin,480-41-1,480411,"(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one","(S)5,7Dihydroxy2(4hydroxyphenyl)chroman4one",(S)-Naringenin,(S)Naringenin,pelargidanon,Salipurol,naringetol,(2S)-Narin
genin,(2S)Naringenin,salipurpol,Asahina,Naringenine,UNII-HN5425SBF2,UNIIHN5425SBF2,"CCRIS 5839",YSO1,(-)-(2S)-Naringenin,()(2S)Naringenin,CHEMBL9352,(S)-2,(S)2,3-D,3D,T2838,1500746,Naringenin,NARINGEN
IN}

> <pdid>
PD001602

> <targets>
{Endogenous Metabolite,Influenza Virus,PPAR,Reactive Oxygen Species}

> <classes>
{gibberellin antagonist,antiulcer,Anti-infection,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{439246}

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  6
M  END
> <name>
CCI_2022

> <id>
32444

> <plate>
HYCPK24643

> <well>
D11

> <supplier_cmpd_name>
Sophocarpine

> <ctcr_id>
7197

> <supplier_cmpd_id>
HY-N0103

> <smiles>
O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Sophocarpine,"13,14-Didehydromatridin-15-one","13,14Didehydromatridin15one",6483-15-4,6483154,145572-44-7,145572447,"Sophocarpine Monohydrate","Matridin-15-one, 13,14-didehydro-","Matridin15one, 13,1
4didehydro",MLS006011788,CHEMBL377725,DTXSID90215126,HY-N0103,HYN0103,ZINC3881784,BBL029727,MFCD00274555,s2405,STK801894,AKOS016843687,CCG,S2405}

> <pdid>
PD043435

> <targets>
{Others,Akt,Apoptosis,Autophagy,Influenza Virus,PI3K}

> <classes>
{Anti-infection,Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{115269}

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
CCI_2022

> <id>
32445

> <plate>
HYCPK24643

> <well>
B19

> <supplier_cmpd_name>
Sophocarpine (monohydrate)

> <ctcr_id>
5288

> <supplier_cmpd_id>
HY-N0103A

> <smiles>
O=C1C=CCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Sophocarpine (monohydrate)",6483-15-4,6483154,"Matridin-15-one, 13,14-didehydro-","Matridin15one, 13,14didehydro",SCHEMBL14865304,AKOS015965335,AC-20319,AC20319,DB-050293,DB050293,DB-050349,DB050349
,FT-0701693,FT0701693,"7,13-Diazatetracyclo(7.7.1.02,7.013,17)heptadec-4-en-6-one","7,13Diazatetracyclo(7.7.1.02,7.013,17)heptadec4en6one",T2746,S2405,Sophocarpine}

> <pdid>
PD043435

> <targets>
{Others,Akt,Apoptosis,Autophagy,Influenza Virus,PI3K}

> <classes>
{Others,Anti-infection,Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{618867}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -4.5899    0.7511    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -0.7500    0.0400    0.0000 C   0  0  1  0  0  0
   -1.7800    2.5000    0.0000 O   0  0
   -0.7500    1.4800    0.0000 C   0  0  1  0  0  0
   -0.4900    0.5144    0.0000 O   0  0
    0.6800    1.4800    0.0000 C   0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.0000   -2.1700    0.0000 C   0  0
   -1.1900   -1.3200    0.0000 C   0  0
   -2.6144   -1.7902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
32446

> <plate>
HYCPK24640

> <well>
M7

> <supplier_cmpd_name>
Curcumol

> <ctcr_id>
7784

> <supplier_cmpd_id>
HY-N0104

> <smiles>
CC(C)C1C[C@@]23O[C@]1(O)CC(=C)C2CCC3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{W219224,SW219224-1,SW2192241,S2407,Curcumol}

> <pdid>
PD012050

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{71545751}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    3.9038    5.2484    0.0000 O   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
  3 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 15  1  0
M  END
> <name>
CCI_2022

> <id>
32447

> <plate>
HYCPK24643

> <well>
B17

> <supplier_cmpd_name>
Dihydromyricetin

> <ctcr_id>
7513

> <supplier_cmpd_id>
HY-N0112

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3

> <pd_targets>
{APP,REP,SYNJ2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transferase,Hydrolase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Inositol phosphate turnover","Viral protein targets","Inositol polyphosphate phosphatases","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Innate Immune System","Infectious disease","Metabolism of lipids","Toll-like Receptor Cascades","SARS-CoV Infections","Phospholipid metabolism","Toll Like Receptor
 5 (TLR5) Cascade","SARS-CoV-2 Infection","PI Metabolism","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","Synthesis of PIPs at the plasma membrane","TAK
1 activates NFkB by phosphorylation and activation of IKKs complex","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{+)DIHYDROMYRICETI,AC-8004,AC8004,Dihydromyricetin,Ampelopsin,27200-12-0,27200120,Ampeloptin,(+)-Dihydromyricetin,(+)Dihydromyricetin,(+)-Ampelopsin,(+)Ampelopsin,"(2r,3r)-3,5,7-trihydroxy-2-(3,4,5-tr
ihydroxyphenyl)chroman-4-one","(2r,3r)3,5,7trihydroxy2(3,4,5trihydroxyphenyl)chroman4one",UNII-KD8QND6427,UNIIKD8QND6427,KD8QND6427,CHEBI:28429,(2R,3R)-3,3R)3,5,7,3',4',5'-hexahydrox,5'hexahydrox,S239
9}

> <pdid>
PD012048

> <targets>
{Others,Autophagy,DNA/RNA Synthesis,Influenza Virus,mTOR}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{161557}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -1.0467    4.4185    0.0000 O   0  0
   -2.6713    4.3438    0.0000 C   0  0
   -4.1636    4.1921    0.0000 O   0  0
   -4.7784    2.8239    0.0000 C   0  0
   -6.2708    2.6723    0.0000 C   0  0
   -7.1483    3.8888    0.0000 O   0  0
   -6.8856    1.3041    0.0000 C   0  0
   -8.3779    1.1524    0.0000 O   0  0
   -6.0082    0.0875    0.0000 C   0  0
   -4.5158    0.2391    0.0000 C   0  0
   -3.9010    1.6074    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 18  6  1  0
 18 19  1  0
 19  4  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
32448

> <plate>
HYCPK24640

> <well>
G8

> <supplier_cmpd_name>
Hematoxylin

> <ctcr_id>
21

> <supplier_cmpd_id>
HY-N0116

> <smiles>
Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O

> <pd_targets>
{PYK,TDP1,ALOX15,L3MBTL1,MAPT,RORC,ALDH1A1,MAPK1,ALD,TP53,POLB,CDK5,CDK5R1,FGB,KDM4E,TGR,HPGD,G6PD-6PGL,ALPG,MPI,ALPI,MCL1,GAA,KMT2A,MEN1,HSD17B10,CYP3A4,PRNP,RECQL,FFP,ALPL,MET,ERBB2,SRC,KIT,FGFR1,FL
T1,EGFR,KDR,REP}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Secreted protein","Surface antigen",Transferase,Hydrolase,Oxidoreductase,Reader,"Nuclear receptor",Kinase,Eraser,Phosph
atase,Isomerase,"Cytochrome P450","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Protein Kinase","Lysine demethylase",Bromodomain,"Cytochrome P450 family 3","MBT doma
in","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Jumonji domain-containing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC pro
tein kinase MAPK family","CMGC protein kinase CDK family","Cytochrome P450 3A4","CMGC protein kinase ERK1","CMGC protein kinase CDC2 subfamily","TK protein kinase group","Tyrosine protein kinase Met f
amily","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","B-cell lymphoma 2 (Bcl-2) protein family","3.2.1.- Gl
ycosidases","Cytochrome P450",Lipoxygenases,"1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family"
,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Catalytic receptors","Anti-infective targets","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) pr
oteins","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor f
amily","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Gene expression (Transcription)","Neuronal System","Immune System","Cell Cycle",Disease,"Metabolism of proteins","Developmental Biology","DNA Double-Strand Break Repair","Met
abolism of lipids","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","Cell Cycle Checkpoints","Base Excision Repair","Diseases of
 signal transduction by growth factor receptors and second messengers","Post-translational protein modification","Cytokine Signaling in Immune system","Diseases of metabolism","Metabolism of amino aci
ds and derivatives","Nervous system development","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Neurotransmitter recept
ors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","Oncogenic MAPK
 signaling","Post-translational modification: synthesis of GPI-anchored proteins","Asparagine N-linked glycosylation","Phospholipid metabolism","Signaling by Interleukins","Diseases of carbohydrate me
tabolism","Branched-chain amino acid catabolism","Axon guidance","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Transcr
iptional regulation by RUNX3","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement
 pathway","Signaling by RAS mutants","Biosynthesis of DHA-derived SPMs","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Glycer
ophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Glycogen storage diseases","NCAM signaling for neurite out-growth","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity"
,"Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Pa
tch Base Excision Repair","Signaling downstream of RAS mutants","Biosynthesis of D-series resolvins","Synthesis of substrates in N-glycan biosythesis","Synthesis of PA","Glycogen storage disease type 
II (GAA)","Biosynthesis of maresins","NCAM1 interactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Activity through Methylation","Activation of AMPK downstream of 
NMDARs","MAP kinase activation","Stabilization of p53","Synthesis of GDP-mannose","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 
ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated","Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Infectious disease","Signaling by NTRKs","Signaling
 by KIT in disease","Signaling by FGFR in disease","Signaling by VEGF","GPCR downstream signalling","SARS-CoV Infections","Semaphorin interactions","Signaling by NTRK1 (TRKA)","Drug resistance of KIT 
mutants","Signaling by FGFR1 in disease","VEGF ligand-receptor interactions","G alpha (q) signalling events","VEGFA-VEGFR2 Pathway","SARS-CoV-2 Infection","Sema4D in semaphorin signaling","Signalling 
to ERKs","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated
 cell proliferation","SARS-CoV-2 Genome Replication and Transcription","Sema4D mediated inhibition of cell attachment and migration","Sema4D induced cell migration and growth-cone collapse","Signallin
g to RAS","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","Replication of the SARS-CoV-2 genome","p38MAPK events"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{HEMATOXYLIN,Haematoxylin,NSC8662,517-28-2,517282,"7,11b-Dihydroindeno(2,1-c)chromene-3,4,6a,9,10(6H)-pentol","7,11bDihydroindeno(2,1c)chromene3,4,6a,9,10(6H)pentol","Hematoxylin, Trihydrate","7,11b-d
ihydro-6H-indeno(2,1-c)chromene-3,4,6a,9,10-pentol","7,11bdihydro6Hindeno(2,1c)chromene3,4,6a,9,10pentol",17647-60-8,17647608,Hydroxylrasilin,MLS000876743,CHEBI:51686,SMR,T1686,200010,S2384,Hematoxyli
n,HAEMATOXYLIN}

> <pdid>
PD002243

> <targets>
{Others,Amyloid-²}

> <classes>
{Others,Neuronal Signaling}

> <pubchem_cids>
{10603}

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.2491   -5.5022    0.0000 N   0  0
   -1.4850   -6.3508    0.0000 C   0  0
   -1.6812   -7.8379    0.0000 C   0  0
   -3.0671   -8.4116    0.0000 C   0  0
   -4.2569   -7.4981    0.0000 C   0  0
   -4.0607   -6.0110    0.0000 C   0  0
   -2.6748   -5.4373    0.0000 C   0  0
   -2.1742   -4.0242    0.0000 C   0  0
   -3.0159   -2.7826    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  1  0
 19 20  2  0
M  END
> <name>
CCI_2022

> <id>
32449

> <plate>
HYCPK24640

> <well>
I16

> <supplier_cmpd_name>
Indirubin

> <ctcr_id>
4732

> <supplier_cmpd_id>
HY-N0117

> <smiles>
Oc1[nH]c2ccccc2c1C3=Nc4ccccc4C3=O

> <pd_targets>
{CTRB1,SRC,CDK2,MDH,CDK1}

> <pathway_gtopdb>
{Enzyme,Kinase,Oxidoreductase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Src family","CMGC protein kinase CDK family","CMGC protein kinase CDC2 sub
family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Non-rec
eptor tyrosine kinases (nRTKs)","CDK1 subfamily","Src family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription",Mitotic,"Signaling by NTRKs","Generic Transcription Pat
hway","Regulation of mitotic cell cycle","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","Signalling to ERKs","Regulation of TP53 A
ctivity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Signalling to RAS","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic
 proteins","p38MAPK events","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated deg
radation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Indirubin,479-41-4,479414,"Indigo Red","Couroupitine B",Indigopurpurin,"(Z)-(2,3'-biindolinylidene)-2',3-dione","(Z)(2,3'biindolinylidene)2',3dione",906748-38-7,906748387,3-(3-oxo-1H-indol-2-ylidene)
-1H-indol-2-one,3(3oxo1Hindol2ylidene)1Hindol2one,UNII-V86L8P74GI,UNIIV86L8P74GI,NSC-105327,NSC105327,"C.I. 73200",UNII-1LXW6D3W2Z,UNII1LXW6D3W2Z,1LXW6D3W2Z,2H-Indol-2-on,2HIndol2on,SAM001246563,CPD00
0466311}

> <pdid>
PD003207

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10177}

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  1  0            999 V2000
    9.0976   -1.9616    0.0000 Br  0  0
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0  2  0  0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0  2  0  0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0  2  0  0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0  1  0  0  0
    3.7062   -0.8000    0.0000 O   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0  2  0  0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0  1  0  0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0  2  0  0  0
    1.9198    1.2752    0.0000 C   0  0  1  0  0  0
    1.2787    2.6313    0.0000 O   0  0
    2.5224    2.3752    0.0000 C   0  0  1  0  0  0
    3.9876    2.0494    0.0000 O   0  0
    4.4386    0.6189    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 O   0  0
   -3.1547   -2.8811    0.0000 C   0  0
   -2.1698   -4.0125    0.0000 O   0  0
   -4.6277   -3.1690    0.0000 C   0  0
   -5.6107   -2.0360    0.0000 C   0  0
   -7.0834   -2.3207    0.0000 C   0  0
   -7.5732   -3.7385    0.0000 C   0  0
   -6.5902   -4.8716    0.0000 C   0  0
   -5.1175   -4.5868    0.0000 C   0  0
   -4.1364   -5.7226    0.0000 N   0  0
   -4.6285   -7.1404    0.0000 C   0  0
   -3.6479   -8.2755    0.0000 O   0  0
   -6.1017   -7.4225    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  1  6
 25 24  1  6
 25 12  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  1
 26 28  1  0
 28 23  1  0
 28 29  1  6
 29 30  1  0
  6 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
CCI_2022

> <id>
32450

> <plate>
HYCPK24634

> <well>
H4

> <supplier_cmpd_name>
Lappaconitine (hydrobromide)

> <ctcr_id>
15983

> <supplier_cmpd_id>
HY-N0118

> <smiles>
Br.CCN1C[C@@]2(CC[C@H](OC)C34[C@@H]2CC(C13)[C@@]5(O)C[C@H](OC)[C@H]6C[C@@H]4[C@]5(O)[C@H]6OC)OC(=O)c7ccccc7NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Allapinine,HY-N0118,"Lappaconitine (hydrobromide)","Lappaconitine (hydrobromide)"}

> <pdid>
PD050065

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1976    2.9829    0.0000 C   0  0
    5.1903    1.4821    0.0000 C   0  0
    6.4859    0.7245    0.0000 C   0  0
    6.4808   -0.7755    0.0000 C   0  0
    7.7772   -1.5300    0.0000 C   0  0
    9.0789   -0.7845    0.0000 C   0  0
   10.3753   -1.5390    0.0000 O   0  0
    9.0841    0.7155    0.0000 C   0  0
    7.7877    1.4700    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 12 22  2  0
 22  7  1  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27  3  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
32451

> <plate>
HYCPK24641

> <well>
F3

> <supplier_cmpd_name>
Polydatin

> <ctcr_id>
1397

> <supplier_cmpd_id>
HY-N0120A

> <smiles>
OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O

> <pd_targets>
{MAPT,KDM4E,MAPK1,AKR1B1,PRKCZ,GAA,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","AGC prote
in kinase group","CMGC protein kinase MAPK family","AGC protein kinase PKC family","CMGC protein kinase ERK1","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Co
ntaining PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","ERK subfamily","Iota subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System",Metabolism,"Signal Transduction",Disease,"DNA Repair","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Signaling by Nuclear Rec
eptors","Diseases of metabolism","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","ESR-mediated signaling
","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid horm
ones","Extra-nuclear estrogen signaling","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","MyD88 cascad
e initiated on plasma membrane","Pregnenolone biosynthesis","Estrogen-stimulated signaling through PRKCZ","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Act
ivation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ICAM1}

> <broad_moa>
{"ICAM1 expression inhibitor"}

> <synonyms>
{(E/Z)-Piceid,(E/Z)Piceid,(E/Z)-Polydatin,(E/Z)Polydatin,27208-80-6,27208806,MFCD00210592,HMS3393A20,HMS3656A15,"Resveratrol 3-O-?-D-glucopyranoside","Resveratrol 3O?Dglucopyranoside",MCULE-6371207645
,MCULE6371207645,NCI60_034425,NCI60034425,NCI60-034425,"NCI60 034425",NCI60_034426,NCI60034426,NCI60-034426,"NCI60 034426",SY056143,FT-0630758,FT0630758,FT-0656773,FT0656773,T2938,T3427,S2391,Piceid,P
olydatin,Quercetin(Sophoretin)}

> <pdid>
PD001688

> <targets>
{"PI3K / PKC / Src-bcr-Abl"}

> <classes>
{}

> <pubchem_cids>
{393787}

$$$$
CCI_2022
  SciTegic11012413012D

 61 69  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0398   -1.4343    0.0000 O   0  0
  -14.9245   -0.2219    0.0000 C   0  0
  -16.4163   -0.3787    0.0000 C   0  0
  -17.2980    0.8349    0.0000 C   0  0
  -16.6879    2.2052    0.0000 C   0  0
  -15.1962    2.3620    0.0000 C   0  0
  -14.3145    1.1485    0.0000 O   0  0
  -14.5829    3.7318    0.0000 C   0  0
  -13.0909    3.8866    0.0000 O   0  0
  -17.5676    3.4212    0.0000 O   0  0
  -16.9553    4.7914    0.0000 C   0  0
  -17.8327    6.0080    0.0000 C   0  0
  -17.2179    7.3762    0.0000 C   0  0
  -15.7256    7.5279    0.0000 C   0  0
  -14.8481    6.3114    0.0000 C   0  0
  -15.4629    4.9431    0.0000 O   0  0
  -13.3558    6.4630    0.0000 C   0  0
  -15.1108    8.8961    0.0000 O   0  0
  -18.0954    8.5928    0.0000 O   0  0
  -19.3250    5.8564    0.0000 O   0  0
  -18.7898    0.6780    0.0000 O   0  0
  -17.0296   -1.7485    0.0000 O   0  0
  -18.5224   -1.9032    0.0000 C   0  0
  -19.1374   -3.2714    0.0000 C   0  0
  -20.6297   -3.4230    0.0000 C   0  0
  -21.5072   -2.2064    0.0000 C   0  0
  -20.8923   -0.8382    0.0000 C   0  0
  -19.4000   -0.6866    0.0000 O   0  0
  -21.7698    0.3784    0.0000 C   0  0
  -22.9995   -2.3580    0.0000 O   0  0
  -21.2446   -4.7912    0.0000 O   0  0
  -18.2600   -4.4880    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 36 44  1  0
 28 45  1  0
 27 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 49 55  1  0
 48 56  1  0
 20 57  1  0
 12 58  1  0
  6 59  1  0
  5 60  1  0
 60 61  1  0
 61  2  1  0
M  END
> <name>
CCI_2022

> <id>
32452

> <plate>
HYCPK24641

> <well>
D21

> <supplier_cmpd_name>
Dioscin

> <ctcr_id>
7827

> <supplier_cmpd_id>
HY-N0124

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

> <pd_targets>
{CXCR3,SLCO1B3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Chemokine receptor","SLC21
/SLCO family of organic anion transporting polypeptides","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Chemokine receptors","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Peptide ligand-binding receptors","Recycling of bile acids and salts","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{905760,19057-60-4,19057604,CHEMBL4303704,SW222232-1,SW2222321,BRD-K37723606-001-01-5,BRDK37723606001015,T3895,T6473,S2379,"Polyphyllin I",Dioscin}

> <pdid>
PD012045

> <targets>
{Akt,Apoptosis,Autophagy,JNK,mTOR,PDK-1}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR}

> <pubchem_cids>
{129010051}

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
32453

> <plate>
HYCPK24645

> <well>
C5

> <supplier_cmpd_name>
Xanthone

> <ctcr_id>
1246

> <supplier_cmpd_id>
HY-N0126

> <smiles>
O=C1c2ccccc2Oc3ccccc13

> <pd_targets>
{CYP3A4,KDM4E,MAOA,CASP7,ALDH1A1,HPGD,HSD17B10,MAPT,SMN1,CASP1,GLA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Eraser,Oxidoreductase,Protease,Reader,Hydrolase,"Cytochrome P450 family 3","Lysine demethylase","Cysteine protease","Methyl-l
ysine/arginine binding protein","Cytochrome P450 family 3A","Jumonji domain-containing","Cysteine protease CD clan","Tudor domain","Cytochrome P450 3A4","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Catecholamine turnover","Peptidases and proteinases","Eicosanoid turnover","CYP3 family","1.14.11.- Histone demethylases","CD: Cysteine (C) Pe
ptidases","Prostaglandin synthases","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Programmed Cell Death","Neuronal System","Metabolism of RNA","Gene expression (Transcription)","Metabolism of lipids","Biological oxidations",Apoptosis,"Metabolism of amino acids and deri
vatives","Transmission across Chemical Synapses","Metabolism of non-coding RNA","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalizati
on of compounds","Intrinsic Pathway for Apoptosis","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","snRNP Assembly","Generic Transcription Path
way","Sphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Amine Oxidase reactions","Apoptotic factor-mediated response","Ethanol oxidation","Activation of NMDA receptors and postsynaptic even
ts","Transcriptional Regulation by TP53","Glycosphingolipid metabolism","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Cytochrome c-mediated apo
ptotic response","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresin-like SPMs","Activation of caspa
ses through apoptosome-mediated cleavage","Activation of AMPK downstream of NMDARs","TP53 Regulates Transcription of Caspase Activators and Caspases"}

> <broad_targets>
{}

> <broad_moa>
{"antimalarial agent"}

> <synonyms>
{XANTHONE,9H-Xanthen-9-one,9HXanthen9one,90-47-1,90471,Xanthen-9-one,Xanthen9one,9-Xanthenone,9Xanthenone,"Benzophenone oxide",9-Oxoxanthene,9Oxoxanthene,Genicide,Xanthenone,9-Xanthone,9Xanthone,"Diph
enylene ketone oxide",Dibenzo-gamma-pyrone,Dibenzogammapyrone,"Xanthene, 9-oxo-","Xanthene, 9oxo","9H-Xanthene, 9-oxo-","9HXanthene, 9oxo",UNII-9749WEV0CA,UNII9749WEV0CA,MFCD00005060,T2982,200523,Xant
hone}

> <pdid>
PD002208

> <targets>
{Apoptosis,Bacterial,Fungal,Influenza Virus}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{7020}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
CCI_2022

> <id>
32454

> <plate>
HYCPK24637

> <well>
K8

> <supplier_cmpd_name>
Synephrine

> <ctcr_id>
3322

> <supplier_cmpd_id>
HY-N0132

> <smiles>
CNCC(O)c1ccc(O)cc1

> <pd_targets>
{AMPC,THPO,ALDH1A1,BLM,CHRM1,SMN1,HTR1A,NMUR2,HIF1A,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)","Methyl-lysine
/arginine binding protein","Peptide receptor (family A GPCR)","Monoamine receptor","Tudor domain","Short peptide receptor (family A GPCR)","Acetylcholine receptor","Serotonin receptor","Neuromedin U r
eceptor","Transcription factor","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Neuromedin U receptors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subse
t"}

> <pathway_reactome>
{Hemostasis,Metabolism,"DNA Repair","Signal Transduction","Metabolism of RNA","Platelet activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Signaling by G
PCR","Metabolism of non-coding RNA","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","snRNP Assembly","Ethanol oxidat
ion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors",
"Peptide ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand excha
nge","Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 
- arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Synephrine,Oxedrine,94-07-5,94075,p-Synephrine,pSynephrine,Parasympatol,Sympaethamine,Sympatol,Sympaethamin,Analeptin,Simpatol,Simpalon,Synephrin,Synthenate,(+/-)-Synephrine,(+/)Synephrine,Sympathol,
p-Oxedrine,pOxedrine,4-(1-Hydroxy-2-(methylamino)ethyl)phenol,4(1Hydroxy2(methylamino)ethyl)phenol,Ethaphene,DL-SYNEPHRINE,DLSYNEPHRINE,T1287,S2362,SAM001246896,Prestw-1088,CPD000059111,"(+,-)-Synephr
ine"}

> <pdid>
PD000201

> <targets>
{Androgen Receptor,Adrenergic Receptor,Endogenous Metabolite}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{7172}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 13  1  0
 26 27  1  0
 27  9  1  0
M  END
> <name>
CCI_2022

> <id>
32455

> <plate>
HYCPK24645

> <well>
D14

> <supplier_cmpd_name>
Tangeretin

> <ctcr_id>
1740

> <supplier_cmpd_id>
HY-N0133

> <smiles>
COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <pd_targets>
{OPRD1,CYP3A4,OPRM1,ALDH1A1,KMT2A,MEN1,ABCG2,ABCB1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,Reader,"Primary active transporter","Peptide receptor (family A GP
CR)","Cytochrome P450 family 3",Bromodomain,"ATP-binding cassette","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","ABCG subfamily","ABCB subfamily","Opioid receptor","Cytochrome 
P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Opioid receptors","CYP3 family","ABCG subfamily","ABCB subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","GPCR ligand binding","Biosynthesis of specialized proresolving
 mediators (SPMs)","GPCR downstream signalling","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs",
"G alpha (i) signalling events","Ethanol oxidation","Peptide ligand-binding receptors","Biosynthesis of maresins","Opioid Signalling","Biosynthesis of maresin-like SPMs","G-protein activation"}

> <broad_targets>
{}

> <broad_moa>
{"cell cycle inhibitor"}

> <synonyms>
{Tangeretin,481-53-8,481538,Tangeritin,Ponkanetin,Pentamethoxyflavone,"4',5,6,7,8-Pentamethoxyflavone","4',5,6,7,8Pentamethoxyflavone","5,6,7,8,4'-Pentamethoxyflavone","5,6,7,8,4'Pentamethoxyflavone",
"Tangeretin (6CI)","4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-","4H1Benzopyran4one, 5,6,7,8tetramethoxy2(4methoxyphenyl)",5,6,7,8-tetramethoxy-2-(4-met,8tetramethoxy2(4met,T2842,
1505269,TANGERITIN}

> <pdid>
PD000531

> <targets>
{Apoptosis,Notch}

> <classes>
{Apoptosis,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{68077}

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 21  5  2  0
M  END
> <name>
CCI_2022

> <id>
32456

> <plate>
HYCPK24633

> <well>
O6

> <supplier_cmpd_name>
Tanshinone I

> <ctcr_id>
1073

> <supplier_cmpd_id>
HY-N0134

> <smiles>
Cc1coc2c3ccc4c(C)cccc4c3C(=O)C(=O)c12

> <pd_targets>
{CES2,MAPT,CES1,EED,EZH2,SUZ12,RAD51,ALD,RORC,PTPN6,POLB,PTPN11,BLM,PROTEASE,TGR,SKA,AKR1B1,EPAS1,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Transcription factor",Hydrolase,Writer,"Nuclear receptor",Phosphatase,Protease,Kinase,Oxidoreductase,"Protein methyltra
nsferase","Nuclear hormone receptor subfamily 1","Protein Phosphatase","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Tyrosine protein phosphatase","Cysteine protease PAC clan","N
uclear hormone receptor subfamily 1 group F member 3","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Hydrolases,"Anti-infective targets","Nuclear hormone receptors","1.-.-.- Oxidoreductases","Viral protein targets","1F. Retinoic acid-related orphans","Corona
virus (CoV) proteins"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"DNA Repair","Gene expression (Transcription)","Immune System","Biological oxidations","Transmission across Chemical Synapses","Infectious disease","DNA Double-St
rand Break Repair","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Base Excision Repair","Innate Immune System","Metabolism of lipids","Phase I - Functionalization of compound
s","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Homology Directed Repair","Generic Transcription Pathway","Interferon Signaling","Resolution of Abasic Sites
 (AP sites)","Toll-like Receptor Cascades","Metabolism of steroids","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Interferon alpha/beta signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Toll Like Receptor 4 (TL
R4) Cascade","Metabolism of steroid hormones","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Imm
une Response and Cell Migration","Regulation of IFNA signaling","PCNA-Dependent Long Patch Base Excision Repair","MyD88-independent TLR4 cascade","Pregnenolone biosynthesis","Activation of AMPK downst
ream of NMDARs","Replication of the SARS-CoV-1 genome","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Presynaptic phase of homologous DNA pairing and strand excha
nge","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{IFNG}

> <broad_moa>
{"AP inhibitor"}

> <synonyms>
{"Tanshinone I",568-73-0,568730,"Tanshinone A","Tanshinon I",Tanshinone,"1,6-Dimethylphenanthro(1,2-b)furan-10,11-dione","1,6Dimethylphenanthro(1,2b)furan10,11dione",Tanshinone-I,TanshinoneI,UNII-03UU
H3J385,UNII03UUH3J385,C18H12O3,"1,6-dimethylnaphtho(1,2-g)(1)benzofuran-10,11-dione","1,6dimethylnaphtho(1,2g)(1)benzofuran10,11dione",MLS000697676,03UUH3J385,1,6-Dimethyl-phenan,6Dimethylphenan,T2907
,S2364}

> <pdid>
PD071636

> <targets>
{Others,Phospholipase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{114917}

$$$$
CCI_2022
  SciTegic11012413012D

 52 56  0  0  1  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9224   -8.2248    0.0000 C   0  0  2  0  0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -2.6155   -5.9793    0.0000 C   0  0  1  0  0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0964    0.7413    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4946    3.7544    0.0000 O   0  0
    7.7945    3.0042    0.0000 C   0  0
    9.0946    3.7540    0.0000 C   0  0
   10.3938    3.0042    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8888    5.2533    0.0000 O   0  0
    2.5868    5.9998    0.0000 C   0  0
    2.5813    7.5006    0.0000 C   0  0
    1.2800    8.2467    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9120   -5.2248    0.0000 C   0  0  2  0  0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -5.2137   -5.9703    0.0000 C   0  0  2  0  0  0
   -6.5101   -5.2158    0.0000 O   0  0
   -5.2189   -7.4703    0.0000 C   0  0  1  0  0  0
   -6.5205   -8.2158    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 14  1  0
 24 25  1  0
 25 11  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 40  2  0
 40 27  1  0
  9 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45  7  1  0
 45 46  1  6
  4 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51  2  1  0
 51 52  1  6
M  END
> <name>
CCI_2022

> <id>
32457

> <plate>
HYCPK24638

> <well>
A17

> <supplier_cmpd_name>
Troxerutin

> <ctcr_id>
4705

> <supplier_cmpd_id>
HY-N0139

> <smiles>
C[C@@H]1O[C@@H](OC[C@H]2OC(OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{7085-55-4,7085554,Spectrum2_000529,Spectrum2000529,Spectrum2-000529,"Spectrum2 000529",Spectrum3_001080,Spectrum3001080,Spectrum3-001080,"Spectrum3 001080",Spectrum4_001233,Spectrum4001233,Spectrum4-
001233,"Spectrum4 001233",Spectrum5_000360,Spectrum5000360,Spectrum5-000360,"Spectrum5 000360",BSPBio_002700,BSPBio002700,BSPBio-002700,"BSPBio 002700",KBioGR_001726,KBioGR001726,KBioGR-001726,"KBioGR
 001726",SPECTRUM1505245,SPBio_000517,SPBio000517,SPBio-000517,"SPBio 000517",KBio3_001920,KBio3001920,KBio3-001920,"KBio3 001920",CHEBI:110198,HMS1922N19,Pharmakon1600-01505245,Pharmakon160001505245,
CCG-39601,CCG39601,NSC758937,NSC-758937,SBI-0207027.P001,SBI0207027.P001,A,1505245,TROXERUTIN}

> <pdid>
PD000549

> <targets>
{NOD-like Receptor (NLR)}

> <classes>
{vasoprotectant,Immunology/Inflammation}

> <pubchem_cids>
{6710736}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 14  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 13  1  0
 26 27  1  6
 10 28  1  0
 28  5  1  0
 28 29  1  0
 29  2  1  0
 29 30  1  6
  4 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32458

> <plate>
HYCPK24641

> <well>
D17

> <supplier_cmpd_name>
Ursolic acid

> <ctcr_id>
7503

> <supplier_cmpd_id>
HY-N0140

> <smiles>
C[C@@H]1C[C@H](C2CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ursolic acid (Malol)",SCHEMBL1699371,s2370,AKOS022168209,CCG-269305,CCG269305,"CCG 269305",NCGC00386159-01,NCGC0038615901,"NCGC00386159 01",AS-13246,AS13246,"AS 13246",H719,S2370,"Ursolic Acid"}

> <pdid>
PD021643

> <targets>
{Others,Autophagy,Endogenous Metabolite}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{49867942}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    2.3845   -1.0639    0.0000 C   0  0
    0.9505   -0.6239    0.0000 C   0  0
    0.0193   -1.6914    0.0000 C   0  0
    0.8161   -2.8890    0.0000 C   0  0
    2.1249   -2.0240    0.0000 C   0  0
    3.6053   -2.3011    0.0000 C   0  0
    3.2537   -3.7593    0.0000 C   0  0
    5.0155   -2.7190    0.0000 O   0  0
    4.7140   -1.1756    0.0000 C   0  0
    4.6908    0.4141    0.0000 C   0  0  1  0  0  0
    5.9261    1.2548    0.0000 O   0  0
    5.5220    2.6993    0.0000 C   0  0
    6.4532    3.8753    0.0000 O   0  0
    4.0233    2.7614    0.0000 C   0  0
    3.2012    4.0160    0.0000 C   0  0
    3.4846    1.3694    0.0000 C   0  0  2  0  0  0
    2.2573    0.6284    0.0000 C   0  0
    0.7787    0.7789    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  6  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 10  1  0
 16 17  1  1
 17 18  1  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
32459

> <plate>
HYCPK24643

> <well>
G6

> <supplier_cmpd_name>
Parthenolide

> <ctcr_id>
6565

> <supplier_cmpd_id>
HY-N0141

> <smiles>
C\C1=C/CCC2(C)OC2[C@H]3OC(=O)C(=C)[C@@H]3CC1

> <pd_targets>
{LMNA,RORC,LEF,STAT6,TP53,FTL,CYP3A4,CYP1A2,KMT2A,MEN1,MAPT,NFO,ALDH1A1,GMNN,PMP22,MTOR,MURA,CASP1,PTGS2,MYB,NFKB1,NFKB2,RELA,HTR2A,NOS2,NLRP3}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor",Protease,"Nuclear receptor","Cytochrome P450",Reader,
Hydrolase,Oxidoreductase,Kinase,Transferase,"Family A G protein-coupled receptor","Cysteine protease","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 3","Cytochrome P
450 family 1",Bromodomain,"Protein Kinase","Small molecule receptor (family A GPCR)","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome 
P450 family 3A","Cytochrome P450 family 1A","Atypical protein kinase group","Cysteine protease CD clan","Monoamine receptor","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group 
F member 3","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cysteine protease C14 family","Serotonin receptor","Atypical protein kinase
 FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Nuclear hormone receptors","Transcription factors","Cytochrome P450","Kinases (EC 2.7.x.x)","Peptidases and proteinases","Eicosanoid turnover","G protein-co
upled receptors","L-Arginine turnover","Catalytic receptors","1F. Retinoic acid-related orphans","STAT transcription factors","CYP3 family","CYP1 family",Atypical,"CD: Cysteine (C) Peptidases",Cycloox
ygenase,"5-Hydroxytryptamine receptors","Nitric oxide synthases","Pattern recognition receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","C14: Caspase","NOD-like receptor famil
y","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Immune System","Vesicle-mediated transport",Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Mitotic,"RNA Polymerase 
II Transcription","Infectious disease","Innate Immune System","Cell Cycle Checkpoints","Membrane Trafficking","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Ne
rvous system development","Signaling by GPCR","M Phase","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytosolic sensors of pathogen-associated DNA","G1/S DNA Damage Checkpo
ints","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal t
ransmission","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Infection with Mycobacterium tuberculosis","Leishmania infec
tion","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","STING mediated induction of host immune responses","p53-Dependent G1/S DNA damage 
checkpoint","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Ethanol oxid
ation","G1/S Transition","Transcriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Response of Mtb to phagocytosis","Cell recruitment (pro-inflamm
atory response)","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","STAT6-mediated induction of chemokines","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins",Xeno
biotics,"Post NMDA receptor activation events","Activation of the pre-replicative complex","Regulation of TP53 Activity","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of DPAn-3 SPMs
","Amine ligand-binding receptors","Suppression of phagosomal maturation","Purinergic signaling in leishmaniasis infection","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of m
aresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","TP53 Regulates Transcrip
tion of Caspase Activators and Caspases","Serotonin receptors","Inhibition of nitric oxide production","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP
1","Regulation of TP53 Degradation"}

> <broad_targets>
{IKBKB,RELA}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{parthenolide,TNP00292,SPECTRUM1503640,CHEMBL2357484,SCHEMBL14029484,HMS501J11,CCG-39638,CCG39638,AKOS024282620,SDCCGMLS-0066720.P001,SDCCGMLS0066720.P001,NCGC00017350-02,NCGC0001735002,NCGC00142528-0
1,NCGC0014252801,ST057249,1503640,PARTHENOLIDE}

> <pdid>
PD002642

> <targets>
{}

> <classes>
{"5HT antagonist",antineoplastic,"smooth muscle relaxant"}

> <pubchem_cids>
{5702252}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6159    7.4949    0.0000 O   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0105    6.0017    0.0000 C   0  0
    0.0131    7.5017    0.0000 O   0  0
   -1.2908    5.2540    0.0000 C   0  0
   -2.5895    6.0062    0.0000 C   0  0
   -3.8908    5.2585    0.0000 C   0  0
   -5.1899    6.0085    0.0000 C   0  0
   -6.4890    5.2585    0.0000 C   0  0
   -6.4890    3.7585    0.0000 C   0  0
   -7.7881    3.0085    0.0000 O   0  0
   -5.1900    3.0085    0.0000 C   0  0
   -3.8909    3.7584    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  3  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
32460

> <plate>
HYCPK24644

> <well>
K10

> <supplier_cmpd_name>
Phlorizin

> <ctcr_id>
7796

> <supplier_cmpd_id>
HY-N0143

> <smiles>
OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)C(O)C(O)C1O

> <pd_targets>
{SLC5A1,SLC28A2,HPGD,SLC5A2,EPHX2,SLC5A11,PNLIP,PPO2,SLC5A4,SLC28A3,SLC5A3}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Protease,Hydrolase,Oxidoreductase,"SLC superfamily of solute carriers","Serine protease","SLC05 family of sodium-dependent glucose transporters","SLC2
8 and SLC29 families of nucleoside transporters","Serine protease SC clan","SLC28 Na+-coupled nucleoside transport family","Serine protease S33 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Eicosanoid turnover",Hydrolases,"SLC5 family of sodium-dependent glucose transporters","SLC28 and SLC29 families of nucleoside transporters"
,"Prostaglandin synthases","Hexose transporter family","SLC28 family","Sodium <i>myo</i>-inositol cotransporter transporters"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Metabolism of lipids","Metabolism of vitamins and cofactors","SLC t
ransporter disorders","Transport of vitamins",nucleosides,"and related molecules","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions an
d amine compounds","Metabolism of fat-soluble vitamins","Cellular hexose transport","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Transport of nucleosides and free purine
 and pyrimidine bases across the plasma membrane","Biosynthesis of DHA-derived SPMs","Defective SLC5A2 causes renal glucosuria (GLYS1)","Inositol transporters","Retinoid metabolism and transport","Bio
synthesis of D-series resolvins","Biosynthesis of maresins"}

> <broad_targets>
{SLC5A1,SLC5A11,SLC5A2,SLC5A3}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{CHEMBL4303464,ZINC13521023,SW219344-1,SW2193441,S2343,Phlorizin}

> <pdid>
PD002007

> <targets>
{Na+/K+ ATPase,SGLT}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{25791508}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32461

> <plate>
HYCPK24644

> <well>
A14

> <supplier_cmpd_name>
Piperine

> <ctcr_id>
4023

> <supplier_cmpd_id>
HY-N0144

> <smiles>
O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3

> <pd_targets>
{MAOA,ALDH1A1,TRPV1,KDM4E,MAPK1,MAOB,HSD17B10,NPC1,RAB9A,RORC,TGR,AMPC,HPGD,SMN1,CYP3A4,CTSD,ALOX5,GABRA1,GABRB2,GABRG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Epigenetic regulator",Transporter,"Transcription factor",Oxidoreductase,"Voltage-gated ion channel",Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Cytochrome P450",Protease,
"Ligand-gated ion channel","Primary active transporter","Transient receptor potential channel","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine bind
ing protein","Cytochrome P450 family 3","Aspartic protease","GABA-A receptor","ATP-binding cassette","Jumonji domain-containing","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group
 F","Tudor domain","Cytochrome P450 family 3A","Aspartic protease AA clan","ABCB subfamily","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3
A4","Aspartic protease A1A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Catecholamine turnover","Voltage-gated ion channels","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Nuclear 
hormone receptors","Eicosanoid turnover","Cytochrome P450","Peptidases and proteinases","ATP-binding cassette transporter family","Transient Receptor Potential channels","1.14.11.- Histone demethylase
s","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type cholesterol transporters","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","AA: Aspartic (A) Peptidases",L
ipoxygenases,"ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","A1: Pepsin","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Signal Transduction","Gene expression (Transcription)","Metabolism of RNA","Biological oxidations","Ion channel transport","Innate Immune Sy
stem","Metabolism of amino acids and derivatives","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases","RNA Polymerase II Transcription","Metabolism of lipids","Metaboli
sm of non-coding RNA","Signaling by Nuclear Receptors","Abacavir transport and metabolism","Phase I - Functionalization of compounds","Stimuli-sensing channels","Toll-like Receptor Cascades","Branched
-chain amino acid catabolism","Plasma lipoprotein clearance","Rho GTPase cycle","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","ESR-mediat
ed signaling","Abacavir transmembrane transport","Amine Oxidase reactions","Ethanol oxidation","TRP channels","Toll Like Receptor 5 (TLR5) Cascade","LDL clearance","RHOBTB GTPase Cycle","Transcription
al regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Estrogen-dependent gene expression","Biosynthesis of DPA-derived SPMs","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and 
MAOB","MyD88 cascade initiated on plasma membrane","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Biosynth
esis of DPAn-3 SPMs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK t
argets","ERKs are inactivated"}

> <broad_targets>
{MAOA,MAOB,TRPV1}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{piperine,94-62-2,94622,1-Piperoylpiperidine,1Piperoylpiperidine,Piperin,Bioperine,"(E,E)-1-piperoylpiperidine","(E,E)1piperoylpiperidine","FEMA No. 2909","N-((E,E)-Piperoyl)piperidine","N((E,E)Pipero
yl)piperidine",7780-20-3,7780203,"Piperidine, 1-piperoyl-, (E,E)-","Piperidine, 1piperoyl, (E,E)",UNII-U71XL721QK,UNIIU71XL721QK,(2E,4E)-5-(1,4E)5(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent,3benzodiox
ol5yl)1piperidin1ylpent,T3002,1500873,Piperine,PIPERINE}

> <pdid>
PD001540

> <targets>
{Autophagy,Endogenous Metabolite,P-glycoprotein}

> <classes>
{analeptic,antibacterial,Autophagy,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{638024}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18  7  1  0
 18 12  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  3  1  0
 30 31  1  0
M  END
> <name>
CCI_2022

> <id>
32462

> <plate>
HYCPK24637

> <well>
M4

> <supplier_cmpd_name>
Puerarin

> <ctcr_id>
5298

> <supplier_cmpd_id>
HY-N0145

> <smiles>
OCC1OC(Oc2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3656O07,A823381,S2346,Puerarin}

> <pdid>
PD010750

> <targets>
{Others,5-HT Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6166169}

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    7.5987   -1.1263    0.0000 O   0  0
    5.0987   -1.1263    0.0000 O   0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15  4  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
 11 24  1  0
M  END
> <name>
CCI_2022

> <id>
32463

> <plate>
HYCPK24643

> <well>
H13

> <supplier_cmpd_name>
Quercetin (dihydrate)

> <ctcr_id>
557

> <supplier_cmpd_id>
HY-N0146

> <smiles>
O.O.Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{CDK1,THRB,KMT2A,MEN1,USP2,RECQL,TSHR,FFP,LEF,ALOX15,CYP2C9,CYP1A2,HIF1A,HSD17B10,CYP3A4,KDM4E,GAA,POLB,FTL,AMPC,PTPN1,POL,FABZ,PIK3R1,FABI,CD38,MMP13,MPO,FLT3,PLAU,AURKB,XDH,LAP3,ACHE,NA,CSNK2A1,BCHE
,CA4,CA5A,CA5B,RET,CA1,MAPK14,MAPK10,EGFR,AKR1B1,HSD17B2,PIM1,ALOX5,ALOX12,PRSS1,PRSS2,PRSS3,AXL,NUAK1,EPHX2,PIK3CG,CA2,BACE1,CYP1B1,MAPT,CYP2C19,ALDH1A1,DPP3,CA3,PLK1,CYP1A1,CSNK2A2,CSNK2B,PMP22,ALD,
STAT6,CHRM1,CYP2D6,S,ADORA1,ADORA2A,PYGL,GLO1,ALK,DAPK1,NANH,ABCG2,AKR1C21,DPP4,HIF1AN,CA12,LPO,ELANE,MGAM,MGAM2,SI,IP6K2,CYP2C8,MAOB,PDE2A,PKN1,NEK2,UREB,MAPK1,CDK6,MMP2,MMP3,GSK3B,STK33,DRD4,AKR1A1,
CDK2,CYP19A1,APP,ELAVL3,MDH,GSK3A,FABG,MMP9,F2,SORD,HPGD,NPSR1,CALM1,GLR1,CDK5,ELAVL1,CTRB1,AKT1,NFKB1,APEX1,CELA1,REP,LCK,PREP,SRC,IPMK,ATP2A1,AVPR2,IGF1R,TOP2A,KDR,CA9,MMP12,NEK6,BLM,CAMK2B,PLA2G1B,
ABCB1,UREA,AMY1A,BRAF,SYK,LMNA,MAOA,PTGS1,PTGS2,CDK5R1,DDLB,MET,GALK1,DXR,PPO2,CTRC,CA7,CA14,KDM1A,CA6,PTK2,CA13,CSNK2A3,CCND1,CDK4,CCNB1,CCNB2,CCNB3,SLC16A1,CCR4,SLC2A2,ABCC4,PSMB5,GPR35,NOS2,NT5E,SL
C16A7,CXCR1,ABCC1,ADORA3,TRPC5,NOX4,SLC2A4,NQO2,CEBPB,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Unclassified protein","Other cytosolic protein",Transporter,"Other nuclear protein","Ion channel",Kinase,"Nuclear receptor",R
eader,Protease,"Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Cytochrome P450",Eraser,Hydrolase,Phosphatase,Lyase,"Primary active transporter",Phosphodiesterase,Isomerase,Ligase,"El
ectrochemical transporter","Voltage-gated ion channel","Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Metallo protease","Cy
tochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Serine protease","Aspartic protease","Small molecule receptor (family A GPCR)"
,"ATP-binding cassette","Phosphodiesterase 2","Cytochrome P450 family 19","P-type ATPase","SLC superfamily of solute carriers","Threonine protease","Transient receptor potential channel","CMGC protein
 kinase group","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Metallo protease MAM clan","TK protein kinase group","Serine protease PA clan","Other protein kinase group","Metal
lo protease MF clan","CAMK protein kinase group","Serine protease SC clan","Aspartic protease AA clan","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Nucleotide-like rec
eptor (family A GPCR)","TKL protein kinase group","ABCG subfamily","Phosphodiesterase 2A","AGC protein kinase group","Cytochrome P450 family 19A","Short peptide receptor (family A GPCR)","Calcium ATPa
se","ABCB subfamily","Lysine-specific demethylase","SLC16 family of monocarboxylate transporters","Chemokine receptor","SLC02 family of hexose and sugar alcohol transporters","ABCC subfamily","Threoni
ne protease PBT clan","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prote
ase C19 family","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 1A1","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M10A subfamily","Tyrosine protein kinas
e PDGFR family","Serine protease S1A subfamily","Other protein kinase AUR family","Metallo protease M17 family","Other protein kinase CK2 family","Tyrosine protein kinase Ret family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase EGFR family","CAMK protein kinase PIM family","Tyrosine protein kinase Axl family","CAMK protein kinase CAMK1 family","Serine protease S33 family","Aspartic p
rotease A1A subfamily","Cytochrome P450 1B1","Cytochrome P450 2C19","Metallo protease M49 family","Other protein kinase PLK family","Acetylcholine receptor","Cytochrome P450 2D6","Adenosine receptor",
"TKL protein kinase STKR family","CAMK protein kinase DAPK family","Serine protease S9B subfamily","Cytochrome P450 2C8","AGC protein kinase PKN family","Other protein kinase NEK family","CMGC protein
 kinase GSK family","CAMK protein kinase unique family","Dopamine receptor","Cytochrome P450 19A1","Neuropeptide receptor","AGC protein kinase AKT family","Tyrosine protein kinase Src family","Serine 
protease S9A subfamily","Vasopressin and oxytocin receptor","Tyrosine protein kinase InsR family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK2 family","TKL protein kinase RAF fami
ly","Tyrosine protein kinase Syk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Fak family","CC chemokine receptor","Threonine protease T1A subfamily","Kynurenic acid receptor",
"CXC chemokine receptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CAMK prot
ein kinase NuaK subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","Eicosanoid turnove
r","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases",Phosphatases,"Glycerophospholipid turnover","Abscisic acid receptor complex","1.-.-.- Oxidoreductases","Catalytic receptors","
Acetylcholine turnover","Carbonic anhydrases",Hydrolases,"Transcription factors","Anti-infective targets","ATP-binding cassette transporter family","Catecholamine turnover","Cyclic nucleotide turnover
/signalling","P-type ATPases","DNA topoisomerases","SLC superfamily of solute carriers","L-Arginine turnover","Adenosine turnover","Voltage-gated ion channels","NADPH oxidases","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","Glycoprotein hormone receptors",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP1 family","CYP3 family
","1.14.11.- Histone demethylases","Protein tyrosine phosphatases non-receptor type (PTPN)","Phosphatidylinositol kinases","MA: Metallo (M) Peptidases","Receptor kinases","PA: Serine (S) Peptidases","
MF: Metallo (M) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","AA: Aspartic (A) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","STAT transcriptio
n factors","Acetylcholine receptors (muscarinic)","Viral protein targets","Adenosine receptors","ABCG subfamily","SC: Serine (S) Peptidases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","AGC: C
ontaining PKA",PKG,"PKC families","Dopamine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","Neuropeptide S receptor","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","V
asopressin and oxytocin receptors","Phospholipase A<sub>2</sub>","ABCB subfamily","SLC16 family of monocarboxylate transporters","Chemokine receptors","SLC2 family of hexose and sugar alcohol transpor
ters","ABCC subfamily","PB: Threonine (T) Peptidases","Orphan and other 7TM receptors","Nitric oxide synthases","Transient Receptor Potential channels",Cyclooxygenase,"1I. Vitamin D receptor-like rece
ptors","Cyclin-dependent kinase (CDK) family","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","TK: Tyrosine kinase","S1: Chymotrypsin","Other protein kinases","M17: Leucyl aminopepti
dase","Mitogen-activated protein kinases (MAP kinases)","PIM family","CAMK-like (CAMKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","A1: Pepsin","M49: Dipeptidyl-peptidase III","Co
ronavirus (CoV) proteins","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","CAMK-unique family","Akt (Protein
 kinase B","PKB) family","CAMK2 family","TKL: Tyrosine kinase-like","Class I transporters","T1: Proteasome","Class A Orphans","CDK1 subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) f
amily","Casein kinase 2 (CK2) family","p38 subfamily","JNK subfamily","NuaK subfamily","Polo-like kinase (PLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","ERK subfamily","CD
K4 subfamily","GSK subfamily","CDK5 subfamily","Non-receptor tyrosine kinases (nRTKs)","RAF family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type II RTKs: Insuli
n receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fak family"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Gene expression (Transcription)",Disease,Metabolism,"Cellular responses to external stimuli","DNA Repair","Vesicle-mediated transport","Immune System","Signal T
ransduction","Transport of small molecules","Developmental Biology","Neuronal System","Programmed Cell Death",Hemostasis,"Metabolism of RNA","Extracellular matrix organization",Mitotic,"Post-translati
onal protein modification","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Biological oxidations","Cellular responses to stress","Metabolism of amino acids and derivativ
es","Diseases of metabolism","Base Excision Repair","Membrane Trafficking","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","In
nate Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Nervous system development","Cytoki
ne Signaling in Immune system","Signaling by GPCR","Amyloid fiber formation","Transmission across Chemical Synapses","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron
 transport",Apoptosis,"Abacavir transport and metabolism","Peptide hormone metabolism","Platelet homeostasis","Signaling by Rho GTPases","Diseases of hemostasis","Processing of Capped Intron-Containin
g Pre-mRNA","Inositol phosphate metabolism","Degradation of the extracellular matrix","DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Disorders of transmembrane transp
orters","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport","Regulation of mitotic cell cycle",SUMOylation,"Generic Transcription Pathway","Leishmania infection","
Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid
 catabolism","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding","Signaling by FGFR in disease","Metabolism of water-soluble vitamins an
d cofactors","ROS and RNS production in phagocytes","Signaling by Insulin receptor","Neutrophil degranulation","M Phase","Nucleobase catabolism","Phospholipid metabolism","Erythrocytes take up carbon 
dioxide and release oxygen","Axon guidance","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","FLT3 signaling in disease","Signaling by VE
GF","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associate
d DNA","GPCR ligand binding","SARS-CoV Infections","Glycogen metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Caspase activation via extrinsic apoptotic signalling pathway","Abacavir tra
nsmembrane transport","Incretin synthesis",secretion,"and inactivation","Complement cascade","Interferon Signaling","Nitric oxide stimulates guanylate cyclase","RHO GTPase Effectors","Influenza Infect
ion","Mitotic G1 phase and G1/S transition","Phase II - Conjugation of compounds","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Fructose metabolism","mRNA Splicing","
HIV Infection","Signaling by NTRKs","Synthesis of IPs in the nucleus","Platelet calcium homeostasis","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Collagen degradation","Homolog
y Directed Repair","Diseases of glycosylation","PIP3 activates AKT signaling","SLC transporter disorders","Response to elevated platelet cytosolic Ca2+","Infection with Mycobacterium tuberculosis","Fa
tty acid metabolism","Cellular hexose transport","Cellular Senescence","APC/C-mediated degradation of cell cycle proteins","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP
53","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydrox
ylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associat
ed Vesicle Biogenesis","Transcriptional Regulation by MECP2","Signaling by FGFR1 in disease","Nicotinate metabolism","Transcriptional regulation by RUNX2","Events associated with phagocytolytic activi
ty of PMN cells","Insulin receptor signalling cascade","Mitotic Metaphase and Anaphase","Purine catabolism","Glycerophospholipid biosynthesis","RET signaling","Interleukin-12 family signaling","Toll L
ike Receptor 5 (TLR5) Cascade","G alpha (q) signalling events","Metabolism of steroid hormones","Signaling by FLT3 ITD and TKD mutants","VEGFA-VEGFR2 Pathway","PI Metabolism","Transcriptional regulati
on by RUNX1","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","G2/M Transition","STING mediated induction of host immune responses","Class A/1 (Rhodopsin-like receptors)","SA
RS-CoV-1 Infection","Glycogen breakdown (glycogenolysis)","Pyruvate metabolism","Caspase activation via Dependence Receptors in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Regulation of Complement cascade","Interferon alpha/beta signaling","Amine Oxidase reactions","cGMP effects","RHO GTPases activate PKNs","Virus Assembly and Release","Cobalamin (Cbl","
vitamin B12) transport and metabolism","G1 Phase","EPH-Ephrin signaling","Glutathione conjugation","Defective factor VIII causes hemophilia A","Fructose biosynthesis","mRNA Splicing - Major Pathway","
Interleukin-1 family signaling","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Reduction of cytosolic Ca++ levels","IGF1R signaling cascade","G0 and Early G1","Regulation of gene expr
ession by Hypoxia-inducible Factor","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions","Diseases associated with glycosylation p
recursor biosynthesis","PTEN Regulation","Parasite infection","Defective SLC16A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Pla
telet degranulation","Response of Mtb to phagocytosis","Cell recruitment (pro-inflammatory response)","Arachidonic acid metabolism","Netrin-1 signaling","Senescence-Associated Secretory Phenotype (SAS
P)","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SUMOylation of intracellular receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishman
ia parasite infection","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of maresins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","MECP2 regulates n
euronal receptors and channels","FGFR1 mutant receptor activation","RUNX2 regulates genes involved in cell migration","IRS-mediated signalling","Mitotic Anaphase","Synthesis of PC","Interleukin-12 sig
naling","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Pregnenolone biosynthesis","Estrogen biosynthesis","STAT5 activation downstream of FLT3 ITD mut
ants","Synthesis of PIPs at the plasma membrane","Endogenous sterols","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Ce
ntrosome maturation","STAT6-mediated induction of chemokines","Amine ligand-binding receptors","Translation of structural proteins","Nucleotide-like (purinergic) receptors","Biogenic amines are oxidat
ively deaminated to aldehydes by MAOA and MAOB","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Assembly of Viral Components at the Budding Site","Cy
clin D associated events in G1","EPH-ephrin mediated repulsion of cells","SARS-CoV-1 Genome Replication and Transcription","Defective F8 cleavage by thrombin","Biosynthesis of D-series resolvins","Int
erleukin-1 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","IRS-related events triggered by IGF1R","Transcription of E2F targets under negative control 
by DREAM complex","VEGFR2 mediated cell proliferation","Nuclear Envelope Breakdown","HDR through Homologous Recombination (HRR)","Acyl chain remodelling of PC","Sema4D in semaphorin signaling","Defect
ive GALK1 can cause Galactosemia II (GALCT2)","Regulation of PTEN gene transcription","Leishmania phagocytosis","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Purinergic si
gnaling in leishmaniasis infection","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Role of second messengers in netrin-1 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulatio
n of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-h
ydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Separation of Sister Chromatids","Regulation of TP53 Activity 
through Phosphorylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP kinase activation","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived 
13-series resolvins","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Muscar
inic acetylcholine receptors","Maturation of spike protein","Adenosine P1 receptors","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Repli
cation of the SARS-CoV-1 genome","Dopamine receptors","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS si
gnaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","Activation of NIMA Kinases N
EK9",NEK6,NEK7,"Homologous DNA Pairing and Strand Exchange","Prolonged ERK activation events","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE) Reassembly","Sema4D mediated inhibition of cell at
tachment and migration","FCGR3A-mediated phagocytosis","Chemokine receptors bind chemokines","Inhibition of nitric oxide production","APC:Cdc20 mediated degradation of cell cycle proteins prior to sat
isfation of the cell cycle checkpoint","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx t
hrough NMDA receptor","Nef Mediated CD4 Down-regulation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation","Initiation of Nuclear Envelope (
NE) Reformation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{ATP5A1,ATP5B,ATP5C1,HCK,HIBCH,PIK3CG,PIM1,STK17B,UGT3A1}

> <broad_moa>
{"polar auxin transport inhibitor"}

> <synonyms>
{"Quercetin dihydrate",6151-25-3,6151253,"2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate","2(3,4dihydroxyphenyl)3,5,7trihydroxy4Hchromen4one dihydrate",MFCD00149487,"Quercetine di
hydrate","Quercetin (dihydrate)",UNII-53B03V78A6,UNII53B03V78A6,"3,3',4',5,7-Pentahydroxyflavone dihydrate","3,3',4',5,7Pentahydroxyflavone dihydrate","Quercetin dihydra",T6630,AC-1142,S2347,"Querceti
n Dihydrate","Quercetin 2H2O",Quercetin?2H2O}

> <pdid>
PD001643

> <targets>
{"PI 3-K",Others,Apoptosis,PI3K}

> <classes>
{Others,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{5284452}

$$$$
CCI_2022
  SciTegic11012413012D

 22 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.1143    4.0030    0.0000 N   0  0
   -0.5042    5.3733    0.0000 C   0  0
   -1.1145    6.7423    0.0000 C   0  0
   -0.2328    7.9559    0.0000 C   0  0
    1.2590    7.7991    0.0000 C   0  0
    1.8691    6.4288    0.0000 C   0  0
    0.9876    5.2165    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  7 15  1  0
 15  3  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
32464

> <plate>
HYCPK24638

> <well>
A19

> <supplier_cmpd_name>
Rutaecarpine

> <ctcr_id>
3237

> <supplier_cmpd_id>
HY-N0147

> <smiles>
O=C1N2CCc3c([nH]c4ccccc34)C2=Nc5ccccc15

> <pd_targets>
{SMN1,PTGS2,TSHR,ALDH1A1,THPO,TP53,POLB,KDM4E,RAB9A,CYP3A4,PTGS1,HIF1A,PMP22,CYP1A1,CYP1B1,NR1H2,RORC,PKM,NPC1,BLM,CYP1A2,HSD17B10,LMNA,CHRM1,DAF-12,AMPC,MMP9,MTOR,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Transporter,"Other nuclear protein","Ion channel",Reader,Oxidoreductase,"Family A G protein-coupled rec
eptor",Protease,Eraser,Hydrolase,"Cytochrome P450","Nuclear receptor",Kinase,"Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cysteine protease"
,"Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Metallo protease","Protein Kinase","Transi
ent receptor potential channel","Tudor domain","Glycohormone receptor","Cysteine protease CA clan","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 
family 1B","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Metallo protease MAM clan","Atypical protein kinase group","Cysteine prot
ease C1A family","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group F member 3","Acet
ylcholine receptor","Metallo protease M10A subfamily","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","2.7.1.40 Pyruvate kinase
s","SLC superfamily of solute carriers","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Voltage-gated ion channels",Cyclooxygenase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases
","CYP3 family","CYP1 family","1H. Liver X receptor-like receptors","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","Acetylcholine receptors (muscarinic)","MA: Metallo (M
) Peptidases",Atypical,"Transient Receptor Potential channels","M10: Matrix metallopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of RNA",Metabolism,Disease,Hemostasis,"Cell Cycle","DNA Repair","Signal Transduction","Cellular responses to external stimuli","Developmental Biology","Metabolism of proteins","Gene expre
ssion (Transcription)","Transport of small molecules","Metabolism of non-coding RNA","Metabolism of lipids","Infectious disease","Biological oxidations","Platelet activation","signaling and aggregatio
n","Cell Cycle Checkpoints","Base Excision Repair","Signaling by Rho GTPases","Cellular responses to stress","Nervous system development","Post-translational protein modification","RNA Polymerase II T
ranscription","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Mitotic,"Signaling by 
GPCR","Ion channel transport","snRNP Assembly","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Phase I - Functionalization of compounds","Platelet Aggregation (Plug
 Formation)","G1/S DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","Rho GTPase cycle","Fatty acid metabolism","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination",SUMOylation,"Generic Transcription Pathway","Glucose metabolism","Plasma lipoprotein clearance","Homology Directed Repair","Branched-chain amino acid catabolism","M Phase","GPCR 
ligand binding","Axon guidance","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RHOBTB GTPase Cycle","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Oxygen-dependent proline hydroxyla
tion of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3",Glycolysis,"LDL clearance","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","EPH-Ephrin signaling","Transcriptional Regulation by 
TP53","TRP channels","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Patch Base Excision 
Repair","RHOBTB3 ATPase cycle","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)",Xenobiotics,"Endogenous sterols","SUMOylation of intracellular receptors","RUNX3 Regu
lates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Amine ligand-binding receptors","EPH-ephrin mediated repulsion of cells","Regulation of TP53 
Activity","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hy
droxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin liga
se COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Rutaecarpine,Rutecarpine,84-26-4,84264,Rutacarpine,Rhetine,Rutaecarpin,C18H13N3O,UNII-8XZV289PRY,UNII8XZV289PRY,"8,13-dihydroindolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one","8,13dihydroindolo(2',
3':3,4)pyrido(2,1b)quinazolin5(7H)one",8XZV289PRY,"Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro-","Indolo(2',3':3,4)pyrido(2,1b)quinazolin5(7H)one, 8,13dihydro",CHEMBL8,T2972,S2349
}

> <pdid>
PD000472

> <targets>
{Others,COX}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{65752}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0136    6.0070    0.0000 C   0  0
    0.0209    7.5070    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19  3  1  0
 19 20  1  1
M  END
> <name>
CCI_2022

> <id>
32465

> <plate>
HYCPK24638

> <well>
A21

> <supplier_cmpd_name>
Salicin

> <ctcr_id>
2134

> <supplier_cmpd_id>
HY-N0149

> <smiles>
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{EAD32BE1-198E-432C-9F44-DC0DC9A3305B,EAD32BE1198E432C9F44DC0DC9A3305B,salicin,138-52-3,138523,Salicoside,Salicine,D-(-)-Salicin,D()Salicin,"Salicyl alcohol glucoside",D-Salicin,DSalicin,"2-(Hydroxyme
thyl)phenyl beta-D-glucopyranoside","2(Hydroxymethyl)phenyl betaDglucopyranoside","Saligenin beta-D-glucopyranoside","Saligenin betaDglucopyranoside","alpha-Hydroxy-o-tolyl beta-D-glucopy","alphaHydro
xyotolyl betaDglucopy",T0443,1502255,SALICIN}

> <pdid>
PD001330

> <targets>
{COX}

> <classes>
{analgesic,antipyretic,Immunology/Inflammation}

> <pubchem_cids>
{439503}

$$$$
CCI_2022
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
    4.0029   -0.2165    0.0000 Na  0  3
  -10.6943    0.2001    0.0000 C   0  0
   -9.9301    1.4909    0.0000 C   0  0
   -8.4426    1.4991    0.0000 C   0  0  1  0  0  0
   -9.0671    0.1352    0.0000 C   0  0
   -7.9630   -0.8801    0.0000 C   0  0
   -6.6761   -0.1347    0.0000 C   0  0  1  0  0  0
   -6.9526    1.3266    0.0000 O   0  0
   -5.3236   -0.7540    0.0000 C   0  0  2  0  0  0
   -5.1390   -2.2426    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0  1  0  0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0  2  0  0  0
   -0.0060    2.5971    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    1.5000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0  2  0  0  0
   -2.2621   -1.2970    0.0000 O   0  0
   -0.0020   -2.5958    0.0000 C   0  0  1  0  0  0
    1.4980   -2.5934    0.0000 C   0  0
   -0.7499   -3.8970    0.0000 C   0  0  1  0  0  0
   -2.2508   -3.8963    0.0000 O   0  0
   -3.0010   -2.5974    0.0000 C   0  0
    0.0022   -5.1958    0.0000 C   0  0  2  0  0  0
    1.5022   -5.1934    0.0000 C   0  0
   -0.7458   -6.4969    0.0000 C   0  0
   -2.2458   -6.4994    0.0000 O   0  5
    0.0059   -7.7950    0.0000 O   0  0
   -3.8909   -1.2065    0.0000 O   0  0
   -7.6650    2.7675    0.0000 C   0  0  2  0  0  0
   -6.1811    2.8662    0.0000 O   0  0
   -5.8306    4.3247    0.0000 C   0  0  2  0  0  0
   -7.1094    5.1087    0.0000 C   0  0
   -8.2502    4.1347    0.0000 C   0  0  2  0  0  0
   -9.7108    4.4765    0.0000 C   0  0
   -4.4440    4.8987    0.0000 C   0  0  1  0  0  0
   -3.3281    3.8937    0.0000 O   0  0
   -1.9029    4.3616    0.0000 C   0  0  1  0  0  0
   -0.4897    4.8642    0.0000 O   0  0
   -2.2419    2.9205    0.0000 C   0  0
   -3.6669    2.4520    0.0000 O   0  0
   -1.5955    5.8297    0.0000 C   0  0  2  0  0  0
   -0.1703    6.2976    0.0000 C   0  0
   -2.7133    6.8300    0.0000 C   0  0
   -4.1384    6.3622    0.0000 C   0  0  2  0  0  0
   -5.2565    7.3622    0.0000 C   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 13  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  2  0
 13 31  1  0
 31  9  1  0
  4 32  1  0
 32 33  1  1
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 32  1  0
 36 37  1  1
 34 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 38  1  0
 47 48  1  1
M  CHG  2   1   1  29  -1
M  END
> <name>
CCI_2022

> <id>
32466

> <plate>
HYCPK24644

> <well>
N22

> <supplier_cmpd_name>
Monensin sodium salt

> <ctcr_id>
2748

> <supplier_cmpd_id>
HY-N0150

> <smiles>
[Na+].CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C([O-])=O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW74,"Monensin sodium salt","Monensin sodium",22373-78-0,22373780,"Sodium monensin",DSSTox_CID_25573,DSSToxCID25573,DSSTox-CID-25573,"DSSTox CID 25573",DSSTox_RID_80970,DSSToxRID80970,DSSTox-RID-8
0970,"DSSTox RID 80970",DSSTox_GSID_45573,DSSToxGSID45573,DSSTox-GSID-45573,"DSSTox GSID 45573","Monensin A sodium salt",NSC343257,dioxaspiro(4.5)decan-9-yl)-3-methoxy-2-methylpentanoate,dioxaspiro(4.
5)decan9yl)3methoxy2methylpentanoate,C36H61NaO11,NCGC00017089-01,NCGC0001708901,CAS,T1033,Prestw-748}

> <pdid>

> <targets>
{Antibiotic,Bacterial,Sodium Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{23667299}

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    3.8968   -0.7589    0.0000 C   0  0
    5.1959   -1.5089    0.0000 C   0  0
    5.1959   -3.0089    0.0000 O   0  0
    6.4949   -0.7588    0.0000 C   0  0
    7.7962   -1.5065    0.0000 C   0  0
    7.7989   -3.0065    0.0000 O   0  0
    9.0948   -0.7542    0.0000 C   0  0
   10.3962   -1.5019    0.0000 C   0  0
   11.6948   -0.7495    0.0000 C   0  0
   12.9966   -1.4949    0.0000 C   0  0
   14.2930   -0.7404    0.0000 C   0  0
   14.2877    0.7596    0.0000 C   0  0
   15.5841    1.5141    0.0000 O   0  0
   12.9860    1.5051    0.0000 C   0  0
   11.6896    0.7505    0.0000 C   0  0
    6.4948    0.7412    0.0000 C   0  0
    7.7938    1.4912    0.0000 O   0  0
    5.1957    1.4911    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 35 17  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
CCI_2022

> <id>
32467

> <plate>
HYCPK24641

> <well>
D9

> <supplier_cmpd_name>
Naringin

> <ctcr_id>
7493

> <supplier_cmpd_id>
HY-N0153

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"naringin dihydrochalcone",18916-17-1,18916171,UNII-7233QDO0QW,UNII7233QDO0QW,7233QDO0QW,"FEMA no. 4495",naringin-dihydrochalcone,naringindihydrochalcone,"EC 700-320-7","EC 7003207",SCHEMBL3119273,"P
hloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)","Phloretin, 4'(2OalphaLrhamnobetaDglucopyranoside)",HY-N0119,HYN0119,"naringin dihydrochalco",S2389,"Naringin Dihydrochalcone",Naringin}

> <pdid>
PD021641

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9894584}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 15  1  0
 28 29  1  0
 29 11  1  0
M  END
> <name>
CCI_2022

> <id>
32468

> <plate>
HYCPK24643

> <well>
O11

> <supplier_cmpd_name>
Nobiletin

> <ctcr_id>
4520

> <supplier_cmpd_id>
HY-N0155

> <smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <pd_targets>
{MAPK1,RORC,AMPC,KDM4E,ALDH1A1,KMT2A,MEN1,MAPT,HPGD,CYP3A4,HSD17B10,FFP,ABCG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,Kinase,"Nuclear receptor",Hydrolase,Eraser,Oxidoreductase,Reader,Protease,"Cytochrome P450",Transferase,"Pri
mary active transporter","Protein Kinase","Nuclear hormone receptor subfamily 1","Lysine demethylase",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","CMGC protein ki
nase group","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","ABCG subfamily","ABCB subfamily","CMGC protein kinase MA
PK family","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","ATP-binding cassette transporter family","CMGC
: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","ABCG subfamily","ABCB subfamily","Mitogen-activ
ated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Metabolism,"Neuronal System","Innate Immune System","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses"
,"Metabolism of lipids","Metabolism of amino acids and derivatives","Abacavir transport and metabolism","Toll-like Receptor Cascades","Generic Transcription Pathway","Phase I - Functionalization of co
mpounds","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Abacavir transmembrane tr
ansport","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","MyD8
8 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresins","MAP
 kinase activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{HMS3373C14,Nobiletin,478-01-3,478013,Hexamethoxyflavone,"3',4',5,6,7,8-Hexamethoxyflavone","3',4',5,6,7,8Hexamethoxyflavone","5,6,7,8,3',4'-Hexamethoxyflavone","5,6,7,8,3',4'Hexamethoxyflavone",UNII-
D65ILJ7WLY,UNIID65ILJ7WLY,"2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one","2(3,4Dimethoxyphenyl)5,6,7,8tetramethoxy4H1benzopyran4one",2-(3,2(3,4-dimethoxyphenyl)-5,4dimethoxypheny
l)5,6,7,T2834,SAM001246662,1505268,CPD000156231,NOBILETIN}

> <pdid>
PD000532

> <targets>
{Apoptosis,Autophagy,Reactive Oxygen Species,ROR}

> <classes>
{matrix metaloproteinase inhibitor,antineoplastic,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{72344}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 15  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 14  1  0
 27 28  1  6
 11 29  1  0
 29  6  1  0
 29 30  1  0
 30  2  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32469

> <plate>
HYCPK24641

> <well>
D5

> <supplier_cmpd_name>
Oleanolic Acid

> <ctcr_id>
7816

> <supplier_cmpd_id>
HY-N0156

> <smiles>
CC1(C)CC(C2CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S2334,"Oleanolic Acid"}

> <pdid>
PD021616

> <targets>
{Autophagy,Endogenous Metabolite,HIV}

> <classes>
{Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135391162}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
CCI_2022

> <id>
32470

> <plate>
HYCPK24638

> <well>
F7

> <supplier_cmpd_name>
Orotic acid

> <ctcr_id>
27

> <supplier_cmpd_id>
HY-N0157

> <smiles>
OC(=O)C1=CC(=O)NC(=O)N1

> <pd_targets>
{ALDH1A1,FFP,LMNA,PYRC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHODH}

> <broad_moa>
{}

> <synonyms>
{CARBOXYURACI,"Orotic acid",65-86-1,65861,6-Carboxyuracil,6Carboxyuracil,Orodin,Oropur,Orotonin,Orotonsan,"Vitamin B13",Oroturic,Orotyl,"Whey factor","2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxyl
ic acid","2,6dioxo1,2,3,6tetrahydropyrimidine4carboxylic acid","Uracil-6-carboxylic acid","Uracil6carboxylic acid","6-Uracilcarboxylic acid","6Uracilcarboxylic acid","Animal gala",T5078,T0746,S2336,"O
rotic Acid Monohydrate","Orotic acid (6-Carboxyuracil)"}

> <pdid>
PD001471

> <targets>
{Others,Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Others,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{967}

$$$$
CCI_2022
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 O   0  5
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 15 19  1  0
 19  2  1  0
 19  6  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
32471

> <plate>
HYCPK24642

> <well>
B9

> <supplier_cmpd_name>
Oxymatrine

> <ctcr_id>
7858

> <supplier_cmpd_id>
HY-N0158

> <smiles>
[O-][N+]12CCCC3CN4C(CCCC4=O)C(CCC1)C23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Oxymatrine,Oxysophoridine,"Sophoridine N-oxide","Sophoridine Noxide",54809-74-4,54809744,16837-52-8,16837528,"Sophoridine, N-oxide","Sophoridine, Noxide",SCHEMBL12994027,NSC142988,NSC-142988,DB-05031
9,DB050319,FT-0690482,FT0690482,S2338}

> <pdid>
PD001185

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{285670}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 10 12  2  0
 12  3  1  0
M  END
> <name>
CCI_2022

> <id>
32472

> <plate>
HYCPK24641

> <well>
L17

> <supplier_cmpd_name>
Paeonol

> <ctcr_id>
4879

> <supplier_cmpd_id>
HY-N0159

> <smiles>
COc1ccc(C(C)=O)c(O)c1

> <pd_targets>
{CYP3A4,HPGD,MAPK1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,Oxidoreductase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 3A4","CMGC protein kinase MAPK fami
ly","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP3 family","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP 
kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Phase I - F
unctionalization of compounds","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Biosynthesis of maresins","Biosynthesis of D-series resolvins","MyD88 casca
de initiated on plasma membrane","Biosynthesis of maresin-like SPMs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{PAEONOL,552-41-0,552410,2'-Hydroxy-4'-methoxyacetophenone,2'Hydroxy4'methoxyacetophenone,1-(2-Hydroxy-4-methoxyphenyl)ethanone,1(2Hydroxy4methoxyphenyl)ethanone,Peonol,2-Hydroxy-4-methoxyacetophenone
,2Hydroxy4methoxyacetophenone,1-(2-hydroxy-4-methoxyphenyl)ethan-1-one,1(2hydroxy4methoxyphenyl)ethan1one,"Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-","Ethanone, 1(2hydroxy4methoxyphenyl)","Resacetophen
one-4-methyl ether","Resacetophenone4methyl ether",MF,T2900,1601021,Paeonol}

> <pdid>
PD000445

> <targets>
{Autophagy,Monoamine Oxidase}

> <classes>
{antibacterial,Autophagy,Neuronal Signaling}

> <pubchem_cids>
{11092}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.5517   -0.8722    0.0000 O   0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  END
> <name>
CCI_2022

> <id>
32473

> <plate>
HYCPK24634

> <well>
H6

> <supplier_cmpd_name>
Kinetin

> <ctcr_id>
5091

> <supplier_cmpd_id>
HY-N0160

> <smiles>
C(Nc1ncnc2[nH]cnc12)c3occc3

> <pd_targets>
{CYP1A2,HIF1A,TP53,NUDT1,KMT2A,MEN1,TSHR,ROCK2,CTS1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Cytochrome P450",Hydrolase,Reader,"Family A G protein-coupled receptor",Kinase,"Cytochrome P450 family 1",Bromodomain,"Peptid
e receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 1A","Glycohormone receptor","AGC protein kinase group","Cytochrome P450 1A1","AGC protein kinase DMPK family","AGC protein kinase R
OCK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP1 family","Glycoprotein hormone receptors","AGC: Containing PKA",PKG,"PKC families","DMPK family","Rho kin
ase"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle",Disease,"Developmental Biology","Biological oxidations","Cellular responses to stress","Cell Cycle Checkpoints","Metabolism of nucleot
ides","Infectious disease","Nervous system development","Phase I - Functionalization of compounds","Cellular response to hypoxia","G1/S DNA Damage Checkpoints","Nucleobase catabolism","Leishmania infe
ction","Axon guidance","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","p53-Dependent G1/S DNA damage checkpoint","Purine cata
bolism","Leishmania parasite growth and survival","Semaphorin interactions",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Phosphate bond hydrolysis by NUDT proteins","Anti-inflammatory response 
favouring Leishmania parasite infection","Sema4D in semaphorin signaling","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","ADORA2B mediated anti-inflammatory 
cytokines production","Sema4D induced cell migration and growth-cone collapse","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FURFURYLAMINOPURIN,kinetin,525-79-1,525791,6-Furfurylaminopurine,6Furfurylaminopurine,6-Furfuryladenine,6Furfuryladenine,6-(Furfurylamino)purine,6(Furfurylamino)purine,N6-Furfuryladenine,N6Furfurylad
enine,N-Furfuryladenine,NFurfuryladenine,Cytokinin,N-(furan-2-ylmethyl)-9H-purin-6-amine,N(furan2ylmethyl)9Hpurin6amine,N-(furan-2-ylmethyl)-7H-purin-6-amine,N(furan2ylmethyl)7Hpurin6amine,N6-(Furfury
lamino)purine,N6(Furfurylamino)purine,1H-,1H,Prestw-659}

> <pdid>
PD001590

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3830}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
CCI_2022

> <id>
32474

> <plate>
HYCPK24643

> <well>
O15

> <supplier_cmpd_name>
Luteolin

> <ctcr_id>
5413

> <supplier_cmpd_id>
HY-N0162

> <smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3

> <pd_targets>
{AKR1B1,NA,ACHE,TOP1,CYP1A1,LMNA,MAPT,HIF1A,ADORA1,MMP12,FLT3,MAPK14,LCK,XDH,CDK2,CD38,FASN,ELANE,REP,CYP3A4,UREA,UREB,TTR,IP6K2,BLM,POLB,SMN1,PARP1,CA7,FABZ,FABI,GLO1,CYP1B1,RECQL,RORC,ALOX12,DPP3,GS
K3A,GSK3B,CYP1A2,KDM4E,THRB,LOX1.1,AURKB,PRSS1,NANH,MMP2,TNKS,DPP4,ALOX15,GPR35,MMP3,MMP9,TNKS2,PBRM1,CSNK2A2,CSNK2B,LEF,GAA,APP,CA12,POL,AMY1A,KMT2A,MEN1,GALK1,HSD17B10,ALDH1A1,MEX-5,PIM1,CA3,CA4,DAP
K1,MAOA,NKX2-5,MMP13,SYK,ALOX5,CDK5,CDK5R1,CCNB1,CCNB2,CCNB3,CDK1,PSIP1,DXR,CA2,HPGD,POS-1,CSNK2A1,CSNK2A3,FABG,LAP3,MAOB,TSHR,CA1,GLA,CYP2D6,CYP2C9,ARG1,IPMK,CYP2C19,FFP,MAPK10,PTGS2,AKR1B10,NOX4,ABC
B1,PPARG,PSMB5,GATA4,SLC6A3,NS3,ABCG2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Membrane receptor","Secreted protein","Epigenetic regulator","Unclassified protein",Transporter,Oxidoreductase,Hydrola
se,Isomerase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Kinase,Transferase,Reader,Lyase,"Nuclear receptor",Eraser,"Primary active transporter","Electrochemical transporter","Cyto
chrome P450 family 1","Small molecule receptor (family A GPCR)","Metallo protease","Protein Kinase","Serine protease","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein","Nuclear hormo
ne receptor subfamily 1","Lysine demethylase",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","ATP-binding cassette","Threonine protease","SLC superfamily
 of solute carriers","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Metallo protease MAM clan","TK protein kinase group","CMGC protein kinase group","Serine protease PA clan",
"Cytochrome P450 family 3A","Tudor domain","Cytochrome P450 family 1B","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone receptor 
subfamily 1 group A","Other protein kinase group","Serine protease SC clan","Carboxylic acid receptor","CAMK protein kinase group","Cysteine protease CA clan","Metallo protease MF clan","Glycohormone 
receptor","Cytochrome P450 family 2D","Cytochrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Threonine protease PBT clan","SLC06 neurotransmitter transporter fami
ly","ABCG subfamily","Cytochrome P450 1A1","Adenosine receptor","Metallo protease M10A subfamily","Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src 
family","CMGC protein kinase CDK family","Serine protease S1A subfamily","Cytochrome P450 3A4","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M49 famil
y","CMGC protein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Metallo protease M1 family","Other protein kinase AUR family","Serine protease S9B subfamily","Kynurenic ac
id receptor","Other protein kinase CK2 family","Metallo protease M34 family","CAMK protein kinase PIM family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Cysteine protease 
C1A family","Metallo protease M17 family","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group C member 3","Threonine protease T1A subfamily",
"CMGC protein kinase p38 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"1.-.-.- Oxidoreductases","Acetylcholine turnover","DNA topoisomerases","Cytochrome P450","G protein-coupled receptors","Peptidases and proteina
ses","Catalytic receptors","Kinases (EC 2.7.x.x)","Abscisic acid receptor complex","2.3.1.-  Acyltransferases","Anti-infective targets",Transthyretin,"Poly ADP-ribose polymerases","Carbonic anhydrases
","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Bromodomain-containing proteins","3.2.1.- Glycosidases","Catecholamine turnover","L-Arginine turnover","NADPH oxidase
s","ATP-binding cassette transporter family","SLC superfamily of solute carriers","CYP1 family","Adenosine receptors","MA: Metallo (M) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"
CLK families","PA: Serine (S) Peptidases","Viral protein targets","CYP3 family","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","SC: 
Serine (S) Peptidases","Orphan and other 7TM receptors","Non-enzymatic BRD containing proteins","CAMK: Calcium/calmodulin-dependent protein kinases","Prostaglandin synthases","MF: Metallo (M) Peptidas
es","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset",Arginase,Cyclooxygenase,"ABCB subfamily","1C. Peroxisome proliferator-activated receptors","PB: Threonine (T) Peptidases","
SLC6 neurotransmitter transporter family","ABCG subfamily","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family"
,"S1: Chymotrypsin","Coronavirus (CoV) proteins","M49: Dipeptidyl-peptidase III","Other protein kinases","S9: Prolyl oligopeptidase","Class A Orphans","Glycogen synthase kinase (GSK) family","PIM fami
ly","Death-associated kinase (DAPK) family","M17: Leucyl aminopeptidase","T1: Proteasome","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","p38 subfamily","Non-receptor tyrosine ki
nases (nRTKs)","CDK1 subfamily","Aurora kinase (Aur) family","GSK subfamily","JNK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Syk family"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Cell Cycle","Neuronal System","Cellular responses to external stimuli","Signal Transduction","Extracellular matrix organization","Immune System",Disease,"Gene exp
ression (Transcription)","DNA Repair","Metabolism of RNA","Developmental Biology","Transport of small molecules","Programmed Cell Death","Metabolism of lipids","Post-translational protein modification
","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Signaling by GPCR","Degradation of the extracellular matrix","Signaling by Receptor Tyrosine K
inases","Innate Immune System","Infectious disease","Metabolism of nucleotides","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","DNA Doub
le-Strand Break Repair","Base Excision Repair","Metabolism of non-coding RNA","Reversible hydration of carbon dioxide","The citric acid (TCA) cycle and respiratory electron transport","Nervous system 
development","Intracellular signaling by second messengers","Peptide hormone metabolism","Diseases of metabolism","Metabolism of amino acids and derivatives","Diseases of signal transduction by growth
 factor receptors and second messengers","O2/CO2 exchange in erythrocytes",Apoptosis,"Inositol phosphate metabolism","Abacavir transport and metabolism","Disorders of transmembrane transporters","Meta
bolism of steroids","Phospholipid metabolism",SUMOylation,"Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to h
ypoxia","GPCR ligand binding","Collagen degradation","Signaling by Insulin receptor","Toll-like Receptor Cascades","HIV Infection","Nucleobase catabolism","Generic Transcription Pathway","Metabolism o
f water-soluble vitamins and cofactors","Complement cascade","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Interferon Signaling","Homo
logy Directed Repair","Resolution of Abasic Sites (AP sites)","snRNP Assembly","Influenza Infection","Pyruvate metabolism and Citric Acid (TCA) cycle","Axon guidance","PIP3 activates AKT signaling","I
ncretin synthesis",secretion,"and inactivation","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","Diseases of glycosylation","Branched-chain amino acid catabolism","FLT3 
signaling in disease","Erythrocytes take up carbon dioxide and release oxygen","Caspase activation via extrinsic apoptotic signalling pathway","Leishmania infection","Signaling by Interleukins","Sphin
golipid metabolism","Neutrophil degranulation","Synthesis of IPs in the nucleus","Metabolism of fat-soluble vitamins","Abacavir transmembrane transport","Regulation of mitotic cell cycle","SLC transpo
rter disorders","Metabolism of steroid hormones","Glycerophospholipid biosynthesis","SUMO E3 ligases SUMOylate target proteins","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and An
aphase","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Insulin receptor signa
lling cascade","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Purine catabolism","Transcriptional Regulation by TP53","Nicotinate metabolism","Regulation of cholesterol bios
ynthesis by SREBP (SREBF)","Regulation of Complement cascade","SARS-CoV-1 Infection","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Interferon alpha/beta signaling","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Influenza Viral RNA Transcription and Replication","Pyru
vate metabolism","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Cobalamin (Cbl","vitamin B12) transport and metabolism","EPH-Ephrin signaling","PTEN Regulation",Synthesis,"a
nd inactivation of Glucagon-like Peptide-1 (GLP-1)","G alpha (q) signalling events","Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Glycogen storage diseases","Diseases 
associated with glycosylation precursor biosynthesis","Ethanol oxidation","Signaling by FLT3 ITD and TKD mutants","Caspase activation via Dependence Receptors in the absence of ligand","Amine Oxidase 
reactions","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","HIV Life Cycle","Interleukin-12 family signaling","Glycosphingolipid metabolism","Virus Assembly and Release
","Retinoid metabolism and transport","Transcriptional Regulation by MECP2","APC/C-mediated degradation of cell cycle proteins","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Pregn
enolone biosynthesis","Synthesis of PC","SUMOylation of DNA replication proteins",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","IRS-me
diated signalling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","Activation of gene expression by SREBF (S
REBP)","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresins","Visual phototransduction","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Rep
air","vRNA Synthesis","Endogenous sterols","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","SUMOylation of intracellular receptors","EPH-ephrin mediated repulsion of
 cells","Regulation of PTEN stability and activity","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known","Glycogen st
orage disease type II (GAA)","Defective GALK1 can cause Galactosemia II (GALCT2)","STAT5 activation downstream of FLT3 ITD mutants","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and
 MAOB","RUNX2 regulates genes involved in cell migration","Anti-inflammatory response favouring Leishmania parasite infection","Early Phase of HIV Life Cycle","Biosynthesis of D-series resolvins","Int
erleukin-12 signaling","Assembly of Viral Components at the Budding Site","MECP2 regulates transcription factors","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclea
r Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","PI3K Cascade","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruit
ing them to clathrin adapters","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Biosynthesis of maresin-like SPMs","The canonical retinoid cycle in rods (twiligh
t vision)","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Separation of Sister Chromatids","
Biosynthesis of DPAn-3-derived protectins and resolvins","EGFR Transactivation by Gastrin","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","FCGR3A-mediated IL10 synthesis","Bio
synthesis of DPAn-3-derived 13-series resolvins","Integration of provirus","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleuki
n-12 stimulation","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","APC/C:Cdc20 mediated degradation of mitotic proteins"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","Presynaptic phase of homo
logous DNA pairing and strand exchange","2-LTR circle formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 famil
y of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{luteolin,491-70-3,491703,"3',4',5,7-Tetrahydroxyflavone","3',4',5,7Tetrahydroxyflavone",Digitoflavone,Luteolol,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)5,7dihydr
oxy4Hchromen4one",Flacitran,Luteoline,Salifazide,"Weld Lake","Cyanidenon 1470","C.I. Natural Yellow 2","5,7,3',4'-Tetrahydroxyflavone","5,7,3',4'Tetrahydroxyflavone",T1027,S2320,Prestw-870,Luteolin}

> <pdid>
PD010790

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Keap1-Nrf2}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5280445}

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6020   -5.9998    0.0000 C   0  0
    2.6023   -7.5007    0.0000 C   0  0
    3.9009   -8.2513    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
CCI_2022

> <id>
32475

> <plate>
HYCPK24645

> <well>
C3

> <supplier_cmpd_name>
Magnolol

> <ctcr_id>
3772

> <supplier_cmpd_id>
HY-N0163

> <smiles>
Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O

> <pd_targets>
{MAPT,FTL,KDM4E,TIM10,RORC,KMT2A,MEN1,GAA,ALDH1A1,TGR,HPGD,NPSR1,CNR2,CNR1,GABRA1,GABRB2}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Eraser,"Nuclear receptor",Reader,Hydrolase,Oxidoreductase,"Fami
ly A G protein-coupled receptor","Ligand-gated ion channel","Lysine demethylase","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family 
A GPCR)","GABA-A receptor","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Nuclear hor
mone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","1.14.11.- Histone demethylases","1F. Retinoic a
cid-related orphans","Prostaglandin synthases","Neuropeptide S receptor","Cannabinoid receptors"}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Membrane Trafficking","RNA Polymeras
e II Transcription","Diseases of metabolism","Biological oxidations","Metabolism of lipids","Infectious disease","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","
trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediator
s (SPMs)","Leishmania infection","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Glycog
en storage diseases","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G alpha (i) signalling events","Post NMDA receptor activation events","RUNX3 Regu
lates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Activation
 of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GABRA1,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{Magnolol,528-43-8,528438,"5,5'-Diallyl-(1,1'-biphenyl)-2,2'-diol","5,5'Diallyl(1,1'biphenyl)2,2'diol","5,5'-Diallyl-2,2'-biphenyldiol","5,5'Diallyl2,2'biphenyldiol","2,2'-Bichavicol","2,2'Bichavicol"
,"5,5'-Diallyl-2,2'-dihydroxybiphenyl","5,5'Diallyl2,2'dihydroxybiphenyl","NSC 293099",Dehydrodichavicol,UNII-001E35HGVF,UNII001E35HGVF,4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol,4allyl2(5allyl2hydrox
yphenyl)phenol,MFCD0001,T3000,S2321}

> <pdid>
PD010789

> <targets>
{Others,Autophagy,Bacterial,PPAR,RAR/RXR}

> <classes>
{Others,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72300}

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  6
M  END
> <name>
CCI_2022

> <id>
32476

> <plate>
HYCPK24637

> <well>
G3

> <supplier_cmpd_name>
Matrine

> <ctcr_id>
7497

> <supplier_cmpd_id>
HY-N0164

> <smiles>
O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{alpha-Matrine,alphaMatrine,Matrine,519-02-8,519028,(+)-Matrine,(+)Matrine,Matrinium,Matridin-15-one,Matridin15one,UNII-N390W430AC,UNIIN390W430AC,CHEBI:6700,"Matrene, (+)-","Matrene, (+)",N390W430AC,"
NSC 146051","BRN 0085851",cis-Neomatrine,cisNeomatrine,trans-Neomatrine,transNeomatrine,"Matrine,(S)","Matrine ((+)-Matrine)","Matrine ((+)Matrine)","Matridin-15-one (9CI)","Matridin15one (9CI)",5-24,
524,S2322}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Autophagy,Ferroptosis,Mitophagy}

> <classes>
{Neuronal Signaling,Apoptosis,Autophagy,GPCR/G Protein}

> <pubchem_cids>
{91466}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
32477

> <plate>
HYCPK24637

> <well>
G17

> <supplier_cmpd_name>
Gramine

> <ctcr_id>
1476

> <supplier_cmpd_id>
HY-N0166

> <smiles>
CN(C)Cc1c[nH]c2ccccc12

> <pd_targets>
{KMT2A,MEN1,LEF,CYP2D6,HSD17B10,CYP2C19,ALDH1A1,CYP3A4,KDM4E,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor",Reader,Protease,"Cytochrome P450",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Bromodomain,"Metallo protease","Cytochrome P450 family 
2","Cytochrome P450 family 3","Lysine demethylase","Peptide receptor (family A GPCR)","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 3A","J
umonji domain-containing","Glycohormone receptor","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP3 family","1.14.11.- Histone demethylases","Glycoprotein ho
rmone receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Uptake and actions of bacterial toxins","Phase I - Functionalizatio
n of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Uptake and function of anthrax toxins","Cytochrome P450 - arr
anged by substrate type","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring L
eishmania parasite infection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"norepinephrine reputake inhibitor"}

> <synonyms>
{Gramine,87-52-5,87525,3-(Dimethylaminomethyl)indole,3(Dimethylaminomethyl)indole,Donaxine,Donaxin,Gramin,"1H-Indole-3-methanamine, N,N-dimethyl-","1HIndole3methanamine, N,Ndimethyl","1-(1H-indol-3-yl
)-N,N-dimethylmethanamine","1(1Hindol3yl)N,Ndimethylmethanamine",beta-Dimethylaminomethylindole,betaDimethylaminomethylindole,Indol-3-ylmethyldimethylamine,Indol3ylmethyldimethylamine,"NSC 16892",(1H-
Indol-3-ylmethyl),(1HIndol3ylmethyl),T6519,S2304}

> <pdid>
PD000681

> <targets>
{Others,Adiponectin Receptor,Adrenergic Receptor,Reverse Transcriptase}

> <classes>
{Others,Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6890}

$$$$
CCI_2022
  SciTegic11012413012D

 64 70  0  0  0  0            999 V2000
   -3.2249    7.9463    0.0000 C   0  0
   -2.2342    6.8201    0.0000 C   0  0
   -0.7636    7.1155    0.0000 C   0  0
   -2.7135    5.3979    0.0000 C   0  0
   -1.7222    4.2710    0.0000 C   0  0
   -0.2505    4.5651    0.0000 C   0  0
    0.7408    3.4383    0.0000 C   0  0
    1.2191    4.8600    0.0000 C   0  0
    2.2117    3.7368    0.0000 O   0  0
    2.6895    5.1595    0.0000 C   0  0
    4.1604    5.4541    0.0000 O   0  0
    4.6407    6.8751    0.0000 C   0  0
    6.1130    7.1667    0.0000 C   0  0
    7.1024    6.0382    0.0000 O   0  0
    8.5746    6.3298    0.0000 C   0  0
    9.0551    7.7508    0.0000 O   0  0
   10.5259    8.0453    0.0000 C   0  0
   11.5163    6.9188    0.0000 C   0  0
   12.9871    7.2132    0.0000 O   0  0
   11.0359    5.4978    0.0000 C   0  0
   12.0263    4.3712    0.0000 O   0  0
    9.5651    5.2033    0.0000 C   0  0
    9.0847    3.7823    0.0000 O   0  0
    3.6503    8.0016    0.0000 C   0  0
    4.1307    9.4226    0.0000 O   0  0
    2.1795    7.7071    0.0000 C   0  0
    1.1891    8.8336    0.0000 O   0  0
    1.6991    6.2861    0.0000 C   0  0
    0.2283    5.9917    0.0000 O   0  0
    0.2639    2.0178    0.0000 C   0  0
   -1.1687    1.5733    0.0000 C   0  0
   -1.1886    0.0734    0.0000 C   0  0
    0.2313   -0.3914    0.0000 C   0  0
   -0.7845   -1.4951    0.0000 C   0  0
    1.1367    0.8045    0.0000 C   0  0
    2.6251    0.6184    0.0000 C   0  0
    3.5305    1.8144    0.0000 O   0  0
    3.2081   -0.7636    0.0000 C   0  0
    2.3028   -1.9596    0.0000 C   0  0
    2.8858   -3.3416    0.0000 C   0  0
    3.7912   -2.1457    0.0000 C   0  0
    4.3742   -3.5277    0.0000 C   0  0
    4.9573   -4.9098    0.0000 C   0  0
    4.0519   -6.1057    0.0000 C   0  0
    4.6381   -7.4874    0.0000 O   0  0
    6.1276   -7.6714    0.0000 C   0  0
    7.0289   -6.4723    0.0000 O   0  0
    8.5180   -6.6533    0.0000 C   0  0
    9.4173   -5.4517    0.0000 C   0  0
    8.8275   -4.0725    0.0000 O   0  0
    9.1058   -8.0333    0.0000 C   0  0
   10.5948   -8.2143    0.0000 O   0  0
    8.2046   -9.2324    0.0000 C   0  0
    8.7924  -10.6124    0.0000 O   0  0
    6.7155   -9.0514    0.0000 C   0  0
    5.8143  -10.2505    0.0000 O   0  0
    2.5635   -5.9196    0.0000 C   0  0
    1.0799   -5.6985    0.0000 C   0  0
    3.1788   -7.2876    0.0000 C   0  0
    1.9805   -4.5376    0.0000 C   0  0
    0.4920   -4.3515    0.0000 C   0  0
   -0.0910   -2.9694    0.0000 C   0  0
    0.8144   -1.7735    0.0000 C   0  0
    1.3974   -3.1555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 15  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 10  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 30  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 46  1  0
 55 56  1  0
 44 57  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 60 40  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 33  1  0
 63 39  1  0
 63 64  1  0
M  END
> <name>
CCI_2022

> <id>
32478

> <plate>
HYCPK24633

> <well>
D21

> <supplier_cmpd_name>
Gynostemma Extract

> <ctcr_id>
3397

> <supplier_cmpd_id>
HY-N0167

> <smiles>
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Notoginsenoside Fd","Ginsenoside Rd2",STEVENLEAF,80321-63-7,80321637,83480-64-2,83480642,"Gypenoside IX",9470AF,FT-0777164,FT0777164,T6528,S2306,"Gynostemma Extract"}

> <pdid>
PD021622

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15574810}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.6137   -8.3668    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
CCI_2022

> <id>
32479

> <plate>
HYCPK24640

> <well>
C15

> <supplier_cmpd_name>
Hyodeoxycholic acid

> <ctcr_id>
7794

> <supplier_cmpd_id>
HY-N0169

> <smiles>
CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{GPBAR1,NR1H3,NR1H2}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Family A G protein-coupled receptor","Nuclear receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lipid-like ligand
 receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Bile acid receptor","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Infectious disease","Post-translational protein modification","Leishmania infection",SUMOylation,"Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate
 target proteins","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"atherosclerosis formation inhibitor"}

> <synonyms>
{HDCA,"HYODEOXYCHOLIC ACID",83-49-8,83498,S2311,"Hyodeoxycholic acid (HDCA)"}

> <pdid>
PD002070

> <targets>
{Endogenous Metabolite,GPCR19}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{146156313}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11  6  1  0
M  END
> <name>
CCI_2022

> <id>
32480

> <plate>
HYCPK24643

> <well>
A7

> <supplier_cmpd_name>
Indole-3-carbinol

> <ctcr_id>
3059

> <supplier_cmpd_id>
HY-N0170

> <smiles>
OCc1c[nH]c2ccccc12

> <pd_targets>
{AHR,TGR,LEF,AMPC}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Protease,Hydrolase,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{"Other protein targets","Aryl hydrocarbon receptor"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate type","Upt
ake and function of anthrax toxins","Endogenous sterols"}

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor agonist","indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{NDOLE3CARBINO,Indole-3-carbinol,Indole3carbinol,700-06-1,700061,3-Indolemethanol,3Indolemethanol,INDOLE-3-METHANOL,INDOLE3METHANOL,(1H-Indol-3-yl)methanol,(1HIndol3yl)methanol,1H-indol-3-ylmethanol,1
Hindol3ylmethanol,3-Hydroxymethylindole,3Hydroxymethylindole,1H-Indole-3-methanol,1HIndole3methanol,3-Indolylcarbinol,3Indolylcarbinol,Indinol,3-(Hydroxymethyl)indole,3(Hydroxymethyl)indole,"3-Indole 
methanol","3Indole methanol","Indole 3 carbin",T2947,1505320,INDOLE-3-CARBINOL}

> <pdid>
PD000942

> <targets>
{Aryl Hydrocarbon Receptor,E1/E2/E3 Enzyme,Endogenous Metabolite,NF-ºB}

> <classes>
{antineoplastic,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3712}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <name>
CCI_2022

> <id>
32481

> <plate>
HYCPK24641

> <well>
M22

> <supplier_cmpd_name>
Caffeic acid

> <ctcr_id>
5656

> <supplier_cmpd_id>
HY-N0172

> <smiles>
OC(=O)/C=C/c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ALOX5,MIF}

> <broad_moa>
{"HIV integrase inhibitor","lipoxygenase inhibitor","nitric oxide production inhibitor","tumor necrosis factor production inhibitor"}

> <synonyms>
{"caffeic acid","3,4-Dihydroxycinnamic acid","3,4Dihydroxycinnamic acid",331-39-5,331395,501-16-6,501166,"3-(3,4-dihydroxyphenyl)acrylic acid","3(3,4dihydroxyphenyl)acrylic acid","trans-caffeic acid",
"transcaffeic acid","3,4-Dihydroxybenzeneacrylic acid","3,4Dihydroxybenzeneacrylic acid","(E)-3-(3,4-dihydroxyphenyl)acrylic acid","(E)3(3,4dihydroxyphenyl)acrylic acid",(2E)-3-(3,(2E)3(3,4-dihydroxyp
henyl)prop-2-enoic,4dihydroxyphenyl)prop2enoic,T2807,1503987,"Caffeic Acid","CAFFEIC ACID"}

> <pdid>
PD000777

> <targets>
{Endogenous Metabolite,Lipoxygenase,TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{689043}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.5914    0.4163    0.0000 C   0  0
    5.8987    0.4725    0.0000 C   0  0
    7.1279   -0.6247    0.0000 C   0  0
    6.4175   -1.8742    0.0000 C   0  0
    5.2907   -0.7203    0.0000 N   0  0
    5.7410    1.0509    0.0000 C   0  0
    6.5025    1.9437    0.0000 C   0  0
    7.3530    3.1657    0.0000 C   0  0
    6.7141    4.5228    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
32482

> <plate>
HYCPK24641

> <well>
N11

> <supplier_cmpd_name>
Cinchonidine

> <ctcr_id>
2965

> <supplier_cmpd_id>
HY-N0173

> <smiles>
OC(C1CC2CCN1CC2C=C)c3ccnc4ccccc34

> <pd_targets>
{AMPC,MAPT,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other cytosolic protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytoc
hrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{CYP2D6}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{CINCHONIDINE,cinchonine,Cinchovatine,485-71-2,485712,alpha-Quinidine,alphaQuinidine,118-10-5,118105,Cinchonan-9-ol,Cinchonan9ol,GNF-PF-5411,GNFPF5411,MLS002637808,NSC5364,.alpha.-Quinidine,.alpha.Qui
nidine,alpha-(5-Vinyl-2-quinuclidinyl)-4-quinolinemethanol,alpha(5Vinyl2quinuclidinyl)4quinolinemethanol,(5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmetha,(5ethenyl1azabicyclo(2.2.2)octan2y
l)quinolin4ylmetha,S2282,Cinchonidine}

> <pdid>
PD001557

> <targets>
{Others,Parasite,Serotonin Transporter}

> <classes>
{Others,Anti-infection,Neuronal Signaling}

> <pubchem_cids>
{2757}

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  1  0            999 V2000
    0.9343    2.4890    0.0000 O   0  0
    0.0578    1.2718    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
    0.6359   -0.7900    0.0000 C   0  0  1  0  0  0
    1.2718    0.5973    0.0000 C   0  0
    2.6977    1.7535    0.0000 N   0  0
    3.8345    1.0791    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0  2  0  0  0
    2.1581   -1.7535    0.0000 C   0  0
    2.7362   -0.4625    0.0000 C   0  0
    0.8286    0.3661    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 14  6  1  0
M  END
> <name>
CCI_2022

> <id>
32483

> <plate>
HYCPK24641

> <well>
C14

> <supplier_cmpd_name>
Cytisinicline

> <ctcr_id>
5379

> <supplier_cmpd_id>
HY-N0175

> <smiles>
O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12

> <pd_targets>
{NACHRALPHA5,CHRNA1,MAPT,CHRNA3,CHRNB4,CHRNA4,CHRNB2,CHRNA7,CYP3A4,CHRNA10,CHRNA2,CHRNA5,CHRNA6,CHRNA9,CHRNB3,CHRNB1,CHRND,CHRNG,CYP1A2,LMNA}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein",Enzyme,"Other nuclear protein","Ligand-gated ion channel","Cytochrome P450","Nicotinic acetylcholine receptor","Cytochrome P450 family 3","Cytochrome P450 fami
ly 1","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nicotinic acetylcholine receptor delta subunit","Nicotinic acetylcholine receptor beta s
ubunit","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Ligand-gated ion channels","Cytochrome P450","Nicotinic acetylcholine receptors","CYP3 family","CYP1 family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmissi
on","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","M Phase","Acetylcholine binding and downstream events","Activation of NMDA receptors and pos
tsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Postsynaptic nicotinic acetylcholine receptors","Post NMDA recepto
r activation events","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Bios
ynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Highly sodium permeable postsynaptic acetylcholine nicotinic receptors","Nuclear Envelope (NE) Reasse
mbly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA6,CHRNA7,CHRNB2,CHRNB4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"HSDB 3560",CYTISINE,485-35-8,485358,Baptitoxine,Sophorine,Laburnin,Cytisinicline,Baptitoxin,Cytiton,Tabex,Ulexin,(-)-Cytisine,()Cytisine,Citizin,Cytitone,Tsitizin,Ulexine,Cystisine,Cytizin,Tabax,Cyt
isin,"Cytisine (-)","Cytisine ()",UNII-53S5U404NU,UNII53S5U404NU,"6039 Sopharma",CHEBI:405,NSC407282,"NSC 407282"}

> <pdid>
PD000761

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{10235}

$$$$
CCI_2022
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0
    2.6900   -1.3600    0.0000 C   0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5876   -4.1204    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0
    0.1500    0.1000    0.0000 C   0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 18  5  1  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
M  END
> <name>
CCI_2022

> <id>
32484

> <plate>
HYCPK24643

> <well>
G9

> <supplier_cmpd_name>
Dihydroartemisinin

> <ctcr_id>
3922

> <supplier_cmpd_id>
HY-N0176

> <smiles>
CC1CCC2C(C)C(O)OC3OC4(C)CCC1C23OO4

> <pd_targets>
{LMNA,TP53,ALDH1A1,HTT,CYP3A4,SERCA}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor",Enzyme,"Unclassified protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)",Mitotic,"Cell Cycle Checkpoints","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","M Phase","G1/S DNA Damage 
Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","p53-Dependent G1/S
 DNA damage checkpoint","Ethanol oxidation","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expr
ession and activity","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Autodeg
radation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"antimalarial agent"}

> <synonyms>
{Dihydroartemisinin,GNF-Pf-5580,GNFPf5580,Dihydroqinghaosu,71939-50-9,71939509,alpha-Dihydroartemisinin,alphaDihydroartemisinin,81496-81-3,81496813,MFCD00274495,"3,6,9-trimethyldecahydro-3,12-epoxy(1,
2)dioxepino(4,3-i)isochromen-10-ol","3,6,9trimethyldecahydro3,12epoxy(1,2)dioxepino(4,3i)isochromen10ol",131175-87-6,131175876,CHEMBL600715,SCHEMBL14552892,"Dihydro Artemisinin (a",?,T0607,S2290,"Dihy
droartemisinin (DHA)"}

> <pdid>
PD001263

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{540327}

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8927   -4.7525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  1  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  2  0  0  0
    1.3297   -9.7248    0.0000 C   0  0
    2.6209   -7.4702    0.0000 C   0  0  1  0  0  0
    3.9225   -8.2157    0.0000 O   0  0
    2.6156   -5.9703    0.0000 C   0  0  2  0  0  0
    3.4799   -5.4672    0.0000 O   0  0
    1.3140   -5.2248    0.0000 C   0  0  2  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 25  1  0
 33 34  1  1
 22 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 20  1  0
 39 40  1  1
 18 41  1  0
 41 42  2  0
 42 14  1  0
 42 43  1  0
 43 10  1  0
M  END
> <name>
CCI_2022

> <id>
32485

> <plate>
HYCPK24638

> <well>
C3

> <supplier_cmpd_name>
Diosmin

> <ctcr_id>
3178

> <supplier_cmpd_id>
HY-N0178

> <smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <pd_targets>
{KMT2A,MEN1,AMPC,POLB,KDM1A,AURKB,AHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Reader,Hydrolase,Eraser,Kinase,Bromodomain,"Lysine demethylase","Protein Kinase","Lysine-specific demethylase","Other protein kinase group","Other
 protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","Catalytic receptors","Aryl hydrocarbon receptor","1.14.11.- Histone demethylases","Receptor kinases","Other protein kinases","
Aurora kinase (Aur) family"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Cell Cycle",Metabolism,"Base Excision Repair","Intracellular signaling by second messengers",Mitotic,"Biological oxidations","Resolution of Abasic Sites (AP sites)
","PIP3 activates AKT signaling","M Phase","Phase I - Functionalization of compounds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Mitotic Metaphas
e and Anaphase","Cytochrome P450 - arranged by substrate type","PCNA-Dependent Long Patch Base Excision Repair","Regulation of PTEN gene transcription","Mitotic Anaphase","Endogenous sterols","Separat
ion of Sister Chromatids"}

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor agonist","capillary stabilizing agent"}

> <synonyms>
{Spectrum_001563,Spectrum001563,Spectrum-001563,"Spectrum 001563",Spectrum2_000858,Spectrum2000858,Spectrum2-000858,"Spectrum2 000858",Spectrum3_001571,Spectrum3001571,Spectrum3-001571,"Spectrum3 0015
71",Spectrum4_000168,Spectrum4000168,Spectrum4-000168,"Spectrum4 000168",Spectrum5_001243,Spectrum5001243,Spectrum5-001243,"Spectrum5 001243",BSPBio_003102,BSPBio003102,BSPBio-003102,"BSPBio 003102",K
BioGR_000655,KBioGR000655,KBioGR-000655,"KBioGR 000655",KBioSS_002043,KBioSS002043,KBioSS-002043,"KBioSS 002043",DivK1c_000671,DivK1c000671,DivK1c-000671,"DivK1c 000671",SPECTRUM1503219,SPBio_000875,S
PBio000875,SPBio-000875,"SPBio 000875",HMS502B13,KBio1_000671,KBio1000671,KBio1-000671,"KBio1 000671",KBio2_002043,KBio2002043,KBio2-002043,"KBio2 002043",KBio2_004611,KBio2004611,KBio2-004611,"KBio2 
004611",KBio2_007179,KBio2007179,KBio2-007179,"KBio2 007179",KBio3_002602,KBio3002602,KBio3-002602,"KBio3 002602",NIN,1503219,DIOSMIN}

> <pdid>
PD001043

> <targets>
{Aryl Hydrocarbon Receptor}

> <classes>
{vascular protectant,Immunology/Inflammation}

> <pubchem_cids>
{5702226}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
32486

> <plate>
HYCPK24633

> <well>
D19

> <supplier_cmpd_name>
18²-Glycyrrhetinic acid

> <ctcr_id>
15954

> <supplier_cmpd_id>
HY-N0180

> <smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0180,"18²-Glycyrrhetinic acid","18²-Glycyrrhetinic acid"}

> <pdid>
PD001522

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  8 21  1  0
M  END
> <name>
CCI_2022

> <id>
32487

> <plate>
HYCPK24642

> <well>
A8

> <supplier_cmpd_name>
Fisetin

> <ctcr_id>
3121

> <supplier_cmpd_id>
HY-N0182

> <smiles>
Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{HSD17B10,APEX1,CASP7,MAPT,MAPK1,CYP3A4,ARG1,PIM1,MAPK10,GLO1,ACHE,POL,CDK5,CDK5R1,CDK6,FABI,ALOX15,KMT2A,MEN1,HBB,CREBBP,CSNK2A1,CSNK2A2,CSNK2B,FABG,ALOX12,AMY1A,FFP,HPGD,CASP1,GSK3B,HSD17B3,DXR,LCK,
BCHE,GSK3A,IMPA1,CYP2C9,AURKB,DPP3,SYK,FABZ,LMNA,XDH,CCNB1,CCNB2,CCNB3,CDK1,CDK2,ALD,CSNK2A3,TOP2A,RECQL,KDM4E,ALDH1A1,MAPK14}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Secreted protein","Other nuclear protein",Oxidoreductase,Protease,Kinase,"Cytochrome P450",Hydrolase,Lyase,Reader,Writer,Transferase,Isomerase
,Eraser,"Cysteine protease","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Histone acetyltransferase","Cytochrome P450 family 2","Metallo protease","Lysine demethylase","Cysteine protease CD
 clan","CMGC protein kinase group","Cytochrome P450 family 3A","CAMK protein kinase group","p300/CBP family","Other protein kinase group","TK protein kinase group","Cysteine protease CA clan","Cytochr
ome P450 family 2C","Metallo protease MAE clan","Jumonji domain-containing","Cysteine protease C14 family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMG
C protein kinase CDK family","Other protein kinase CK2 family","CMGC protein kinase GSK family","Tyrosine protein kinase Src family","Cysteine protease C1A family","Cytochrome P450 2C9","Other protein
 kinase AUR family","Metallo protease M49 family","Tyrosine protein kinase Syk family","CMGC protein kinase ERK1","CMGC protein kinase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein
 kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Peptidases and proteinases","Kinases (EC 2.7.x.x)","Cytochrome P450","L-Arginine turnover","Acetylcholine turnover","Eicosanoid turnover","Bromodomain-conta
ining proteins","Catalytic receptors","Inositol phosphate turnover","1.-.-.- Oxidoreductases","DNA topoisomerases","Chromatin modifying enzymes","CD: Cysteine (C) Peptidases","CMGC: Containing CDK",MA
PK,GSK3,"CLK families","CYP3 family",Arginase,"CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"Non-enzymatic BRD containing proteins","Prostaglandin synthases","Receptor kinases","I
nositol monophosphatase","CYP2 family: drug metabolising subset","MA: Metallo (M) Peptidases","1.14.11.- Histone demethylases","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","PIM fam
ily","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","Other protein kinases","M49: Dipeptidyl-peptidase III","ERK subfamily","JNK subfamily","CDK4 
subfamily","GSK subfamily","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","CDK1 subfamily","Casein kinase 2 (CK2) family","p38 subfamily","Src family","Syk family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Programmed Cell Death","Neuronal System","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Base Excision Rep
air",Apoptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid
 (TCA) cycle and respiratory electron transport",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Inositol phosphate metabolism","Biological oxidations","Metabolism of nucleotides","Bra
nched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Casca
des","Biosynthesis of specialized proresolving mediators (SPMs)","Neutrophil degranulation","FLT3 signaling in disease","Pyruvate metabolism and Citric Acid (TCA) cycle","Phospholipid metabolism","Mit
otic G1 phase and G1/S transition","Generic Transcription Pathway","SARS-CoV Infections","Fatty acid metabolism","HIV Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionaliza
tion of compounds","M Phase","Leishmania infection","Nucleobase catabolism","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Apoptotic factor-mediated response","Activat
ion of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Signaling by FLT3 ITD and TKD mutants","Pyruvate metabolism","Glycerophospholip
id biosynthesis","G1 Phase","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Fatty acyl-CoA biosynthesis","Host Interactions of HIV factors","Cytochrome 
P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Purine catabolism","G0 and Early G1","Ethanol oxidation","PCNA-Dependent Long Patch Base 
Excision Repair","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","STAT5 activation downstream 
of FLT3 ITD mutants","Synthesis of PC","Cyclin D associated events in G1","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of D-series resolvins","SARS-Co
V-1 Genome Replication and Transcription","Synthesis of very long-chain fatty acyl-CoAs","The role of Nef in HIV-1 replication and disease pathogenesis",Xenobiotics,"Mitotic Anaphase","Anti-inflammato
ry response favouring Leishmania parasite infection","Regulation of TP53 Activity","Transcription of E2F targets under negative control by DREAM complex","Activation of caspases through apoptosome-med
iated cleavage","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","TP53 Regulates Transcri
ption of Genes Involved in Cytochrome C Release","Biosynthesis of DPAn-3-derived maresins","TP53 Regulates Transcription of Caspase Activators and Caspases","Replication of the SARS-CoV-1 genome","Nef
-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","CYP2E1 reactions","Separation of Sister Chromatids","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE
) Reassembly","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regula
tion","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{CDK6,FASN}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{528-48-3,528483,5-Desoxyquercetin,5Desoxyquercetin,"2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)3,7dihydroxy4Hchromen4one","3,3',4',7-Tetrahydroxyflavone","3,3',4',7
Tetrahydroxyflavone",Cotinin,Fustel,Viset,Fisetholz,Superfustel,Fietin,Fustet,"Junger fustik","3,7,3',4'-Tetrahydroxyflavone","3,7,3',4'Tetrahydroxyflavone","Ventin sumach",T2879,NSC407010,"NSC 407010
",Fisetin}

> <pdid>
PD001338

> <targets>
{PPAR,Sirtuin,TNF Receptor}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5281614}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19  9  1  0
 19 20  2  0
M  END
> <name>
CCI_2022

> <id>
32488

> <plate>
HYCPK24639

> <well>
A6

> <supplier_cmpd_name>
Formononetin

> <ctcr_id>
2240

> <supplier_cmpd_id>
HY-N0183

> <smiles>
COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <pd_targets>
{HSD17B10,TP53,CYP1B1,IL2,CYP3A4,MAOB,NA,SMN1,KDM4E,CYP2C19,MAPT,ALDH1A1,HPGD,MAOA,CYP2D6,LEF,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Secreted protein","Epigenetic regulator","Other cytosolic protein",Oxidoreductase,"Cytochrome P450",Hydrolase,Reader,Eraser,Protease,"Cytochrome P450 family 1","Cytochr
ome P450 family 3","Methyl-lysine/arginine binding protein","Lysine demethylase","Cytochrome P450 family 2","Metallo protease",Bromodomain,"Cytochrome P450 family 1B","Cytochrome P450 family 3A","Tudo
r domain","Jumonji domain-containing","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 1B1","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome
 P450 2D6","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Catecholamine turnover","Chromatin modifying enzymes","Eicosanoid turnover","CYP1 family","CYP3 family","1.14.11.- Histone demethylases","CYP2 family: drug metabolising sub
set","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of RNA","Neuronal System",Disease,"Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Biological oxidations","R
NA Polymerase II Transcription","Metabolism of lipids","Metabolism of non-coding RNA","Transmission across Chemical Synapses","Infectious disease","Branched-chain amino acid catabolism","G1/S DNA Dama
ge Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Neurotransmitter receptors and 
postsynaptic signal transmission","Uptake and actions of bacterial toxins","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX
1","Biosynthesis of DHA-derived SPMs","Amine Oxidase reactions","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Uptake and function of anthrax toxins","p53-Dependent G1 DNA
 Damage Response","Endogenous sterols","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes
 by MAOA and MAOB",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Stabilization of p53","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Activation of 
AMPK downstream of NMDARs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ADH1C,SLC5A2}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{485-72-3,485723,"Biochanin B",Formononetol,7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one,7hydroxy3(4methoxyphenyl)4Hchromen4one,7-Hydroxy-4'-methoxyisoflavone,7Hydroxy4'methoxyisoflavone,7-hydroxy-3
-(4-methoxyphenyl)chromen-4-one,7hydroxy3(4methoxyphenyl)chromen4one,"4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-","4H1Benzopyran4one, 7hydroxy3(4methoxyphenyl)",4'-O-methyldaidz,4'Omethylda
idz,T0724,102007,Formononetin,FORMONONETIN}

> <pdid>
PD002254

> <targets>
{Apoptosis,FGFR}

> <classes>
{phytoestrogen,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280378}

$$$$
CCI_2022
  SciTegic11012413012D

 60 66  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0225    0.0000 O   0  0
  -11.6562   -6.7727    0.0000 K   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  1  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1904   -1.5090    0.0000 C   0  0  1  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  1  0  0  0
    7.7884   -1.5180    0.0000 O   0  0
    6.4971    0.7365    0.0000 C   0  0  2  0  0  0
    7.7988    1.4820    0.0000 O   0  0
    5.2007    1.4910    0.0000 C   0  0  1  0  0  0
    5.2090    2.9918    0.0000 O   0  0
    6.5124    3.7358    0.0000 C   0  0  2  0  0  0
    7.8063    2.9768    0.0000 O   0  0
    9.1106    3.7178    0.0000 C   0  0  1  0  0  0
    9.1210    5.2177    0.0000 C   0  0  1  0  0  0
   10.4252    5.9587    0.0000 O   0  0
    7.8272    5.9767    0.0000 C   0  0  2  0  0  0
    7.8376    7.4767    0.0000 O   0  0
    6.5229    5.2358    0.0000 C   0  0  1  0  0  0
    5.2292    5.9948    0.0000 O   0  0
   10.4066    2.9610    0.0000 C   0  0
   10.3988    1.4611    0.0000 O   0  0
   11.7105    3.7043    0.0000 O   0  0
   13.0059    2.9479    0.0000 K   0  0
    5.1883   -3.0099    0.0000 C   0  0
    6.4858   -3.7625    0.0000 O   0  0
    3.8880   -3.7576    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14  7  1  0
 14 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 18  1  0
 29 30  1  1
 21 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
  4 35  1  6
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 36  1  0
 43 44  1  6
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  1
 50 52  1  0
 52 45  1  0
 52 53  1  6
 47 54  1  1
 54 55  2  0
 54 56  1  0
 56 57  1  0
 38 58  1  1
 58 59  2  0
 58 60  1  0
M  END
> <name>
CCI_2022

> <id>
32489

> <plate>
HYCPK24636

> <well>
N22

> <supplier_cmpd_name>
Dipotassium glycyrrhizinate

> <ctcr_id>
14590

> <supplier_cmpd_id>
HY-N0184A

> <smiles>
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O[K])O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O[K])C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glycyrrhizic acid (dipotassium)","Dipotassium glycyrrhizate",HY-N0184A,"Dipotassium glycyrrhizinate","Dipotassium glycyrrhizinate"}

> <pdid>
PD125767

> <targets>
{Virus Protease}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    1.2623   -2.2495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8972   -0.6630    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 C   0  0
   -5.1981   -1.5046    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -7.8507   -1.3779    0.0000 C   0  0
   -8.1539   -2.8469    0.0000 O   0  0
   -8.8544   -0.2632    0.0000 C   0  0
   -8.1045    1.0359    0.0000 O   0  0
   -6.6372    0.7240    0.0000 C   0  0
   -5.5166    1.7211    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 25  9  1  0
M  END
> <name>
CCI_2022

> <id>
32490

> <plate>
HYCPK24643

> <well>
A8

> <supplier_cmpd_name>
Andrographolide

> <ctcr_id>
1541

> <supplier_cmpd_id>
HY-N0191

> <smiles>
CC1(CO)C(O)CCC2(C)C(CC=C3C(O)COC3=O)C(=C)CCC12

> <pd_targets>
{RORC,KMT2A,MEN1,CYP3A4,NR1H4,NFKB1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Nuclear receptor",Reader,"Cytochrome P450","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome P450 family 3","Nuclear hormone recepto
r subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Other cytosolic protein","Nuclear hormone receptor subfamily 1 group H
","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1F. Retinoic acid-related orphans","CYP3 family","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tran
scriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs","Immune System",
"Cytokine Signaling in Immune system","Metabolism of steroids","Signaling by Interleukins","Bile acid and bile salt metabolism","Interleukin-1 family signaling","Synthesis of bile acids and bile salts
","Interleukin-1 signaling","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{IL1B,IL6,NFKB1,NFKB2,TNF}

> <broad_moa>
{"tumor necrosis factor production inhibitor"}

> <synonyms>
{Andropanolide,5508-58-7,5508587,869807-57-8,869807578,BCP28277,MCULE-4379391397,MCULE4379391397,NCI60_003675,NCI60003675,NCI60-003675,"NCI60 003675",S2261,Andrographolide}

> <pdid>
PD002017

> <targets>
{Others,Autophagy,Influenza Virus,NF-ºB,SARS-CoV}

> <classes>
{Others,Anti-infection,Autophagy,NF-ºB}

> <pubchem_cids>
{343585}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18  3  1  0
 18 19  1  1
M  END
> <name>
CCI_2022

> <id>
32491

> <plate>
HYCPK24633

> <well>
D17

> <supplier_cmpd_name>
Arbutin

> <ctcr_id>
3667

> <supplier_cmpd_id>
HY-N0192

> <smiles>
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Melanin biosynthesis"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{497-76-7,497767,Uvasol,Ursin,p-Arbutin,pArbutin,Arbutoside,"4-Hydroxyphenyl beta-D-glucopyranoside","4Hydroxyphenyl betaDglucopyranoside","p-Hydroxyphenyl beta-D-glucoside","pHydroxyphenyl betaDgluco
side",Ursi,beta-Arbutin,betaArbutin,"p-Hydroxyphenyl beta-D-glucopyranoside","pHydroxyphenyl betaDglucopyranoside",Hydroquinone-O-beta-D-glucopyranoside,HydroquinoneObetaDglucopyranoside,4-Hydroxyphen
yl-beta-D-,4HydroxyphenylbetaD,T0473,T4911,300539,Prestw-1026,Arbutin,alpha-Arbutin,ARBUTIN}

> <pdid>
PD002012

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{440936}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0
    2.6900   -1.3600    0.0000 C   0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5846   -4.1210    0.0000 O   0  0
    1.8301   -5.4184    0.0000 C   0  0
    0.3301   -5.4132    0.0000 O   0  0
    2.5756   -6.7210    0.0000 C   0  0
    1.8211   -8.0184    0.0000 C   0  0
    2.5666   -9.3209    0.0000 C   0  0
    1.8126  -10.6176    0.0000 O   0  0
    4.0666   -9.3261    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 24 25  1  0
 25  5  1  0
 25 18  1  0
 25 26  1  6
 26 27  1  0
 27 20  1  0
M  END
> <name>
CCI_2022

> <id>
32492

> <plate>
HYCPK24645

> <well>
K8

> <supplier_cmpd_name>
Artesunate

> <ctcr_id>
7793

> <supplier_cmpd_id>
HY-N0193

> <smiles>
CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3O[C@@]4(C)CCC1[C@@]23OO4

> <pd_targets>
{EXP-1,HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{HMS3393I14,S2265,Artesunate}

> <pdid>
PD000729

> <targets>
{Ferroptosis,Parasite,STAT,Virus Protease}

> <classes>
{Anti-infection,Apoptosis,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{71296895}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  5
    1.6281   -2.2462    0.0000 N   0  3
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
32493

> <plate>
HYCPK24636

> <well>
L15

> <supplier_cmpd_name>
Azomycin

> <ctcr_id>
2720

> <supplier_cmpd_id>
HY-N0195

> <smiles>
[O-][N+](=O)c1[nH]ccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{2-Nitroimidazole,2Nitroimidazole,Azomycin,527-73-1,527731,2-NITRO-1H-IMIDAZOLE,2NITRO1HIMIDAZOLE,nitroimidazole,Amicin,"1H-Imidazole, 2-nitro-","1HImidazole, 2nitro","Imidazole, 2-nitro-","Imidazole,
 2nitro","Ro 05-9129","Ro 059129",MFCD00005185,"2-Nitroimidazole, 98","2Nitroimidazole, 98",36877-68-6,36877686,UNII-K8E96XL55D,UNIIK8E96XL55D,"Azomycin (2-Nitroimidazole)","Azomycin (2Nitroimidazole)
",K8E96XL55D,CHEBI:6,S2267}

> <pdid>
PD010798

> <targets>
{Others,Antibiotic,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{10701}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  2  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
CCI_2022

> <id>
32494

> <plate>
HYCPK24644

> <well>
L16

> <supplier_cmpd_name>
Baicalein

> <ctcr_id>
4052

> <supplier_cmpd_id>
HY-N0196

> <smiles>
Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3

> <pd_targets>
{CYP1A1,GRK6,ALOX15,XDH,KMT2A,MEN1,CDK1,KDM4E,APEX1,MAPT,FFP,THRB,RORC,ALOX15B,DXR,AURKB,LOX1.1,ALOX12,ALOX5,LEF,BLM,CYP2C9,HPGD,TP53,PTGS1,PTGS2,POL,PREP,ALD,SI,UGT1A1,HSD17B10,ALDH1A1,GLO1,L3MBTL1,C
SNK2A1,CSNK2A2,CSNK2A3,CSNK2B,RECQL,SMN1,KDM1A,CYP1B1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP3A4,DYRK1A,HSD17B3,LOX1.5,CCNB1,HBB
,CYP1A2,CYP2D6,PTPRS,REP,CYP2C19,ABCB1,GPR35,CREB1,PRSS1,PRSS2,PRSS3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Ion channel","Secreted protein",Transporter,"Membrane receptor","Unclassified protein","Cytochrome P450",Kinase,Oxidore
ductase,Reader,Eraser,Transferase,"Nuclear receptor",Protease,Hydrolase,Lyase,"Ligand-gated ion channel",Phosphatase,"Primary active transporter","Family A G protein-coupled receptor","Voltage-gated i
on channel","Cytochrome P450 family 1","Protein Kinase",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Serine protease","Methyl-
lysine/arginine binding protein","GABA-A receptor","Cytochrome P450 family 3","Protein Phosphatase","Cysteine protease","ATP-binding cassette","Small molecule receptor (family A GPCR)","Voltage-gated 
calcium channel","Cytochrome P450 family 1A","AGC protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor
 subfamily 1 group F","Other protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2C","Serine protease SC clan","MBT domain","Tudor domain","Lysine-specific demethylase","Cytochro
me P450 family 1B","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Tyrosine protein phosphatase","Cysteine protease CA clan","ABCB subfamily","Carboxylic acid receptor","Serine protease PA cl
an","Cytochrome P450 1A1","AGC protein kinase GRK family","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 
3","Other protein kinase AUR family","Metallo protease M34 family","Cytochrome P450 2C9","Serine protease S9A subfamily","Other protein kinase CK2 family","Cytochrome P450 1B1","Cytochrome P450 3A4","
CMGC protein kinase DYRK family","Cytochrome P450 2D6","Receptor tyrosine-protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19","Kynurenic acid receptor","Serine protease S1A subf
amily","AGC protein kinase GRK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Nuclear h
ormone receptors","Catalytic receptors","Peptidases and proteinases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","ATP-binding cassette transporter family","G protein-coupled receptor
s","Voltage-gated ion channels","CYP1 family","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1A. Thyroid hormo
ne receptors","1F. Retinoic acid-related orphans","Receptor kinases","CYP2 family: drug metabolising subset","Prostaglandin synthases","SC: Serine (S) Peptidases","CYP3 family","Receptor tyrosine phos
phatase (RTP) family","Viral protein targets","ABCB subfamily","Orphan and other 7TM receptors","Voltage-gated calcium channels","G protein-coupled receptor kinases (GRKs)","Cyclin-dependent kinase (C
DK) family","Other protein kinases","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins","Class A Orphans","GRK4 subf
amily","CDK1 subfamily","Aurora kinase (Aur) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Cell Cycle","DNA Repair","Neuronal System","Metabolism of proteins","Gene expression (Transcription)",Disease,"Metabolism of RNA","Immune System","Developmental Biol
ogy","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Metabolism of nucleotides",Mitotic,"Base Excision Repair","Transmission across Chemical Synapses","Post-translational protein m
odification","RNA Polymerase II Transcription","Infectious disease","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of amino acids and derivatives","The 
citric acid (TCA) cycle and respiratory electron transport","Metabolism of non-coding RNA","Intracellular signaling by second messengers","Innate Immune System","Signaling by Receptor Tyrosine Kinases
","Abacavir transport and metabolism","Nervous system development","Phase I - Functionalization of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","
Nucleobase catabolism","Regulation of mitotic cell cycle","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Generic Transcription P
athway","Fatty acid metabolism","M Phase","Uptake and actions of bacterial toxins","Homology Directed Repair","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","Metabolic disorders o
f biological oxidation enzymes","Branched-chain amino acid catabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","snRNP Assembly","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tran
sition","Neutrophil degranulation","Signaling by NTRKs","SARS-CoV Infections","Abacavir transmembrane transport","GPCR ligand binding","Toll-like Receptor Cascades","Axon guidance","Cytochrome P450 - 
arranged by substrate type","G alpha (s) signalling events","Biosynthesis of DPA-derived SPMs","Purine catabolism","APC/C-mediated degradation of cell cycle proteins","Resolution of AP sites via the m
ultiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Arachidonic acid
 metabolism","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","
p53-Dependent G1/S DNA damage checkpoint","Intestinal saccharidase deficiencies","Defective UGT1A1 causes hyperbilirubinemia","Ethanol oxidation","Pyruvate metabolism","Transcriptional Regulation by T
P53","PTEN Regulation","G0 and Early G1","Fatty acyl-CoA biosynthesis","Signaling by NTRK3 (TRKC)","SARS-CoV-2 Infection","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","
NCAM signaling for neurite out-growth",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","PCNA-Dependent Long Patch Base Excision
 Repair","Post NMDA receptor activation events","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of 15-eicosatetraenoic acid derivatives","Mitot
ic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of TP53 Activity","Regulation of PTEN gene transcripti
on","Endogenous sterols","Biosynthesis of maresins","Synthesis of very long-chain fatty acyl-CoAs","SARS-CoV-2 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","NCAM1
 interactions","Biosynthesis of DPAn-3-derived protectins and resolvins","APC/C:Cdc20 mediated degradation of mitotic proteins","Activation of AMPK downstream of NMDARs","Separation of Sister Chromati
ds","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived 13-series resolvins","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Stabilization of p53","Regulation of
 TP53 Activity through Methylation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-2 genome","MAP kinase activation
","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3
 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{baicalein,491-67-8,491678,"5,6,7-Trihydroxyflavone","5,6,7Trihydroxyflavone","5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one","5,6,7trihydroxy2phenyl4Hchromen4one",Noroxylin,BaiKalein,"5,6,7-trihydroxy-2
-phenylchromen-4-one","5,6,7trihydroxy2phenylchromen4one",Baicelein,MFCD00017459,UNII-49QAH60606,UNII49QAH60606,NSC661431,CHEMBL8260,4H-1-Benzopyran-4-one,4H1Benzopyran4one,5,6,7-trih,7trih,T2858,1504
002,Baicalein,BAICALEIN}

> <pdid>
PD000773

> <targets>
{Ferroptosis,Influenza Virus,Xanthine Oxidase}

> <classes>
{antiviral (HIV),Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281605}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    5.1852    3.0091    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    2.5923    1.5001    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    7.7884    1.5180    0.0000 O   0  0
    7.8010   -1.4797    0.0000 C   0  0
    7.8088   -2.9796    0.0000 O   0  0
    9.0964   -0.7233    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  6
  7 10  1  1
 10 11  1  0
 10 12  2  0
  5 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 16  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 14  1  0
 25 26  1  0
 18 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
CCI_2022

> <id>
32495

> <plate>
HYCPK24643

> <well>
A16

> <supplier_cmpd_name>
Baicalin

> <ctcr_id>
7186

> <supplier_cmpd_id>
HY-N0197

> <smiles>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4

> <pd_targets>
{KDM1A,PREP,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP1A2,CCNB1,CDK1,ABCC2,MEX-5,FFP,IMPA1,HPGD,MAPT,KMT2A,MEN1,GAA,ALDH1A1,POS-1,P
OLB,AMPC,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Transporter,"Transcription factor","Other cytosolic protein",Eraser,Protease,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Primary active transporte
r",Transferase,Hydrolase,Reader,Oxidoreductase,"Lysine demethylase","Serine protease","GABA-A receptor","Cytochrome P450 family 1","Protein Kinase","ATP-binding cassette",Bromodomain,"Lysine-specific 
demethylase","Serine protease SC clan","Cytochrome P450 family 1A","CMGC protein kinase group","ABCC subfamily","Serine protease S9A subfamily","Cytochrome P450 1A1","CMGC protein kinase CDK family","
CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","Inositol phosphate turnover","Eicosanoid turnover","3.2.1.
- Glycosidases","1.14.11.- Histone demethylases","SC: Serine (S) Peptidases","CYP1 family","ABCC subfamily","Inositol monophosphatase","Prostaglandin synthases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Neuronal System","DNA Repair","Intracellular signaling by second messengers","Biological oxidations","Disorders of transmembrane transporters","Inositol phos
phate metabolism","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of metabolism","Base Excision Repair","PIP3 activates AKT signaling","Phase I - Functionalization of compound
s","ABC transporter disorders","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmissi
on","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","PTEN Regulation","Cytochrome P450 - arranged by substrate type","Defective ABCC2 causes DJS","Biosynthesis of DHA-der
ived SPMs","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Regula
tion of PTEN gene transcription",Xenobiotics,"Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excisi
on Repair","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL285081,HMS3884H11,ZINC34114798,AKOS022168217,CCG-269190,CCG269190,N1778,S2269,A815791,Baicalin}

> <pdid>
PD000637

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{13654833}

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0866   -8.2610    0.0000 O   0  0
    6.4885   -9.7610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
  6 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 17 22  1  0
M  END
> <name>
CCI_2022

> <id>
32496

> <plate>
HYCPK24641

> <well>
J9

> <supplier_cmpd_name>
Nordihydroguaiaretic acid

> <ctcr_id>
12416

> <supplier_cmpd_id>
HY-N0198

> <smiles>
CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O

> <pd_targets>
{HSD17B10,HPL,IGF1R,ALDH1A1,FOS,JUN,REP,ALOX5,ALOX15,ALOX12,LOX1.1,ALOX15B,GAG-POL,MEX-5,TTR,CYP19A1,HSP90AA1,HSP90AB1,KDM4E,ALD,RECQL,MAPT,FFP,G6PD-6PGL,HIF1A,PTGS1,HSD17B2,ESR1,TP53,CYP3A4,LTB4R,TDP
1,HPGD,POS-1,HSF1,HSD17B1,MAPK1,PTGS2,AR,TRPA1,CYP2C9,CYP2C19,USP2,BLM,CYP2D6,GMNN,NFKB1,FTL,PMP22,KMT2A,MEN1,CHRM1,LEF,THPO,POLB,NS1,LMNA,GLA,CYP1A2,MTOR}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Secreted protein","Other cytosolic protein","Epigenetic regulator","Membrane receptor","Ion channel",Oxidoreductase,Kinase,Transferase,"Cytochrom
e P450",Eraser,"Nuclear receptor","Family A G protein-coupled receptor",Hydrolase,"Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 19","Lysine demethylase","Nuclear hormone recepto
r subfamily 3","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Transient receptor potential channel","TK protein kinase group","Cytochrome P450 family 19A","Jumonji domain-contai
ning","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group C"
,"Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 3A4","Leukotriene receptor","CMGC protein kinase MAPK family","Nu
clear hormone receptor subfamily 3 group C member 4","CMGC protein kinase ERK1","Other nuclear protein",Protease,Reader,"Cytochrome P450 family 2","Cysteine protease",Bromodomain,"Metallo protease","C
ytochrome P450 family 1","Cytochrome P450 family 2C","Cysteine protease CA clan","Cytochrome P450 family 2D","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Atypical prot
ein kinase group","Cytochrome P450 2C9","Cytochrome P450 2C19","Cysteine protease C19 family","Cytochrome P450 2D6","Acetylcholine receptor","Metallo protease M34 family","Cytochrome P450 1A1","Atypic
al protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Ion channels","Catalytic receptors","Anti-infective targets","Eicosanoid turnover",Transthyretin,"Cytochrome P450","Chromatin modifying enzymes","1.-.-.- Ox
idoreductases","Nuclear hormone receptors","G protein-coupled receptors","Heat shock proteins","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases","Viral protein targets",Lipoxygena
ses,CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases",Cyclooxygenase,"Steroid hormone receptors","CYP3 family","Leukotriene receptors","Prostaglandin synthases","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Transient Receptor Potential channels","TK: Tyrosine kinase","Coronavirus (CoV) proteins","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases
)","3C. 3-Ketosteroid receptors","Receptor tyrosine kinases (RTKs)","ERK subfamily","Type II RTKs: Insulin receptor family","Peptidases and proteinases","CYP2 family: drug metabolising subset","CA: Cy
steine (C) Peptidases","Acetylcholine receptors (muscarinic)","CYP1 family",Atypical,"C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Neuronal System","Cellular responses to external stimuli","Gene expression (Transcription)","Cell Cycle","DNA Repair","Immune System","Transport of small mol
ecules","Metabolism of amino acids and derivatives","Signaling by Receptor Tyrosine Kinases","Biological oxidations","Infectious disease","Metabolism of lipids","Signaling by GPCR","Transmission acros
s Chemical Synapses","Cellular responses to stress","RNA Polymerase II Transcription","Cell Cycle Checkpoints",Mitotic,"DNA Double-Strand Break Repair","Innate Immune System","Ion channel transport","
Branched-chain amino acid catabolism","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Phase I - Functionalization of compounds","SARS-CoV Infections","Biosynthesis of specialized 
proresolving mediators (SPMs)","Fatty acid metabolism","HIV Infection","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Me
tabolism of steroids","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","GPCR ligand binding","Mitotic G2-G2/M phases","Nonhomologous End-Joining (NHEJ)","Cellular response to heat stress"
,"Toll-like Receptor Cascades","Stimuli-sensing channels","IGF1R signaling cascade","Ethanol oxidation","SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","HIV Lif
e Cycle","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-induci
ble Factor Alpha","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like recept
ors)","G2/M Transition","HSF1-dependent transactivation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","TRP channels","IRS-related events triggered by IGF1R","SARS-CoV-2 
Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Synthesis of 15-eicosatetraenoic acid derivatives","Early Phase of HIV Life Cycle","Visual phototransduction","Endogenous sterols",
"Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Estrogen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","p53-Dependent G1 DNA
 Damage Response","Biosynthesis of maresins","Eicosanoid ligand-binding receptors","Centrosome maturation","Biosynthesis of D-series resolvins","Attenuation phase","MyD88 cascade initiated on plasma m
embrane","RUNX2 regulates bone development","Replication of the SARS-CoV-2 genome","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosy
nthesis of DPAn-3-derived maresins","Integration of provirus","The canonical retinoid cycle in rods (twilight vision)","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of
 maresin-like SPMs","Leukotriene receptors","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","RUNX2 regulates osteoblast differentiation"
,"2-LTR circle formation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are i
nactivated","Vesicle-mediated transport","Developmental Biology",Hemostasis,"Cytokine Signaling in Immune system","Membrane Trafficking","Nervous system development","Platelet activation","signaling a
nd aggregation","Base Excision Repair","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated init
iation of Schwann cell myelination","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","M Phase","Sphingolipid metabolism","Transc
riptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Interleukin-1 family signaling","Golgi Associated Vesicle Biogenesis","Up
take and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism",Xenobiotics,"Regulat
ion of TP53 Activity","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","Interleukin-1 signaling","Amine ligand-binding receptors","PCNA-Dependent Long Patch Bas
e Excision Repair","Mitotic Anaphase","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Musc
arinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Degradation","Presynaptic phase of homologous 
DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{"NORDIHYDROGUAIARETIC ACID",500-38-9,500389,NDGA,"Dihydronorguaiaretic acid",Actinex,"Nordihydroguairaretic acid","1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-","1,2Benzenediol, 4,4'(2,3di
methyl1,4butanediyl)bis","Norhydroguaiaretic acid","Norguaiaretic acid, dihydro-","Norguaiaretic acid, dihydro",Dinorgu,TJS2190,nordihydroguaiareticacid}

> <pdid>
PD001362

> <targets>
{Antioxidant,Autophagy,Ferroptosis,Lipoxygenase}

> <classes>
{oxidation-reduction,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4534}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  3
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
 11 17  1  0
M  END
> <name>
CCI_2022

> <id>
32497

> <plate>
HYCPK24645

> <well>
L14

> <supplier_cmpd_name>
Atractylenolide I

> <ctcr_id>
12429

> <supplier_cmpd_id>
HY-N0201

> <smiles>
CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{SCHEMBL18827263,FT-0686575,FT0686575,T5S0167,"Atractylenolide I"}

> <pdid>
PD012039

> <targets>
{TNF-¦Á,IL-6,JAK,STAT,Toll-like Receptor (TLR)}

> <classes>
{Apoptosis,Immunology/Inflammation,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{14448072}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  1  0            999 V2000
   -3.0602   -2.9402    0.0000 C   0  0  1  0  0  0
   -3.0602   -1.5801    0.0000 C   0  0  2  0  0  0
   -1.8601   -0.8600    0.0000 C   0  0  2  0  0  0
   -0.7000   -1.5801    0.0000 C   0  0  2  0  0  0
   -0.7000   -2.9402    0.0000 C   0  0
   -1.8601   -3.6202    0.0000 C   0  0
    0.6108   -0.8509    0.0000 C   0  0
   -2.3401   -2.1401    0.0000 C   0  0
   -5.3803   -2.9402    0.0000 C   0  0  2  0  0  0
   -4.2202   -3.6202    0.0000 C   0  0
   -2.9043   -4.3401    0.0000 C   0  0
   -5.5361   -4.3402    0.0000 C   0  0
   -5.3803   -1.5801    0.0000 C   0  0
   -4.2202   -0.8600    0.0000 C   0  0
   -3.0489   -0.0801    0.0000 C   0  0
   -1.7667   -2.1806    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  3  8  1  1
  9  8  1  1
  9 10  1  0
 10  1  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14  2  1  0
  2 15  1  6
  1 16  1  6
M  END
> <name>
CCI_2022

> <id>
32498

> <plate>
HYCPK24636

> <well>
E11

> <supplier_cmpd_name>
Patchouli alcohol

> <ctcr_id>
11158

> <supplier_cmpd_id>
HY-N0207

> <smiles>
[C@@]12([C@@]3([C@H]([C@H](CC1)C)C[C@H](C2(C)C)CC3)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Patchouli alcohol",Patchoulol,5986-55-0,5986550,"patchouli camphor",patchoulanol,"(-)-patchouli alcohol","()patchouli alcohol",UNII-HHH8CPR1M2,UNIIHHH8CPR1M2,"Patchoulic alcohol",(-)-patchoulol,()pa
tchoulol,HHH8CPR1M2,Patchouli-alcohol,Patchoulialcohol,(1R,3R,6S,7S,8S)-2,8S)2,2,6,8-tetramethyltricyclo(5.3.1.03,8tetramethyltricyclo(5.3.1.03,8,T2916}

> <pdid>
PD017231

> <targets>
{Others,Bacterial}

> <classes>
{Immunology/Inflammation,Anti-infection}

> <pubchem_cids>
{10955174}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
CCI_2022

> <id>
32499

> <plate>
HYCPK24646

> <well>
C11

> <supplier_cmpd_name>
Benzoic acid

> <ctcr_id>
5472

> <supplier_cmpd_id>
HY-N0216

> <smiles>
COC(=O)Oc1ccccc1C(O)=O

> <pd_targets>
{HPGD,HSD17B10,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DHA-d
erived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CARBONIC ACID, METHYL ESTER, ESTER with SALICYLIC ACID",UNII-UI6KKA249B,UNIIUI6KKA249B,"UNII UI6KKA249B",UI6KKA249B,"Benzoic acid, 2-((methoxycarbonyl)oxy)-","Benzoic acid, 2((methoxycarbonyl)oxy)",
"Benzoic acid","2 ((metho",211363,"METHOXYCARBONYLSALICYLIC ACID"}

> <pdid>
PD002126

> <targets>
{Bacterial,Endogenous Metabolite,Fungal}

> <classes>
{antiinflamation,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{26579}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
M  END
> <name>
CCI_2022

> <id>
32500

> <plate>
HYCPK24636

> <well>
J13

> <supplier_cmpd_name>
Epigoitrin

> <ctcr_id>
13112

> <supplier_cmpd_id>
HY-N0224

> <smiles>
C=CC1CNC(=S)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Goitrin,DL-Goitrin,DLGoitrin,13190-34-6,13190346,5-Vinyloxazolidine-2-thione,5Vinyloxazolidine2thione,"2-Oxazolidinethione, 5-ethenyl-","2Oxazolidinethione, 5ethenyl",(+/-)-goitrin,(+/)goitrin,"5-eth
enyl-1,3-oxazolidine-2-thione","5ethenyl1,3oxazolidine2thione",5-Ethenyl-2-oxazolidinethione,5Ethenyl2oxazolidinethione,(+-)-Goitrin,(+)Goitrin,"EINECS 236-145-3","EINECS 2361453","2-Oxazolidinethione
, 5-vinyl-, DL-","2Oxazolidinethione, 5vinyl, DL","( R",T5S0092,T2S1778,Epigoitrin}

> <pdid>
PD087182

> <targets>
{Others,Influenza Virus}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{3034683}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
    2.5933   -6.0050    0.0000 O   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
M  END
> <name>
CCI_2022

> <id>
32501

> <plate>
HYCPK24641

> <well>
J7

> <supplier_cmpd_name>
(-)-Epigallocatechin

> <ctcr_id>
16125

> <supplier_cmpd_id>
HY-N0225

> <smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Epigallocatechin,L-Epigallocatechin,HY-N0225,(-)-Epigallocatechin,(-)-Epigallocatechin}

> <pdid>
PD002159

> <targets>
{Autophagy,MMP}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  3
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -7.9209    3.2864    0.0000 O   0  0
   -8.8026    4.5000    0.0000 C   0  0
   -7.9210    5.7135    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  2  3
 20 11  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
  4 24  1  0
 24 25  1  0
M  CHG  1  11   1
M  END
> <name>
CCI_2022

> <id>
32502

> <plate>
HYCPK24640

> <well>
C14

> <supplier_cmpd_name>
Epiberberine

> <ctcr_id>
12520

> <supplier_cmpd_id>
HY-N0226

> <smiles>
COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC

> <pd_targets>
{PTPN1,SENP8,NA,BCHE,FTSZ,TERT,GSC2,TSHR,KCNH2,CYP1B1,ALDH1A1,CYP2D6,ACHE,HIF1A,ALD,IMPA1,KMT2A,MEN1,CYP3A4,MAPT,CYP1A2,HTT,HTR4,RAD52,LEF,RORC,LMNA,AMPC,AKR1C3,AKR1C2,ADRA2B,CHRM1,ADRA2C,HTR2B,SIGMAR
1,NPSR1,SAE1,UBA2,POLB,KDM4E,UBE2I,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Phosphatase,Protease,Hydrolase,Transfer
ase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,"Nuclear receptor","Protein Phosphatase","Cysteine protease","Peptide receptor (family A G
PCR)","Potassium channels","Cytochrome P450 family 1","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Metallo protease","Nuclear hormone re
ceptor subfamily 1","Tyrosine protein phosphatase","Cysteine protease CE clan","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytoch
rome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C48 family","Cytochrome P450 1B1","C
ytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Acetyl
choline receptor",Aminoacyltransferase,Eraser,"Lysine demethylase","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450
","Inositol phosphate turnover","Nuclear hormone receptors","Eicosanoid turnover","Sigma receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","CE: Cysteine (C) Peptidases","Glycoprotein
 hormone receptors","Potassium channels","CYP1 family","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Adrenoceptors,"Acetylcholine receptors (muscarinic)","C48: Ulp1 endopeptidase","Voltage-gated potassium channels","Chromatin modifying enzymes","Neuropeptide S receptor",
"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Muscle contraction","Cellular responses to external stimuli","Neuronal System","DNA Repair","Signal Transdu
ction","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Chromosome Maintenance","Infectious disease","Cardiac conduction","Biological oxidations","Ce
llular responses to stress","Inositol phosphate metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Generic Transcription Pathway",Deubiqu
itination,"Phospholipid metabolism","Telomere Maintenance","Leishmania infection","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Influenza 
Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Direct
ed Repair","Uptake and actions of bacterial toxins","M Phase","Metabolism of steroids","GPCR ligand binding","SARS-CoV Infections","Transcriptional Regulation by MECP2","UCH proteinases","Glycerophosp
holipid biosynthesis","Extension of Telomeres","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Virus Assembly and Release","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Sin
gle Strand Annealing (SSA)","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-li
ke receptors)","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Telomere Extension By Telomerase","Anti-inflammatory response favouring Leishmania
 parasite infection","Endogenous sterols",Xenobiotics,"Assembly of Viral Components at the Budding Site","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 expressi
on and activity","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Synthesis of bile acids and bile salts","Amine ligand-binding rece
ptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Biosyn
thesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids an
d bile salts via 24-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Base Excision Repair",SUMOylation,"R
esolution of Abasic Sites (AP sites)","Processing and activation of SUMO","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO is conjugated to E1 (UBA2:SAE1)","PCNA-De
pendent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Postmitotic nuclear pore complex (NPC) reformation"}

> <broad_targets>
{LDLR}

> <broad_moa>
{"LDL receptor activator"}

> <synonyms>
{Epiberberine,6873-09-2,6873092,MLS000563434,SMR000232286,GNF-Pf-2355,GNFPf2355,"Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-","Benz(a)1,3benzodioxolo(4,5g)quinolizinium,
 11,12dihydro8,9dimethoxy",cid_160876,cid160876,cid-160876,"cid 160876",CHEMBL1197637,BDBM50986,DTXSID90218854,HMS2229E04,HMS3358O04,HY-N0226,HYN0226,ZINC6017816,s9152,AKOS0,T5S2361}

> <pdid>
PD006954

> <targets>
{ERK1/2,MEK1,AChE,Beta-secretase}

> <classes>
{MAPK,Neuronal Signaling}

> <pubchem_cids>
{160876}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.3990    0.8119    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  3
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2164    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  2  0
 21  9  1  0
 21 22  1  0
 22  6  2  0
 22 23  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2   1  -1   9   1
M  END
> <name>
CCI_2022

> <id>
32503

> <plate>
HYCPK24643

> <well>
A22

> <supplier_cmpd_name>
Epiberberine (chloride)

> <ctcr_id>
16160

> <supplier_cmpd_id>
HY-N0226A

> <smiles>
[Cl-].COc1cc2CC[n+]3cc4c5OCOc5ccc4cc3c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0226A,"Epiberberine (chloride)","Epiberberine (chloride)"}

> <pdid>
PD006954

> <targets>
{AChE,Beta-secretase,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6131    7.4988    0.0000 C   0  0
    3.9147    8.2443    0.0000 C   0  0
    5.2111    7.4898    0.0000 C   0  0
    6.5127    8.2353    0.0000 O   0  0
    5.2059    5.9898    0.0000 C   0  0
    3.9043    5.2443    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  7 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
  2 24  1  0
M  END
> <name>
CCI_2022

> <id>
32504

> <plate>
HYCPK24636

> <well>
J7

> <supplier_cmpd_name>
Bavachalcone

> <ctcr_id>
14556

> <supplier_cmpd_id>
HY-N0231

> <smiles>
CC(=CCc1cc(C(=O)\C=C\c2ccc(O)cc2)c(O)cc1O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Broussochalcone B",HY-N0231,Bavachalcone,Bavachalcone}

> <pdid>
PD100444

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 O   0  0
   -5.2818   -4.3363    0.0000 C   0  0
   -6.7736   -4.1795    0.0000 C   0  0
   -7.3837   -2.8092    0.0000 C   0  0
   -6.5020   -1.5957    0.0000 C   0  0
   -7.6553   -5.3931    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 17 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23  8  1  0
  6 24  1  0
  2 25  1  0
M  END
> <name>
CCI_2022

> <id>
32505

> <plate>
HYCPK24643

> <well>
C8

> <supplier_cmpd_name>
Psoralidin

> <ctcr_id>
12598

> <supplier_cmpd_id>
HY-N0232

> <smiles>
CC(=CCc1c(cc2c(c1)c1c(c3c(o1)cc(cc3)O)c(=O)o2)O)C

> <pd_targets>
{ALOX5AP}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","SARS-CoV Infections","Fatty acid metabolism","SARS-CoV-1 Infection","Arachidonic acid metabolism","SARS-CoV-1 Genome Replication and Tr
anscription","Synthesis of 5-eicosatetraenoic acids","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Psoralidin,18642-23-4,18642234,"3,9-Dihydroxy-2-prenylcoumestan","3,9Dihydroxy2prenylcoumestan",UNII-G16ZUQ069L,UNIIG16ZUQ069L,G16ZUQ069L,"3,9-dihydroxy-2-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chro
men-6-one","3,9dihydroxy2(3methylbut2enyl)(1)benzofuro(3,2c)chromen6one","Psoralidin (5)",3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,9Dihydroxy2(3methyl2butenyl)6Hbenzofuro(3,2-c)(1)benzopyra
n-6,2c)(1)benzopyran6,T3399}

> <pdid>
PD019002

> <targets>
{"Estrogen/progestogen Receptor",Akt,"Phosphatidylinositol 3-kinase",Bacterial,COX,Lipoxygenase,Notch,"Reactive Oxygen Species"}

> <classes>
{Cytoskeletal Signaling,Others,PI3K/Akt/mTOR signaling,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{5281806}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2570    0.0000 C   0  0
   -7.7918    3.0092    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
  1 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
> <name>
CCI_2022

> <id>
32506

> <plate>
HYCPK24635

> <well>
A4

> <supplier_cmpd_name>
Bavachin

> <ctcr_id>
12254

> <supplier_cmpd_id>
HY-N0233

> <smiles>
[C@H]1(CC(=O)c2c(O1)cc(c(c2)CC=C(C)C)O)c1ccc(cc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bavachin,19879-32-4,19879324,CORYFOLIN,(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one,(S)7Hydroxy2(4hydroxyphenyl)6(3methylbut2en1yl)chroman4one,CHEMBL469444,SCHEMBL4223610,
HY-N0233,HYN0233,MFCD11617359,s5469,ZINC15115057,AKOS032962062,CCG-267746,CCG267746,CS-6113,CS6113,W1593,879B324,T3846}

> <pdid>
PD044198

> <targets>
{ER¦Á,ER¦Â,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{14236566}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.2181   -4.5224    0.0000 C   0  0
    6.5178   -3.7736    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    7.7858   -7.5171    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
  2 19  1  0
M  END
> <name>
CCI_2022

> <id>
32507

> <plate>
HYCPK24644

> <well>
L17

> <supplier_cmpd_name>
Bakuchiol

> <ctcr_id>
13791

> <supplier_cmpd_id>
HY-N0235

> <smiles>
CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C

> <pd_targets>
{EPAS1,HIF1A}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{HIF1A}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{Bakuchiol,10309-37-2,10309372,(+)-Bakuchiol,(+)Bakuchiol,UNII-OT12HJU3AR,UNIIOT12HJU3AR,(S)-Bakuchiol,(S)Bakuchiol,C18H24O,OT12HJU3AR,"4-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenol","4(3Ethenyl3,7d
imethyl1,6octadienyl)phenol","Phenol, 4-((1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadienyl)-","Phenol, 4((1E,3S)3ethenyl3,7dimethyl1,6octadienyl)","UP 256",4-(3,4(3,7-Dimethyl-3-vinylocta-1,7Dimethyl3viny
locta1,6-dien-1-y,6dien1y,T3400}

> <pdid>
PD012036

> <targets>
{"Immunology & Inflammation related","DNA polymerase I",Autophagy,"p38 MAPK"}

> <classes>
{DNA Damage/DNA Repair,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{5468522}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.6807  -12.2821    0.0000 C   0  0
    4.8015  -11.0667    0.0000 C   0  0
    5.4139   -9.6965    0.0000 C   0  0
    4.5343   -8.4805    0.0000 C   0  0
    3.6547   -7.2645    0.0000 C   0  0
    2.7750   -6.0485    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
M  END
> <name>
CCI_2022

> <id>
32508

> <plate>
HYCPK24634

> <well>
H8

> <supplier_cmpd_name>
Atractylodin

> <ctcr_id>
11777

> <supplier_cmpd_id>
HY-N0238

> <smiles>
C/C=C/C#CC#C/C=C/c1ccco1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Atractylodin,55290-63-6,55290636,"2-((1E,7E)-nona-1,7-dien-3,5-diynyl)furan","2((1E,7E)nona1,7dien3,5diynyl)furan",Atractydin,"2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan","2((1E,7E)Nona1
,7dien3,5diyn1yl)furan1yl)furan","(E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan","(E,E)2(1,7Nonadiene3,5diynyl)furan",CHEBI:80795,DTXSID901019940,BCP28324,HY-N0238,HYN0238,ZINC2572532,MFCD0,T3666}

> <pdid>
PD056696

> <targets>
{lipase,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{5321047}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
  8 21  1  0
  3 22  1  0
M  END
> <name>
CCI_2022

> <id>
32509

> <plate>
HYCPK24634

> <well>
H10

> <supplier_cmpd_name>
Herbacetin

> <ctcr_id>
13368

> <supplier_cmpd_id>
HY-N0240

> <smiles>
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O

> <pd_targets>
{NANH,NA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Herbacetin,527-95-7,527957,8-Hydroxykaempferol,8Hydroxykaempferol,"3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one","3,5,7,8tetrahydroxy2(4hydroxyphenyl)chromen4one",CHEMBL611029,"3,4',5,7,8-Pe
ntahydroxyflavone","3,4',5,7,8Pentahydroxyflavone","3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one","3,5,7,8tetrahydroxy2(4hydroxyphenyl)4Hchromen4one",2-(4-hydroxyphenyl)-3,2(4hydroxypheny
l)3,5,7,8-tetrakis(oxid,8tetrakis(oxid,T5S1331}

> <pdid>
PD060924

> <targets>
{Others}

> <classes>
{PI3K/Akt/mTOR signaling,Others}

> <pubchem_cids>
{5280544}

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3947    1.7666    0.0000 C   0  0
    3.8651    1.4704    0.0000 O   0  0
    1.7758    3.1330    0.0000 O   0  0
    0.2851    2.9666    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212    2.3710    0.0000 C   0  0
   -0.7324    4.0698    0.0000 C   0  0
   -2.2130    4.0007    0.0000 C   0  0
   -2.7252    5.4105    0.0000 O   0  0
   -1.5426    6.3333    0.0000 C   0  0
   -0.2996    5.4938    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  0
  7 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 13  1  0
M  END
> <name>
CCI_2022

> <id>
32510

> <plate>
HYCPK24645

> <well>
K4

> <supplier_cmpd_name>
Fraxinellone

> <ctcr_id>
13033

> <supplier_cmpd_id>
HY-N0242

> <smiles>
CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3

> <pd_targets>
{GAA,TSHR,FTL,RORC}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Hydrolase,"Family A G protein-coupled receptor","Nuclear receptor","Peptide receptor (family A GPCR)","Nuclear hormone recepto
r subfamily 1","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Nuclear hormone receptors","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Vesicle-mediated transport","Gene expression (Transcription)","Diseases of metabolism","Infectious disease","Membrane Trafficking","RNA Polymerase II Transcription","Diseases of carbohydrate
 metabolism","Leishmania infection","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Glycogen storage diseases","Leishmania parasite growth and survival","Golgi Associated Vesicl
e Biogenesis","Transcriptional regulation by RUNX3","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and C
ell Migration","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one","3Furan3yl3a,7dimethyl3a,4,5,6tetrahydro3Hisobenzofuran1one",Oprea1_476258,Oprea1476258,Oprea1-476258,"Oprea1 476258",MLS000071
950,CHEMBL1595442,HMS2303P10,AKOS000635151,SMR000009046,DB-050216,DB050216,FT-0686613,FT0686613,SR-01000315748,SR01000315748,SR-01000315748-1,SR010003157481,3-(3-furyl)-3a,3(3furyl)3a,4,5,6-tetrahydro
-3a,6tetrahydro3a,7-,7,T6S0071,Fraxinellone}

> <pdid>
PD086885

> <targets>
{Others,HIF/HIF Prolyl-Hydroxylase,PD-1/PD-L1,STAT}

> <classes>
{Others,Immunology/Inflammation,JAK/STAT Signaling,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
{500095}

$$$$
CCI_2022
  SciTegic11012413012D

 41 46  0  0  1  0            999 V2000
    3.6002    1.8430    0.0000 O   0  0
    4.1145    0.4339    0.0000 C   0  0  2  0  0  0
    5.5920    0.1754    0.0000 C   0  0
    6.1069   -1.2335    0.0000 C   0  0
    7.5845   -1.4920    0.0000 C   0  0
    8.5471   -0.3417    0.0000 O   0  0
    8.0993   -2.9009    0.0000 C   0  0
    7.1366   -4.0512    0.0000 C   0  0
    7.6515   -5.4601    0.0000 O   0  0
    5.6591   -3.7927    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    3.6667   -2.1252    0.0000 O   0  0
    3.1484   -0.7186    0.0000 C   0  0  2  0  0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -3.7186    4.2646    0.0000 O   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -3.9429    1.2733    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    1.4635    3.8770    0.0000 C   0  0  1  0  0  0
    1.5733    5.3730    0.0000 O   0  0
    2.9236    6.0261    0.0000 C   0  0
    3.0333    7.5221    0.0000 C   0  0
    4.3836    8.1751    0.0000 C   0  0
    4.4933    9.6711    0.0000 O   0  0
    5.6244    7.3322    0.0000 C   0  0
    5.5148    5.8362    0.0000 C   0  0
    6.7555    4.9932    0.0000 O   0  0
    4.1644    5.1831    0.0000 C   0  0
    4.0548    3.6871    0.0000 C   0  0
    2.7044    3.0341    0.0000 C   0  0  2  0  0  0
    2.5948    1.5381    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  6
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 14  1  0
 26 28  1  0
 29 17  1  1
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 31  1  0
 38 39  1  0
 39 40  1  0
 40 29  1  0
 40 41  1  6
M  END
> <name>
CCI_2022

> <id>
32511

> <plate>
HYCPK24646

> <well>
E21

> <supplier_cmpd_name>
Theaflavin

> <ctcr_id>
1794

> <supplier_cmpd_id>
HY-N0243

> <smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=Cc4c(cc(O)c(O)c4C(=O)C(=C3)O)[C@H]5Oc6cc(O)cc(O)c6C[C@@H]5O

> <pd_targets>
{BCL2}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways",Inflammasomes,"The NLRP1 inflammasome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{200111,THEAFLAVIN}

> <pdid>
PD002230

> <targets>
{Endogenous Metabolite,Influenza Virus}

> <classes>
{antioxidant,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{44610426}

$$$$
CCI_2022
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
   -3.8097    4.8584    0.0000 C   0  0  1  0  0  0
   -5.1182    4.1249    0.0000 C   0  0  1  0  0  0
   -6.4076    4.8912    0.0000 C   0  0  2  0  0  0
   -6.3887    6.3911    0.0000 C   0  0  1  0  0  0
   -5.0803    7.1246    0.0000 C   0  0  2  0  0  0
   -3.7908    6.3583    0.0000 O   0  0
   -5.0644    8.6254    0.0000 C   0  0
   -6.3549    9.3899    0.0000 O   0  0
   -7.6781    7.1575    0.0000 O   0  0
   -7.7161    4.1577    0.0000 O   0  0
   -5.1309    3.1249    0.0000 O   0  0
   -2.5211    4.0890    0.0000 O   0  0
   -2.5421    2.5883    0.0000 C   0  0  2  0  0  0
   -1.2553    1.8175    0.0000 C   0  0  2  0  0  0
   -1.2794    0.3176    0.0000 C   0  0  1  0  0  0
   -2.5904   -0.4113    0.0000 O   0  0
   -3.8772    0.3595    0.0000 C   0  0  1  0  0  0
   -3.8531    1.8593    0.0000 C   0  0  2  0  0  0
   -4.7109    2.3731    0.0000 O   0  0
   -5.1882   -0.3695    0.0000 C   0  0
    0.0095   -0.4512    0.0000 O   0  0
    1.3200    0.2800    0.0000 C   0  0  1  0  0  0
    1.3200    1.7700    0.0000 C   0  0
    2.6600    2.5600    0.0000 C   0  0
    4.0000    1.7900    0.0000 C   0  0  1  0  0  0
    4.0000    0.2500    0.0000 C   0  0  2  0  0  0
    2.6600   -0.5000    0.0000 C   0  0  1  0  0  0
    3.9712   -1.2285    0.0000 C   0  0
    1.3541   -1.1967    0.0000 C   0  0
    0.4922   -0.6898    0.0000 O   0  0
    5.3400   -0.5000    0.0000 C   0  0
    6.6800    0.2800    0.0000 C   0  0
    6.6800    1.7700    0.0000 C   0  0  1  0  0  0
    8.0200    2.5400    0.0000 C   0  0  2  0  0  0
    9.3600    1.7500    0.0000 C   0  0
   10.6800    2.5000    0.0000 C   0  0  1  0  0  0
   10.6800    4.0800    0.0000 C   0  0  1  0  0  0
   12.0200    4.8600    0.0000 C   0  0
   12.0200    6.3900    0.0000 C   0  0
   10.6800    7.1500    0.0000 C   0  0
    9.3600    6.3900    0.0000 C   0  0
    9.3600    4.8300    0.0000 C   0  0  1  0  0  0
    8.0200    4.0900    0.0000 C   0  0  1  0  0  0
    6.6800    4.8600    0.0000 C   0  0
    5.3400    4.0900    0.0000 C   0  0
    5.3400    2.5600    0.0000 C   0  0  2  0  0  0
    9.5200    3.6900    0.0000 O   0  0
   12.1700    3.6900    0.0000 C   0  0
    9.3610    7.8644    0.0000 C   0  0
   11.9942    7.8730    0.0000 C   0  0
   11.9764    1.7455    0.0000 O   0  0
    8.0144    1.5400    0.0000 C   0  0
    7.5455    1.2691    0.0000 C   0  0
    4.0000    3.2900    0.0000 C   0  0
    0.0556    2.5465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 15 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 26 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 37  1  0
 42 43  1  0
 43 34  1  0
 43 44  1  0
 44 45  2  3
 46 45  1  1
 46 25  1  0
 46 33  1  0
 43 47  1  1
 47 48  1  0
 48 37  1  0
 40 49  1  0
 40 50  1  0
 36 51  1  1
 34 52  1  6
 33 53  1  1
 25 54  1  1
 14 55  1  1
M  END
> <name>
CCI_2022

> <id>
32512

> <plate>
HYCPK24645

> <well>
I20

> <supplier_cmpd_name>
Saikosaponin D

> <ctcr_id>
11162

> <supplier_cmpd_id>
HY-N0250

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)C)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@]1([C@@]3(C[C@@H]([C@@]45CCC(C[C@H]4[C@]3(C=C[C@H]21)OC5)(C)C)O)C)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Saikosaponin A",20736-09-8,20736098,UNII-09O6CAG7JV,UNII09O6CAG7JV,09O6CAG7JV,CHEBI:8996,SCHEMBL179964,CHEMBL3542194,DTXSID00942951,HMS3886G06,HY-N0246,HYN0246,s5466,AKOS015896720,"saikosaponin a fr
om bupleurum falcatnum",ZINC245205019,CCG-270464,CCG270464,CS-0008277,CS0008277,N1885,C08975,Q,T3913,T2768,"Saikosaponin D"}

> <pdid>
PD056216

> <targets>
{NF-¦ÊB,Bacterial,Estrogen Receptor/ERR,NF-ºB,STAT}

> <classes>
{NF-¦ªb,Anti-infection,JAK/STAT Signaling,NF-ºB,Others,Stem Cell/Wnt}

> <pubchem_cids>
{167928}

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    5.9856   -0.5337    0.0000 C   0  0
    4.9181    0.5201    0.0000 C   0  0
    3.4746    0.1241    0.0000 C   0  0
    2.8334   -1.0961    0.0000 C   0  0
    1.7373   -0.5377    0.0000 C   0  0  2  0  0  0
    3.9710    1.7373    0.0000 C   0  0
    2.6473    1.9855    0.0000 N   0  0  1  0  0  0
    1.7993    3.1230    0.0000 C   0  0
    0.3102    3.1023    0.0000 C   0  0
   -0.5584    1.9027    0.0000 C   0  0
    0.0000    0.5584    0.0000 C   0  0
   -1.0961   -0.4757    0.0000 N   0  0
   -2.4818    0.0000    0.0000 C   0  0
   -3.4332   -1.1582    0.0000 C   0  0
   -4.7776   -0.8893    0.0000 C   0  0
   -5.2119    0.4550    0.0000 C   0  0
   -4.2605    1.4891    0.0000 C   0  0
   -2.8955    1.1582    0.0000 C   0  0
    1.0134    0.1448    0.0000 C   0  0  1  0  0  0
    0.4550   -0.9927    0.0000 C   0  0
    2.2750    0.8480    0.0000 C   0  0  1  0  0  0
    2.2131   -0.7532    0.0000 C   0  0
    3.5910   -0.1603    0.0000 O   0  0
    2.0380   -2.2437    0.0000 O   0  0
    3.2400   -3.1410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  0
 21  3  1  6
 21  7  1  0
 19 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
32513

> <plate>
HYCPK24641

> <well>
O17

> <supplier_cmpd_name>
Catharanthine

> <ctcr_id>
4209

> <supplier_cmpd_id>
HY-N0252

> <smiles>
CCC1=C[C@@H]2C[N@]3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC

> <pd_targets>
{KMT2A,MEN1,BCHE,TRPM8,TRPA1,CACNA1C,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Phospholipid metabolism","Stimuli-sensing channels","Axo
n guidance","Glycerophospholipid biosynthesis","TRP channels","NCAM signaling for neurite out-growth","Synthesis of PC","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW18,Catharanthine,2468-21-5,2468215,UNII-WT0YJV846J,UNIIWT0YJV846J,WT0YJV846J,CHEMBL2163793,(+)-Catharanthine,(+)Catharanthine,"Catharanthine Base","EINECS 219-586-6","EINECS 2195866",CHEBI:3469,
"Catharanthine, >=95 (HPLC)",HMS2095F15,HMS3652A13,HMS3712F15,HMS3885K13,BDBM50396009,MFCD01753356,s3202,ZINC5,T3023,T2782,Prestw-187,"Catharanthine sulfate"}

> <pdid>
PD012035

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5458190}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -7.7934    1.5031    0.0000 O   0  0
   -7.7913    3.0031    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  5  1  0
 16 17  2  0
 14 18  1  0
 13 19  1  0
 19 20  1  0
 12 21  1  0
  4 22  1  0
 22 23  1  0
  3 24  1  0
M  END
> <name>
CCI_2022

> <id>
32514

> <plate>
HYCPK24634

> <well>
H12

> <supplier_cmpd_name>
Aurantio-obtusin

> <ctcr_id>
13002

> <supplier_cmpd_id>
HY-N0261

> <smiles>
CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)O)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{URANTIOOBTUSI,Aurantio-obtusin,Aurantioobtusin,67979-25-3,67979253,AURANTIOOBTUSIN,"1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione","1,3,7trihydroxy2,8dimethoxy6methylanthracene9,10dion
e",CHEBI:37386,"1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione","1,3,7Trihydroxy2,8dimethoxy6methyl9,10anthracenedione",9,10-Anthracenedione,10Anthracenedione,1,3,7-trihydroxy-2,7trihydr
oxy2,8-dimethoxy-6-,8dimethoxy6,T6S1559}

> <pdid>
PD088123

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155011}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5616   -2.6011    0.0000 C   0  0
   -8.8392   -1.8152    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
32515

> <plate>
HYCPK24641

> <well>
H19

> <supplier_cmpd_name>
Cordycepin

> <ctcr_id>
3951

> <supplier_cmpd_id>
HY-N0262

> <smiles>
Nc1ncnc2n(cnc12)C3OC(CO)CC3O

> <pd_targets>
{RORC,ALOX15,TIM23,NS5B,ADORA1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3",Enzyme,Oxidored
uctase,"Unclassified protein","Membrane receptor",Transferase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine rece
ptor"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,"Eicosanoid turnover",Lipoxygenases,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration",Metaboli
sm,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and re
solvins",Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","SARS-CoV Infections","GPCR ligand binding","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Nu
cleotide-like (purinergic) receptors","Adenosine P1 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{3-Deoxyadenosine,3Deoxyadenosine,NSC63984,"ADENOSINE, 3'-DEOXY-","ADENOSINE, 3'DEOXY",CHEMBL42814,MLS003389401,NSC401022,2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol,2(6aminopurin9yl)5(hydroxym
ethyl)oxolan3ol,9-(.beta.-D-3'-Deoxyribofuranosyl)adenine,9(.beta.D3'Deoxyribofuranosyl)adenine,".beta.-D-erythro-Pentofuranoside, adenine-9 3-deoxy-",".beta.DerythroPentofuranoside, adenine9 3deoxy",
9H-Purine,9HPurine,6-,6,T2993,"NSC 63984",Cordycepin}

> <pdid>
PD006989

> <targets>
{Antibiotic,Autophagy,Bacterial,MMP}

> <classes>
{Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{248010}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  3 10  1  0
M  END
> <name>
CCI_2022

> <id>
32516

> <plate>
HYCPK24640

> <well>
N22

> <supplier_cmpd_name>
Tetramethylpyrazine

> <ctcr_id>
13166

> <supplier_cmpd_id>
HY-N0264

> <smiles>
Cc1c(nc(c(n1)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"2,3,5,6-Tetramethylpyrazine","2,3,5,6Tetramethylpyrazine",TETRAMETHYLPYRAZINE,1124-11-4,1124114,Ligustrazine,"Pyrazine, tetramethyl-","Pyrazine, tetramethyl","Bs factor",Tetramethylpyrazin,Tetrapyra
zine,Chuanxiongzine,Liqustrazine,Ligustizine,"2,3,5,6-Tetramethyl pyrazine","2,3,5,6Tetramethyl pyrazine",TMPZ,chuanxingzine,F,T2722,Tetramethylpyrazine}

> <pdid>
PD056176

> <targets>
{Others,Apoptosis}

> <classes>
{Immunology/Inflammation,Apoptosis}

> <pubchem_cids>
{14296}

$$$$
CCI_2022
  SciTegic11012413012D

 65 72  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
    1.2947   -3.7547    0.0000 C   0  0  2  0  0  0
    2.5943   -3.0056    0.0000 O   0  0
    3.8928   -3.7565    0.0000 C   0  0
    3.8918   -5.2565    0.0000 C   0  0  1  0  0  0
    2.5923   -6.0056    0.0000 C   0  0  1  0  0  0
    1.2938   -5.2548    0.0000 C   0  0  1  0  0  0
   -0.0057   -6.0039    0.0000 O   0  0
    2.5913   -7.5056    0.0000 O   0  0
    5.1904   -6.0073    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0  1  0  0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    7.5000    0.0000 C   0  0  1  0  0  0
    1.2990    8.2500    0.0000 C   0  0  1  0  0  0
    2.5980    7.5000    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    9.7500    0.0000 C   0  0
   -0.0001   10.5000    0.0000 C   0  0
   -1.2991    9.7500    0.0000 C   0  0
   -1.2991    8.2500    0.0000 C   0  0
   -1.2637   11.2496    0.0000 C   0  0
   -2.5802    8.9697    0.0000 C   0  0
    2.5987    9.0004    0.0000 C   0  0
    2.5983   10.5004    0.0000 O   0  0
    3.8990    8.2508    0.0000 O   0  0
    5.1987    9.0013    0.0000 C   0  0  2  0  0  0
    5.1957   10.5013    0.0000 O   0  0
    6.4932   11.2540    0.0000 C   0  0  1  0  0  0
    7.7938   10.5066    0.0000 C   0  0  2  0  0  0
    7.7969    9.0066    0.0000 C   0  0  1  0  0  0
    6.4994    8.2540    0.0000 C   0  0  1  0  0  0
    6.5025    6.7540    0.0000 O   0  0
    9.0974    8.2593    0.0000 O   0  0
    9.0913   11.2593    0.0000 O   0  0
    6.4871   12.7548    0.0000 C   0  0
    5.1848   13.5007    0.0000 O   0  0
    5.1786   15.0015    0.0000 C   0  0  1  0  0  0
    3.8781   15.7489    0.0000 C   0  0  1  0  0  0
    3.8750   17.2489    0.0000 C   0  0  2  0  0  0
    5.1725   18.0016    0.0000 C   0  0  1  0  0  0
    6.4730   17.2543    0.0000 C   0  0  2  0  0  0
    6.4761   15.7543    0.0000 O   0  0
    7.7697   18.0100    0.0000 C   0  0
    7.7645   19.5100    0.0000 O   0  0
    5.1694   19.5016    0.0000 O   0  0
    2.5744   17.9963    0.0000 O   0  0
    2.5805   14.9963    0.0000 O   0  0
    2.1650    4.7500    0.0000 C   0  0
    2.1650    4.2500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.4523   -0.4348    0.0000 O   0  0
    1.2623   -2.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  1
 12 15  1  6
 11 16  1  6
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 20  1  1
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 17 24  1  1
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 21  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 32  1  6
 31 33  1  0
 31 34  1  0
 26 35  1  1
 35 36  2  0
 35 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 43 44  1  1
 42 45  1  6
 41 46  1  1
 40 47  1  6
 47 48  1  0
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 49  1  0
 53 55  1  1
 55 56  1  0
 52 57  1  6
 51 58  1  1
 50 59  1  6
 21 60  1  6
 18 61  1  1
  3 62  1  1
  1 63  1  0
 63 64  1  0
  1 65  1  1
M  END
> <name>
CCI_2022

> <id>
32517

> <plate>
HYCPK24640

> <well>
C10

> <supplier_cmpd_name>
Asperosaponin VI

> <ctcr_id>
13236

> <supplier_cmpd_id>
HY-N0265

> <smiles>
[C@]1([C@H]2[C@](CC[C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@
H](O1)CO)O)O)O)C)C)C)(CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Akebia saponin D","Asperosaponin VI",39524-08-8,39524088,CHEMBL4521246,MFCD25371916,AKOS037514555,ZINC252480685,T2698,"Asperosaponin e"}

> <pdid>
PD056163

> <targets>
{Others,Apoptosis,Caspase}

> <classes>
{Others,Apoptosis}

> <pubchem_cids>
{14284436}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    7.7938   -3.0046    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5950   -3.0008    0.0000 O   0  0
   -1.2949   -3.7490    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 13  1  0
 22 23  2  0
 20 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 18  1  0
M  END
> <name>
CCI_2022

> <id>
32518

> <plate>
HYCPK24638

> <well>
C5

> <supplier_cmpd_name>
Irisflorentin

> <ctcr_id>
13253

> <supplier_cmpd_id>
HY-N0268

> <smiles>
COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Irisflorentin,41743-73-1,41743731,"9-methoxy-7-(3,4,5-trimethoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one","9methoxy7(3,4,5trimethoxyphenyl)(1,3)dioxolo(4,5g)chromen8one",CHEBI:81410,"5,3',4',5'-Tetra
methoxy-6,7-methylenedioxyisoflavone","5,3',4',5'Tetramethoxy6,7methylenedioxyisoflavone",CHEMBL487216,DTXSID60194575,HY-N0268,HYN0268,ZINC5999015,LMPK12050419,MFCD02183467,s9,T6S1665}

> <pdid>
PD086946

> <targets>
{Others,NO Synthase}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{170569}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
32519

> <plate>
HYCPK24643

> <well>
C6

> <supplier_cmpd_name>
Caffeic acid phenethyl ester

> <ctcr_id>
5284

> <supplier_cmpd_id>
HY-N0274

> <smiles>
Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O

> <pd_targets>
{PTGS2,POL,MAPT,AKR1B10,APP,LMNA,HSD17B10,SMN1,RORC,KMT2A,MEN1,ALD,GMNN,HPGD,AKR1C4,ALDH1A1,MAPK1,BLM,FFP,FTL,CYP3A4,TTR,AKR1C1,KDM4E,ALOX15,AKR1B1,PTGS1,PMP22,AKR1C2,ALOX12,MTOR,SLC6A2,AKR1C3,ALOX5,E
SR1,EGFR,FYN,ERBB2,LCK,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Other nuclear protein","Epigenetic regulator","Transcription factor","Unclassified protein","Secreted protein",Transporter,"Ion channel",Oxidored
uctase,Hydrolase,Reader,"Nuclear receptor",Kinase,Transferase,"Cytochrome P450",Eraser,"Electrochemical transporter","Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Nuclear hormo
ne receptor subfamily 1",Bromodomain,"Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Voltage-gated calcium
 channel","Tudor domain","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Atypical protein kinase group","SLC06 neuro
transmitter transporter family","Nuclear hormone receptor subfamily 3 group A","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cyto
chrome P450 3A4","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group A member 1","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","CMGC protein 
kinase ERK1","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Transthyretin,"Chromatin modifying enz
ymes","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Catalytic receptors","Voltage-gated ion channels",Cyclooxygenase,"1F. Retinoic acid-related orphans","Prostaglandin synthases","CM
GC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases",Lipoxygenases,Atypical,"SLC6 neurotransmitter transporter family","Steroid hormone receptors","Receptor kina
ses","Voltage-gated calcium channels","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","3A. Estrogen 
receptors","TK: Tyrosine kinase","ERK subfamily","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor famil
y","Src family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","Cell Cycle","Metabolism of RNA","Gene expression (Transcription)","DNA Repair","Vesicle-mediated transport","Signal Transduction","Developmental Biology"
,Disease,"Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of vitamins and cofactors","Innate Immune System",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of
 non-coding RNA","RNA Polymerase II Transcription","Biological oxidations","DNA Double-Strand Break Repair","Membrane Trafficking","Signaling by GPCR","Nervous system development","Disorders of transm
embrane transporters","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of fat-soluble vita
mins","Toll-like Receptor Cascades","M Phase","Branched-chain amino acid catabolism","snRNP Assembly","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Metabolism of steroids","P
hase I - Functionalization of compounds","Homology Directed Repair","trans-Golgi Network Vesicle Budding","GPCR downstream signalling","Fatty acid metabolism","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","SLC transporter disorders","HIV Infection","Axon guidance","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Retinoid metabolism and t
ransport","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","G1/S Transition","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt met
abolism","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","G alpha (i) signalling events","Metabolism of steroid 
hormones","Arachidonic acid metabolism","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","G alpha (q) signalling events
","Host Interactions of HIV factors","Semaphorin interactions","NCAM signaling for neurite out-growth","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","MyD88 cascade initiated on 
plasma membrane","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Activation of the pre-replicative complex","Biosynthesis of D-series resolvins","Synthesis of bile acids and b
ile salts","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Visual phototransduction","Pregnenolone biosynthesis","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regu
lation of TP53 Activity","RUNX1 regulates estrogen receptor mediated transcription","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","
Sema4D in semaphorin signaling","NCAM1 interactions","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly
","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","The canonical retinoid cy
cle in rods (twilight vision)","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived maresins","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn
-3-derived 13-series resolvins","EGFR Transactivation by Gastrin","Nef and signal transduction","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surface r
eceptors by recruiting them to clathrin adapters","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing 
and strand exchange","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RELA}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{"Caffeic acid phenethyl ester","Phenethyl caffeate",104594-70-9,104594709,CAPE,"Phenylethyl caffeate","phenethyl 3-(3,4-dihydroxyphenyl)acrylate","phenethyl 3(3,4dihydroxyphenyl)acrylate",Capeee,1156
10-29-2,115610292,"caffeic acid phenylethyl ester","PHENETHYL CAFFEATE (CAPE)",UNII-G960R9,UNIIG960R9,T6429,1502209,"Caffeic Acid Phenethyl Ester"}

> <pdid>
PD001360

> <targets>
{Apoptosis,NF-ºB}

> <classes>
{immunomodulator,antineoplastic,antiinflammatory,NFkB blocker,Apoptosis,NF-ºB}

> <pubchem_cids>
{5281787}

$$$$
CCI_2022
  SciTegic11012413012D

 49 55  0  0  1  0            999 V2000
   -2.4701    2.4537    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0  2  0  0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.1361   -3.0730    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0  1  0  0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0  2  0  0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0  2  0  0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0  2  0  0  0
    1.9854    1.8163    0.0000 O   0  0
    4.1059    3.2791    0.0000 C   0  0  1  0  0  0
    5.1381    4.3572    0.0000 O   0  0
    4.7255    5.7993    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0  2  0  0  0
    5.9156    1.6711    0.0000 O   0  0
    2.4944    0.0841    0.0000 C   0  0  1  0  0  0
    2.6877    1.5928    0.0000 O   0  0
    1.2567    2.0452    0.0000 C   0  0
    1.0403    3.0215    0.0000 O   0  0
    0.5191    1.3699    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0  1  0  0  0
    2.5224    2.3752    0.0000 C   0  0  1  0  0  0
    3.7878    1.5680    0.0000 O   0  0
    4.2391    0.1366    0.0000 C   0  0
    3.2254   -0.9690    0.0000 O   0  0
    5.7041   -0.1892    0.0000 C   0  0
    6.1573   -1.6191    0.0000 C   0  0
    7.6222   -1.9417    0.0000 C   0  0
    8.6340   -0.8344    0.0000 C   0  0
    8.1810    0.5956    0.0000 C   0  0
    6.7161    0.9182    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0  2  0  0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0  2  0  0  0
   -0.0841    1.8497    0.0000 C   0  0
   -3.5961   -1.3044    0.0000 O   0  0
   -4.9000   -0.5612    0.0000 C   0  0
   -5.7636   -1.0655    0.0000 O   0  0
   -4.9079    0.9387    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 29 24  1  6
 29 15  1  0
 29 30  1  0
 30 17  1  0
 30 31  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 24 40  1  0
 40 41  1  0
 41 42  1  6
 42 43  1  0
 41 44  1  0
 44  5  1  0
 44 14  1  6
 40 45  1  0
 45  3  1  0
 45 14  1  0
  9 46  1  6
 46 47  1  0
 47 48  2  0
 47 49  1  0
M  END
> <name>
CCI_2022

> <id>
32520

> <plate>
HYCPK24643

> <well>
C4

> <supplier_cmpd_name>
Flaconitine

> <ctcr_id>
16163

> <supplier_cmpd_id>
HY-N0276

> <smiles>
CCN1C[C@]2(COC)[C@@H](C[C@H](OC)C34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)C([C@H](OC)[C@H]23)C14)OC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetylaconitine,3-Acetylaconitine,HY-N0276,Flaconitine,Flaconitine}

> <pdid>
PD071334

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
  5 20  1  0
M  END
> <name>
CCI_2022

> <id>
32521

> <plate>
HYCPK24638

> <well>
C7

> <supplier_cmpd_name>
Cardamonin

> <ctcr_id>
11884

> <supplier_cmpd_id>
HY-N0279

> <smiles>
COc1cc(cc(c1C(=O)/C=C/c1ccccc1)O)O

> <pd_targets>
{NPSR1,RORC,TGR,MAPT,KMT2A,MEN1,KCNA3}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Ion channel","Family A G protein-coupled receptor","Nuclear receptor",Reader,"Voltage-gated ion cha
nnel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1",Bromodomain,"Potassium channels","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F"
,"Voltage-gated potassium channel","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Neuropeptide S receptor","1F. Retinoic acid-related orphans","Potassium channels","Vol
tage-gated potassium channels"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Neuronal System","Infectious disease","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Potassium Channels","Leishmania infection",
"Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Voltage gated Potassium channels","Leishmania parasite growth and survival","Transcriptional regulati
on by RUNX3","Activation of NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA
 receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cardamonin,19309-14-9,19309149,CARDAMOMIN,"Alpinetin chalcone",Dihydroxymethoxychalcone,18956-16-6,18956166,"2',4'-dihydroxy-6'-methoxychalcone","2',4'dihydroxy6'methoxychalcone",UNII-H8KP1OJ8JX,UNII
H8KP1OJ8JX,"1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one","1(2,4dihydroxy6methoxyphenyl)3phenylprop2en1one",2-Propen-1-one,2Propen1one,1-(2,1(2,4-dihydroxy-6-metho,4dihydroxy6metho,T2994}

> <pdid>
PD017240

> <targets>
{hTRPA1 cation channel,Aryl Hydrocarbon Receptor,NOD-like Receptor (NLR)}

> <classes>
{Membrane transporter/Ion channel,Immunology/Inflammation}

> <pubchem_cids>
{641785}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
32522

> <plate>
HYCPK24642

> <well>
H6

> <supplier_cmpd_name>
Daphnetin

> <ctcr_id>
4751

> <supplier_cmpd_id>
HY-N0281

> <smiles>
Oc1ccc2C=CC(=O)Oc2c1O

> <pd_targets>
{SMN1,THRB,ALOX15,THPO,POLB,PYK,KDM4E,MAPT,CYP3A4,CYP1A2,EGFR,PMP22,APEX1,LUXP,ALD,LMNA,HSD17B10,ALDH1A1,HPGD,TDP1,CHRM1,NPSR1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Other nuclear protein","Membrane receptor",Reader,"Nuclear receptor",Oxidoreductase,Transferase,
Eraser,"Cytochrome P450",Kinase,Hydrolase,"Family A G protein-coupled receptor","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 fa
mily 3","Cytochrome P450 family 1","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Tudor domain","Nuclear hormone receptor subfamily 1 group A","Jumonji 
domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 1A","TK protein kinase group","Monoamine receptor","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1
 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Tyrosine protein kinase EGFR family","Acetylcholine receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","Catalytic receptors","G protein-coupled receptors","1A. Thyroid hormone receptors"
,Lipoxygenases,"1.14.11.- Histone demethylases","CYP3 family","CYP1 family","Receptor kinases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","TK: Tyrosine 
kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Metabolism of RNA","Metabolism of proteins",Metabolism,Hemostasis,"DNA Repair","Neuronal System","Signal Transduction","Developmental Biology","Cell Cycle",Disease,"Metabolism of non-coding RNA","Po
st-translational protein modification","Metabolism of lipids","Platelet activation","signaling and aggregation","Base Excision Repair","Transmission across Chemical Synapses","Biological oxidations","
Signaling by GPCR","Nervous system development",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Infectious disease","snRNP Assembly",SUMOylation,"Biosynthesis of 
specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - 
Functionalization of compounds","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Branched-chain amino acid catabolism","Nonhomologous End-Joinin
g (NHEJ)","GPCR ligand binding","Leishmania infection","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacem
ent pathway","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G alpha (q) signalling events","Mitotic Metaphase
 and Anaphase","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","PCNA-Depende
nt Long Patch Base Excision Repair","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Gastrin-CREB signalling pathway via PKC and MAPK","Mitotic Anaphase","Biosynthesis of
 D-series resolvins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK
 downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Musc
arinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{"7,8-Dihydroxycoumarin","7,8Dihydroxycoumarin",486-35-1,486351,Daphnetol,"7,8-Dihydroxy-2H-chromen-2-one","7,8Dihydroxy2Hchromen2one","7,8-Dihydroxy-2H-1-benzopyran-2-one","7,8Dihydroxy2H1benzopyran2
one","7,8-dihydroxychromen-2-one","7,8dihydroxychromen2one","2H-1-Benzopyran-2-one, 7,8-dihydroxy-","2H1Benzopyran2one, 7,8dihydroxy","7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE","7,8DIHYDROXY2HBENZOPYRAN2ONE"
,UNII-XC84571RD2,UNIIXC84571RD2,T2851,1504141,Daphnetin,DAPHNETIN}

> <pdid>
PD001265

> <targets>
{EGFR,PKA,PKC,Autophagy,Parasite}

> <classes>
{antimalarial,PK inhibitor,Anti-infection,Autophagy,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{5280569}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.0008   -6.0031    0.0000 O   0  0
   -0.0029   -7.5039    0.0000 C   0  0
   -1.3033   -8.2517    0.0000 C   0  0
    1.2946   -8.2566    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  2  0
 21 12  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  5  1  0
 24  9  2  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
CCI_2022

> <id>
32523

> <plate>
HYCPK24638

> <well>
C9

> <supplier_cmpd_name>
Diacerein

> <ctcr_id>
4906

> <supplier_cmpd_id>
HY-N0283

> <smiles>
CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O

> <pd_targets>
{CASP7,CASP3,KDM4E,HTT,HPGD,TP53,ALDH1A1,RORC,GLD-1,NAAA,MAPT,ALD,HSP90AA1,HSP90AB1,PKM,MAPK1,KMT2A,MEN1,LMNA,PYK,ABCC4,NR1H3,NR1H2,ALOX5,CYP1A2,CYP3A4,CYP3A43,CYP3A5,CYP3A7,CYP2E1,CYP2C9,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Other cytosolic protein","Other nuclear protein",Transporter,Protease,Eraser,Oxidoreductase,"Nuclear receptor",Hydrolase,K
inase,Reader,Transferase,"Primary active transporter","Cytochrome P450","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"ATP-binding casset
te","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 2","Cysteine protease CD clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protei
n kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2E","Cytochrome P450 family 2C","Cytochr
ome P450 family 2D","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group H member 3","Cy
tochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2E1","Cytochrome P450 2C9","Cytochrome P450 2D6","Cysteine protease C14A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","Endocannabinoid turnover","2.7.1.4
0 Pyruvate kinases","Kinases (EC 2.7.x.x)","Heat shock proteins","ATP-binding cassette transporter family","Cytochrome P450","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","Prostagland
in synthases","1F. Retinoic acid-related orphans","<i>N</i>-Acylethanolamine turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCC subfamily","1H. Liver X receptor-like receptors",Lipoxygena
ses,"CYP1 family","CYP2 family: drug metabolising subset","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Programmed Cell Death","Gene expression (Transcription)",Metabolism,"Cell Cycle","Neuronal System","Immune System",Hemostasis,"Metabolism of proteins",Apoptosis,"RNA Polymerase II Transcription","Me
tabolism of lipids","Cell Cycle Checkpoints","Biological oxidations","Transmission across Chemical Synapses","Metabolism of carbohydrates","Innate Immune System",Mitotic,"Platelet activation","signali
ng and aggregation","Post-translational protein modification","Intrinsic Pathway for Apoptosis","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Da
mage Checkpoints","Phase I - Functionalization of compounds","Neurotransmitter release cycle","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Toll-like Receptor
 Cascades","M Phase","Mitotic G2-G2/M phases","Response to elevated platelet cytosolic Ca2+",SUMOylation,"Apoptotic factor-mediated response","Transcriptional Regulation by MECP2","Biosynthesis of DHA
-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events",Glycolysis,"Toll Like Recepto
r 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","G2/M Transition","Platelet degranulation","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arrang
ed by substrate type","Cytochrome c-mediated apoptotic response","Regulation of MECP2 expression and activity","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","RUNX3 Regula
tes Immune Response and Cell Migration","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Centrosome maturation","SUMOylation of intracellular rec
eptors","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","Activation of AMPK downstream of NMDARs","MAP kinase activation"
,"Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be
 N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope 
(NE) Reformation","Loss of Nlp from mitotic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{IL1B}

> <broad_moa>
{"interleukin inhibitor"}

> <synonyms>
{Diacerein,13739-02-1,13739021,Diacetylrhein,Diacerhein,Artrodar,Fisiodar,"1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE","1,8DIACETOXY3CARBOXYANTHRAQUINONE",DIACERIN,SF-277,SF277,"4,5-diacetyloxy-9,10-dioxoan
thracene-2-carboxylic acid","4,5diacetyloxy9,10dioxoanthracene2carboxylic acid",UNII-4HU6J11EL5,UNII4HU6J11EL5,"2-Anthracenecarboxylic acid","2Anthracenecarboxylic acid",4,5-bis(acetyloxy)-9,5bis(acet
yloxy)9,10,T1273,1502010,Prestw-1167}

> <pdid>
PD001435

> <targets>
{Interleukin Related}

> <classes>
{antiinflammatory,Immunology/Inflammation}

> <pubchem_cids>
{26248}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
32524

> <plate>
HYCPK24643

> <well>
F7

> <supplier_cmpd_name>
Esculetin

> <ctcr_id>
3794

> <supplier_cmpd_id>
HY-N0284

> <smiles>
Oc1cc2OC(=O)C=Cc2cc1O

> <pd_targets>
{HSD17B10,PTGS1,KDM4E,CASP7,ALD,HPGD,GAA,CYP3A4,CA9,AKR1B1,GLA,CYP1A2,CYP2A6,HIF1A,FFP,ALOX15,CA12,LMNA,XDH,ALDH1A1,MPI,MAPT,CASP1,ERAP1,SORD,SMN1,LEF}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other nuclear protein","Other cytosolic protein",Oxidoreductase,Eraser,Protease,Hydrolase,"Cytochrome P450",Lyase,Transferase,Isomerase,Reader,"L
ysine demethylase","Cysteine protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Metallo protease","Methyl-lysine/arginine binding protein","Jumonji domain-cont
aining","Cysteine protease CD clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2A","Metallo protease MAE clan","Tudor domain","Cysteine protease C14 family","Cytoc
hrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2A6","Metallo protease M1 family","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Peptidases and proteinases","3.2.1.- Glycosidases","Cytochrome P450","Carbonic anhydrases","1.-.-.- Oxidoreductases",Cyclooxygenase,"1.14.
11.- Histone demethylases","CD: Cysteine (C) Peptidases","Prostaglandin synthases","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset",Lipoxygenases,"MA: Metallo (M) Peptidases","C14: 
Caspase","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Programmed Cell Death",Disease,"Cellular responses to external stimuli","Cell Cycle","Metabolism of proteins","Neuronal System","Gene expression (Transcription)","Immune System","Metaboli
sm of RNA","Metabolism of amino acids and derivatives","Metabolism of lipids",Apoptosis,"Diseases of metabolism","Cellular responses to stress","Biological oxidations","Reversible hydration of carbon 
dioxide",Mitotic,"Metabolism of nucleotides","Post-translational protein modification","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Adaptive Immune System","Metabolism of
 carbohydrates","Metabolism of non-coding RNA","Infectious disease","Branched-chain amino acid catabolism","Fatty acid metabolism","Intrinsic Pathway for Apoptosis","Biosynthesis of specialized prores
olving mediators (SPMs)","Diseases of carbohydrate metabolism","Cellular response to hypoxia","Metabolism of steroids","Sphingolipid metabolism","Phase I - Functionalization of compounds","M Phase","N
ucleobase catabolism","Asparagine N-linked glycosylation","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Class I MHC mediated antigen processing & p
resentation","Fructose metabolism","snRNP Assembly","Uptake and actions of bacterial toxins","Arachidonic acid metabolism","Apoptotic factor-mediated response","Biosynthesis of DHA-derived SPMs","Glyc
ogen storage diseases","Regulation of gene expression by Hypoxia-inducible Factor","Metabolism of steroid hormones","Glycosphingolipid metabolism","Cytochrome P450 - arranged by substrate type","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Purine catabolism","Ethanol oxidation","Biosynthesis of the N-
glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Antigen P
resentation: Folding","assembly and peptide loading of class I MHC","Fructose biosynthesis","Uptake and function of anthrax toxins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Cytochrome
 c-mediated apoptotic response","Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","Pregnenolone biosynthesis",Xenobiotics,"Biosynthesis of DPAn-3
 SPMs","Mitotic Anaphase","Synthesis of substrates in N-glycan biosythesis","Post NMDA receptor activation events","TP53 Regulates Transcription of Cell Death Genes","Activation of caspases through ap
optosome-mediated cleavage","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and res
olvins","Nuclear Envelope (NE) Reassembly","Synthesis of GDP-mannose","Activation of AMPK downstream of NMDARs","TP53 Regulates Transcription of Caspase Activators and Caspases","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Esculetin,305-01-1,305011,"6,7-DIHYDROXYCOUMARIN","6,7DIHYDROXYCOUMARIN",Cichorigenin,Aesculetin,"6,7-Dihydroxy-2H-chromen-2-one","6,7Dihydroxy2Hchromen2one",Esculetol,"Cichoriin aglucon",Esculatin,"
Esculin aglucon","Esculin aglycon","Cichoriin aglycon",Asculetine,2H-1-Benzopyran-2-one,2H1Benzopyran2one,6,7-dihydroxy-,7dihydroxy,T2798,1500899,ESCULETIN}

> <pdid>
PD001534

> <targets>
{Akt,PI3K}

> <classes>
{antifungal,PI3K/Akt/mTOR}

> <pubchem_cids>
{5281416}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  7  1  0
 20 14  2  0
M  END
> <name>
CCI_2022

> <id>
32525

> <plate>
HYCPK24641

> <well>
I19

> <supplier_cmpd_name>
Imperatorin

> <ctcr_id>
3461

> <supplier_cmpd_id>
HY-N0285

> <smiles>
CC(C)=CCOc1c2occc2cc3C=CC(=O)Oc13

> <pd_targets>
{GAA,BACE1,ALD,CYP3A4,ALDH1A1,CYP1B1,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,Protease,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Aspartic protease","Cytochrome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","A
spartic protease AA clan","Cytochrome P450 family 3A","Cytochrome P450 family 1B","ABCB subfamily","Aspartic protease A1A subfamily","Cytochrome P450 3A4","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,Transporters,"3.2.1.- Glycosidases","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","AA: Aspartic (A) Peptidases","CYP3 family","CYP1 family","ABCB su
bfamily","A1: Pepsin"}

> <pathway_reactome>
{Disease,"Metabolism of proteins",Metabolism,"Diseases of metabolism","Amyloid fiber formation","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","Diseases of carbohyd
rate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Glycogen storage diseases","Biosynthesis of 
DHA-derived SPMs","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","Endogenous sterols","Biosynthesis of maresin-l
ike SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IMPERATORIN,482-44-0,482440,Ammidin,Marmelosin,Pentosalen,8-Isoamylenoxypsoralen,8Isoamylenoxypsoralen,8-Isopentenyloxypsoralene,8Isopentenyloxypsoralene,Marmelide,"NSC 402949","9-(3-methylbut-2-enox
y)furo(3,2-g)chromen-7-one","9(3methylbut2enoxy)furo(3,2g)chromen7one","7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-","7HFuro(3,2g)(1)benzopyran7one, 9((3methyl2butenyl)oxy)",UNII,T
2845,102076,Imperatorin}

> <pdid>
PD013745

> <targets>
{AChE,TRP Channel}

> <classes>
{anticonvulsant,antiinflammatory,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{10212}

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6044    2.9977    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  1  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  2  0  0  0
   -6.4971   -0.7365    0.0000 C   0  0  1  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.1690    3.2479    0.0000 O   0  0
    1.3070    5.2502    0.0000 O   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4996    0.0000 C   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9170    9.7482    0.0000 C   0  0
    5.2186   10.4937    0.0000 C   0  0
    6.5150    9.7392    0.0000 C   0  0
    6.5098    8.2392    0.0000 C   0  0
    5.2082    7.4937    0.0000 C   0  0
    7.8166   10.4847    0.0000 O   0  0
    5.2238   11.9937    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6021    2.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 O   0  0
    5.1996    1.4928    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  6
 14 17  1  1
 13 18  1  6
 12 19  1  1
 19 20  1  0
  3 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 29 34  1  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
M  END
> <name>
CCI_2022

> <id>
32526

> <plate>
HYCPK24638

> <well>
B15

> <supplier_cmpd_name>
Oleuropein

> <ctcr_id>
13615

> <supplier_cmpd_id>
HY-N0292

> <smiles>
C1=C([C@H](/C(=C\C)/[C@@H](O1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CC(=O)OCCc1cc(c(cc1)O)O)C(=O)OC

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{GPER1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Oleuropein,32619-42-4,32619424,UNII-2O4553545L,UNII2O4553545L,Oleoeuropein,2O4553545L,C25H32O13,"EINECS 251-129-6","EINECS 2511296",Oleuroperin,PubChem13040,"Oleuropein, >=98.0","Oleuropein, analytic
al standard",CHEBI:7747,MEGxp0_000369,MEGxp0000369,MEGxp0-000369,"MEGxp0 000369",SCHEMBL4306969,CHEMBL1911053,">=80 (",T6917}

> <pdid>
PD021523

> <targets>
{Aromatase,ROS,Apoptosis,PPAR}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Apoptosis,Cell Cycle/DNA Damage,Others}

> <pubchem_cids>
{5281544}

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    6.4575    4.6122    0.0000 C   0  0
    7.9562    4.5486    0.0000 C   0  0  1  0  0  0
    5.7948    5.4378    0.0000 C   0  0
    4.0518    2.1616    0.0000 C   0  0  1  0  0  0
    3.0565    2.2591    0.0000 O   0  0
    4.9352    3.1028    0.0000 O   0  0
    6.1312    3.6329    0.0000 C   0  0  1  0  0  0
    7.0481    4.2623    0.0000 O   0  0
    5.9172    3.0960    0.0000 C   0  0  2  0  0  0
    4.4493    3.4069    0.0000 C   0  0
    3.9822    4.8332    0.0000 O   0  0
    2.5137    5.1427    0.0000 C   0  0
    1.5122    4.0260    0.0000 O   0  0
    2.0466    6.5690    0.0000 C   0  0
    3.0453    7.6882    0.0000 C   0  0
    2.5756    9.1127    0.0000 C   0  0
    1.1070    9.4182    0.0000 C   0  0
    0.1082    8.2991    0.0000 C   0  0
    0.5779    6.8746    0.0000 C   0  0
    4.6263    2.1923    0.0000 C   0  0  1  0  0  0
    5.9080    4.0554    0.0000 C   0  0
    7.0657    3.6021    0.0000 C   0  0  2  0  0  0
    6.8174    5.0883    0.0000 O   0  0
    7.9655    6.0549    0.0000 C   0  0  2  0  0  0
    9.3712    5.5309    0.0000 O   0  0
   10.5275    6.4864    0.0000 C   0  0  2  0  0  0
   11.9328    5.9597    0.0000 C   0  0
   12.1801    4.4802    0.0000 O   0  0
   10.2781    7.9655    0.0000 C   0  0  1  0  0  0
   11.0489    8.6026    0.0000 O   0  0
    8.8724    8.4891    0.0000 C   0  0  2  0  0  0
    8.6230    9.9682    0.0000 O   0  0
    7.7162    7.5336    0.0000 C   0  0  1  0  0  0
    6.3105    8.0571    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  1  0
 20  4  1  0
 20 21  1  1
 21 22  1  0
 22  2  1  0
 22  9  1  0
 22 23  1  1
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 24  1  0
 33 34  1  6
M  END
> <name>
CCI_2022

> <id>
32527

> <plate>
HYCPK24644

> <well>
L14

> <supplier_cmpd_name>
Paeoniflorin

> <ctcr_id>
7213

> <supplier_cmpd_id>
HY-N0293

> <smiles>
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]4(COC(=O)c5ccccc5)[C@H]3C[C@]24O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{anticonvulsant}

> <synonyms>
{Paeoniflorin,Peoniflorin,23180-57-6,23180576,"Paeonia moutan","Paeony root","NSC 178886",UNII-21AIQ4EV64,UNII21AIQ4EV64,21AIQ4EV64,C23H28O11,paeoniflorine,paeoniflorin;,Peoniflorin;,"CCRIS 6494",MFCD
00869331,NSC178886,"EINECS 245-476-2","EINECS 2454762",SCHEMBL549033,CHEBI:7889,CHEM,S2410}

> <pdid>
PD011962

> <targets>
{Others,Autophagy,HSP}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{442534}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 15  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
32528

> <plate>
HYCPK24638

> <well>
I9

> <supplier_cmpd_name>
Sinensetin

> <ctcr_id>
4797

> <supplier_cmpd_id>
HY-N0297

> <smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(O2)cc(OC)c(OC)c3OC

> <pd_targets>
{AURKB,ABCB1,KMT2A,MEN1,ABCG2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator",Kinase,"Primary active transporter",Reader,"Protein Kinase","ATP-binding cassette",Bromodomain,"Other protein kinase group","ABCB subfamily","ABCG subfamily"
,"Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,Transporters,"Catalytic receptors","ATP-binding cassette transporter family","Receptor kinases","ABCB subfamily","ABCG subfamily","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Abacavir transport and metabolism","M Phase","Abacavir transmembrane transport","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sinensetin,2306-27-6,2306276,"Pedalitin permethyl ether","5,6,7,3',4'-Pentamethoxyflavone","5,6,7,3',4'Pentamethoxyflavone","2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one","2(3,4Dimethoxy
phenyl)5,6,7trimethoxy4Hchromen4one","3',4',5,6,7-Pentamethoxyflavone","3',4',5,6,7Pentamethoxyflavone","4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-","4H1Benzopyran4one, 2(3,4dime
thoxyphenyl)5,6,7trimethoxy",T4S0227,1505381,SINENSETIN}

> <pdid>
PD000900

> <targets>
{PGE synthase,TNF Receptor}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{145659}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  1  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  3
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0160   -3.6157    0.0000 O   0  0
   -3.1202   -2.0921    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  2  0
  8 10  1  0
M  CHG  2   2   1  10  -1
M  END
> <name>
CCI_2022

> <id>
32529

> <plate>
HYCPK24643

> <well>
A20

> <supplier_cmpd_name>
Stachydrine

> <ctcr_id>
15506

> <supplier_cmpd_id>
HY-N0298

> <smiles>
C[N+]1(C)CCC[C@H]1C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0298,Stachydrine,Stachydrine}

> <pdid>
PD059331

> <targets>
{Endogenous Metabolite,NF-ºB}

> <classes>
{Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13  8  1  0
 13 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
32530

> <plate>
HYCPK24637

> <well>
C15

> <supplier_cmpd_name>
Tetrahydropalmatine

> <ctcr_id>
7214

> <supplier_cmpd_id>
HY-N0300

> <smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{tetrahydropalmatine,Rotundine,l-Tetrahydropalmatine,lTetrahydropalmatine,483-14-7,483147,(-)-Tetrahydropalmatine,()Tetrahydropalmatine,(S)-Tetrahydropalmatine,(S)Tetrahydropalmatine,Gindarine,Hyndari
ne,Caseanine,(S)-(-)-tetrahydropalmatine,(S)()tetrahydropalmatine,UNII-3X69CO5I79,UNII3X69CO5I79,CHEBI:16563,3X69CO5I79,2,3,9,10-tetramethoxy-13aalpha-berbine,10tetramethoxy13aalphaberbine,T2917,T2714
,T2793,S2437,"Tetrahydropalmatine hydrochloride",Tetrahydropalmatine}

> <pdid>
PD001244

> <targets>
{Dopamine Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{72301}

$$$$
CCI_2022
  SciTegic11012413012D

 39 42  0  0  0  0            999 V2000
    4.1697    0.3850    0.0000 C   0  0
    3.1510   -0.7161    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   -3.0384   -1.0351    0.0000 C   0  0
   -4.3899   -0.3843    0.0000 C   0  0
   -4.7237    1.0781    0.0000 C   0  0
   -3.7884    2.2509    0.0000 C   0  0
   -4.5384    3.5512    0.0000 C   0  0
   -3.7884    4.8502    0.0000 C   0  0
   -4.5415    6.1484    0.0000 O   0  0
   -6.0423    6.1463    0.0000 C   0  0
   -6.7879    4.8446    0.0000 O   0  0
   -8.2879    4.8394    0.0000 C   0  0
   -9.0312    3.5356    0.0000 C   0  0
   -8.2748    2.2402    0.0000 O   0  0
   -9.0424    6.1359    0.0000 C   0  0
  -10.5424    6.1307    0.0000 O   0  0
   -8.2969    7.4375    0.0000 C   0  0
   -9.0514    8.7339    0.0000 O   0  0
   -6.7969    7.4427    0.0000 C   0  0
   -6.0515    8.7443    0.0000 O   0  0
   -2.2884    4.8502    0.0000 C   0  0
   -1.5353    6.1484    0.0000 O   0  0
   -0.0353    6.1463    0.0000 C   0  0
   -1.5384    3.5512    0.0000 C   0  0
   -0.0376    3.5549    0.0000 O   0  0
    0.7100    4.8553    0.0000 C   0  0
   -2.2884    2.2509    0.0000 C   0  0
   -3.0425   -2.5379    0.0000 N   0  0
   -4.3438   -3.2856    0.0000 C   0  0
   -5.6410   -2.5325    0.0000 C   0  0
   -4.3478   -4.7856    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  3  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35  6  1  0
 35 14  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
CCI_2022

> <id>
32531

> <plate>
HYCPK24641

> <well>
K9

> <supplier_cmpd_name>
Thiocolchicoside

> <ctcr_id>
440

> <supplier_cmpd_id>
HY-N0301

> <smiles>
COC1=CC=C2C(=CC1=O)C(CCc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(OC)c23)NC(C)=O

> <pd_targets>
{G6PD,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,TNFSF11}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Secreted protein",Oxidoreductase,"Ligand-gated ion channel","GABA-A receptor","Glycine receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Glycine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Immune System","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Generic Transcript
ion Pathway","Neurotransmitter receptors and postsynaptic signal transmission","TNFR2 non-canonical NF-kB pathway","Transcriptional Regulation by TP53","TNF receptor superfamily (TNFSF) members mediat
ing non-canonical NF-kB pathway","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{GABRA1,GABRB2,GABRG2,GLRA1,GLRB}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{NSC32992,477-29-2,477292,NSC624672,"Colchicine EP impurity D",CHEMBL1994730,NSC-32992,NCI60_002885,NCI60002885,NCI60-002885,"NCI60 002885","Benzo(a)heptalen-9(5H)-one,7-dihydro-2,3,10-trimethoxy-","B
enzo(a)heptalen9(5H)one,7dihydro2,3,10trimethoxy",T2S1464,"NSC 32992",Thiocolchicoside,COLCHICOSIDE}

> <pdid>
PD011568

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{233866}

$$$$
CCI_2022
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
   10.2999    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <name>
CCI_2022

> <id>
32532

> <plate>
HYCPK24641

> <well>
F5

> <supplier_cmpd_name>
5-Aminolevulinic acid (hydrochloride)

> <ctcr_id>
16114

> <supplier_cmpd_id>
HY-N0305

> <smiles>
Cl.NCC(=O)CCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5-ALA (hydrochloride)","´-Aminolevulinic acid (hydrochloride)","5-Amino-4-oxopentanoic acid (hydrochloride)",HY-N0305,"5-Aminolevulinic acid (hydrochloride)","5-Aminolevulinic acid (hydrochloride)"}

> <pdid>
PD003147

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Mitophagy}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -2.1641   -3.7567    0.0000 C   0  0
   -0.6972   -4.0700    0.0000 C   0  0
   -0.2353   -5.4980    0.0000 C   0  0
   -1.2403   -6.6126    0.0000 C   0  0
   -0.7784   -8.0406    0.0000 C   0  0
   -1.7834   -9.1552    0.0000 C   0  0
   -1.3217  -10.5824    0.0000 C   0  0
   -3.2503   -8.8419    0.0000 C   0  0
    0.3061   -2.9572    0.0000 C   0  0  2  0  0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  9  2  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 12  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 20  1  0
 29 30  1  0
 30 31  1  0
 31 14  1  0
M  END
> <name>
CCI_2022

> <id>
32533

> <plate>
HYCPK24633

> <well>
D5

> <supplier_cmpd_name>
Euphol

> <ctcr_id>
2849

> <supplier_cmpd_id>
HY-N0313

> <smiles>
CC(CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)C4(C)CC[C@H](O)C(C)(C)C4CC3

> <pd_targets>
{CRYAB}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to heat stress","HSF1-dependent transactivation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_000262,Spectrum000262,Spectrum-000262,"Spectrum 000262",SpecPlus_000072,SpecPlus000072,SpecPlus-000072,"SpecPlus 000072",Spectrum2_000170,Spectrum2000170,Spectrum2-000170,"Spectrum2 000170",
Spectrum3_000234,Spectrum3000234,Spectrum3-000234,"Spectrum3 000234",Spectrum4_001531,Spectrum4001531,Spectrum4-001531,"Spectrum4 001531",Spectrum5_000062,Spectrum5000062,Spectrum5-000062,"Spectrum5 0
00062",BSPBio_001907,BSPBio001907,BSPBio-001907,"BSPBio 001907",KBioGR_001962,KBioGR001962,KBioGR-001962,"KBioGR 001962",KBioSS_000742,KBioSS000742,KBioSS-000742,"KBioSS 000742",SPECTRUM201697,DivK1c_
006168,DivK1c006168,DivK1c-006168,"DivK1c 006168",SPBio_000039,SPBio000039,SPBio-000039,"SPBio 000039",KBio1_001112,KBio1001112,KBio1-001112,"KBio1 001112",KBio2_000742,KBio2000742,KBio2-000742,"KBio2
 000742",KBio2_003310,KBio2003310,KBio2-003310,"KBio2 003310",KBio2_005878,KBio2005878,KBio2-005878,"KBio2 005878",KBio3_001407,KBio3001407,KBio3-001407,"KBio3 001407",201697,EUPHOL}

> <pdid>
PD002084

> <targets>
{Endogenous Metabolite,MAGL}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{6708538}

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    5.2000    0.0000    0.0000 S   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <name>
CCI_2022

> <id>
32534

> <plate>
HYCPK24636

> <well>
K9

> <supplier_cmpd_name>
Allicin

> <ctcr_id>
14569

> <supplier_cmpd_id>
HY-N0315

> <smiles>
C=CCSS(=O)CC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diallyl thiosulfinate",HY-N0315,Allicin,Allicin}

> <pdid>
PD051824

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7904    6.0072    0.0000 O   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 O   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0  2  0  0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2139   10.4990    0.0000 C   0  0
   -5.2139   11.9990    0.0000 C   0  0
   -3.9149   12.7491    0.0000 C   0  0
   -3.9150   14.2491    0.0000 O   0  0
   -2.6159   11.9991    0.0000 C   0  0
   -1.3169   12.7491    0.0000 O   0  0
   -2.6158   10.4991    0.0000 C   0  0
   -1.3140    8.2549    0.0000 C   0  0
   -1.3188    9.7549    0.0000 O   0  0
   -0.0124    7.5095    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
 24 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <name>
CCI_2022

> <id>
32535

> <plate>
HYCPK24633

> <well>
J3

> <supplier_cmpd_name>
Salvianolic acid A

> <ctcr_id>
12669

> <supplier_cmpd_id>
HY-N0318

> <smiles>
Oc2c(/C=C/c1ccc(O)c(O)c1)c(ccc2O)/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O

> <pd_targets>
{CA12,LCK,CA7,SRC,CA2,CA4,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Lyase,Kinase,"Voltage-gated ion channel","Protein Kinase","Voltage-gated calcium channel","TK protein kinase group","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","Catalytic receptors","Voltage-gated ion channels","Receptor kinases","Voltage-gated calcium channels","TK: Tyrosine kinase","Non-receptor tyros
ine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Transport of small molecules","Developmental Biology","Reversible hydration of carbon dioxide","Infectious disease","Signaling by Receptor Tyrosine Kinases",
"O2/CO2 exchange in erythrocytes","Nervous system development","HIV Infection","Signaling by NTRKs","Erythrocytes take up carbon dioxide and release oxygen","Axon guidance","Host Interactions of HIV f
actors","Signaling by NTRK1 (TRKA)","NCAM signaling for neurite out-growth","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","NCAM1 interactions","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{}

> <broad_moa>
{"matrix metalloprotease inhibitor"}

> <synonyms>
{"Salvianolic acid A",96574-01-5,96574015,Salvianolic-acid-A,SalvianolicacidA,"SALVIANOLIC ACID",CHEMBL457077,UNII-51622542XO,UNII51622542XO,CHEBI:9017,"Salvianolic acid A hydrate",51622542XO,"Dan Phe
nolic Acid A",Salvianolicacid,MFCD20527310,AC1NQZ3H,"Dan phenolic acid A hydr",T6S0444}

> <pdid>
PD017591

> <targets>
{MMP-9,MMP}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281793}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 C   0  0
   -7.7912   -3.0040    0.0000 C   0  0
   -9.0894   -3.7571    0.0000 C   0  0
   -9.0873   -5.2571    0.0000 C   0  0
  -10.3898   -3.0093    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21  9  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  7  1  0
 24 25  2  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
32536

> <plate>
HYCPK24643

> <well>
A12

> <supplier_cmpd_name>
alpha-Mangostin

> <ctcr_id>
4016

> <supplier_cmpd_id>
HY-N0328

> <smiles>
COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C

> <pd_targets>
{SMPD1,ALOX12,HSD17B10,MAPT,RORC,IDH1,NANH,KMT2A,MEN1,CYP3A4,GAA,MGAM,MGAM2,SI,MARK4,CYP19A1,RELA,PTPN1,ALOX15,USP2,CYP2C9,ALDH1A1,TP53,CYP2D6,FASN,KDM4E,CYP2C19,LEF,HPGD,CGAS,NUDT1,PDE4D}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Nuclear receptor",Reader,Protease,"Cytochrome P450",Kinase,Phosphatase,Transferase,Eraser,Phos
phodiesterase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 19","Protein Phosphatase","Cytochrome P450 fami
ly 2","Lysine demethylase","Metallo protease","Phosphodiesterase 4","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Cytochrome P450 family 3A","CAMK protein kinase group","
Cytochrome P450 family 19A","Tyrosine protein phosphatase","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Jumonji domain-containing","Metallo protease MAE clan","Phosphodiesterase 4D","Nucle
ar hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cytochrome P450 3A4","CAMK protein kinase CAMK1 family","Cytochrome P450 19A1","Cysteine protease C19 family","Cytochr
ome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Metallo protease M34 family","CAMK protein kinase MARK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ceramide turnover","Eicosanoid turnover","Nuclear hormone receptors","1.1.1.42 Isocitrate dehydrogenases","Cytochrome P450","Kinases (EC 2.7.x.x)",Phosphatases,"Peptidases and prot
einases","2.3.1.-  Acyltransferases","Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","Sphingomyelin phosphodiesterase",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP3 fam
ily","CAMK: Calcium/calmodulin-dependent protein kinases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Protein tyrosine phosphatases non-receptor type (PTPN)","CA: Cysteine (C) Peptidases","CYP2 fami
ly: drug metabolising subset","1.14.11.- Histone demethylases","Prostaglandin synthases","Cyclic GMP-AMP synthase",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CAMK-like (CAMKL) family","C19: 
Ubiquitin-specific protease","MARK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Organelle biogenesis and maintenance","Immune System","Cell Cycle",Disease,"Signal Transduction","Metabolism of lipids","Metabolism of 
amino acids and derivatives","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Cilium Assembly","Biological oxidations","Innate Immune S
ystem","Cell Cycle Checkpoints","Infectious disease","Metabolism of nucleotides","Signaling by GPCR","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-cha
in amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Metabolism of cofactors","Anchoring of the basal body to the plasma membran
e","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Metabolism of steroids","Uptake and actions of bacterial toxins","Cytosolic sensors of pathog
en-associated DNA","Nucleobase catabolism","GPCR downstream signalling","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transc
riptional regulation by RUNX3","NADPH regeneration","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation 
by MECP2","Transcriptional Regulation by TP53","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Uptake and function of anthrax 
toxins","STING mediated induction of host immune responses","Purine catabolism","G alpha (i) signalling events","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","RUNX3 Regulates Im
mune Response and Cell Migration","Biosynthesis of maresins","Endogenous sterols","MyD88 cascade initiated on plasma membrane","MECP2 regulates neuronal receptors and channels","Regulation of TP53 Act
ivity",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Activation of gene expression by SREBF (SREBP)","Biosynthesis of D-series resolvins","Phosphate bond hydrolysis by NUDT proteins","Opioid Sig
nalling","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"
,"Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","CYP2E1 reactions","Stabilization of p53","DARPP-32 events","Regulation of TP53 Degradation",
"Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{alpha-Mangostin,alphaMangostin,Mangostin,6147-11-1,6147111,"1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one","1,3,6Trihydroxy7methoxy2,8bis(3methylbut2en1yl)9Hxanthen9one",
Mangostine,"Alpha-Mangostin, 95","AlphaMangostin, 95",NSC27593,NSC30552,NSC-30552,UNII-U6RIV93RU1,UNIIU6RIV93RU1,U6RIV93RU1,CHEMBL323197,CHEBI:67547,1,3,6-trihydroxy,6trihydroxy,T1717,1504015,"NSC 305
52",alpha-MANGOSTIN,MANGOSTIN}

> <pdid>
PD000768

> <targets>
{Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,Virus Protease}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281650}

$$$$
CCI_2022
  SciTegic11012413012D

 54 60  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -10.3893   -7.5040    0.0000 C   0  0  1  0  0  0
  -11.6857   -8.2586    0.0000 C   0  0  1  0  0  0
  -11.6805   -9.7586    0.0000 C   0  0  2  0  0  0
  -10.3789  -10.5040    0.0000 C   0  0  2  0  0  0
   -9.0825   -9.7496    0.0000 C   0  0
   -9.0877   -8.2496    0.0000 O   0  0
  -10.3737  -12.0040    0.0000 O   0  0
  -12.9770  -10.5131    0.0000 O   0  0
  -12.9874   -7.5131    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 O   0  0
   -3.8971   -2.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 O   0  0
   -3.8990    0.7492    0.0000 O   0  0
   -3.9009    2.2500    0.0000 C   0  0  1  0  0  0
   -5.1994    3.0011    0.0000 C   0  0  1  0  0  0
   -5.1982    4.5011    0.0000 C   0  0  2  0  0  0
   -3.8986    5.2501    0.0000 C   0  0  1  0  0  0
   -2.6002    4.4991    0.0000 C   0  0  2  0  0  0
   -2.6013    2.9991    0.0000 O   0  0
   -1.3014    5.2512    0.0000 C   0  0
   -0.0009    4.5037    0.0000 O   0  0
   -3.8975    6.7501    0.0000 O   0  0
   -6.4967    5.2521    0.0000 O   0  0
   -6.4990    2.2521    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  6
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  6
 27 32  1  6
 26 33  1  1
 17 34  1  6
 13 35  1  6
 36  9  1  1
 36  5  1  0
 36 37  1  0
 37  2  1  0
 37 38  1  6
 37 39  1  0
  8 40  1  1
  5 41  1  6
 41 42  2  0
 41 43  1  0
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  1
 50 51  1  0
 47 52  1  6
 46 53  1  1
 45 54  1  6
M  END
> <name>
CCI_2022

> <id>
32537

> <plate>
HYCPK24640

> <well>
N12

> <supplier_cmpd_name>
Ziyuglycoside I

> <ctcr_id>
13353

> <supplier_cmpd_id>
HY-N0331

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@@H](C3(C)C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IGUGLUCOSIDE,"Ziyuglycoside I",35286-58-9,35286589,"Kudinoside H","Gouguside 7","Ziyu-glycoside I",ZiyuglycosideI,Ziyuglycoside-I,"3-O-alpha-L-Arabinopyranosylpomolic acid beta-D-glucopyranosyl ester
","3OalphaLArabinopyranosylpomolic acid betaDglucopyranosyl ester",CHEMBL4060751,s9160,AKOS032948462,ZINC252587188,CCG-270452,CCG270452,W,T3798,"Zigu-glucoside I"}

> <pdid>
PD065241

> <targets>
{Others,Apoptosis,MDM-2/p53}

> <classes>
{Others,Apoptosis}

> <pubchem_cids>
{71609288}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    7.3532   -3.3675    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    1.8032   -3.1233    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
M  END
> <name>
CCI_2022

> <id>
32538

> <plate>
HYCPK24635

> <well>
H10

> <supplier_cmpd_name>
3-Butylidenephthalide

> <ctcr_id>
13498

> <supplier_cmpd_id>
HY-N0336

> <smiles>
CCCC=C1C2=CC=CC=C2C(=O)O1

> <pd_targets>
{TRPA1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{BUTYLIDENEPHTHALID,3-Butylidenephthalide,3Butylidenephthalide,Butylidenephthalide,551-08-6,551086,"1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-","1(3H)ISOBENZOFURANONE, 3BUTYLIDENE","3-Butylidene phthalide"
,"3Butylidene phthalide",(Z)-3-Butylidenephthalide,(Z)3Butylidenephthalide,cis-Butylidenephthalide;(Z)-Butylidenephthalide,cisButylidenephthalide;(Z)Butylidenephthalide,(3E)-3-butylidene-2-benzofuran-
1-one,(3E)3butylidene2benzofuran1one,AKOS02,T3S2072,n-Butylidenephthalide}

> <pdid>
PD070136

> <targets>
{¦Á-glucosidase,Parasite}

> <classes>
{Metabolism,Anti-infection}

> <pubchem_cids>
{62368}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
M  END
> <name>
CCI_2022

> <id>
32539

> <plate>
HYCPK24643

> <well>
A10

> <supplier_cmpd_name>
Eugenol

> <ctcr_id>
2318

> <supplier_cmpd_id>
HY-N0337

> <smiles>
COc1cc(CC=C)ccc1O

> <pd_targets>
{PTGS1,ALOX5,LOX1.3,ALDH1A1,CYP3A4,AR,TRPA1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel",Oxidoreductase,Isomerase,"Cytochrome P450","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3"
,"Transient receptor potential channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Voltage-gated ion channels",Cyclooxygenase,Lipoxygenases,"CYP3 family","Steroid hormone receptors
","Transient Receptor Potential channels","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Ion channel transport","Fatty acid metabo
lism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Stimuli-sensing channels","Arachidonic acid metabolism","B
iosynthesis of DPA-derived SPMs","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX2","TRP channels","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","B
iosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","RUNX2 regulates bone development","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","RUNX2 regulates oste
oblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{SBB012362,STL371304,eugenol,97-53-0,97530,4-Allyl-2-methoxyphenol,4Allyl2methoxyphenol,4-Allylguaiacol,4Allylguaiacol,"Eugenic acid",Allylguaiacol,"Caryophyllic acid",p-Allylguaiacol,pAllylguaiacol,p
-Eugenol,pEugenol,2-Methoxy-4-prop-2-enylphenol,2Methoxy4prop2enylphenol,Engenol,2-Methoxy-4-allylphenol,2Methoxy4allylphenol,Phenol,2-methoxy-4-(2-propenyl)-,2methoxy4(2propenyl),T1297,1500296,Eugeno
l,EUGENOL}

> <pdid>
PD002332

> <targets>
{Apoptosis,Bacterial,Ferroptosis,Parasite,Reactive Oxygen Species}

> <classes>
{analgesic (topical),antiseptic,antifungal,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3314}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  2  0  0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0  1  0  0  0
    5.1827    6.0130    0.0000 O   0  0
    2.5847    6.0040    0.0000 C   0  0  2  0  0  0
    2.5795    7.5040    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0  1  0  0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    1.2934    3.7495    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  6  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 25  3  1  0
M  END
> <name>
CCI_2022

> <id>
32540

> <plate>
HYCPK24641

> <well>
J8

> <supplier_cmpd_name>
Scopolin

> <ctcr_id>
13159

> <supplier_cmpd_id>
HY-N0341

> <smiles>
COc1c(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)cc2oc(=O)ccc2c1

> <pd_targets>
{CA7,CA9,CA1,CA12,CA13}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immune system","Cellular response to
 hypoxia","Signaling by Interleukins","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT 
signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scopolin,531-44-2,531442,Scopoloside,Murrayin,"Scopoletin 7-glucoside","Scopoletin 7glucoside",UNII-1Y49270PY8,UNII1Y49270PY8,7beta-D-Glucopyranosyloxy-6-methoxycumarin,7betaDGlucopyranosyloxy6methox
ycumarin,CHEMBL225024,CHEBI:16065,1Y49270PY8,"6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside","6methoxy2oxo2Hchromen7yl betaDglucopyranoside","scopoletin glucoside",Scopol,T3888}

> <pdid>
PD065163

> <targets>
{Others,Sirtuin}

> <classes>
{Others,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{439514}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32541

> <plate>
HYCPK24635

> <well>
O7

> <supplier_cmpd_name>
Anthraquinone

> <ctcr_id>
2488

> <supplier_cmpd_id>
HY-N0354

> <smiles>
O=C1c2ccccc2C(=O)c3ccccc13

> <pd_targets>
{KMT2A,MEN1,CDC25B}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Phosphatase,Bromodomain,"Protein Phosphatase","Serine/threonine/tyrosine protein phosphatase"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Cyclin A/B1/B2 associated events during G2/M transition"}

> <broad_targets>
{CDC25B}

> <broad_moa>
{"CDC inhibitor"}

> <synonyms>
{84-65-1,84651,"84 65 1","anthracene-9,10-dione","anthracene9,10dione","anthracene 9,10 dione","9,10-Anthraquinone","9,10Anthraquinone","9,10 Anthraquinone","9,10-Anthracenedione","9,10Anthracenedione
","9,10 Anthracenedione",Ant,TMO2787,1502103,Anthraquinone,ANTHRAQUINONE}

> <pdid>
PD001384

> <targets>
{Virus Protease}

> <classes>
{irritant,Anti-infection}

> <pubchem_cids>
{6780}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
M  END
> <name>
CCI_2022

> <id>
32542

> <plate>
HYCPK24638

> <well>
I11

> <supplier_cmpd_name>
(-)-Catechin gallate

> <ctcr_id>
16056

> <supplier_cmpd_id>
HY-N0356

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c4ccc(O)c(O)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(-)-Catechin 3-gallate","(-)-Catechin 3-O-gallate",HY-N0356,"(-)-Catechin gallate","(-)-Catechin gallate"}

> <pdid>
PD002149

> <targets>
{COX}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 15  1  0
M  END
> <name>
CCI_2022

> <id>
32543

> <plate>
HYCPK24635

> <well>
O9

> <supplier_cmpd_name>
Dihydrotanshinone I

> <ctcr_id>
3308

> <supplier_cmpd_id>
HY-N0360

> <smiles>
CC1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34

> <pd_targets>
{LMNA,HSD17B10,ALDH1A1,KMT2A,MEN1,HPGD,TP53,MAPT,MAPK1,BLM,ALD,KDM4E,IDO1,PTPN11,THRB,CYP3A4,RECQL,FTL,PTPN6,ELAVL1,ACHE,PROTEASE,CES2,AKR1B1,CES1,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Unclassified protein",Oxidoreductase,Reader,Kinase,Eraser,Protease,Phosphatase,"Nuclear recepto
r","Cytochrome P450",Hydrolase,Bromodomain,"Protein Kinase","Lysine demethylase","Cysteine protease","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","CMGC prote
in kinase group","Jumonji domain-containing","Cysteine protease CA clan","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Cysteine protease PA
C clan","CMGC protein kinase MAPK family","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","Cysteine protease C3A subfamily","CMGC protein k
inase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1.13.11.- Dioxygenases","Nuclear hormone receptors","Cytochrome P450","Anti-infec
tive targets","Acetylcholine turnover","1.-.-.- Oxidoreductases",Hydrolases,"Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1A. Thyroid horm
one receptors","CYP3 family","Viral protein targets","Mitogen-activated protein kinases (MAP kinases)","Coronavirus (CoV) proteins","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Immune System","DNA Repair","Metabolism of proteins","Vesicle-mediated transport",Disease,"Metabolism of RNA",Mitotic,"Metabolism of amino acids and derivat
ives","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Innate Immune System","DNA Double-Strand Break Repair","Post-translational protei
n modification","Membrane Trafficking","Cytokine Signaling in Immune system","Infectious disease","Processing of Capped Intron-Containing Pre-mRNA","M Phase","Branched-chain amino acid catabolism","Ph
ase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","Tol
l-like Receptor Cascades","Homology Directed Repair","Tryptophan catabolism",SUMOylation,"trans-Golgi Network Vesicle Budding","Interferon Signaling","SARS-CoV Infections","mRNA Splicing","Phospholipi
d metabolism","Metabolism of steroids","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors 
and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 4 (TLR4) Cascade","SUMO E3 ligases SUMO
ylate target proteins","Golgi Associated Vesicle Biogenesis","Interferon alpha/beta signaling","SARS-CoV-1 Infection","mRNA Splicing - Major Pathway","Glycerophospholipid biosynthesis","Metabolism of 
steroid hormones","Mitotic Anaphase","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HD
R through Homologous Recombination (HRR)","MyD88-independent TLR4 cascade","SUMOylation of intracellular receptors","Biosynthesis of maresins","Regulation of IFNA signaling","SARS-CoV-1 Genome Replica
tion and Transcription","Synthesis of PC","Pregnenolone biosynthesis","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homol
ogous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-1 genome","Initiation of Nuclear Envelope (NE) Reformatio
n","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Activation of IRF3/IRF7 m
ediated by TBK1/IKK epsilon","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{87205-99-0,87205990,DIHYDROTANSHINONE,CHEMBL1358724,"1,6-dimethyl-1,2-dihydronaphtho(1,2-g)(1)benzofuran-10,11-dione","1,6dimethyl1,2dihydronaphtho(1,2g)(1)benzofuran10,11dione","(-)-Dihydrotanshinon
e I","()Dihydrotanshinone I",BSPBio_002470,BSPBio002470,BSPBio-002470,"BSPBio 002470",SPECTRUM1505825,SCHEMBL5940466,BDBM50391428,AKOS015903073,CCG-214,CCG214,T3374,1505825,"DIHYDROTANSHINONE I","Dihy
drotanshinone I"}

> <pdid>
PD000708

> <targets>
{SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5316743}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
M  END
> <name>
CCI_2022

> <id>
32544

> <plate>
HYCPK24633

> <well>
H19

> <supplier_cmpd_name>
Trans-Anethole

> <ctcr_id>
238

> <supplier_cmpd_id>
HY-N0367

> <smiles>
COc1ccc(\C=C\C)cc1

> <pd_targets>
{KDM4E,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
{}

> <broad_moa>
{"glutathione transferase stimulant"}

> <synonyms>
{trans-Anethole,transAnethole,4180-23-8,4180238,104-46-1,104461,(E)-Anethole,(E)Anethole,p-Propenylanisole,pPropenylanisole,4-Propenylanisole,4Propenylanisole,"Anise camphor",trans-Anethol,transAnetho
l,cis-Anethol,cisAnethol,(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene,(E)1Methoxy4(prop1en1yl)benzene,Isoestragole,Anethol,Monasirup,p-Anethole,pAnethole,"Oil of aniseed",(E)-Anethol,(E)Anethol,A,T0014,T07
62,1503705,Trans-Anethole,ANETHOLE}

> <pdid>
PD000888

> <targets>
{Endogenous Metabolite}

> <classes>
{expectorant,gastric stimulant,insecticide,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637563}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  2  0
M  END
> <name>
CCI_2022

> <id>
32545

> <plate>
HYCPK24641

> <well>
I4

> <supplier_cmpd_name>
Linalool

> <ctcr_id>
1021

> <supplier_cmpd_id>
HY-N0368

> <smiles>
CC(C)=CCC[C@@](C)(O)C=C

> <pd_targets>
{ALOX15,AMPC,TRPM8}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Ion channel",Hydrolase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases,"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protecti
ns and resolvins","Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{}

> <broad_moa>
{anticonvulsant}

> <synonyms>
{(-)-Linalool,()Linalool,126-91-0,126910,L-Linalool,LLinalool,"(R)-3,7-dimethylocta-1,6-dien-3-ol","(R)3,7dimethylocta1,6dien3ol",(3R)-Linalool,(3R)Linalool,(R)-(-)-Linalool,(R)()Linalool,"1,6-Octadie
n-3-ol, 3,7-dimethyl-, (3R)-","1,6Octadien3ol, 3,7dimethyl, (3R)","(R)-3,7-Dimethyl-1,6-octadien-3-ol","(R)3,7Dimethyl1,6octadien3ol",(R)-linalool,(R)linalool,UNII-3U21E3V8I2,UNII3U21E3V8I2,CHEBI:28,(
3R)-3,(3R)3,7-dimethylocta,7dimethylocta,T2S2264,1501212,Linalool,"LINALOOL (+)"}

> <pdid>
PD001445

> <targets>
{Apoptosis,Endogenous Metabolite,iGluR}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{443158}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
CCI_2022

> <id>
32546

> <plate>
HYCPK24641

> <well>
N19

> <supplier_cmpd_name>
Bergapten

> <ctcr_id>
5434

> <supplier_cmpd_id>
HY-N0370

> <smiles>
COc1c2ccoc2cc3OC(=O)C=Cc13

> <pd_targets>
{CYP2A6,KCNA3,ALDH1A1,CYP2D6,MAOA,KCNA2,HSD17B10,CYP3A4,TSHR,CYP2C9,DYRK1A,PTPN1,LEF,KDM4E,CYP2C19,CYP1A1,CYP1A2,CYP1B1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Epigenetic regulator","Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Phosphatase,Protease,Eraser,"
Cytochrome P450 family 2","Potassium channels","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Protein Kinase","Protein Phosphatase","Metallo protease","Lysine demethylase","Cytochrome 
P450 family 1","Cytochrome P450 family 2A","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Tyrosine protein phosphatase","Metallo protease MAE clan","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 2A6","Cytochrome P450 2D6",
"Cytochrome P450 3A4","Cytochrome P450 2C9","CMGC protein kinase DYRK family","Metallo protease M34 family","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 1B1","CMGC protein kinase Dyrk
1 subfamily","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","Catecholamine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)",Phosphatases,"Chromatin modifying enzymes
","CYP2 family: drug metabolising subset","Potassium channels","CYP3 family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein tyrosine phosphatases non-recepto
r type (PTPN)","1.14.11.- Histone demethylases","CYP1 family","Voltage-gated potassium channels","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Gene expression (Transcription)","Biological oxidations","Potassium Channels","Metabolism of amino acids and derivatives","Metabolism of lipids","In
fectious disease",Mitotic,"RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Voltage gated Potassium channels","Branched-chain amino acid catabolism","Biosynthesis of specia
lized proresolving mediators (SPMs)","Leishmania infection","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged 
by substrate type","Ethanol oxidation","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G0 and Early G1","Transcriptional Regulation by MECP2","U
ptake and function of anthrax toxins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania
 parasite infection","MECP2 regulates neuronal receptors and channels","Endogenous sterols","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines product
ion","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA re
ceptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AKOS000276715,DB12216,Bergapten,5-Methoxypsoralen,5Methoxypsoralen,484-20-8,484208,bergaptene,Heraclin,Majudin,"4-Methoxy-7H-furo(3,2-g)chromen-7-one","4Methoxy7Hfuro(3,2g)chromen7one",BERGAPTAN,Psor
aderm,5-Mop,5Mop,"5-Methoxy psoralen","5Methoxy psoralen",O-Methylbergaptol,OMethylbergaptol,"5-Methoxy-6,7-furanocoumarin","5Methoxy6,7furanocoumarin",5-Methoxyfuranocoumari,5Methoxyfuranocoumari,T21
43,300546,BERGAPTEN}

> <pdid>
PD002008

> <targets>
{Autophagy,Cytochrome P450}

> <classes>
{antiinflammatory,antipsoriatic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2355}

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
32547

> <plate>
HYCPK24643

> <well>
A6

> <supplier_cmpd_name>
18±-Glycyrrhetinic acid

> <ctcr_id>
16161

> <supplier_cmpd_id>
HY-N0375

> <smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0375,"18±-Glycyrrhetinic acid","18±-Glycyrrhetinic acid"}

> <pdid>
PD001522

> <targets>
{Apoptosis,NF-ºB,Proteasome}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
CCI_2022

> <id>
32548

> <plate>
HYCPK24633

> <well>
H15

> <supplier_cmpd_name>
D-Mannose

> <ctcr_id>
4298

> <supplier_cmpd_id>
HY-N0379

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

> <classes>
{antiarthritic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9859210,11031243}

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    9.0976   -1.9616    0.0000 Br  0  0
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    3.7062   -0.8000    0.0000 O   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    1.2787    2.6313    0.0000 O   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9889    2.0555    0.0000 O   0  0
    4.4459    0.6268    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 O   0  0
   -3.1547   -2.8811    0.0000 C   0  0
   -2.1698   -4.0125    0.0000 O   0  0
   -4.6277   -3.1690    0.0000 C   0  0
   -5.6107   -2.0360    0.0000 C   0  0
   -7.0834   -2.3207    0.0000 C   0  0
   -7.5732   -3.7385    0.0000 C   0  0
   -6.5902   -4.8716    0.0000 C   0  0
   -5.1175   -4.5868    0.0000 C   0  0
   -4.1364   -5.7226    0.0000 N   0  0
   -4.6285   -7.1404    0.0000 C   0  0
   -3.6479   -8.2755    0.0000 O   0  0
   -6.1017   -7.4225    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 12  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  0
 26 28  1  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
CCI_2022

> <id>
32549

> <plate>
HYCPK24644

> <well>
N20

> <supplier_cmpd_name>
Lappaconitine

> <ctcr_id>
635

> <supplier_cmpd_id>
HY-N0383

> <smiles>
Br.CCN1CC2(CCC(OC)C34C2CC(C13)C5(O)CC(OC)C6CC4C5(O)C6OC)OC(=O)c7ccccc7NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Lappaconitine hydrobromide",97792-45-5,97792455,"Lappaconite HBr","Lappaconite Hydrobromide","Lappaconitine hydrobromide;Allapinin",BCP27654,CA0154,DB-057685,DB057685,T2806,T6560,S2387,Lappaconitine
}

> <pdid>
PD050065

> <targets>
{Others,P2X Receptor}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{19429219}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    4.1235   -4.9585    0.0000 C   0  0
    4.6995   -3.5735    0.0000 O   0  0
    3.7883   -2.3810    0.0000 C   0  0
    4.3623   -0.9951    0.0000 C   0  0
    5.8495   -0.7993    0.0000 O   0  0
    3.4492    0.1949    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.0000    3.4598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.4465    2.4465    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -3.5710   -4.7015    0.0000 O   0  0
   -0.9951   -4.3623    0.0000 C   0  0
   -0.7962   -5.8499    0.0000 O   0  0
    0.5905   -6.4220    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    1.2986   -4.4663    0.0000 O   0  0
    0.9707   -5.9300    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011   -2.5768    0.0000 C   0  0
    1.7307   -3.9650    0.0000 O   0  0
    2.6465   -5.1530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 14  1  0
 24 25  1  0
 25  7  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
32550

> <plate>
HYCPK24643

> <well>
F15

> <supplier_cmpd_name>
Gomisin J

> <ctcr_id>
15530

> <supplier_cmpd_id>
HY-N0385

> <smiles>
COc1c(O)cc2CC(C)C(C)Cc3cc(O)c(OC)c(OC)c3c2c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0385,"Gomisin J","Gomisin J"}

> <pdid>
PD125753

> <targets>
{AMPK,Calcium Channel}

> <classes>
{Epigenetics,Membrane Transporter/Ion Channel,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  1  0            999 V2000
    2.7248    1.2135    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
  8 11  1  1
  7 12  1  6
M  END
> <name>
CCI_2022

> <id>
32551

> <plate>
HYCPK24634

> <well>
H14

> <supplier_cmpd_name>
Griffonilide

> <ctcr_id>
13355

> <supplier_cmpd_id>
HY-N0386

> <smiles>
O1C(=O)C=C2[C@H]1[C@H]([C@@H](C=C2)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Griffonilide,61371-55-9,61371559,"(6R,7S,7aS)-6,7-dihydroxy-7,7a-dihydro-6H-1-benzofuran-2-one","(6R,7S,7aS)6,7dihydroxy7,7adihydro6H1benzofuran2one","2(6H)-Benzofuranone, 7,7a-dihydro-6,7-dihydroxy-
, (6R,7S,7aS)-","2(6H)Benzofuranone, 7,7adihydro6,7dihydroxy, (6R,7S,7aS)",CHEMBL1817898,HY-N0386,HYN0386,ZINC1565639,MFCD20527291,s9166,CCG-266341,CCG266341,CS-0008926,CS0008926,N2421,Y0097,Q-,Q,T387
3,griffonilide}

> <pdid>
PD065177

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{100341}

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    7.3465   -1.1444    0.0000 C   0  0
    6.0500   -0.3900    0.0000 C   0  0
    6.0500   -1.9300    0.0000 C   0  0
    4.6800   -2.7100    0.0000 C   0  0
    3.3100   -1.9300    0.0000 C   0  0
    1.9300   -2.7100    0.0000 C   0  0
    1.9277   -4.2100    0.0000 O   0  0
    0.5600   -1.9300    0.0000 O   0  0
    0.5600   -0.3900    0.0000 C   0  0
    1.9300    0.3800    0.0000 C   0  0
    3.3100   -0.3900    0.0000 C   0  0
    4.6800    0.3800    0.0000 C   0  0
    4.6600    2.0000    0.0000 C   0  0
    6.0200    2.8000    0.0000 C   0  0
    7.4100    2.0000    0.0000 C   0  0
    7.4400    0.4000    0.0000 C   0  0
    6.3000    0.2100    0.0000 C   0  0
    6.1281   -1.2801    0.0000 O   0  0
    5.2200    0.6600    0.0000 O   0  0
    8.2008   -0.2490    0.0000 O   0  0
    3.3077    1.1100    0.0000 C   0  0
   -0.7353    0.3679    0.0000 C   0  0
   -2.0936   -0.2372    0.0000 C   0  0
   -3.0842    0.8892    0.0000 O   0  0
   -2.3191    2.1793    0.0000 C   0  0
   -0.8556    1.8503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 13  1  0
 16 20  1  0
 11 21  1  0
  9 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 22  1  0
M  END
> <name>
CCI_2022

> <id>
32552

> <plate>
HYCPK24638

> <well>
I13

> <supplier_cmpd_name>
Columbin

> <ctcr_id>
12825

> <supplier_cmpd_id>
HY-N0389

> <smiles>
CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Columbin,ISOCOLUMBIN,471-54-5,471545,546-97-4,546974,BCP33582,NSC16037,NSC-16037,"C.A.S. 471,545",FT-0775727,FT0775727,FT-0777643,FT0777643,T4S0590}

> <pdid>
PD063751

> <targets>
{PLA2,COX,Parasite}

> <classes>
{Metabolism,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{226036}

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    1.7174    2.2997    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    1.4428   -2.2431    0.0000 O   0  0
    3.1582   -2.6684    0.0000 O   0  0
    4.1897    1.4604    0.0000 O   0  0
    5.1825    0.3348    0.0000 C   0  0
    4.7039   -1.0868    0.0000 O   0  0
    6.6538    0.6309    0.0000 C   0  0
    7.6466   -0.4947    0.0000 C   0  0
    9.1179   -0.1987    0.0000 C   0  0
   10.1118   -1.3222    0.0000 C   0  0
   11.5817   -1.0233    0.0000 C   0  0
   12.0579    0.3991    0.0000 C   0  0
   11.0641    1.5227    0.0000 C   0  0
    9.5942    1.2238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 13 22  1  0
  5 23  1  0
  4 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
32553

> <plate>
HYCPK24638

> <well>
I15

> <supplier_cmpd_name>
Harpagoside

> <ctcr_id>
13129

> <supplier_cmpd_id>
HY-N0396

> <smiles>
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Epiharpagoside,6Epiharpagoside,1151862-67-7,1151862677,T6S2023,Harpagoside}

> <pdid>
PD000598

> <targets>
{Others,COX,NO Synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{4221373}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
   11.7568   -2.4346    0.0000 C   0  0
   11.2935   -3.8612    0.0000 C   0  0
    9.8263   -4.1733    0.0000 C   0  0
    8.8224   -3.0588    0.0000 C   0  0
    9.2858   -1.6321    0.0000 C   0  0
   10.7529   -1.3200    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 O   0  0
    3.8794   -1.4442    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    0.8110   -4.3173    0.0000 O   0  0
    0.9095   -1.5834    0.0000 C   0  0
    0.0034   -0.3879    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  1  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  2  0  0  0
   -6.4971   -0.7365    0.0000 C   0  0  1  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  2  3
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 20 21  1  6
 21 19  1  0
 19 22  1  1
 22 23  1  0
 17 24  1  6
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  6
 29 32  1  1
 28 33  1  6
 27 34  1  1
 34 35  1  0
M  END
> <name>
CCI_2022

> <id>
32554

> <plate>
HYCPK24645

> <well>
A20

> <supplier_cmpd_name>
Picroside I

> <ctcr_id>
12663

> <supplier_cmpd_id>
HY-N0407

> <smiles>
c1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-O-Cinnamoylcatalpol,6OCinnamoylcatalpol,C24H28O11,136807-41-5,136807415,"Picroside 1","Picroside I,(S)",10-Cinnamoylcatalpol,10Cinnamoylcatalpol,C24H28O13,ZINC96023873,AKOS037514781,"PICROSIDE cent
 inverted exclamation mark",V1567,W1765,W1769,409P309,Q-100345,Q100345,T2787,"Picroside I"}

> <pdid>
PD056396

> <targets>
{MMP,STAT}

> <classes>
{Proteases/Proteasome,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{71307080}

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    4.0768    1.4822    0.0000 C   0  0  2  0  0  0
    4.0211    2.9794    0.0000 O   0  0
    2.6947    3.6818    0.0000 C   0  0
    1.4242    2.8845    0.0000 O   0  0
    2.6389    5.1816    0.0000 C   0  0
    1.6350    6.2962    0.0000 C   0  0
    2.0982    7.7229    0.0000 C   0  0
    3.5653    8.0351    0.0000 C   0  0
    4.5693    6.9206    0.0000 C   0  0
    4.1061    5.4939    0.0000 C   0  0
    4.0285    9.4618    0.0000 O   0  0
    1.0914    8.8359    0.0000 O   0  0
   -0.3753    8.5216    0.0000 C   0  0
    5.3203    0.6434    0.0000 C   0  0  1  0  0  0
    4.9069   -0.7985    0.0000 C   0  0  1  0  0  0
    6.3239   -0.5411    0.0000 O   0  0
    6.2442   -0.0950    0.0000 C   0  0
    6.3168    1.4032    0.0000 O   0  0
    3.4086   -0.8506    0.0000 C   0  0  2  0  0  0
    2.8955    0.5590    0.0000 C   0  0  1  0  0  0
    1.4183    0.8195    0.0000 C   0  0
    0.4542   -0.3296    0.0000 C   0  0
    0.9672   -1.7392    0.0000 O   0  0
    2.4444   -1.9996    0.0000 C   0  0  1  0  0  0
    2.9548   -3.4110    0.0000 O   0  0
    1.9885   -4.5593    0.0000 C   0  0  1  0  0  0
    2.4966   -5.9707    0.0000 C   0  0  1  0  0  0
    1.5284   -7.1164    0.0000 C   0  0  2  0  0  0
    0.0521   -6.8508    0.0000 C   0  0  1  0  0  0
   -0.4561   -5.4395    0.0000 C   0  0  2  0  0  0
    0.5121   -4.2938    0.0000 O   0  0
   -1.9337   -5.1769    0.0000 C   0  0
   -2.9002   -6.3240    0.0000 O   0  0
   -0.9160   -7.9966    0.0000 O   0  0
    2.0366   -8.5277    0.0000 O   0  0
    3.9729   -6.2363    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 14 16  1  6
 15 17  1  1
 17 18  1  0
 19 15  1  1
 19 20  1  0
 20  1  1  0
 20 21  1  1
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  1
 32 33  1  0
 29 34  1  6
 28 35  1  1
 27 36  1  6
M  END
> <name>
CCI_2022

> <id>
32555

> <plate>
HYCPK24643

> <well>
A11

> <supplier_cmpd_name>
Picroside II

> <ctcr_id>
13235

> <supplier_cmpd_id>
HY-N0408

> <smiles>
[C@@H]1(OC(=O)c2cc(c(cc2)O)OC)[C@H]2[C@@](O2)(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picroside II","Vanilloyl catalpol",39012-20-9,39012209,UNII-XX0PFP9RVI,UNIIXX0PFP9RVI,XX0PFP9RVI,6-Vanilloylcatalpol,6Vanilloylcatalpol,1961245-47-5,1961245475,Ampicoside,"EINECS 254-247-6","EINECS 
2542476",C23H28O13,"AMPHICOSIDE II",CHEMBL510404,MEGxp0_001244,MEGxp0001244,MEGxp0-001244,"MEGxp0 001244",ACon1_001520,ACon1001520,ACon1-001520,"ACon1 001520",DTXSID30904845,ZINC8382348,s3765,AKO,T281
7}

> <pdid>
PD056263

> <targets>
{Others,Apoptosis,Influenza Virus,NF-ºB,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{11944602}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  2   2   1   9  -1
M  END
> <name>
CCI_2022

> <id>
32556

> <plate>
HYCPK24645

> <well>
L13

> <supplier_cmpd_name>
Trigonelline

> <ctcr_id>
2878

> <supplier_cmpd_id>
HY-N0414

> <smiles>
C[n+]1cccc(c1)C([O-])=O

> <pd_targets>
{AMPC,ALD}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trigonelline,535-83-1,535831,Trigenolline,Caffearine,Gynesine,N-Methylnicotinate,NMethylnicotinate,1-methylpyridinium-3-carboxylate,1methylpyridinium3carboxylate,"Betaine nicotinate",Coffearine,Trigo
nellin,Coffearin,"Betain nicotinate",1-Methylpyridinio-3-carboxylate,1Methylpyridinio3carboxylate,Caffearin,"Nicotinic acid N-m","Nicotinic acid Nm",T2887,1500880,TRIGONELLINE}

> <pdid>
PD001536

> <targets>
{Apoptosis,Endogenous Metabolite,Ferroptosis}

> <classes>
{antihyperglycemic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5570}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
    5.0987   -0.7520    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2   2   1  11  -1
M  END
> <name>
CCI_2022

> <id>
32557

> <plate>
HYCPK24635

> <well>
B8

> <supplier_cmpd_name>
Trigonelline chloride

> <ctcr_id>
12927

> <supplier_cmpd_id>
HY-N0415

> <smiles>
C[n+]1cccc(c1)C(=O)O.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Trigonelline hydrochloride",6138-41-6,6138416,"trigonelline chloride","3-Carboxy-1-methylpyridinium chloride","3Carboxy1methylpyridinium chloride",UNII-89A86B74I9,UNII89A86B74I9,"Pyridinium, 3-carbo
xy-1-methyl-, chloride","Pyridinium, 3carboxy1methyl, chloride","N-Methyl-3-carboxypyridinium chloride","NMethyl3carboxypyridinium chloride",1-methylpyridin-1-ium-,1methylpyridin1ium,T2927}

> <pdid>
PD056308

> <targets>
{Others,Bacterial,Fungal,HSV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{134606}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -3.8109  -11.3760    0.0000 C   0  0
   -2.3446  -11.6924    0.0000 C   0  0
   -1.8859  -13.1205    0.0000 O   0  0
   -1.3373  -10.5798    0.0000 O   0  0
   -1.7962   -9.1509    0.0000 C   0  0
   -2.8035  -10.2623    0.0000 C   0  0
   -3.2625   -8.8345    0.0000 C   0  0
   -0.7889   -8.0383    0.0000 C   0  0
   -1.2479   -6.6094    0.0000 C   0  0
   -0.2405   -5.4968    0.0000 C   0  0
    1.2257   -5.8132    0.0000 O   0  0
   -0.6995   -4.0679    0.0000 C   0  0  2  0  0  0
   -2.1657   -3.7515    0.0000 C   0  0
    0.7668   -4.3843    0.0000 O   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0  2  0  0  0
    2.5479   -4.4130    0.0000 O   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  6
 15 12  1  6
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 24  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 21  1  0
 34 35  1  6
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 15  1  0
 39 19  1  0
 39 40  1  6
M  END
> <name>
CCI_2022

> <id>
32558

> <plate>
HYCPK24642

> <well>
J4

> <supplier_cmpd_name>
Cucurbitacin B

> <ctcr_id>
5521

> <supplier_cmpd_id>
HY-N0416

> <smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cucurbitacin B",6199-67-3,6199673,"Datisca principle B","Datiscn Principle B","1,2-Dihydro-alpha-elaterin","1,2Dihydroalphaelaterin",UNII-0115W5MABF,UNII0115W5MABF,0115W5MABF,CHEBI:3941,"CUCURBITACI
N R - DATISCA PRINCIPLE B","CUCURBITACIN R  DATISCA PRINCIPLE B",NSC49451,Cucurbitacin-B,CucurbitacinB,"Cucurbitacin B hydrate","Cucurbitacine (B)","NSC 49451","CUCURBITACIN B"}

> <pdid>
PD011564

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Integrin}

> <classes>
{Apoptosis,Autophagy,Cytoskeleton,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281316}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -3.8109  -11.3760    0.0000 C   0  0
   -2.3446  -11.6924    0.0000 C   0  0
   -1.8859  -13.1205    0.0000 O   0  0
   -1.3373  -10.5798    0.0000 O   0  0
   -1.7962   -9.1509    0.0000 C   0  0
   -2.8035  -10.2623    0.0000 C   0  0
   -3.2625   -8.8345    0.0000 C   0  0
   -0.7889   -8.0383    0.0000 C   0  0
   -1.2479   -6.6094    0.0000 C   0  0
   -0.2405   -5.4968    0.0000 C   0  0
    1.2257   -5.8132    0.0000 O   0  0
   -0.6995   -4.0679    0.0000 C   0  0  2  0  0  0
   -2.1657   -3.7515    0.0000 C   0  0
    0.7668   -4.3843    0.0000 O   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0  2  0  0  0
    2.5479   -4.4130    0.0000 O   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  6
 15 12  1  6
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  6
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 24  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 21  1  0
 34 35  1  6
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 15  1  0
 39 19  1  0
 39 40  1  6
M  END
> <name>
CCI_2022

> <id>
32559

> <plate>
HYCPK24638

> <well>
B21

> <supplier_cmpd_name>
Cucurbitacin E

> <ctcr_id>
3273

> <supplier_cmpd_id>
HY-N0417

> <smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cucurbitacin E",18444-66-1,18444661,alpha-Elaterin,alphaElaterin,alpha-Elaterine,alphaElaterine,"ELATERIN, ALPHA",UNII-V8A45XYI21,UNIIV8A45XYI21,CHEBI:3944,V8A45XYI21,"Cucurbitacine E",.alpha.-Elate
rin,.alpha.Elaterin,.alpha.-Elaterine,.alpha.Elaterine,Cucurbitacine-E,CucurbitacineE,CUE,"NSC 106399",Cucurbitacin-E,CucurbitacinE,NSC106399,C32H44O8,EINECS}

> <pdid>
PD045381

> <targets>
{Autophagy,CDK}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5281319}

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  1  0            999 V2000
    4.5778    2.2976    0.0000 C   0  0
    5.0938    1.4410    0.0000 C   0  0
    6.5935    1.4694    0.0000 O   0  0
    4.3672    0.1278    0.0000 O   0  0
    2.8700    0.1000    0.0000 C   0  0  2  0  0  0
    1.9700    1.2900    0.0000 C   0  0  1  0  0  0
    0.4900    0.8100    0.0000 C   0  0  1  0  0  0
   -0.7700    1.5700    0.0000 C   0  0
   -2.0400    0.8500    0.0000 C   0  0
   -2.1000   -0.6500    0.0000 C   0  0  1  0  0  0
   -0.7700   -1.4300    0.0000 C   0  0  2  0  0  0
    0.5200   -0.6300    0.0000 C   0  0  1  0  0  0
    1.9300   -1.1700    0.0000 C   0  0  2  0  0  0
    0.8300   -2.1400    0.0000 O   0  0
   -0.7500   -2.9800    0.0000 C   0  0
   -2.1000   -3.7900    0.0000 C   0  0
   -3.4200   -2.9800    0.0000 C   0  0  1  0  0  0
   -3.4400   -1.4500    0.0000 C   0  0  2  0  0  0
   -4.7900   -0.6500    0.0000 C   0  0
   -6.1600   -1.4700    0.0000 C   0  0
   -6.1100   -3.0200    0.0000 C   0  0  1  0  0  0
   -4.7600   -3.8100    0.0000 C   0  0
   -7.3990   -3.7871    0.0000 O   0  0
   -3.4424    0.0500    0.0000 C   0  0
    0.6615    2.3002    0.0000 C   0  0
    2.4204    2.7216    0.0000 C   0  0
    1.4860    3.8893    0.0000 C   0  0
    2.0325    5.2862    0.0000 O   0  0
    3.5155    5.5114    0.0000 C   0  0
    4.0620    6.9083    0.0000 O   0  0
    4.4520    4.3396    0.0000 C   0  0
    3.9056    2.9427    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  1
 12 14  1  1
 11 15  1  6
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  1
 18 24  1  1
  7 25  1  1
  6 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <name>
CCI_2022

> <id>
32560

> <plate>
HYCPK24641

> <well>
N5

> <supplier_cmpd_name>
Cinobufagin

> <ctcr_id>
11480

> <supplier_cmpd_id>
HY-N0421

> <smiles>
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@]42[C@@H]1O4)CC[C@H]1[C@@]3(CC[C@@H](C1)O)C)C)c1coc(=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cinobufagin,470-37-1,470371,Cinobufagine,Cino-bufagin,UNII-T9PSN4R8IR,UNIIT9PSN4R8IR,T9PSN4R8IR,CHEBI:80805,C26H34O6,NSC90325,MFCD00056825,"NSC 90325",SCHEMBL642990,CHEMBL250785,AMY40639,HY-N0421,HYN
0421,ZINC4215351,8074AH,NSC-90325,s3224,CCG-208337,CCG208337,CS-3697,CS3697,C3460,N1154,C16,T3432}

> <pdid>
PD011959

> <targets>
{Na+/K+-ATPase,Apoptosis,Autophagy}

> <classes>
{Membrane transporter/Ion channel,Apoptosis,Autophagy}

> <pubchem_cids>
{11969542}

$$$$
CCI_2022
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
   -0.5322    1.2812    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  1  0  0  0
   -3.1340   -1.6754    0.0000 C   0  0  1  0  0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  2  0  0  0
   -1.8331   -3.9027    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0  1  0  0  0
   -1.8331   -5.4027    0.0000 O   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -6.9931   -3.9273    0.0000 O   0  0
   -3.1340    0.0394    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    2.1287   -1.3994    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.5554    2.4435    0.0000 C   0  0  1  0  0  0
    3.6345    1.4548    0.0000 O   0  0
    4.9133    2.2389    0.0000 C   0  0  2  0  0  0
    4.5627    3.6973    0.0000 C   0  0
    3.0673    3.8146    0.0000 C   0  0
    6.2976    1.6659    0.0000 C   0  0
    7.4871    2.5798    0.0000 C   0  0
    7.6839    1.0929    0.0000 C   0  0
    6.4948    0.1789    0.0000 O   0  0
    1.5218    3.5305    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11  6  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14  1  1  0
 14  5  1  0
 12 15  1  6
 10 16  1  0
 10 17  1  0
  9 18  1  1
  6 19  1  0
 19  5  1  0
 20  2  1  1
 20 21  1  0
 21 22  1  0
 22  1  1  0
 21 23  1  6
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 26 29  1  6
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24 33  1  1
  2 34  1  1
  1 35  1  6
M  END
> <name>
CCI_2022

> <id>
32561

> <plate>
HYCPK24638

> <well>
D7

> <supplier_cmpd_name>
Cycloastragenol

> <ctcr_id>
11600

> <supplier_cmpd_id>
HY-N0424

> <smiles>
[C@]12([C@](CC[C@@]34[C@]5(CC[C@@H](C([C@@H]5[C@H](C[C@@H]13)O)(C)C)O)C4)([C@H]([C@@H](C2)O)[C@]1(O[C@H](CC1)C(C)(C)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3333,Cycloastragenol}

> <pdid>
PD039488

> <targets>
{Telomerase}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{132399067}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.5898   -2.1560    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -0.2015    3.2154    0.0000 C   0  0
    1.2318    2.7732    0.0000 C   0  0
   -0.5788    4.6671    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.6719    0.7452    0.0000 C   0  0
   -2.0841   -1.8307    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15  4  1  0
 13 16  1  0
 13 17  1  0
M  END
> <name>
CCI_2022

> <id>
32562

> <plate>
HYCPK24634

> <well>
H16

> <supplier_cmpd_name>
Alismoxide

> <ctcr_id>
13419

> <supplier_cmpd_id>
HY-N0426

> <smiles>
CC(C)C1=CC2C(CCC2(C)O)C(CC1)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0688316,FT0688316,T6S2247,Alismoxide}

> <pdid>
PD086974

> <targets>
{Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{71773128}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  3  1  0
 18 14  2  0
M  END
> <name>
CCI_2022

> <id>
32563

> <plate>
HYCPK24640

> <well>
J21

> <supplier_cmpd_name>
Pimpinellin

> <ctcr_id>
5210

> <supplier_cmpd_id>
HY-N0438

> <smiles>
COc1c(OC)c2C=CC(=O)Oc2c3ccoc13

> <pd_targets>
{ALDH1A1,ALOX15,CYP3A4,KDM4E,POLB,HPGD,CYP1B1,CYP1A1,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4","Epigenetic regulator",Eraser,"Lysine demethylase","Cytochrome P450 family 1","Jum
onji domain-containing","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Cytochrome P450 1B1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP3 family","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of D
PA-derived SPMs","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPM
s","DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate t
ype","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Endogenous sterols",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{131-12-4,131124,"5,6-Dimethoxy-2H-furo(2,3-H)chromen-2-one","5,6Dimethoxy2Hfuro(2,3H)chromen2one","5,6-dimethoxyfuro(2,3-h)chromen-2-one","5,6dimethoxyfuro(2,3h)chromen2one","CCRIS 4344",UNII-D419UK1
B4L,UNIID419UK1B4L,CHEBI:8213,D419UK1B4L,"2H-Furo(2,3-h)-1-benzopyran-2-one, 5,6-dimethoxy-","2HFuro(2,3h)1benzopyran2one, 5,6dimethoxy",Pimpinecilin,Pimpinelline,5,6-dime,6dime,300013,PIMPINELLIN}

> <pdid>
PD002053

> <targets>
{Apoptosis}

> <classes>
{GABA receptor antagonist,phototoxin,Apoptosis}

> <pubchem_cids>
{4825}

$$$$
CCI_2022
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
    3.8973    3.7504    0.0000 C   0  0  2  0  0  0
    2.5983    3.0004    0.0000 C   0  0  2  0  0  0
    1.2993    3.7504    0.0000 C   0  0  1  0  0  0
    1.2992    5.2504    0.0000 C   0  0  1  0  0  0
    2.5983    6.0004    0.0000 C   0  0  1  0  0  0
    3.8973    5.2504    0.0000 C   0  0
    2.5983    7.5004    0.0000 O   0  0
    0.0002    6.0004    0.0000 O   0  0
    1.3357    2.2704    0.0000 C   0  0
    0.0755    1.4568    0.0000 O   0  0
    0.0190    4.5320    0.0000 C   0  0
    2.5983    1.5004    0.0000 C   0  0
    3.8973    0.7504    0.0000 C   0  0
    5.1964    1.5004    0.0000 C   0  0  2  0  0  0
    5.1964    3.0004    0.0000 C   0  0  2  0  0  0
    6.4954    3.7504    0.0000 C   0  0
    7.7945    3.0004    0.0000 C   0  0
    7.7945    1.5004    0.0000 C   0  0
    6.4954    0.7504    0.0000 C   0  0  1  0  0  0
    6.4954   -0.7496    0.0000 C   0  0
    7.7945   -1.4996    0.0000 C   0  0
    9.0935   -0.7496    0.0000 C   0  0  2  0  0  0
    9.0935    0.7504    0.0000 C   0  0  1  0  0  0
   10.3925    1.5005    0.0000 C   0  0  2  0  0  0
   11.6916    0.7505    0.0000 C   0  0  1  0  0  0
   11.6916   -0.7495    0.0000 C   0  0
   10.3926   -1.4995    0.0000 C   0  0
   12.9906    1.5005    0.0000 C   0  0
   10.3925    3.0005    0.0000 C   0  0
    7.7938    0.0009    0.0000 C   0  0
    7.7942    1.5009    0.0000 O   0  0
    6.4935   -0.7487    0.0000 O   0  0
    6.4916   -2.2496    0.0000 C   0  0  1  0  0  0
    7.7882   -3.0039    0.0000 C   0  0  1  0  0  0
    7.7832   -4.5039    0.0000 C   0  0  2  0  0  0
    6.4817   -5.2496    0.0000 C   0  0  1  0  0  0
    5.1852   -4.4954    0.0000 C   0  0  2  0  0  0
    5.1901   -2.9954    0.0000 O   0  0
    3.8845   -5.2442    0.0000 C   0  0
    3.8817   -6.7450    0.0000 O   0  0
    2.5810   -7.4938    0.0000 C   0  0  1  0  0  0
    2.5760   -8.9938    0.0000 C   0  0  1  0  0  0
    1.2745   -9.7395    0.0000 C   0  0  2  0  0  0
   -0.0221   -8.9853    0.0000 C   0  0  1  0  0  0
   -0.0172   -7.4853    0.0000 C   0  0  2  0  0  0
    1.2843   -6.7396    0.0000 O   0  0
   -1.3160   -6.7333    0.0000 C   0  0
   -2.6165   -7.4809    0.0000 O   0  0
   -1.3228   -9.7341    0.0000 O   0  0
   -1.3255  -11.2349    0.0000 C   0  0  1  0  0  0
   -2.6244  -11.9853    0.0000 C   0  0  1  0  0  0
   -2.6242  -13.4853    0.0000 C   0  0  1  0  0  0
   -1.3250  -14.2350    0.0000 C   0  0  2  0  0  0
   -0.0261  -13.4848    0.0000 C   0  0  1  0  0  0
   -0.0264  -11.9848    0.0000 O   0  0
    1.2731  -14.2346    0.0000 C   0  0
   -1.3247  -15.7350    0.0000 O   0  0
   -3.9231  -14.2355    0.0000 O   0  0
   -3.9236  -11.2356    0.0000 O   0  0
    1.2696  -11.2395    0.0000 O   0  0
    3.8725   -9.7481    0.0000 O   0  0
    6.4768   -6.7496    0.0000 O   0  0
    9.0798   -5.2582    0.0000 O   0  0
    9.0897   -2.2583    0.0000 O   0  0
    5.1964    0.0004    0.0000 C   0  0
    6.4954    2.2504    0.0000 C   0  0
    5.1964    4.5004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  6
  3  9  1  0
  9 10  1  0
  3 11  1  1
  2 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  6
 24 29  1  1
 22 30  1  1
 30 31  2  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 37 39  1  1
 39 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 45 47  1  1
 47 48  1  0
 44 49  1  6
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  1
 53 57  1  6
 52 58  1  1
 51 59  1  1
 43 60  1  1
 42 61  1  6
 36 62  1  6
 35 63  1  1
 34 64  1  6
 19 65  1  6
 14 66  1  1
  1 67  1  1
M  END
> <name>
CCI_2022

> <id>
32564

> <plate>
HYCPK24642

> <well>
N17

> <supplier_cmpd_name>
Asiaticoside

> <ctcr_id>
11720

> <supplier_cmpd_id>
HY-N0439

> <smiles>
[C@]12([C@H]([C@@]([C@@H]([C@@H](C1)O)O)(CO)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@
@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{T3025,Asiaticoside}

> <pdid>
PD000690

> <targets>
{p38 MAPK,TGF¦Â1,Apoptosis,Endogenous Metabolite,Reactive Oxygen Species,TGF-beta/Smad}

> <classes>
{MAPK,Stem Cells,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{133640195}

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5883    3.2495    0.0000 C   0  0
    2.6977    1.7535    0.0000 N   0  0
    3.8345    1.0791    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0
    2.1581   -1.7535    0.0000 C   0  0
    0.6359   -0.7900    0.0000 C   0  0
    1.2718    0.5973    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
    0.0578    1.2718    0.0000 C   0  0
    0.9343    2.4890    0.0000 O   0  0
    0.8286    0.3661    0.0000 N   0  0
    2.7362   -0.4625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 14 15  1  0
 15  4  1  0
M  END
> <name>
CCI_2022

> <id>
32565

> <plate>
HYCPK24641

> <well>
I16

> <supplier_cmpd_name>
N-Methylcytisine

> <ctcr_id>
12870

> <supplier_cmpd_id>
HY-N0443

> <smiles>
CN1CC2CC(C1)C3=CC=CC(=O)N3C2

> <pd_targets>
{CHRNA4,CHRNB2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLCYTISIN,N-Methylcytisine,NMethylcytisine,Caulophylline,Caulophyllin,"CYTISINE, 3-METHYL-","CYTISINE, 3METHYL",63699-79-6,63699796,12-Methylcytisine,12Methylcytisine,486-86-2,486862,NSC34656,CHE
MBL66191,CHEBI:3474,"CYTISINE, 12-METHYL-","CYTISINE, 12METHYL","Cytisine, 3-methyl","Cytisine, 3methyl",SCHEMBL10105087,BDBM50474187,NSC-34656,AKOS030541865,NCI60,T5S0994}

> <pdid>
PD087713

> <targets>
{Others,nAChR}

> <classes>
{Others,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{234566}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  1
M  END
> <name>
CCI_2022

> <id>
32566

> <plate>
HYCPK24635

> <well>
D22

> <supplier_cmpd_name>
Hyperoside

> <ctcr_id>
2361

> <supplier_cmpd_id>
HY-N0452

> <smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Hyperoside,482-36-0,482360,Hyperin,Hyperosid,"Quercetin 3-galactoside","Quercetin 3galactoside",Hyperozide,Quercetin-3-O-galactoside,Quercetin3Ogalactoside,Quercetin-3-galactoside,Quercetin3galactosi
de,Hyperasid,Jyperin,"Quercetin 3-O-beta-D-galactopyranoside","Quercetin 3ObetaDgalactopyranoside","Quercetin 3-D-galactoside","Quercetin 3Dgalactoside",UNII-8O1CR18L82,UNII8O1CR18L82,"Quercetin 3-bet
","Quercetin 3bet",T2844,T5S0754,T4902,SAM001246776,Isoquercitrin,ISOQUERCITRIN,CPD000466394}

> <pdid>
PD002964

> <targets>
{Fungal,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5281643}

$$$$
CCI_2022
  SciTegic11012413012D

 38 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0001    0.0000 O   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 O   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.0001   -7.5000    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32  2  1  0
 32 33  2  0
 33  6  1  0
 33 34  1  0
 34 35  2  0
 35  9  1  0
 35 15  1  0
 34 36  1  0
 36 37  1  0
 37 25  1  0
 37 31  2  0
 36 38  2  0
 38 16  1  0
 38 22  1  0
M  END
> <name>
CCI_2022

> <id>
32567

> <plate>
HYCPK24644

> <well>
L4

> <supplier_cmpd_name>
Hypericin

> <ctcr_id>
4979

> <supplier_cmpd_id>
HY-N0453

> <smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56

> <pd_targets>
{THRB,FFP,GLR1,RECQL,MAPT,POL,CYP3A4,IMPA1,ATG4B,ALDH1A1,TXNRD2,CBS,DRD3,ALOX12,HPGD,BLM,FTL,CRHR1,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Nuclear receptor",Transferase,Oxidoreductase,Hydrolase,"Cytochrome P450","Fa
mily A G protein-coupled receptor",Protease,"Family B G protein-coupled receptor",Reader,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cy
steine protease","Peptide receptor (family B GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Monoamine receptor","Cysteine protease CA clan","Corticotrop
in releasing factor receptor","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","Dopamine receptor","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Inositol phosphate turnover","Peptidases and proteinases","Hydrogen sulphide synthesis","G protein-coupled receptors","Eicosanoid turn
over","1A. Thyroid hormone receptors","CYP3 family","Inositol monophosphatase","CA: Cysteine (C) Peptidases","Dopamine receptors",Lipoxygenases,"Prostaglandin synthases","Corticotropin-releasing facto
r receptors","C54: Aut2 peptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Neuronal System",Metabolism,Autophagy,"Cellular responses to external stimuli","Signal Transduction","DNA Repair","Vesicle-mediated transport",Disease,"Post-translational pr
otein modification","Transmission across Chemical Synapses","Metabolism of lipids","Inositol phosphate metabolism",Macroautophagy,"Biological oxidations","Cellular responses to stress","Metabolism of 
amino acids and derivatives","Signaling by GPCR","DNA Double-Strand Break Repair","Membrane Trafficking","Infectious disease",SUMOylation,"Neurotransmitter receptors and postsynaptic signal transmissi
on","Biosynthesis of specialized proresolving mediators (SPMs)","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionalization of compounds","Detoxification of Reactive Oxygen Species","S
elenoamino acid metabolism","GPCR ligand binding","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania infection","SUMO E3 ligases SUMOylate target proteins","Activation of NMD
A receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of
 DPA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","SUMOylation of intrace
llular receptors","Post NMDA receptor activation events","Biosynthesis of maresins","Amine ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","HDR through Hom
ologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Dopamine receptors","Bi
osynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand ex
change"}

> <broad_targets>
{}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{EI-226,Hypericin}

> <pdid>
PD071021

> <targets>
{PKC,Apoptosis,"Influenza Virus"}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{5281051}

$$$$
CCI_2022
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
   -3.2220    0.7964    0.0000 C   0  0  2  0  0  0
   -2.0273    0.0905    0.0000 C   0  0  2  0  0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -4.3986   -1.2490    0.0000 C   0  0  2  0  0  0
   -5.5751   -1.9187    0.0000 C   0  0  1  0  0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -5.5751    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  1  0  0  0
   -4.3986    1.5905    0.0000 C   0  0
   -7.0386   -2.1390    0.0000 C   0  0
   -7.9437   -0.9428    0.0000 O   0  0
   -7.6228   -3.5215    0.0000 O   0  0
   -9.1120   -3.7077    0.0000 C   0  0  1  0  0  0
   -9.6979   -5.0886    0.0000 C   0  0  1  0  0  0
  -11.1867   -5.2718    0.0000 C   0  0  2  0  0  0
  -12.0897   -4.0740    0.0000 C   0  0  1  0  0  0
  -11.5039   -2.6931    0.0000 C   0  0  2  0  0  0
  -10.0151   -2.5100    0.0000 O   0  0
  -12.4099   -1.4966    0.0000 C   0  0
  -13.8984   -1.6819    0.0000 O   0  0
  -13.5785   -4.2572    0.0000 O   0  0
  -11.7725   -6.6527    0.0000 O   0  0
   -8.7949   -6.2864    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  2  0  0  0
   -2.0273    2.8238    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -0.8507    0.7964    0.0000 C   0  0
    0.6009    1.7055    0.0000 O   0  0
    1.6995    2.7280    0.0000 C   0  0  1  0  0  0
    3.1338    2.2883    0.0000 C   0  0  1  0  0  0
    4.2317    3.3104    0.0000 C   0  0  2  0  0  0
    3.8954    4.7722    0.0000 C   0  0  1  0  0  0
    2.4613    5.2120    0.0000 C   0  0  2  0  0  0
    1.3635    4.1899    0.0000 O   0  0
    2.1279    6.6753    0.0000 C   0  0
    3.2272    7.6958    0.0000 O   0  0
    4.9933    5.7943    0.0000 O   0  0
    5.7307    3.3846    0.0000 O   0  0
    6.4167    4.7195    0.0000 C   0  0  1  0  0  0
    7.9148    4.7959    0.0000 C   0  0  1  0  0  0
    8.5977    6.1314    0.0000 C   0  0  2  0  0  0
    7.7826    7.3906    0.0000 C   0  0  1  0  0  0
    6.2846    7.3143    0.0000 C   0  0  2  0  0  0
    5.6016    5.9788    0.0000 O   0  0
    5.4716    8.5759    0.0000 C   0  0
    6.1565    9.9104    0.0000 O   0  0
    8.4656    8.7261    0.0000 O   0  0
   10.0958    6.2077    0.0000 O   0  0
    8.7299    3.5367    0.0000 O   0  0
    3.4673    0.8250    0.0000 O   0  0
    4.9010    0.3813    0.0000 C   0  0  1  0  0  0
    5.2365   -1.0808    0.0000 C   0  0  1  0  0  0
    6.6703   -1.5213    0.0000 C   0  0  2  0  0  0
    7.7688   -0.4999    0.0000 C   0  0  1  0  0  0
    7.4334    0.9621    0.0000 C   0  0  2  0  0  0
    5.9996    1.4027    0.0000 O   0  0
    8.5346    1.9819    0.0000 C   0  0
    9.9678    1.5393    0.0000 O   0  0
    9.2027   -0.9405    0.0000 O   0  0
    7.0057   -2.9834    0.0000 O   0  0
    4.1381   -2.1023    0.0000 O   0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 10  5  1  0
 10 11  1  6
  6 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  1
 21 22  1  0
 18 23  1  6
 17 24  1  1
 16 25  1  6
  6 26  1  1
  2 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  1 32  1  6
 30 33  1  0
 33  2  1  0
 30 34  1  6
 35 34  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  6
 41 42  1  0
 38 43  1  1
 37 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  6
 51 52  1  0
 48 53  1  1
 47 54  1  6
 46 55  1  1
 36 56  1  1
 57 56  1  6
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 61 63  1  6
 63 64  1  0
 60 65  1  1
 59 66  1  6
 58 67  1  1
M  END
> <name>
CCI_2022

> <id>
32568

> <plate>
HYCPK24633

> <well>
H9

> <supplier_cmpd_name>
Rebaudioside A

> <ctcr_id>
13317

> <supplier_cmpd_id>
HY-N0466

> <smiles>
[C@@H]12[C@]3(CC[C@@H]4[C@@](CCC[C@@]14C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CC(=C)[C@](CC2)(C3)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rebaudioside A",58543-16-1,58543161,Rebaudioside-A,RebaudiosideA,"Stevioside A3",Truvia,"Sweetener 4G-S","Sweetener 4GS",Reb-A,RebA,UNII-B3FUD0528F,UNIIB3FUD0528F,B3FUD0528F,"Stevia Powder",Q6340863
5,Sooolite!-Pure,Sooolite!Pure,"Reb A",REBAUDIOSIDEA,"Reb-A 97","RebA 97",Rebiana,Stevia,"Rebaudiana a","Pure Via",Chrysanta,T3235}

> <pdid>
PD000471

> <targets>
{Others,Endogenous Metabolite,Glucosidase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6918840}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0  2  0  0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0  1  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0  2  0  0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  6  5  1  6
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32569

> <plate>
HYCPK24637

> <well>
E15

> <supplier_cmpd_name>
L-Hyoscyamine

> <ctcr_id>
4679

> <supplier_cmpd_id>
HY-N0471

> <smiles>
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3

> <pd_targets>
{CFTR,CHRM3,CHRM2,GPM3,CHRM4,CHRM1,CHRM5,MAPT,ACHE,ADRA2A,NACHRALPHA5,ADRA1D,HTR2C,SLC22A1,GLRA1,AMPC,LMNA,KDM4E,BLM,POLB}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Other ion channel","Family A G protein-coupled receptor","Chloride channel","Small molecule receptor (family A GPCR)","Cystic fibrosis transmembrane conductance reg
ulator","Monoamine receptor","Acetylcholine receptor","Other cytosolic protein",Enzyme,Transporter,Hydrolase,"Ligand-gated ion channel","Electrochemical transporter","Nicotinic acetylcholine receptor"
,"SLC superfamily of solute carriers","Glycine receptor","SLC22 family of organic cation and anion transporters","Adrenergic receptor","Serotonin receptor","Other nuclear protein","Epigenetic regulato
r",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other ion channels","G protein-coupled receptors","Chloride channels","Acetylcholine receptors (muscarinic)",CFTR,Enzymes,Transporters,"Acetylcholine turnover","SLC superfam
ily of solute carriers","Ligand-gated ion channels",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC22 family of organic cation and anion transporters","Glycine receptors","Organic cation transporte
rs (OCT)","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Autophagy,"Signal Transduction",Macroautophagy,"Signaling by GPCR","Selective autophagy","GPCR ligand binding",Aggrephagy,"Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Musc
arinic acetylcholine receptors","Neuronal System",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Metabolism of lipids","SLC-mediated transmembrane transport","Neuro
transmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Activation of NMDA receptors and pos
tsynaptic events","Glycerophospholipid biosynthesis","Organic cation/anion/zwitterion transport","Post NMDA receptor activation events","Synthesis of PC","Organic cation transport","Activation of AMPK
 downstream of NMDARs",Adrenoceptors,"Serotonin receptors","Cell Cycle","DNA Repair",Mitotic,"DNA Double-Strand Break Repair","Base Excision Repair","M Phase","Homology Directed Repair","Resolution of
 Abasic Sites (AP sites)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand E
xchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW23,hyoscyamine,L-Hyoscyamine,LHyoscyamine,Daturine,(-)-Hyoscyamine,()Hyoscyamine,101-31-5,101315,Duboisine,"L-Tropine tropate","LTropine tropate",(S)-Atropine,(S)Atropine,(-)-Atropine,()Atropine
,l-Atropine,lAtropine,(S)-(-)-Hyoscyamine,(S)()Hyoscyamine,"Hyoscyamine (L)",UNII-PX44XO846X,UNIIPX44XO846X,ENDO-ATROPINE,ENDOATROPINE,"Tropine, (-)-tropate","Tropine, ()tropate",Cystospaz,PX44XO846X,
1-Hyo,1Hyo,T0962,T0375,Prestw-233,Atropine}

> <pdid>
PD002296

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{154417}

$$$$
CCI_2022
  SciTegic11012413012D

 44 49  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 N   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.8799   -4.3364    0.0000 C   0  0
   -9.3717   -4.1796    0.0000 C   0  0
  -10.2563   -5.3920    0.0000 O   0  0
  -11.7479   -5.2330    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2494    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 C   0  0
    9.0967    0.7402    0.0000 O   0  0
    9.0945   -0.7598    0.0000 C   0  0
    7.7985    2.9933    0.0000 C   0  0
    9.0967    3.7463    0.0000 O   0  0
    9.0946    5.2463    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    6.4964    5.2441    0.0000 O   0  0
    5.1963    5.9923    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 14  1  0
 12 22  1  0
 22  8  1  0
 22 23  1  6
 24 23  1  1
 24  6  1  0
 24 25  1  0
 25  3  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 28 29  1  0
  4 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 33  1  0
M  END
> <name>
CCI_2022

> <id>
32570

> <plate>
HYCPK24644

> <well>
E17

> <supplier_cmpd_name>
Reserpine

> <ctcr_id>
854

> <supplier_cmpd_id>
HY-N0480

> <smiles>
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6

> <pd_targets>
{ABCB1,SLC18A2,NORA,KDM4E,HSD17B10,ALDH1A1,PMP22,MAPK1,NPSR1,TSHR,NFO,CASP1,LMNA,KMT2A,MEN1,CHRM1,POLB,SLC18A1,ALOX15,GMNN,NS1,LEF,THPO,HBB,ABCB11,SCN1A,SCN2A,SCN3A,L3MBTL1,BLM,ABCG2,MAPT,CYP3A4,CASP7
,ABCB1B,ABCB1A,ABCC2,OPRM1,ALD}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Epigenetic regulator",Enzyme,"Membrane receptor","Other nuclear protein","Secreted protein","Ion channel","Other cytosolic protein","Primary active transporter","E
lectrochemical transporter",Eraser,Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase,Protease,Reader,"Voltage-gated ion channel","Cytochrome P450","ATP-binding cassette","SLC super
family of solute carriers","Lysine demethylase","Protein Kinase","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"Small molecule receptor (family A GPCR)","Metallo protease","Voltag
e-gated sodium channel","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","ABCB subfamily","SLC18 family of vesicular amine transporters","Jumonji domain-containing","CMGC protein ki
nase group","Short peptide receptor (family A GPCR)","Glycohormone receptor","Cysteine protease CD clan","Monoamine receptor","Metallo protease MAE clan","MBT domain","ABCG subfamily","Cytochrome P450
 family 3A","ABCC subfamily","CMGC protein kinase MAPK family","Neuropeptide receptor","Cysteine protease C14 family","Acetylcholine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Opio
id receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Pepti
dases and proteinases","Eicosanoid turnover","Cytochrome P450","ABCB subfamily","SLC18 family of vesicular amine transporters","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK fa
milies","Neuropeptide S receptor","Glycoprotein hormone receptors","CD: Cysteine (C) Peptidases","Acetylcholine receptors (muscarinic)",Lipoxygenases,"ABCG subfamily","CYP3 family","ABCC subfamily","O
pioid receptors","Mitogen-activated protein kinases (MAP kinases)","C14: Caspase","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Developmental Biology","Immune System",Disease,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","DNA Repair","Transport of small molecules",Hemostasi
s,"Programmed Cell Death","Abacavir transport and metabolism","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Biological oxidations","Nervous system development","
Innate Immune System","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Signaling by GPCR","Base Excision Repair","SLC-mediated transmembrane transport","Metabolism of lipids","Platelet 
activation","signaling and aggregation","DNA Double-Strand Break Repair",Apoptosis,"Disorders of transmembrane transporters","Abacavir transmembrane transport","Neurotransmitter release cycle","Branch
ed-chain amino acid catabolism","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Leishmania infection","Generi
c Transcription Pathway","M Phase","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of specializ
ed proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Neutrophil degranulation","Metabolism of ster
oids","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway for Apoptosis","ABC transporter disorders","GPCR downstream signalling","Dopamine 
Neurotransmitter Release Cycle","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Class A/1 (Rhodopsin-like receptors)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Na+/Cl- dependent neurotransmitter transporters","Biosynthesis of DPA-derived S
PMs","G1/S Transition","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA re
ceptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Defective ABCC2 causes DJS","G alpha (i) signalling events","MyD88 cascade initiated on plasma
 membrane","Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Amine ligand-binding receptors","PCNA-Dependent L
ong Patch Base Excision Repair","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative complex","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","HDR through Homologous
 Recombination (HRR)","Post NMDA receptor activation events","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","Opioid Signalling","MAP kinase activation","ADORA2B mediated anti-in
flammatory cytokines production","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-deriv
ed protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Activity through Methylation","Homologous DNA Pairing and Strand Exchange","Acti
vation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Activation of caspases through apoptosome-mediated cleavage","G-protein activation","MAPK targets/ Nuclear events mediated by 
MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC18A1,SLC18A2}

> <broad_moa>
{"vesicular monoamine transporter inhibitor"}

> <synonyms>
{reserpine,50-55-5,50555,Serpalan,Serpasil,Serpivite,Apoplon,Hypersil,Alserin,Elserpine,Hiserpia,Raunervil,Raupasil,Rausedil,Rausedyl,Rauwasedin,Reserpin,Serpanray,Resine,Rivasin,Sandril,Serpate,(-)-R
eserpine,()Reserpine,Rau-Sed,RauSed,Ascoserpina,Austrapine,Bioserpine,E,T0791,1500526,Prestw-875,Reserpine,RESERPINE}

> <pdid>
PD001766

> <targets>
{Autophagy,Monoamine Transporter}

> <classes>
{antihypertensive,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5770}

$$$$
CCI_2022
  SciTegic11012413012D

 55 58  0  0  1  0            999 V2000
  -11.5996   17.2946    0.0000 C   0  0
  -10.3047   16.5375    0.0000 O   0  0
  -10.3119   15.0367    0.0000 C   0  0
  -11.6161   14.2957    0.0000 C   0  0
  -11.6265   12.7957    0.0000 C   0  0
  -12.9307   12.0547    0.0000 C   0  0
  -12.9411   10.5548    0.0000 C   0  0
  -11.6472    9.7958    0.0000 N   0  0
  -11.6576    8.2958    0.0000 C   0  0
  -10.3430   10.5368    0.0000 C   0  0  2  0  0  0
   -9.0501    9.7748    0.0000 C   0  0
   -9.0626    8.2740    0.0000 C   0  0
  -10.3663    7.5321    0.0000 C   0  0
  -10.3757    6.0321    0.0000 C   0  0
   -9.0814    5.2740    0.0000 C   0  0
   -9.0909    3.7740    0.0000 O   0  0
   -7.7777    6.0158    0.0000 C   0  0
   -6.4811    5.2598    0.0000 O   0  0
   -5.1777    6.0039    0.0000 C   0  0
   -3.8838    5.2450    0.0000 C   0  0
   -2.5796    5.9860    0.0000 C   0  0
   -1.2858    5.2270    0.0000 C   0  0  1  0  0  0
   -1.2992    3.7263    0.0000 C   0  0
   -2.6052    2.9867    0.0000 C   0  0
   -2.6208    1.4867    0.0000 C   0  0
   -3.9276    0.7502    0.0000 C   0  0
   -5.2188    1.5137    0.0000 C   0  0
   -6.5255    0.7772    0.0000 O   0  0
   -5.2032    3.0136    0.0000 C   0  0
   -3.8965    3.7501    0.0000 C   0  0
    0.0184    5.9681    0.0000 N   0  0
    1.3122    5.2091    0.0000 C   0  0
    0.0287    7.4680    0.0000 C   0  0
   -1.2651    8.2270    0.0000 C   0  0
   -2.5693    7.4860    0.0000 C   0  0
   -3.8631    8.2449    0.0000 C   0  0
   -5.1673    7.5039    0.0000 C   0  0
   -6.4602    8.2660    0.0000 O   0  0
   -6.4477    9.7659    0.0000 C   0  0
   -7.7683    7.5157    0.0000 C   0  0
  -10.3327   12.0368    0.0000 C   0  0
   -9.0285   12.7778    0.0000 C   0  0
   -9.0181   14.2777    0.0000 C   0  0
   -7.7117   15.0165    0.0000 O   0  0
   -6.4189   14.2557    0.0000 C   0  0
    7.6990    4.5087    0.0000 O   0  0
    7.6990    3.0087    0.0000 Cl  0  0
    6.3997    2.2591    0.0000 O   0  0
    8.9983    2.2591    0.0000 O   0  0
    7.6990    1.5087    0.0000 O   0  0
   12.7990    4.5087    0.0000 O   0  0
   12.7990    3.0087    0.0000 Cl  0  0
   11.4997    2.2591    0.0000 O   0  0
   14.0983    2.2591    0.0000 O   0  0
   12.7990    1.5087    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 22 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 21  2  0
 35 36  1  0
 36 37  2  0
 37 19  1  0
 37 38  1  0
 38 39  1  0
 17 40  2  0
 40 12  1  0
 10 41  1  0
 41  5  2  0
 41 42  1  0
 42 43  2  0
 43  3  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  2  0
 51 52  1  0
 52 53  2  0
 52 54  2  0
 52 55  2  0
M  END
> <name>
CCI_2022

> <id>
32571

> <plate>
HYCPK24641

> <well>
L7

> <supplier_cmpd_name>
Liensinine (Diperchlorate)

> <ctcr_id>
16129

> <supplier_cmpd_id>
HY-N0485

> <smiles>
COc1cc2CCN(C)[C@H](Cc3ccc(O)c(Oc4cc5[C@@H](Cc6ccc(O)cc6)N(C)CCc5cc4OC)c3)c2cc1OC.OCl(=O)(=O)=O.OCl(=O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0485,"Liensinine (Diperchlorate)","Liensinine (Diperchlorate)"}

> <pdid>
PD088043

> <targets>
{Autophagy,Mitophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 65 72  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0  2  0  0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1244   -3.0533    0.0000 C   0  0
    2.8460   -4.3683    0.0000 O   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 37 34  1  1
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 53  1  6
 54 28  1  0
 54 37  1  0
 54 55  1  0
 55 45  1  0
 55 51  1  6
 38 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
  8 60  1  0
 60  3  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 62 65  2  0
M  END
> <name>
CCI_2022

> <id>
32572

> <plate>
HYCPK24642

> <well>
L21

> <supplier_cmpd_name>
Vincristine (sulfate)

> <ctcr_id>
4962

> <supplier_cmpd_id>
HY-N0488

> <smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{NR5A1,NR0B1,TUBB5,TUBA4A,MAPT,HIF1A,RORC,GAA,LMNA,TUBB2B,TUBA1A,SLCO1B3,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,HTT,SLCO1B1,ABCC1,ALDH1A1,KMT2A,MEN1,BLM,NPSR1,NF
O,PMP22,NS1,GMNN,MTOR}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Other cytosolic protein",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Nuclear receptor",Hydrolase,"Electrochemical transporter","Pri
mary active transporter","Nuclear hormone receptor subfamily 5","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","ATP-binding cassette
","Nuclear hormone receptor subfamily 5 group A","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion transporting polypept
ides","ABCC subfamily","Nuclear hormone receptor subfamily 5 group A member 1","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 group F member 3","Epigenet
ic regulator","Membrane receptor",Oxidoreductase,Reader,"Family A G protein-coupled receptor",Protease,Kinase,Bromodomain,"Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","Short
 peptide receptor (family A GPCR)","Cysteine protease CA clan","Atypical protein kinase group","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Atypical pr
otein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors",Tubulins,"3.2.1.- Glycosidases","SLC superfamily of solute carriers","ATP-binding cassette transporter family","5A. 
Fushi tarazu F1-like receptors","0B. DAX-like receptors","1F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","ABCC subfamily","G protein-coupled receptors","Ki
nases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Disease,Metabolism,"Post-translational protein modification","RNA Po
lymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Diseases of metabolism","Metabolism of lipids",SUMOylation,"Generic Transcription Pathway","M
itotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Diseases of carbohydrate metabolism","M Phase","Metabolism of steroids","Fatty 
acid metabolism","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline
 hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcription
al Regulation by MECP2","Arachidonic acid metabolism","SUMOylation of intracellular receptors","Centrosome maturation","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell 
Migration","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Recycling of bile acids and salts","Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centros
omes","Initiation of Nuclear Envelope (NE) Reformation","DNA Repair","Developmental Biology","Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",
"Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Et
hanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Transcriptional Regulation by TP53","HDR thr
ough Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Regulation of TP53 Activity","Homologous DNA Pair
ing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Re
gulation of TP53 Degradation"}

> <broad_targets>
{TUBA4A,TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{"Vincristine sulfate",Oncovin,"Vincristine sulfate salt",2068-78-2,2068782,"Vincristine sulphate","Vincristine (sulfate)",UNII-T5IRO3534A,UNIIT5IRO3534A,C46H58N4O14S,Vincrex,Onkovin,Vincrisul,MLS0008
63277,T5IRO3534A,"VCR sulfate",Marqibo,SMR000058540,Lill,SAM001246570,CPD000058540}

> <pdid>
PD003310

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{5388992}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.6547   -7.2645    0.0000 O   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5505   -8.7881    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
CCI_2022

> <id>
32573

> <plate>
HYCPK24643

> <well>
O13

> <supplier_cmpd_name>
±-Lipoic Acid

> <ctcr_id>
16178

> <supplier_cmpd_id>
HY-N0492

> <smiles>
OC(=O)CCCCC1CCSS1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Thioctic acid","(±)-±-Lipoic acid","DL-±-Lipoic acid",HY-N0492,"±-Lipoic Acid","±-Lipoic Acid"}

> <pdid>
PD000794

> <targets>
{Apoptosis,Endogenous Metabolite,HIV,Mitochondrial Metabolism,NF-ºB}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 14 23  1  0
M  END
> <name>
CCI_2022

> <id>
32574

> <plate>
HYCPK24638

> <well>
I17

> <supplier_cmpd_name>
Pectolinarigenin

> <ctcr_id>
12911

> <supplier_cmpd_id>
HY-N0493

> <smiles>
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC)O

> <pd_targets>
{NFKB1,NFKB2,RELA,PYK,RORC,POLB,KMT2A,MEN1,NPC1,RAB9A,MAPT,MAPK14,OPRD1,KIT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Epigenetic regulator",Transporter,"Membrane receptor",Transferase,"Nuclear receptor",Reader,Hydrolase,Kinase,"Family A G protein-coupled recep
tor","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Short peptide re
ceptor (family A GPCR)","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Opioid receptor","Tyrosine protein kinase PDGFR family","CM
GC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Catalytic receptors","1F. Retinoic acid-related o
rphans","SLC65 NPC-type cholesterol transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Opioid receptors","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine 
kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","DNA Repair","Transport of small molecules","Signal Transduction","Neuronal System",Disease,"Innate Immune System","RNA Polymerase II Transcription",
"Base Excision Repair","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases","Transmission across Chemical Synapses","Signaling by GPCR","Diseases of signal transduction 
by growth factor receptors and second messengers","Toll-like Receptor Cascades","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Plasma lipoprotein clearance","Rho GTPase cycle
","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Signaling by KIT in disease","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","Res
olution of AP sites via the multiple-nucleotide patch replacement pathway","LDL clearance","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like recep
tors)","Drug resistance of KIT mutants","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","RHOBTB3 ATPa
se cycle","Post NMDA receptor activation events","Peptide ligand-binding receptors","Dasatinib-resistant KIT mutants","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activatio
n of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pectolinarigenin,520-12-7,520127,Pectolinaringenin,"5,7-Dihydroxy-4',6-dimethoxyflavone","5,7Dihydroxy4',6dimethoxyflavone",4'-Methylcapillarisin,4'Methylcapillarisin,"5,7-Dihydroxy-6-methoxy-2-(4-me
thoxyphenyl)-4-benzopyrone","5,7Dihydroxy6methoxy2(4methoxyphenyl)4benzopyrone",UNII-4U3UZ1K35N,UNII4U3UZ1K35N,"5,7-Dihydroxy-6,4'-dimethoxyflavone","5,7Dihydroxy6,4'dimethoxyflavone",5,7-dihydroxy-6-
met,7dihydroxy6met,T6S0413}

> <pdid>
PD086900

> <targets>
{Others,COX,Lipoxygenase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320438}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 17  7  1  0
 17 18  1  6
 18 19  2  0
  5 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24  3  1  0
 24 25  1  1
M  END
> <name>
CCI_2022

> <id>
32575

> <plate>
HYCPK24646

> <well>
C12

> <supplier_cmpd_name>
Gentiopicroside

> <ctcr_id>
5175

> <supplier_cmpd_id>
HY-N0494

> <smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GRIN2B}

> <broad_moa>
{"glutamate receptor downregulator"}

> <synonyms>
{Gentiopicroside,Gentiopicrin,20831-76-9,20831769,UNII-0WE09Z21RC,UNII0WE09Z21RC,0WE09Z21RC,CHEBI:5321,"Gentiopicroside, >=98 (HPLC)","Gentiopicrin,(S)",MLS002473254,SCHEMBL154304,CHEMBL508320,MEGxp0_
000872,MEGxp0000872,MEGxp0-000872,"MEGxp0 000872",POLYPROPYLENEGLYCOL4000,ACon1_001284,ACon1001284,ACon1-001284,"ACon1 001284",DTXSID40878043,HMS21,T2770,1504604,GENTIOPICROSIDE}

> <pdid>
PD039996

> <targets>
{Cytochrome P450,HCV}

> <classes>
{antimalarial,larvicide,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{88708}

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    6.3990    1.9369    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -5.5077    7.4665    0.0000 O   0  0
   -6.9995    7.6232    0.0000 C   0  0
   -7.6095    6.2529    0.0000 O   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 23  6  1  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
CCI_2022

> <id>
32576

> <plate>
HYCPK24645

> <well>
O15

> <supplier_cmpd_name>
Nitidine (chloride)

> <ctcr_id>
6268

> <supplier_cmpd_id>
HY-N0498

> <smiles>
[Cl-].COc1cc2c[n+](C)c3c4cc5OCOc5cc4ccc3c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Nitidine chloride",13063-04-2,13063042,"Nitidine (chloride)",NSC146397,UNII-XO8WQL69T8,UNIIXO8WQL69T8,XO8WQL69T8,"13063-04-2 (CHLORIDE)","13063042 (CHLORIDE)",Nitidinechloride,"NSC 146397",NSC-14639
7,Nitidine-Chloride,NitidineChloride,"Nitidine, chloride",angolinine,C21H18NO4.Cl,2,3-Dimethoxy-12-methyl-(1,3Dimethoxy12methyl(1,T5S0761,"WLN: T G6 D6 C665 EK SO UO THJ E1 IO1 JO1 &G"}

> <pdid>
PD027824

> <targets>
{Apoptosis,ERK,FAK,NF-ºB,p38 MAPK,Parasite,STAT,Topoisomerase}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,JAK/STAT Signaling,MAPK/ERK Pathway,NF-ºB,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{25659}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  2  0  0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0  1  0  0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  1  0
 18 29  1  0
 29  8  1  0
 29 13  1  6
M  END
> <name>
CCI_2022

> <id>
32577

> <plate>
HYCPK24641

> <well>
D7

> <supplier_cmpd_name>
Lovastatin

> <ctcr_id>
3349

> <supplier_cmpd_id>
HY-N0504

> <smiles>
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <pd_targets>
{ALOX15,HMGCR,HDAC6,FTL,HDAC1,RORC,ITGAL,NR1I2,ACAT,TGR,LMNA,TSHR,MAPT,AR,HDAC2,ABCB1,ICAM1,HIF1A,FFP,CYP3A4,BCHE,ITGB2,SMN1,ALD,ACHE,KDM4E,ABCB11,SLC6A2,TACR2,ADORA1,SLC6A3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor",Adhesion,"Other nuclear protein","Membrane receptor","Other cytosolic protein",Transporter,Oxidoreductase,Eraser,"Nuclear r
eceptor","Family A G protein-coupled receptor",Protease,"Primary active transporter",Transferase,"Cytochrome P450",Hydrolase,Reader,"Electrochemical transporter","Histone deacetylase","Nuclear hormone
 receptor subfamily 1","Peptide receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 3","Methyl-lysine/arginine binding p
rotein","Lysine demethylase","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","HDAC class IIb","HDAC class I","Nuclear hormone receptor subfamily 1 group F","Nuclear horm
one receptor subfamily 1 group I","Glycohormone receptor","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Cytochrome P450 family 3A","Tudor domain","Jumonj
i domain-containing","SLC06 neurotransmitter transporter family","Short peptide receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","SLC21/SLCO family of organic anion transporting po
lypeptides","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C
 member 4","Cytochrome P450 3A4","Neurokinin receptor","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Nuclear hormone receptors","Catalytic receptors","G protein-coupled receptors","A
TP-binding cassette transporter family","Cytochrome P450","Acetylcholine turnover","SLC superfamily of solute carriers",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","1F. Retinoic acid-related 
orphans",Integrins,"1I. Vitamin D receptor-like receptors","Glycoprotein hormone receptors","Steroid hormone receptors","ABCB subfamily","CYP3 family","1.14.11.- Histone demethylases","SLC6 neurotrans
mitter transporter family","Tachykinin receptors","Adenosine receptors","SLCO family of organic anion transporting polypeptides","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Vesicle-mediated transport",Disease,"Metabolism of proteins","Cell Cycle","Neuronal System","Immune System","Cellular responses to external stimuli","Met
abolism of RNA","Signal Transduction","Metabolism of lipids","RNA Polymerase II Transcription","Membrane Trafficking","Disorders of Developmental Biology","Post-translational protein modification",Mit
otic,"Infectious disease","Transmission across Chemical Synapses","Abacavir transport and metabolism","Cytokine Signaling in Immune system","Cellular responses to stress","Metabolism of non-coding RNA
","Disorders of transmembrane transporters","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Networ
k Vesicle Budding","Disorders of Nervous System Development",SUMOylation,"M Phase","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Abacavir transmembrane tran
sport","Interferon Signaling","Cellular response to hypoxia","Phospholipid metabolism","snRNP Assembly","SLC transporter disorders","GPCR ligand binding","Biosynthesis of DPA-derived SPMs","Regulation
 of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX2","Golgi Associated Vesicle Biogenesis","Pervasive developmental disorders","Transcriptional regulation by RUNX3","SU
MO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation b
y TP53","Interferon gamma signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Bile acid and bil
e salt metabolism","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DPAn
-3 SPMs","Activation of gene expression by SREBF (SREBP)","RUNX2 regulates bone development","Loss of function of MECP2 in Rett syndrome","RUNX3 Regulates Immune Response and Cell Migration","SUMOylat
ion of intracellular receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Regulation of TP53 Activity","Biosynthes
is of maresins","Synthesis of PC","Synthesis of bile acids and bile salts","Peptide ligand-binding receptors","Nucleotide-like (purinergic) receptors","Recycling of bile acids and salts","Biosynthesis
 of DPAn-3-derived protectins and resolvins","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammat
ory cytokines production","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Acetylation","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7a
lpha-hydroxycholesterol","Tachykinin receptors bind tachykinins","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HDAC2,HMGCR,ITGAL,NR1I2}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{DSSTox_RID_75788,DSSToxRID75788,DSSTox-RID-75788,"DSSTox RID 75788",lovastatin,DSSTox_GSID_20784,DSSToxGSID20784,DSSTox-GSID-20784,"DSSTox GSID 20784",Liposcler,"6 alpha-Methylcompactin","6 alphaMeth
ylcompactin",Rextat,"Monakolin K","Mevacor (TN)",CHEMBL503,"Lovastatin & Primycin","Lovastatin (USP/INN)",SR-05000001880,SR05000001880,"BRN 3631989","Mevinolin from Aspergillus sp.",CCRIS,T1207,100103
38,SAM002589963,1503977,Prestw-516,Lovastatin,CPD000673570,LOVASTATIN}

> <pdid>
PD003114

> <targets>
{Autophagy,Ferroptosis,HMG-CoA Reductase (HMGCR)}

> <classes>
{antihyperlipidemic,HMGCoA reductase inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{53232}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.3104   -0.4971    0.0000 O   0  0
   -5.7003    0.8733    0.0000 C   0  0
   -4.2086    0.7165    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.9002   -5.2508    0.0000 C   0  0
   -3.0350   -5.7524    0.0000 O   0  0
   -5.2003   -5.9990    0.0000 O   0  0
   -1.2959   -5.2508    0.0000 N   0  3
   -2.1611   -5.7523    0.0000 O   0  5
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
 19  7  1  0
 19 11  1  0
 12 20  1  0
 20 21  1  0
 20 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  2  0
M  CHG  2  23   1  24  -1
M  END
> <name>
CCI_2022

> <id>
32578

> <plate>
HYCPK24643

> <well>
G18

> <supplier_cmpd_name>
Aristolochic acid A

> <ctcr_id>
2809

> <supplier_cmpd_id>
HY-N0510

> <smiles>
COc1cccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O

> <pd_targets>
{KMT2A,MEN1,MAPT,ALDH1A1,CYP3A4,LEF,RORC,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor",Reader,Oxidoreductase,"Cytochrome P450",Protease,"Nuclear receptor",Bromodomain,"Cytochrome P450 family 3","Metallo prot
ease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Metallo protease M34 family",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","CYP3 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Gene expression (Transcription)","Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipids","Infectious disease","RNA Polymerase II T
ranscription","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actio
ns of bacterial toxins","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax to
xins","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMD
ARs","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Aristolochic acid","Aristolochic acid A","Aristolochic acid I",313-67-7,313677,Aristolochin,Tardolyt,"Aristolochic acid-I","Aristolochic acidI",ARISTOLOCHINE,"TR 1736",C17H11NO7,NSC11926,"8-Methoxy-
6-nitrophenanthro(3,4-d)(1,3)dioxole-5-carboxylic acid","8Methoxy6nitrophenanthro(3,4d)(1,3)dioxole5carboxylic acid",NSC-50413,NSC50413,UNII-9421,UNII9421,T2801,1502233,"NSC 11926
NSC 11926","Aristolochic Acid","ARISTOLOCHIC ACID"}

> <pdid>
PD011395

> <targets>
{NF-ºB}

> <classes>
{PLA2 inhibitor,NF-ºB}

> <pubchem_cids>
{2236}

$$$$
CCI_2022
  SciTegic11012413012D

 60 68  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0  1  0  0  0
   -4.2392    6.1763    0.0000 C   0  0  2  0  0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0  1  0  0  0
   -1.5804    9.8106    0.0000 O   0  0
   -0.6957   11.0230    0.0000 C   0  0  2  0  0  0
   -1.3057   12.3934    0.0000 O   0  0
   -0.4240   13.6069    0.0000 C   0  0  2  0  0  0
   -1.0341   14.9772    0.0000 C   0  0
    1.0678   13.4501    0.0000 C   0  0  2  0  0  0
    1.9495   14.6636    0.0000 O   0  0
    1.6778   12.0797    0.0000 C   0  0  2  0  0  0
    3.1708   11.9259    0.0000 O   0  0
    4.0512   13.1413    0.0000 C   0  0  2  0  0  0
    3.4365   14.5096    0.0000 O   0  0
    4.3140   15.7261    0.0000 C   0  0
    5.8063   15.5745    0.0000 C   0  0  1  0  0  0
    6.6838   16.7910    0.0000 O   0  0
    6.4211   14.2062    0.0000 C   0  0  2  0  0  0
    7.9134   14.0546    0.0000 O   0  0
    5.5436   12.9897    0.0000 C   0  0  1  0  0  0
    5.9535   12.0776    0.0000 O   0  0
    0.7961   10.8662    0.0000 C   0  0  1  0  0  0
    1.4094    9.4964    0.0000 O   0  0
    2.9022    9.3417    0.0000 C   0  0  2  0  0  0
    3.7798   10.5582    0.0000 O   0  0
    5.2721   10.4066    0.0000 C   0  0  1  0  0  0
    5.8571   11.2177    0.0000 C   0  0
    5.8869    9.0384    0.0000 C   0  0  2  0  0  0
    7.3793    8.8868    0.0000 O   0  0
    5.0095    7.8218    0.0000 C   0  0  1  0  0  0
    5.6243    6.4536    0.0000 O   0  0
    3.5172    7.9735    0.0000 C   0  0  1  0  0  0
    2.6397    6.7569    0.0000 O   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0  1  0  0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0  1  0  0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  6
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 30  1  0
 37 38  1  1
 28 39  1  0
 39 22  1  0
 39 40  1  1
 41 40  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  1
 47 49  1  0
 49 41  1  0
 49 50  1  1
 20 51  1  0
 51 15  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  1  1
 54 55  1  0
 55 56  1  0
 56 11  1  0
 56 57  1  1
 58 56  1  1
 58  9  1  0
 58 59  1  0
 59  5  1  0
 59 60  1  6
M  END
> <name>
CCI_2022

> <id>
32579

> <plate>
HYCPK24643

> <well>
G16

> <supplier_cmpd_name>
Ophiopogonin D

> <ctcr_id>
15539

> <supplier_cmpd_id>
HY-N0515

> <smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@]6(C)[C@H]5CC[C@]
4(C)[C@H]3[C@@H]2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0515,"Ophiopogonin D","Ophiopogonin D"}

> <pdid>
PD086923

> <targets>
{Calcium Channel,NF-ºB,PPAR}

> <classes>
{Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    6.4971   -0.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 14 24  1  0
 10 25  1  0
 25 26  1  0
  4 27  1  0
M  END
> <name>
CCI_2022

> <id>
32580

> <plate>
HYCPK24645

> <well>
A16

> <supplier_cmpd_name>
Casticin

> <ctcr_id>
12619

> <supplier_cmpd_id>
HY-N0516

> <smiles>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Casticin,Vitexicarpin,479-91-4,479914,"Quercetagetin 3,6,7,4'-tetramethyl ether","Quercetagetin 3,6,7,4'tetramethyl ether","5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one","5hy
droxy2(3hydroxy4methoxyphenyl)3,6,7trimethoxychromen4one",UNII-753GT729OU,UNII753GT729OU,"3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone","3',5Dihydroxy3,4',6,7tetramethoxyflavone",3,6,7,4'-Tetra-O-methy
l-5,4'TetraOmethyl5,3'-dihy,3'dihy,T6S1373}

> <pdid>
PD043667

> <targets>
{STAT3,STAT}

> <classes>
{JAK/STAT signaling,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{5315263}

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0  2  0  0  0
   -6.4920   -0.7546    0.0000 O   0  0
   -7.7884   -1.5091    0.0000 C   0  0  2  0  0  0
   -7.7801   -3.0099    0.0000 C   0  0
   -6.4775   -3.7536    0.0000 O   0  0
   -9.0900   -0.7636    0.0000 C   0  0  1  0  0  0
  -10.3865   -1.5181    0.0000 O   0  0
   -9.0952    0.7364    0.0000 C   0  0  2  0  0  0
  -10.3969    1.4819    0.0000 O   0  0
   -7.7988    1.4909    0.0000 C   0  0  1  0  0  0
   -7.8040    2.9909    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 19 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 17  1  0
 26 27  1  1
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 31  1  0
 31 10  1  0
 31 32  2  0
M  END
> <name>
CCI_2022

> <id>
32581

> <plate>
HYCPK24643

> <well>
G14

> <supplier_cmpd_name>
Calycosin-7-O-²-D-glucoside

> <ctcr_id>
16169

> <supplier_cmpd_id>
HY-N0520

> <smiles>
COc1ccc(cc1O)C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0520,Calycosin-7-O-²-D-glucoside,Calycosin-7-O-²-D-glucoside}

> <pdid>
PD052350

> <targets>
{Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    6.3982   -0.0016    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  5  1  0
M  END
> <name>
CCI_2022

> <id>
32582

> <plate>
HYCPK24643

> <well>
G12

> <supplier_cmpd_name>
Gallic acid (hydrate)

> <ctcr_id>
16168

> <supplier_cmpd_id>
HY-N0523A

> <smiles>
O.OC(=O)c1cc(O)c(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4,5-Trihydroxybenzoic acid (hydrate)",HY-N0523A,"Gallic acid (hydrate)","Gallic acid (hydrate)"}

> <pdid>
PD002145

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Ferroptosis,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 11 13  1  0
 10 14  1  0
  9 15  1  0
M  END
> <name>
CCI_2022

> <id>
32583

> <plate>
HYCPK24634

> <well>
H18

> <supplier_cmpd_name>
Propyl gallate

> <ctcr_id>
12383

> <supplier_cmpd_id>
HY-N0524

> <smiles>
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"propyl gallate",121-79-9,121799,"Propyl 3,4,5-trihydroxybenzoate","Propyl 3,4,5trihydroxybenzoate","N-Propyl gallate","NPropyl gallate","Tenox PG","Progallin P","Gallic acid, propyl ester","Nipagall
in P","Gallic acid propyl ester","NIPA 49","Benzoic acid, 3,4,5-trihydroxy-, propyl ester","Benzoic acid, 3,4,5trihydroxy, propyl ester",3,4,5,T3S1866,"Propyl gallate"}

> <pdid>
PD014538

> <targets>
{Antioxidant,Others}

> <classes>
{oxidation-reduction,Others}

> <pubchem_cids>
{4947}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  2  0  0  0
    2.6039   -2.9994    0.0000 C   0  0
    3.9032   -3.7490    0.0000 O   0  0
    2.6039   -1.4994    0.0000 O   0  0
    1.3070   -5.2502    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    3.9056   -5.2465    0.0000 O   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    5.2139  -10.4990    0.0000 C   0  0
    5.2139  -11.9990    0.0000 C   0  0
    3.9149  -12.7491    0.0000 C   0  0
    2.6158  -11.9991    0.0000 C   0  0
    2.6158  -10.4991    0.0000 C   0  0
    3.9149  -14.2491    0.0000 O   0  0
    6.5130  -12.7490    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 19 24  1  0
  4 25  1  0
  3 26  1  0
M  END
> <name>
CCI_2022

> <id>
32584

> <plate>
HYCPK24645

> <well>
H19

> <supplier_cmpd_name>
Rosmarinic acid

> <ctcr_id>
11719

> <supplier_cmpd_id>
HY-N0529

> <smiles>
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O

> <pd_targets>
{RECQL,HSD17B10,KDM4E,FFP,ALD,HPGD,GAA,MEX-5,POLB,TGR,POS-1,MAPT,AMPC,IMPA1,TDP1,MCL1,"REVERSE TRANSCRIPTASE",BLM,HSD17B2,SRC,MMP1,TTR,POL,LCK,GLMU,THRB,APP,REP,AKR1B1,USP2,NS1,MMP2,APEX1,PKM,FYN,JUN}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Secreted protein","Membrane receptor","Unclassified protein",Oxidoreductase,Eraser,Transferase,Hydrolase,Protease,Kinas
e,"Nuclear receptor","Lysine demethylase","Cysteine protease","Protein Kinase","Metallo protease","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Cysteine protease CA clan","TK pro
tein kinase group","Metallo protease MAM clan","Nuclear hormone receptor subfamily 1 group A","Cysteine protease C1A family","Tyrosine protein kinase Src family","Metallo protease M10A subfamily","Nuc
lear hormone receptor subfamily 1 group A member 2","Cysteine protease C19 family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Inositol phosphate turnover","B-cell lymphoma 2 (Bcl-2) protein family","1.-.-.- 
Oxidoreductases","Catalytic receptors","Peptidases and proteinases",Transthyretin,"Nuclear hormone receptors","Anti-infective targets","2.7.1.40 Pyruvate kinases","1.14.11.- Histone demethylases","Pro
staglandin synthases","Inositol monophosphatase","Receptor kinases","MA: Metallo (M) Peptidases","1A. Thyroid hormone receptors","Viral protein targets","CA: Cysteine (C) Peptidases","TK: Tyrosine kin
ase","M10: Matrix metallopeptidase","Coronavirus (CoV) proteins","C19: Ubiquitin-specific protease","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Neuronal System","Immune System","Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Metabolism of amino acids a
nd derivatives","Metabolism of lipids","Diseases of metabolism","Base Excision Repair","Transmission across Chemical Synapses","Inositol phosphate metabolism","DNA Double-Strand Break Repair","Cytokin
e Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Infectious disease","Post-translational protein modification","Innate Immune System","RNA Polymerase II Tran
scription","Nervous system development","Metabolism of carbohydrates","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Diseases of carbohydrate metab
olism","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Nonhomologous End-Joining (NHEJ)","Sign
aling by Interleukins","Homology Directed Repair","Metabolism of steroids","Signaling by NTRKs","GPCR downstream signalling","HIV Infection",SUMOylation,"Toll-like Receptor Cascades","SARS-CoV Infecti
ons","Generic Transcription Pathway","Axon guidance","Glucose metabolism","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Activation of NMDA receptors and postsynaptic events","Interleukin-4 and Interleukin-13 signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metab
olism of steroid hormones","Signaling by NTRK1 (TRKA)","G alpha (i) signalling events","Host Interactions of HIV factors","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Casca
de","SARS-CoV-2 Infection","Transcriptional Regulation by TP53","EPH-Ephrin signaling",Glycolysis,"Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Pat
ch Base Excision Repair","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Estrogen biosynthesis","Signalling to ERKs","Visual phototransduction","The role of Nef in
 HIV-1 replication and disease pathogenesis","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","Pregnenolone biosy
nthesis","Regulation of TP53 Activity","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Signalling to RAS","The canonica
l retinoid cycle in rods (twilight vision)","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TAK1 activates NFkB by phosphorylation and activation of I
KKs complex","Replication of the SARS-CoV-2 genome","Regulation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","p38MAPK events","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transc
ription factors"}

> <broad_targets>
{MCL1,TYR}

> <broad_moa>
{"GABA transaminase inhibitor"}

> <synonyms>
{20283-92-5,20283925,"Rosemary acid","(R)-rosmarinic acid","(R)rosmarinic acid",Rosmarinic-acid,Rosmarinicacid,Rosmarinate,"Labiatenic acid",UNII-MQE6XG29YI,UNIIMQE6XG29YI,MQE6XG29YI,CHEMBL324842,CHEB
I:50371,537-15-5,537155,MFCD00017740,(R)-O-(3,(R)O(3,4-Dihydroxycinnamoyl)-3-(,4Dihydroxycinnamoyl)3(,T2765,"Rosmarinic acid"}

> <pdid>
PD001391

> <targets>
{IKK-?/NF-?B,MAO-A,MAO-B,COMT,Apoptosis,"Endogenous Metabolite","Monoamine Oxidase"}

> <classes>
{Metabolism,Apoptosis,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5281792}

$$$$
CCI_2022
  SciTegic11012413012D

 59 62  0  0  0  0            999 V2000
    3.8919   -4.7570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 O   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.2970    6.7186    0.0000 C   0  0
   -3.9296    6.7096    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -6.5006    3.7261    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5970    1.9949    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.1651    1.2500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1932   -3.0131    0.0000 O   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -5.1819   -6.0161    0.0000 C   0  0
   -5.1746   -7.5169    0.0000 C   0  0
   -6.4684   -8.2760    0.0000 C   0  0
   -7.7726   -7.5350    0.0000 O   0  0
   -6.4580   -9.7759    0.0000 C   0  0
   -7.7444   -9.0043    0.0000 C   0  0
   -6.4124  -11.2752    0.0000 C   0  0
   -5.1538  -10.5169    0.0000 C   0  0
   -3.8600   -9.7579    0.0000 C   0  0
   -2.5535  -10.4967    0.0000 C   0  0
   -1.2608   -9.7358    0.0000 O   0  0
   -2.5406  -11.9966    0.0000 C   0  0
   -3.8704   -8.2580    0.0000 C   0  0
   -3.0078   -7.7520    0.0000 O   0  0
   -5.1434  -12.0169    0.0000 O   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5812   -7.0040    0.0000 O   0  0
   -1.2883   -5.2495    0.0000 C   0  0
    0.0156   -5.9927    0.0000 C   0  0
    0.0234   -7.4927    0.0000 O   0  0
    1.3117   -5.2360    0.0000 C   0  0
    2.6156   -5.9792    0.0000 C   0  0
    3.4791   -5.4750    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -0.4292   -3.2465    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 11  1  0
 22 23  2  0
 17 24  1  0
  9 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 45 34  1  0
 45 46  2  0
 40 47  1  0
 32 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 50 56  2  0
 56 29  1  0
 56 57  1  0
 27 58  2  0
 58  6  1  0
 58 59  1  0
M  END
> <name>
CCI_2022

> <id>
32585

> <plate>
HYCPK24636

> <well>
O13

> <supplier_cmpd_name>
Dryocrassin ABBA

> <ctcr_id>
14596

> <supplier_cmpd_id>
HY-N0530

> <smiles>
CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=C(C(=O)C)C2=O)O)c(O)c(Cc3c(O)c(CC4=C(O)C(C)(C)C(=C(C(=O)C)C4=O)O)c(O)c(C(=O)CCC)c3O)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dryocrassin,HY-N0530,"Dryocrassin ABBA","Dryocrassin ABBA"}

> <pdid>
PD125740

> <targets>
{Bacterial,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
> <name>
CCI_2022

> <id>
32586

> <plate>
HYCPK24637

> <well>
E14

> <supplier_cmpd_name>
Allantoin

> <ctcr_id>
2913

> <supplier_cmpd_id>
HY-N0543

> <smiles>
NC(=O)NC1NC(=O)NC1=O

> <pd_targets>
{RGS12,TSHR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Regulators of G protein Signaling (RGS) proteins","G protein-coupled receptors","R12 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR downstream signalling","Leishmania infection","G alpha (i) signalling events","Leishmania parasite growth and survival","A
nti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{cosmetic}

> <synonyms>
{HMS1921I10,HMS2092K16,allantoin,97-59-6,97596,5-Ureidohydantoin,5Ureidohydantoin,Glyoxyldiureide,"1-(2,5-dioxoimidazolidin-4-yl)urea","1(2,5dioxoimidazolidin4yl)urea",Glyoxyldiureid,Allantol,Cordiani
ne,Sebical,Alantan,AVC/Dienestrolcream,"Urea, (2,5-dioxo-4-imidazolidinyl)-","Urea, (2,5dioxo4imidazolidinyl)","Hydantoin, 5-ureido-","Hydantoin, 5ureido",(,T0925,NSC7606,1500801,Prestw-2,"NSC 7606",A
llantoin,ALLANTOIN}

> <pdid>
PD001580

> <targets>
{Endogenous Metabolite,Imidazoline Receptor}

> <classes>
{wound healing agent,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{204}

$$$$
CCI_2022
  SciTegic11012413012D

 51 56  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  1  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  2  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7935   -3.0153    0.0000 O   0  0
   -9.0895   -3.7721    0.0000 C   0  0  2  0  0  0
   -9.0792   -5.2722    0.0000 O   0  0
  -10.3730   -6.0312    0.0000 C   0  0  2  0  0  0
  -11.6772   -5.2902    0.0000 C   0  0  1  0  0  0
  -11.6876   -3.7903    0.0000 C   0  0  2  0  0  0
  -10.3938   -3.0313    0.0000 C   0  0  1  0  0  0
  -10.4043   -1.5313    0.0000 O   0  0
  -12.9918   -3.0493    0.0000 O   0  0
  -12.9710   -6.0492    0.0000 O   0  0
  -10.3626   -7.5311    0.0000 C   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  2  0  0  0
    2.6209   -7.4702    0.0000 C   0  0  1  0  0  0
    2.6156   -5.9703    0.0000 C   0  0  2  0  0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
    3.9120   -5.2157    0.0000 O   0  0
    3.9225   -8.2157    0.0000 O   0  0
    1.3297   -9.7248    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  1
 24 27  1  1
 23 28  1  6
 22 29  1  1
 17 30  1  6
 16 31  1  1
 15 32  1  6
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 39 40  1  6
 38 41  1  6
 37 42  1  1
 36 43  1  6
  6 44  1  0
  1 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 48 51  1  0
M  END
> <name>
CCI_2022

> <id>
32587

> <plate>
HYCPK24639

> <well>
H7

> <supplier_cmpd_name>
Ligustroflavone

> <ctcr_id>
13254

> <supplier_cmpd_id>
HY-N0546

> <smiles>
c1(cc(=O)c2c(cc(cc2o1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)c1ccc(cc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ligustroflavone,260413-62-5,260413625,Ligustroflavone(Nuezhenoside),SCHEMBL14964152,HY-N0546,HYN0546,C33H40O18,s9096,AKOS026674258,ZINC169724085,CCG-270411,CCG270411,CS-0009074,CS0009074,Y0125,T3802}

> <pdid>
PD065223

> <targets>
{Others,CaSR}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{10417462}

$$$$
CCI_2022
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
M  END
> <name>
CCI_2022

> <id>
32588

> <plate>
HYCPK24633

> <well>
F21

> <supplier_cmpd_name>
±-Angelica lactone

> <ctcr_id>
13945

> <supplier_cmpd_id>
HY-N0548

> <smiles>
CC1=CCC(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0548,"±-Angelica lactone","±-Angelica lactone"}

> <pdid>
PD158052

> <targets>
{Gutathione S-transferase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  1  0            999 V2000
    0.7472   -1.3256    0.0000 C   0  0
   -0.5600   -0.5900    0.0000 C   0  0
   -0.5600    0.7500    0.0000 C   0  0
   -1.7700    1.3700    0.0000 C   0  0
   -2.9000    0.6800    0.0000 C   0  0  1  0  0  0
   -3.7700   -1.2700    0.0000 C   0  0
   -1.6800   -1.2700    0.0000 C   0  0  2  0  0  0
   -2.9200   -0.5900    0.0000 C   0  0
   -4.2046    0.1844    0.0000 C   0  0
   -2.8825   -2.0895    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  6
  7  2  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  0
  8 10  1  0
M  END
> <name>
CCI_2022

> <id>
32589

> <plate>
HYCPK24641

> <well>
A11

> <supplier_cmpd_name>
(-)-±-Pinene

> <ctcr_id>
16107

> <supplier_cmpd_id>
HY-N0549

> <smiles>
CC1=CC[C@H]2C[C@@H]1C2(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0549,(-)-±-Pinene,(-)-±-Pinene}

> <pdid>
PD057834

> <targets>
{Bacterial,Endogenous Metabolite,GABA Receptor,Virus Protease}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
   -5.1125   -0.6008    0.0000 C   0  0
   -3.7700   -1.2700    0.0000 C   0  0
   -1.6800   -1.2700    0.0000 C   0  0
   -0.5600   -0.5900    0.0000 C   0  0
   -0.5600    0.7500    0.0000 C   0  0
   -1.7700    1.3700    0.0000 C   0  0
   -1.8260    2.8690    0.0000 C   0  0
   -2.9000    0.6800    0.0000 C   0  0
   -2.9200   -0.5900    0.0000 C   0  0
   -3.7062   -2.7686    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  9  3  1  0
  2 10  1  0
M  END
> <name>
CCI_2022

> <id>
32590

> <plate>
HYCPK24635

> <well>
F18

> <supplier_cmpd_name>
²-Pinene

> <ctcr_id>
13816

> <supplier_cmpd_id>
HY-N0550

> <smiles>
CC1(C2CCC(=C)C1C2)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PINEN,BETA-PINENE,BETAPINENE,127-91-3,127913,Pseudopinene,Nopinene,2(10)-Pinene,2(10)Pinene,"6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane","6,6Dimethyl2methylenebicyclo(3.1.1)heptane",.beta.-Pinene,
.beta.Pinene,"PINENE, BETA","Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-","Bicyclo(3.1.1)heptane, 6,6dimethyl2methylene",Terebenthene,Terbenthene,18172-67-3,18172673,Pseudopinen,Nopinen,6,6-d,6d,
T3P2821,²-Pinene}

> <pdid>
PD076340

> <targets>
{Others,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{14896}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  6  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
  4 21  1  0
M  END
> <name>
CCI_2022

> <id>
32591

> <plate>
HYCPK24641

> <well>
D15

> <supplier_cmpd_name>
Oroxylin A

> <ctcr_id>
12330

> <supplier_cmpd_id>
HY-N0560

> <smiles>
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O

> <pd_targets>
{FLT3,PRSS1,PRSS2,PRSS3,CREB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Protease,"Protein Kinase","Serine protease","TK protein kinase group","Serine protease PA clan","Tyrosine protein kinase PDGFR family","Serine protease S1A subfam
ily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by Insulin receptor","Toll-like Receptor Cascades","Insulin receptor signalling cascad
e","Toll Like Receptor 5 (TLR5) Cascade","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","PI3K Cascade","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kin
ases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxylin A",480-11-5,480115,Oroxylin,"5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one","5,7dihydroxy6methoxy2phenylchromen4one","5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one","5,7dihydroxy6m
ethoxy2phenyl4H1benzopyran4one","4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl-","4H1Benzopyran4one, 5,7dihydroxy6methoxy2phenyl",UNII-53K24Z586G,UNII53K24Z586G,"Baicalein 6-methyl ether;6-M
ethox","Baicalein 6methyl ether;6Methox",T6S1315}

> <pdid>
PD040563

> <targets>
{Autophagy,HIF/HIF Prolyl-Hydroxylase,Virus Protease}

> <classes>
{Autophagy,Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320315}

$$$$
CCI_2022
  SciTegic11012413012D

 35 35  0  0  1  0            999 V2000
   13.9963    2.2517    0.0000 *   0  0
   11.4963    2.2517    0.0000 *   0  0
    8.9963    2.2517    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    3.8971    3.7500    0.0000 C   0  0  2  0  0  0
    5.1953    2.9970    0.0000 N   0  0
    5.1932    1.4970    0.0000 C   0  0
    6.4957    3.7447    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5949    7.5009    0.0000 C   0  0
    1.2948    8.2490    0.0000 O   0  0
    3.8927    8.2531    0.0000 N   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    0.0000    4.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    5.1961    6.0001    0.0000 O   0  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  9  7  1  6
  9 10  1  0
 10 11  1  1
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21  9  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  3
  6 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
 33 27  1  0
 23 34  1  0
 14 35  1  0
A    1
0.5H2O
A    2
0.5C2H6O
M  END
> <name>
CCI_2022

> <id>
32592

> <plate>
HYCPK24646

> <well>
C14

> <supplier_cmpd_name>
Doxycycline (hyclate)

> <ctcr_id>
16221

> <supplier_cmpd_id>
HY-N0565B

> <smiles>
['0.5H2O'].['0.5C2H6O'].Cl.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Doxycycline (hydrochloride hemiethanolate hemihydrate)",WC2031,HY-N0565B,"Doxycycline (hyclate)","Doxycycline (hyclate)"}

> <pdid>
PD010144

> <targets>
{Antibiotic,Bacterial,MMP}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0  1  0  0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0  2  0  0  0
   -9.0933   -0.7500    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4647    0.4998    0.0000 O   0  0
   -2.5994   -1.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 13  1  0
 29 30  1  6
 31 10  1  1
 31  5  1  0
 31 32  1  0
 32  2  1  0
 32 33  1  6
  5 34  1  6
 34 35  1  0
 34 36  2  0
M  END
> <name>
CCI_2022

> <id>
32593

> <plate>
HYCPK24638

> <well>
I19

> <supplier_cmpd_name>
Madecassic acid

> <ctcr_id>
4486

> <supplier_cmpd_id>
HY-N0569

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Madecassic acid","6beta-hydroxyasiatic acid","6betahydroxyasiatic acid","Brahmic acid","(4R)-2alpha,3beta,6beta,23-Tetrahydroxyurs-12-en-28-oic acid","(4R)2alpha,3beta,6beta,23Tetrahydroxyurs12en28o
ic acid","6b-Hydroxyasiatic acid","6bHydroxyasiatic acid","2,3,6,23-tetrahydroxyurs-12-en-28-oic acid","2,3,6,23tetrahydroxyurs12en28oic acid",Spectrum2_000488,Spectrum2000488,Spectrum2-000488,"Spectr
um2 000488",Spectrum3_001131,Spectrum3001131,Spectrum3-001131,"Spectrum3 001131",Spectrum4,T2758,1505250,"MADECASSIC ACID"}

> <pdid>
PD000546

> <targets>
{COX,Interleukin Related,NO Synthase,TNF Receptor}

> <classes>
{wound healing,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{6710742}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
CCI_2022

> <id>
32594

> <plate>
HYCPK24646

> <well>
F18

> <supplier_cmpd_name>
Hydroxytyrosol

> <ctcr_id>
16229

> <supplier_cmpd_id>
HY-N0570

> <smiles>
OCCc1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DOPET,"3,4-Dihydroxyphenethyl alcohol",3-Hydroxytyrosol,HY-N0570,Hydroxytyrosol,Hydroxytyrosol}

> <pdid>
PD000596

> <targets>
{Bacterial,Endogenous Metabolite,Fungal}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -4.9327   -9.4830    0.0000 O   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 24 25  2  0
 25 12  1  0
 25 15  1  0
 13 26  1  0
 26  9  1  0
 26 27  2  0
M  END
> <name>
CCI_2022

> <id>
32595

> <plate>
HYCPK24634

> <well>
H20

> <supplier_cmpd_name>
9-Hydroxycamptothecin

> <ctcr_id>
14146

> <supplier_cmpd_id>
HY-N0572

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(O)cccc5nc34)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{9-Hydroxycamptothecine,HY-N0572,9-Hydroxycamptothecin,9-Hydroxycamptothecin}

> <pdid>
PD158053

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  1  1  0
 10 11  2  0
  8 12  1  0
  6 13  1  0
  2 14  1  6
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
32596

> <plate>
HYCPK24643

> <well>
O14

> <supplier_cmpd_name>
Pinocembrin

> <ctcr_id>
11401

> <supplier_cmpd_id>
HY-N0575

> <smiles>
C1[C@H](Oc2cc(cc(c2C1=O)O)O)c1ccccc1

> <pd_targets>
{CYP1A1,CYP1B1,CYP1A2,CYP19A1,HPD}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 19","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 family 19A","Cytochrome P450 1A
1","Cytochrome P450 1B1","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Endogenous sterols","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP1B1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Pinocembrin,480-39-7,480397,(+)-Pinocembrin,(+)Pinocembrin,(2S)-pinocembrin,(2S)pinocembrin,"4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-","4H1Benzopyran4one, 2,3dihydro5,7dihydr
oxy2phenyl, (2S)","(S)-5,7-dihydroxy-2-phenylchroman-4-one","(S)5,7dihydroxy2phenylchroman4one",UNII-8T7C8CH791,UNII8T7C8CH791,"(2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one","(2s)5,7dihydr
oxy2phenyl2,3dihydro4hchromen4one",(S),T2992}

> <pdid>
PD056515

> <targets>
{NF-¦ÊB,Autophagy,Bacterial,Reactive Oxygen Species}

> <classes>
{NF-¦ªb,Anti-infection,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{68071}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0  2  0  0  0
   -5.1985   -2.9950    0.0000 O   0  0
   -6.5001   -3.7405    0.0000 C   0  0  1  0  0  0
   -6.5053   -5.2405    0.0000 C   0  0  2  0  0  0
   -5.2089   -5.9949    0.0000 C   0  0  2  0  0  0
   -3.9072   -5.2494    0.0000 C   0  0  1  0  0  0
   -2.6108   -6.0039    0.0000 O   0  0
   -5.2140   -7.4949    0.0000 O   0  0
   -7.8069   -5.9860    0.0000 O   0  0
   -7.7957   -2.9829    0.0000 C   0  0
   -7.7884   -1.4829    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 16 21  1  6
 15 22  1  1
 22 23  1  0
  8 24  1  0
  7 25  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
32597

> <plate>
HYCPK24633

> <well>
F17

> <supplier_cmpd_name>
Fraxin

> <ctcr_id>
13158

> <supplier_cmpd_id>
HY-N0579

> <smiles>
c1(=O)ccc2cc(c(c(c2o1)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO)O)OC

> <pd_targets>
{CA9,CA7,CA13,CA1,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Cellular response to
 hypoxia","Signaling by Interleukins","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT 
signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL22117332,ZINC4097981,AKOS015897175,C09266,T3783,Fraxin}

> <pdid>
PD065246

> <targets>
{mURAT1 or mGLUT9,Phosphodiesterase (PDE)}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281418}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26  2  1  0
 26 11  1  0
M  END
> <name>
CCI_2022

> <id>
32598

> <plate>
HYCPK24639

> <well>
H3

> <supplier_cmpd_name>
Hydrocortisone

> <ctcr_id>
4963

> <supplier_cmpd_id>
HY-N0583

> <smiles>
C[C@]12CCC(=O)C=C1CCC3C4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)C23

> <pd_targets>
{SHBG,HIF1A,HSD17B10,CHRM1,NR3C2,NR3C1,SERPINA6,ARHGAP35,NFKB1,MAPT,CYP3A4,ANXA1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Ion channel",Protease,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochro
me P450","Other ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3",Annexin,"Cysteine protease CA clan","Monoam
ine receptor","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cysteine protease C1A family","Acetylcholine receptor","Nuclear hormone receptor subfamily 3 group C member 2"
,"Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","Steroid hormone receptors","CYP3 family","3C. 3-Ketosteroid recep
tors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Immune System","Neuronal System","Cellula
r responses to stress","Metabolism of amino acids and derivatives","Signaling by GPCR","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Nervous syste
m development","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular response to hypoxia","Branched-chain amino acid catabolism","GPCR ligand binding",SUMOylation,"Ge
neric Transcription Pathway","Metabolism of steroids","Axon guidance","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proreso
lving mediators (SPMs)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated tra
nscription","Metabolism of steroid hormones","Semaphorin interactions","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Amine
 ligand-binding receptors","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Glucocorticoid biosynthesis","Sema4D in semaphorin
 signaling","Interleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of maresins","Peptide ligand-binding receptors","Muscarinic acetylcholine receptors","Sema4D mediated inhibit
ion of cell attachment and migration","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Formyl peptide receptors bind formyl p
eptides and many other ligands"}

> <broad_targets>
{ANXA1,NOS2,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SR-05000001538,SR05000001538,Spectrum_001283,Spectrum001283,Spectrum-001283,"Spectrum 001283",Spectrum2_000312,Spectrum2000312,Spectrum2-000312,"Spectrum2 000312",Spectrum3_001244,Spectrum3001244,Spe
ctrum3-001244,"Spectrum3 001244",Spectrum4_001812,Spectrum4001812,Spectrum4-001812,"Spectrum4 001812",Spectrum5_000543,Spectrum5000543,Spectrum5-000543,"Spectrum5 000543",BSPBio_002748,BSPBio002748,BS
PBio-002748,"BSPBio 002748",KBioGR_002448,KBioGR002448,KBioGR-002448,"KBioGR 002448",KBioSS_001763,KBioSS001763,KBioSS-001763,"KBioSS 001763",SPECTRUM300024,DivK1c_000472,DivK1c000472,DivK1c-000472,"D
ivK1c 000472",SPBio_000304,SPBio000304,SPBio-000304,"SPBio 000304",SCHEMBL1688689,HMS501H14,KBio1_000472,KBio1000472,KBio1-000472,"KBio1 000472",KBio2_001763,KBio2001763,KBio2-001763,"KBio2 001763",KB
io2_,KBio2,KBio2-,300024,HYDROCORTISONE}

> <pdid>
PD002049

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

> <classes>
{glucocorticoid,antiinflammatory,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320346}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 C   0  0
    1.3020    9.7509    0.0000 O   0  0
    2.6021   10.4990    0.0000 C   0  0
   -0.0001    7.5000    0.0000 C   0  0
   -1.2983    8.2531    0.0000 O   0  0
   -1.2962    9.7531    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
M  CHG  1  18   1
M  END
> <name>
CCI_2022

> <id>
32599

> <plate>
HYCPK24643

> <well>
B13

> <supplier_cmpd_name>
Demethyleneberberine

> <ctcr_id>
12455

> <supplier_cmpd_id>
HY-N0592

> <smiles>
Oc1cc2c3cc4ccc(OC)c(OC)c4c[n+]3CCc2cc1O

> <pd_targets>
{RAC1,CYP1B1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Nervous system development","Biological oxidations","Axon guidance","Phase I - Functionalization of compounds","Semaphorin interactions","Cytochrome P450 - arrange
d by substrate type","Sema4D in semaphorin signaling","Endogenous sterols","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Demethyleneberberine,25459-91-0,25459910,"9,10-dimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-2,3-diol","9,10dimethoxy5,6dihydroisoquinolino(2,1b)isoquinolin7ium2,3diol","Dehydrostepholidi
ne chloride",CHEMBL575979,NSC627882,C19H18NO4,CHEMBL379449,SCHEMBL2742479,DTXSID80180132,ZINC338118,HY-N0592,HYN0592,9,T4S0800}

> <pdid>
PD087557

> <targets>
{CYP17,HIF,NOS,AMPK,NF-ºB}

> <classes>
{Metabolism,Angiogenesis,Immunology/Inflammation,Epigenetics,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{363209}

$$$$
CCI_2022
  SciTegic11012413012D

 55 60  0  0  1  0            999 V2000
    2.5901    3.0041    0.0000 C   0  0  1  0  0  0
    3.8892    3.7541    0.0000 C   0  0  1  0  0  0
    3.8893    5.2541    0.0000 C   0  0  2  0  0  0
    2.5903    6.0042    0.0000 C   0  0  1  0  0  0
    1.2912    5.2542    0.0000 C   0  0  2  0  0  0
    1.2911    3.7542    0.0000 O   0  0
   -0.0070    6.0073    0.0000 C   0  0
   -0.0048    7.5073    0.0000 O   0  0
    2.5903    7.5042    0.0000 O   0  0
    5.1883    6.0041    0.0000 O   0  0
    4.7552    3.2541    0.0000 O   0  0
    2.5931    1.5032    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    5.1869    2.5091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7980   -1.4850    0.0000 C   0  0
    7.8010   -2.9850    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6088    1.0136    0.0000 C   0  0
   -7.4983    2.2214    0.0000 C   0  0
   -6.6244    3.4406    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -7.1015    4.8609    0.0000 C   0  0  2  0  0  0
   -6.1085    5.9852    0.0000 C   0  0
   -8.5723    5.1594    0.0000 C   0  0
   -9.0502    6.5821    0.0000 C   0  0
  -10.5211    6.8805    0.0000 C   0  0
  -10.9989    8.3032    0.0000 C   0  0
  -12.4690    8.6015    0.0000 C   0  0
  -10.0060    9.4275    0.0000 C   0  0
   -7.5784    6.2831    0.0000 O   0  0
   -5.2920    0.5046    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 21 22  1  0
 14 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  6
 39 38  1  1
 39 35  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 27  1  0
 42 34  1  0
 40 43  1  6
 38 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 44 52  1  0
 35 53  1  1
 34 54  1  6
 27 55  1  6
M  END
> <name>
CCI_2022

> <id>
32600

> <plate>
HYCPK24643

> <well>
E22

> <supplier_cmpd_name>
20(S)-Ginsenoside Rg3

> <ctcr_id>
11535

> <supplier_cmpd_id>
HY-N0603

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@@H]([C@H]3[C@@H](C[C@H]21)O)[C@](C)(CCC=C(C)C)O)C)C)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{C20778,197G605,"Ginsenoside Rg3",14197-60-5,14197605,"(20S)-ginsenoside Rg3","(20S)ginsenoside Rg3",(20S)-Propanaxadiol,(20S)Propanaxadiol,20S-propanaxadiol,20Spropanaxadiol,"20(S)-Ginsenoside Rg3","
20(S)Ginsenoside Rg3",20(S)-Propanaxidiol,20(S)Propanaxidiol,UNII-227D367Y57,UNII227D367Y57,CHEMBL398412,CHEBI:67991,MFCD06410950,227D367Y57,20(S)-Ginsenoside-Rg3,20(S)GinsenosideRg3,T3402,T3812,20(R)
-Propanaxadiol}

> <pdid>
PD011952

> <targets>
{EGFR,Amyloid-²,COX,Endogenous Metabolite,NF-ºB,Potassium Channel,Sodium Channel}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{9918693}

$$$$
CCI_2022
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0155   -7.4981    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -4.9928   -1.7666    0.0000 C   0  0  2  0  0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -6.4614   -1.4696    0.0000 C   0  0  1  0  0  0
   -7.4537   -2.5945    0.0000 O   0  0
   -6.9402   -0.0472    0.0000 C   0  0
   -8.4112    0.2503    0.0000 C   0  0
   -8.8900    1.6727    0.0000 C   0  0
  -10.3611    1.9702    0.0000 C   0  0
  -10.8396    3.3918    0.0000 C   0  0
  -11.3533    0.8453    0.0000 C   0  0
   -7.9318   -1.1730    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -1.7840   -2.0807    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  5  9  1  6
  4 10  1  1
  3 11  1  6
  2 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 22  1  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 27 35  1  0
 23 36  1  0
 36 37  1  0
 20 37  1  6
 36 38  1  6
 22 39  1  1
 21 40  1  0
 40 13  1  0
 21 41  1  6
 19 42  1  6
 16 43  1  6
 15 44  1  0
 15 45  1  0
M  END
> <name>
CCI_2022

> <id>
32601

> <plate>
HYCPK24638

> <well>
I21

> <supplier_cmpd_name>
Ginsenoside Rh1

> <ctcr_id>
11896

> <supplier_cmpd_id>
HY-N0604

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@]([C@]3([C@@H]([C@H](CC3)[C@@](O)(CCC=C(C)C)C)[C@@H](C2)O)C)(C1)C)C)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside Rh1",63223-86-9,63223869,"20(S)-Ginsenoside Rh1","20(S)Ginsenoside Rh1",UNII-XBR6F7G8FU,UNIIXBR6F7G8FU,XBR6F7G8FU,"Sanchinoside B2",MFCD09951797,ginsenoside-Rh1,ginsenosideRh1,"ginsenosi
de Rh(1)","ginsenoside G-Rh(1)","ginsenoside GRh(1)",C36H62O9,"GINSENOSIDE RH 1","(20S)-ginsenoside Rh1","(20S)ginsenoside Rh1",BIDD:ER0183,CHEM,T3793,T2932,"(20R)-Ginsenoside Rh1"}

> <pdid>
PD056340

> <targets>
{IL Receptor,PPAR,TNF Receptor,Endogenous Metabolite,Interleukin Related}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{12855920}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3065    5.2506    0.0000 C   0  0
    0.0092    6.0037    0.0000 Cl  0  0
    2.6201    4.3892    0.0000 O   0  0
    3.6220    3.2729    0.0000 C   0  0  2  0  0  0
    5.1120    3.4303    0.0000 C   0  0
    5.7223    4.8005    0.0000 Cl  0  0
    2.8700    1.9751    0.0000 C   0  0  1  0  0  0
    3.4779    0.6038    0.0000 O   0  0
    1.4033    2.2893    0.0000 C   0  0  2  0  0  0
    0.6474    1.6345    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  7  1  0
 16 17  1  6
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  6
M  END
> <name>
CCI_2022

> <id>
32602

> <plate>
HYCPK24633

> <well>
F13

> <supplier_cmpd_name>
Sucralose

> <ctcr_id>
3106

> <supplier_cmpd_id>
HY-N0614

> <smiles>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <pd_targets>
{CA9,CA2}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Transport of small molecules","Cellular responses to stress","O2/CO2 exchange in erythrocytes","Cellular response to hypoxia","Erythrocytes take up carbon di
oxide and release oxygen","Regulation of gene expression by Hypoxia-inducible Factor"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Sucralose,56038-13-2,56038132,Trichlorosucrose,Splenda,Aspasvit,"Acucar Light",Trichlorogalacto-sucrose,Trichlorogalactosucrose,"1',4,6'-Trichlorogalactosucrose","1',4,6'Trichlorogalactosucrose",UNII
-96K6UQ3ZD4,UNII96K6UQ3ZD4,"EINECS 259-952-2","EINECS 2599522","BRN 3654410",96K6UQ3ZD4,CHEBI:32159,CHEMBL3185084,DSSTox_CID_20245,DSSToxCID20245,DSSTox-CID-20245,"DSSTox CID 20245",DSSTox_RID_79,DSST
oxRID79,DSSTox-RID-79,"DSSTox RID 79",T1399,1505953,SUCRALOSE}

> <pdid>
PD000258

> <targets>
{Endogenous Metabolite}

> <classes>
{sweetener,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71485}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 O   0  0
    5.1977   -2.9829    0.0000 C   0  0
    5.1903   -1.4829    0.0000 O   0  0
    5.2089   -5.9859    0.0000 O   0  0
    2.6160   -7.4949    0.0000 O   0  0
    0.0128   -6.0039    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2933    8.2481    0.0000 O   0  0
   -2.5920    7.4959    0.0000 C   0  0
   -3.8937    8.2413    0.0000 C   0  0
   -5.1902    7.4869    0.0000 C   0  0
   -5.1850    5.9869    0.0000 C   0  0
   -3.8834    5.2413    0.0000 C   0  0
   -2.5869    5.9958    0.0000 O   0  0
   -3.8751    3.7405    0.0000 C   0  0
   -2.5725    2.9969    0.0000 O   0  0
   -6.4815    5.2324    0.0000 O   0  0
   -6.4918    8.2324    0.0000 O   0  0
   -3.8989    9.7413    0.0000 O   0  0
    3.9051    8.2503    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 10 17  1  0
  9 18  1  0
  4 19  1  0
  3 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 31 38  1  0
 30 39  1  0
 24 40  1  0
M  END
> <name>
CCI_2022

> <id>
32603

> <plate>
HYCPK24638

> <well>
K3

> <supplier_cmpd_name>
Mulberroside A

> <ctcr_id>
12891

> <supplier_cmpd_id>
HY-N0619

> <smiles>
C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"cis-Mulberroside A","cisMulberroside A",166734-06-1,166734061,T6S1597,"Mulberroside A"}

> <pdid>
PD011951

> <targets>
{Others,Interleukin Related,TNF Receptor,Tyrosinase}

> <classes>
{Immunology/Inflammation,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75183056}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -3.7124    4.0029    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -3.8527    6.6729    0.0000 C   0  0
   -3.2039    8.0199    0.0000 C   0  0
   -4.0496    9.2588    0.0000 C   0  0
   -3.3995   10.6106    0.0000 O   0  0
   -5.5453    9.1459    0.0000 C   0  0
   -6.1954    7.7941    0.0000 C   0  0
   -7.6918    7.6781    0.0000 O   0  0
   -8.3403    6.3246    0.0000 C   0  0  2  0  0  0
   -7.4904    5.0885    0.0000 O   0  0
   -8.1359    3.7345    0.0000 C   0  0
   -9.6312    3.6165    0.0000 C   0  0  1  0  0  0
  -10.2767    2.2624    0.0000 O   0  0
  -10.4811    4.8525    0.0000 C   0  0  2  0  0  0
  -11.9765    4.7344    0.0000 O   0  0
   -9.8357    6.2065    0.0000 C   0  0  1  0  0  0
  -10.6856    7.4424    0.0000 O   0  0
   -5.3498    6.5552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 24  1  0
 31 32  1  1
 22 33  2  0
 33 17  1  0
M  END
> <name>
CCI_2022

> <id>
32604

> <plate>
HYCPK24635

> <well>
L18

> <supplier_cmpd_name>
Mulberroside C

> <ctcr_id>
14398

> <supplier_cmpd_id>
HY-N0620

> <smiles>
CC1(C)Oc2cc3oc(cc3cc2CC1O)c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0620,"Mulberroside C","Mulberroside C"}

> <pdid>
PD087578

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.1996    1.4928    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0  1  0  0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0  1  0  0  0
    3.4003    2.8825    0.0000 C   0  0
    2.8555    0.3196    0.0000 O   0  0
   -0.6924    4.0811    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    7.7988   -1.4819    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    3.8794    3.7535    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  2  3
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 13 15  1  0
 11 16  1  6
  1 17  1  6
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  1
 22 25  1  6
 21 26  1  1
 20 27  1  6
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
32605

> <plate>
HYCPK24639

> <well>
F17

> <supplier_cmpd_name>
Shanzhiside methyl ester

> <ctcr_id>
12471

> <supplier_cmpd_id>
HY-N0630

> <smiles>
[C@@H]1([C@H]2[C@@H](C(=CO1)C(=O)OC)[C@@H](C[C@]2(C)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Shanzhiside methyl ester",64421-28-9,64421289,"SHANZHISIDE METHYLESTER","HANZHISIDE METHYL ESTER",SHANZHISIDEMETHYLESTER,Shanzhisidmethylester,MEGxp0_000430,MEGxp0000430,MEGxp0-000430,"MEGxp0 000430
",CHEMBL1081414,ACon0_000910,ACon0000910,ACon0-000910,"ACon0 000910",ACon1_000460,ACon1000460,ACon1-000460,"ACon1 000460",HY-N0630,HYN0630,MFCD00017416,s9307,ZINC3115643,T3896}

> <pdid>
PD065152

> <targets>
{GLP-1,Glucagon Receptor}

> <classes>
{Chromatin/Epigenetic,GPCR/G Protein}

> <pubchem_cids>
{13892722}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    1.0511   -3.7292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  2  0
  2 17  1  0
M  END
> <name>
CCI_2022

> <id>
32606

> <plate>
HYCPK24643

> <well>
E16

> <supplier_cmpd_name>
Muscone

> <ctcr_id>
12667

> <supplier_cmpd_id>
HY-N0633

> <smiles>
C1C(CCCCCCCCCCCCC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Muscone,3-Methylcyclopentadecanone,3Methylcyclopentadecanone,541-91-3,541913,3-Methylcyclopentadecan-1-one,3Methylcyclopentadecan1one,"Cyclopentadecanone, 3-methyl-","Cyclopentadecanone, 3methyl",Met
hylexaltone,MUSKONE,"Moschus ketone",3-Methyl-1-cyclopentadecanone,3Methyl1cyclopentadecanone,5-Methyl-1-cyclopentadecanone,5Methyl1cyclopentadecanone,(+/-)-Muscone,(+/)Muscone,3-methyl-cyclopentadeca
none,3methylcyclopentadecanone,T2893}

> <pdid>
PD018170

> <targets>
{MMP-9,P-gp?(P-glycoprotein),Interleukin Related,NF-ºB,NOD-like Receptor (NLR),TNF Receptor}

> <classes>
{Membrane transporter/Ion channel,Proteases/Proteasome,Neuroscience,Apoptosis,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{10947}

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    5.8543    1.2993    0.0000 C   0  0
    5.1047    0.0000    0.0000 C   0  0
    6.6047    0.0007    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0  2  0  0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0031    0.0000 O   0  0
    5.8555   -1.2985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
M  END
> <name>
CCI_2022

> <id>
32607

> <plate>
HYCPK24634

> <well>
H22

> <supplier_cmpd_name>
Cimifugin

> <ctcr_id>
13121

> <supplier_cmpd_id>
HY-N0634

> <smiles>
CC(C)([C@@H]1Cc2c(O1)cc1c(c2OC)c(=O)cc(o1)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cimifugin,37921-38-3,37921383,C09000,AKOS015896760,AC1L9C0B,CHEBI:3701,DTXSID10331690,HY-N0634,HYN0634,ZINC4097841,MFCD23105630,s9028,ZINC04097841,CCG-267533,CCG267533,CS-3794,CS3794,N1342,Q27106170,
T3383}

> <pdid>
PD011950

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{441960}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
CCI_2022

> <id>
32608

> <plate>
HYCPK24643

> <well>
E14

> <supplier_cmpd_name>
Eriodictyol

> <ctcr_id>
5391

> <supplier_cmpd_id>
HY-N0637

> <smiles>
Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3

> <pd_targets>
{RECQL,KDM4E,ALDH1A1,HPGD,APEX1,GAA,CYP3A4,POLB,ALPG,ALPL,PKM,ALOX15,HSD17B10,MAPT,TGR,MAPK1,ALPI,CYP1A1,CA12,IP6K2,CYP1A2,CA4,CA7,CYP1B1,PSMB5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Eraser,Oxidoreductase,Hydrolase,"Cytochrome P450",Phosphatase,Kinase,"Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Jumonji 
domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1",Lyase,Transferase,Protease,"Cytochrome P45
0 family 1","Threonine protease","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Threonine protease PBT clan","Cytochrome P450 1A1","Cytochrome P450 1B1","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Cytochrome P450","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases","Prostaglandin
 synthases","CYP3 family",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Carbonic anhydrases","Peptidases and proteina
ses","CYP1 family","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Metabolism of proteins","Neuronal System","Immune System","Biological oxidations","Metabolism of lipids","Base Excision Repair","Diseases of metabolism","Post-transla
tional protein modification","Metabolism of carbohydrates","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Innate Immune System","Phase I - Functionalization of co
mpounds","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-an
chored proteins","Glucose metabolism","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Phospholipid metabolism","
Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases",Glycolysis,"Biosynthesis of DPA-derived
 SPMs","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Glycerophospholipid biosynthesis","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch B
ase Excision Repair","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membran
e","Synthesis of PA","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nucl
ear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Cell Cycle","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system"
,"O2/CO2 exchange in erythrocytes",Mitotic,"Interferon Signaling","Erythrocytes take up carbon dioxide and release oxygen","Regulation of mitotic cell cycle","Cytochrome P450 - arranged by substrate t
ype","Interferon alpha/beta signaling","APC/C-mediated degradation of cell cycle proteins",Xenobiotics,"Endogenous sterols","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protein
s","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation
 of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+/-)-Eriodictyol,(+/)Eriodictyol,4049-38-1,4049381,Huazhongilexone,"2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one","2(3,4dihydroxyphenyl)5,7dihydroxy2,3dihydrochromen4one",MLS000877
024,"5,7,3',4'-Tetrahydroxyflavanone","5,7,3',4'Tetrahydroxyflavanone","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one","2(3,4dihydroxyphenyl)5,7dihydroxychroman4one",2-(3,2(3,4-dihydroxyphenyl)-
5,4dihydroxyphenyl)5,7-dihyd,7dihyd,T6S0232,1505145,Eriodictyol,ERIODYCTOL}

> <pdid>
PD000600

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite,Influenza Virus,Keap1-Nrf2}

> <classes>
{expectorant,Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{11095}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -4.5387   -3.6501    0.0000 C   0  0
   -4.5382   -2.1501    0.0000 C   0  0
   -5.8373   -1.4002    0.0000 C   0  0
   -3.2400   -1.4000    0.0000 C   0  0
   -3.2400    0.2500    0.0000 C   0  0
   -1.8100    1.0800    0.0000 C   0  0
   -0.3800    0.2500    0.0000 C   0  0
   -0.3800   -1.4000    0.0000 C   0  0
   -1.8100   -2.2300    0.0000 C   0  0
    1.0300   -2.2300    0.0000 C   0  0
    2.4600   -1.4000    0.0000 C   0  0
    2.4600    0.2500    0.0000 C   0  0
    1.0300    1.0800    0.0000 C   0  0
    1.0300    2.7400    0.0000 C   0  0
    2.4600    3.5600    0.0000 C   0  0
    3.9000    2.7100    0.0000 C   0  0
    3.9000    1.0800    0.0000 C   0  0
    3.8641   -0.4196    0.0000 C   0  0
    5.1814    1.8598    0.0000 C   0  0
    0.7700    0.0500    0.0000 C   0  0
   -0.6380   -0.4674    0.0000 O   0  0
    1.7100   -0.6200    0.0000 O   0  0
   -1.8100    2.5800    0.0000 O   0  0
   -4.5399    0.9985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
 22 10  1  0
  6 23  1  0
  5 24  1  0
M  END
> <name>
CCI_2022

> <id>
32609

> <plate>
HYCPK24644

> <well>
D17

> <supplier_cmpd_name>
Carnosol

> <ctcr_id>
12803

> <supplier_cmpd_id>
HY-N0643

> <smiles>
CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O

> <pd_targets>
{FDPS,PTGES,PNLIP}

> <pathway_gtopdb>
{Enzyme,Transferase,Isomerase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway","Eicosanoid turnover",Hydrolases,"Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of vitamins and cofactors","Metabolism of steroids","Fatty acid metabolism","Metabolism of fat-soluble vitamins","Regulation of cholesterol biosynthesis 
by SREBP (SREBF)","Arachidonic acid metabolism","Retinoid metabolism and transport","Activation of gene expression by SREBF (SREBP)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MEGxp0_001119,MEGxp0001119,MEGxp0-001119,"MEGxp0 001119",SCHEMBL18290355,HMS3649B03,BCP20030,NSC39143,NSC-39143,SMP2_000248,SMP2000248,SMP2-000248,"SMP2 000248",FT-0689376,FT0689376,SR-01000946633,SR
01000946633,SR-01000946633-1,SR010009466331,T6S1302,Carnosol}

> <pdid>
PD020624

> <targets>
{RSK2,Keap1-Nrf2,Ribosomal S6 Kinase (RSK)}

> <classes>
{PI3K/Akt/mTOR signaling,MAPK/ERK Pathway,NF-ºB}

> <pubchem_cids>
{2579}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5808    4.4691    0.0000 C   0  0
   -5.2134    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8978    2.2504    0.0000 C   0  0
   -3.8974    3.7504    0.0000 O   0  0
   -5.1974    1.5012    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  1  6
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20  6  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23  4  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
32610

> <plate>
HYCPK24645

> <well>
E21

> <supplier_cmpd_name>
Carnosic acid

> <ctcr_id>
2216

> <supplier_cmpd_id>
HY-N0644

> <smiles>
CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O

> <pd_targets>
{PROTEASE,RORC,ALD,HPGD,MAPT,FFP,GSTO1,PTGES,FTL,FDPS,PNLIP,ALDH1A1,ALOX12,KMT2A,MEN1,BCL9,CTNNB1,CYP2C9,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Unclassified protein","Epigenetic regulator",Protease,"Nuclear receptor",Transferase,Oxidoreductase,Isomerase,Hydrolase,Reader,"Cytochrome P45
0","Cysteine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cysteine protease PAC clan","Nuclear hormone receptor subfamily 1 group
 F","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cysteine protease C3A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","2.5.1.18 Glutathione transferases","Lanosterol biosynthesis pathway",Hydrolases,"Cytochrome P450","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","Immune System","Vesicle-mediated transport","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Syna
pses","Cytokine Signaling in Immune system","Membrane Trafficking","Metabolism of vitamins and cofactors","Biological oxidations","Generic Transcription Pathway","Biosynthesis of specialized proresolv
ing mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Fatty acid metabolism","trans-Golgi Network Vesicle Budding","Metabolism of steroid
s","Metabolism of fat-soluble vitamins","Phase I - Functionalization of compounds","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynapt
ic events","Interleukin-12 family signaling","Arachidonic acid metabolism","Golgi Associated Vesicle Biogenesis","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Retinoid metabolism and tran
sport","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","
Post NMDA receptor activation events","Interleukin-12 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Activation of gene expression by SREBF (SREBP)","Biosynthesis of DPAn-3 SPMs"
,Xenobiotics,"Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived m
aresins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RoseOx,Spectrum_001635,Spectrum001635,Spectrum-001635,"Spectrum 001635",SpecPlus_000889,SpecPlus000889,SpecPlus-000889,"SpecPlus 000889",Spectrum3_001620,Spectrum3001620,Spectrum3-001620,"Spectrum3 0
01620",Spectrum4_001728,Spectrum4001728,Spectrum4-001728,"Spectrum4 001728",Spectrum5_000496,Spectrum5000496,Spectrum5-000496,"Spectrum5 000496",BSPBio_003259,BSPBio003259,BSPBio-003259,"BSPBio 003259
",KBioGR_002116,KBioGR002116,KBioGR-002116,"KBioGR 002116",KBioSS_002115,KBioSS002115,KBioSS-002115,"KBioSS 002115",DivK1c_006985,DivK1c006985,DivK1c-006985,"DivK1c 006985",SPECTRUM1504120,MEGxp0_0000
07,MEGxp0000007,MEGxp0-000007,"MEGxp0 000007",SCHEMBL13309664,ACon1_000033,ACon1000033,ACon1-000033,"ACon1 000033",KBio1_001929,KBio1001929,KBio1-001929,"KBio1 001929",KBio2_002115,KBio2002115,KBio2-0
02115,"KBio2 002115",KBio2_00,KBio200,KBio2-00,"KBio2 00",1504120,"CARNOSIC ACID"}

> <pdid>
PD001275

> <targets>
{Apoptosis,Bacterial}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{455260}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 C   0  0
    5.1775    7.5130    0.0000 C   0  0
    3.8759    8.2585    0.0000 C   0  0
    2.5795    7.5040    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 O   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.4291    3.2465    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15 16  2  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
32611

> <plate>
HYCPK24633

> <well>
N8

> <supplier_cmpd_name>
Dicoumarol

> <ctcr_id>
4134

> <supplier_cmpd_id>
HY-N0645

> <smiles>
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14

> <pd_targets>
{CYP2C9,NQO1,CYP2C19,CYP1A2,FABI,PCSK7,KMT2A,MEN1,AKR1B1,ALDH1A1,CYP3A4,HISG,TP53,ABCB11,LMNA,TSHR,MAPK1,GPR35,VKORC1,CRYZ}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Other nuclear protein","Membrane receptor","Cytochrome P450",Oxidoreductase,Protease,Reader,Transferase,"Primary active transporter",
"Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Serine protease",Bromodomain,"Cytochrome P450 family 3","ATP-binding cassette","Peptide re
ceptor (family A GPCR)","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Serine protease SB clan","Cytochrome P450 family 3A","ABCB s
ubfamily","Glycohormone receptor","CMGC protein kinase group","Carboxylic acid receptor","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 1A1","Serine protease S8B subfamily","Cytochrome 
P450 3A4","CMGC protein kinase MAPK family","Kynurenic acid receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","Peptidases and proteinases","1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","G protein-coupled receptors","Kinases (EC 2.7.x.x)",
"CYP2 family: drug metabolising subset","CYP1 family","SB: Serine (S) Peptidases","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Orpha
n and other 7TM receptors","S8: Subtilisin","Mitogen-activated protein kinases (MAP kinases)","Class A Orphans","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cell Cycle Checkpoints",Mitotic,"Infe
ctious disease","Innate Immune System","Signaling by GPCR","Metabolism of vitamins and cofactors","Phase I - Functionalization of compounds","Metabolism of polyamines","Metabolism of steroids","Biosyn
thesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","M Phase","Leishmania infection","Toll-like Receptor Cascades","GPCR ligand binding","Metabolism of fat-soluble vitam
ins","Cytochrome P450 - arranged by substrate type","Regulation of ornithine decarboxylase (ODC)","Metabolism of steroid hormones","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent
 G1/S DNA damage checkpoint","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin
-like receptors)","Metabolism of vitamin K",Xenobiotics,"Pregnenolone biosynthesis","Biosynthesis of maresins","p53-Dependent G1 DNA Damage Response","Synthesis of bile acids and bile salts","Mitotic 
Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated b
y CYP1A2","Biosynthesis of maresin-like SPMs","Stabilization of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-in
flammatory cytokines production","MAP kinase activation","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by M
AP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CRYZ,NQO1,VKORC1}

> <broad_moa>
{"NADPH inhibitor"}

> <synonyms>
{RESTW78,dicumarol,dicoumarol,66-76-2,66762,Bishydroxycoumarin,dicoumarin,melitoxin,bis-hydroxycoumarin,bishydroxycoumarin,Antitrombosin,Baracoumin,Dicoumal,Dicumarine,Acadyl,Acavyl,Dicuman,Dicumol,Tr
ombosan,Dufalone,Kumoran,Temparin,Cumid,Cuma,"Dicumaol R",3,3'-Methylenebis(4,3'Methylenebis(4,T0809,1500239,Prestw-785,Dicumarol,DICUMAROL}

> <pdid>
PD002380

> <targets>
{PDHK}

> <classes>
{anticoagulant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54676038}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
32612

> <plate>
HYCPK24635

> <well>
N18

> <supplier_cmpd_name>
D-Pinitol

> <ctcr_id>
7986

> <supplier_cmpd_id>
HY-N0655

> <smiles>
COC1C(O)C(O)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{"6-methoxycyclohexane-1,2,3,4,5-pentol","6methoxycyclohexane1,2,3,4,5pentol",Quebrachit,MLS002639102,NSC26254,NSC43336,"Inositol, L-chiro-","Inositol, Lchiro","6-methoxycyclohexane-1,2,3,4,5-pentaol"
,"6methoxycyclohexane1,2,3,4,5pentaol",Matezit,Sennit,484-68-4,484684,"Quebrachitol, (-)-","Quebrachitol, ()","Pinitol, (+)-","Pinitol, (+)","L-chiro-Inositol, 2-O-methyl-","LchiroInositol, 2Omethyl",
NSC-26254,T3823,TMS0719,D-Pinitol,Sequoyitol}

> <pdid>
PD001325

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
{230881}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6904   -4.3262    0.0000 C   0  0
   -4.1817   -4.1643    0.0000 C   0  0
   -5.0676   -5.3747    0.0000 O   0  0
   -4.7870   -2.7918    0.0000 C   0  0
   -3.9011   -1.5814    0.0000 C   0  0
   -4.5019   -0.2069    0.0000 O   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -2.8695   -0.3240    0.0000 C   0  0
   -6.2787   -2.6267    0.0000 C   0  0
   -7.1667   -3.8356    0.0000 C   0  0
   -6.8821   -1.2534    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 11  1  0
 21 14  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
CCI_2022

> <id>
32613

> <plate>
HYCPK24643

> <well>
D13

> <supplier_cmpd_name>
(+)-Usnic acid

> <ctcr_id>
2281

> <supplier_cmpd_id>
HY-N0656A

> <smiles>
CC(=O)c1c(O)c(C)c(O)c2c1OC3=CC(=O)C(=C(O)C23C)C(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{+)USNIACI,"(+)-Usnic acid","(+)Usnic acid",(+)-Usniacin,(+)Usniacin,"(-)-Usnic acid","()Usnic acid",7562-61-0,7562610,"(S)-Usnic acid","(S)Usnic acid",CHEBI:122,(S)-usnate,(S)usnate,MFCD00016878,"(9b
S)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one","(9bS)2,6diacetyl3,7,9trihydroxy8,9bdimethyldibenzofuran1one",2,6-Diacetyl-7,6Diacetyl7,9-dihydroxy-8,9dihydroxy8,9b-dimethyldibenzofu
ran-1,9bdimethyldibenzofuran1,3(2H,9bH,T6354,S2252}

> <pdid>
PD010806

> <targets>
{Others,Autophagy,Bacterial,mTOR}

> <classes>
{Others,Anti-infection,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{442614}

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -5.2015   -5.9971    0.0000 C   0  0
   -5.2064   -7.4972    0.0000 C   0  0
   -6.5078   -8.2431    0.0000 C   0  0
   -6.5126   -9.7431    0.0000 O   0  0
   -7.8045   -7.4889    0.0000 C   0  0
   -9.1059   -8.2348    0.0000 C   0  0
  -10.4025   -7.4807    0.0000 C   0  0
  -10.3978   -5.9807    0.0000 C   0  0
   -9.0964   -5.2348    0.0000 C   0  0
   -7.7997   -5.9890    0.0000 C   0  0
   -6.4983   -5.2431    0.0000 O   0  0
  -11.6944   -5.2266    0.0000 O   0  0
   -9.1106   -9.7348    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 26  1  0
 33 37  1  0
 31 38  1  0
 21 39  1  0
  3 40  1  0
M  END
> <name>
CCI_2022

> <id>
32614

> <plate>
HYCPK24643

> <well>
E12

> <supplier_cmpd_name>
Amentoflavone

> <ctcr_id>
11767

> <supplier_cmpd_id>
HY-N0662

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

> <pd_targets>
{HPGD,HTR2C,XDH,MAPT,VCP,OPRD1,BACE1,REP,PGF,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PLCG1,HTR1D,DRD3,THRB,KMT2A,MEN1,AMPC,NS1
,MCL1,PTPN1,MMP9,APP,ALDH1A1,SKA,VEGFA,MMP2,PLA2G2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Transporter,"Secreted protein","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Family A G protein-coupled rece
ptor",Oxidoreductase,"Primary active transporter",Protease,"Ligand-gated ion channel","Nuclear receptor",Reader,Hydrolase,Phosphatase,Kinase,"Small molecule receptor (family A GPCR)","Endoplasmic reti
cular retrotranslocon family","Peptide receptor (family A GPCR)","Aspartic protease","Serine protease","GABA-A receptor","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Phosphatase","Metal
lo protease","Monoamine receptor","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosph
atase","Metallo protease MAM clan","Serotonin receptor","Opioid receptor","Aspartic protease A1A subfamily","Serine protease S1A subfamily","Dopamine receptor","Nuclear hormone receptor subfamily 1 gr
oup A member 2","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","Anti-infective targets","Glycerophospholipid turn
over","Nuclear hormone receptors","B-cell lymphoma 2 (Bcl-2) protein family",Phosphatases,"Prostaglandin synthases","5-Hydroxytryptamine receptors","Opioid receptors","AA: Aspartic (A) Peptidases","Vi
ral protein targets","PA: Serine (S) Peptidases","Phosphoinositide-specific phospholipase C","Dopamine receptors","1A. Thyroid hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN
)","MA: Metallo (M) Peptidases","Phospholipase A<sub>2</sub>","A1: Pepsin","Coronavirus (CoV) proteins","S1: Chymotrypsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Metabolism of proteins","Immune System","Gene expression (Transcription)","Developmental Biology","Metabolism of lipids","Signaling by GPCR
","Metabolism of nucleotides","Transmission across Chemical Synapses","Infectious disease","Amyloid fiber formation","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Post-translational
 protein modification","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Nervous system development","Biological oxidations","Biosynthesis of specialized proresolving mediators 
(SPMs)","GPCR ligand binding","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Signaling by VEGF","Complement cascade","Leishmania infec
tion",SUMOylation,"Signaling by Interleukins","Generic Transcription Pathway","Axon guidance","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Phospholipid metabolism","Biosyn
thesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Purine catabolism","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","VEGF ligand-receptor interactions"
,"Regulation of Complement cascade","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by ME
CP2","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Glycerophospholipid biosynthesis
","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Post NMDA receptor activation events","Attachment and Entry","Peptide ligand-binding receptors","SARS-CoV-1 Genome Replication 
and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","MECP2 regulates
 neuronal receptors and channels","EPH-ephrin mediated repulsion of cells","MyD88 cascade initiated on plasma membrane","TFAP2 (AP-2) family regulates transcription of growth factors and their recepto
rs","Acyl chain remodelling of PC","Serotonin receptors","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","FCGR3A-mediated IL10 synthesis","Dopamine receptors","TAK1 ac
tivates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Amentoflavone,1617-53-4,1617534,Didemethyl-ginkgetin,Didemethylginkgetin,"3',8''-Biapigenin","3',8''Biapigenin",Amenthoflavone,UNII-9I1VC79L77,UNII9I1VC79L77,"I3,II8-biapigenin","I3,II8biapigenin",ML
S000574827,CHEBI:2631,9I1VC79L77,MFCD00017470,SMR000156235,Tridemethylsciadopitysin,SR-01000721725,SR01000721725,"NSC 295677",BIDD:PXR002,T3417}

> <pdid>
PD052453

> <targets>
{COX,COX-2,¦Ê-opioid receptor,CYP2C9,CYP3A4,PLA2,Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,RSV}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Metabolism,GPCR/G Protein,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281600}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8916    3.7585    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -2.5847    6.0040    0.0000 C   0  0  1  0  0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
    0.0125    5.9981    0.0000 C   0  0
    0.0155    7.4981    0.0000 O   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -5.1828    6.0130    0.0000 O   0  0
   -5.1932    3.0130    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  5  9  1  1
  9 10  1  0
 10 11  1  0
  7 12  1  6
  4 13  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 20 21  1  0
 17 22  1  6
 16 23  1  1
 15 24  1  6
M  END
> <name>
CCI_2022

> <id>
32615

> <plate>
HYCPK24635

> <well>
L14

> <supplier_cmpd_name>
Aucubin

> <ctcr_id>
12299

> <supplier_cmpd_id>
HY-N0664

> <smiles>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Aucubin,479-98-1,479981,rhinanthin,Aucuboside,Rhimantin,UNII-2G52GS8UML,UNII2G52GS8UML,2G52GS8UML,CHEBI:69796,MFCD00136026,"EINECS 207-540-8","EINECS 2075408","NSC 407293","Aucubin, analytical standa
rd",MLS002473252,SCHEMBL381032,CHEMBL514882,MEGxp0_001729,MEGxp0001729,MEGxp0-001729,"MEGxp0 001729",ACon1_002452,ACon1002452,ACon1-002452,"ACon1 002452",DTXSID60963965,H,T3416}

> <pdid>
PD052451

> <targets>
{IL-1¦Â,NF-¦ÊB,Bacterial}

> <classes>
{Immunology/Inflammation,NF-¦ªb,Anti-infection}

> <pubchem_cids>
{91458}

$$$$
CCI_2022
  SciTegic11012413012D

 56 62  0  0  1  0            999 V2000
   -2.3427    2.0555    0.0000 O   0  0
   -2.9691    0.6978    0.0000 C   0  0  2  0  0  0
   -1.7015    0.2116    0.0000 C   0  0
   -0.6210    1.0572    0.0000 C   0  0  1  0  0  0
   -0.8522    2.4255    0.0000 C   0  0  2  0  0  0
    0.2283    3.2712    0.0000 C   0  0  1  0  0  0
    1.4789    2.7914    0.0000 C   0  0  1  0  0  0
    2.5256    3.6500    0.0000 C   0  0  1  0  0  0
    2.3217    4.9884    0.0000 C   0  0
    1.0711    5.4682    0.0000 C   0  0
   -0.0094    4.6225    0.0000 C   0  0
    3.6518    4.6103    0.0000 C   0  0
    5.0522    4.0729    0.0000 O   0  0
    3.4173    6.0927    0.0000 O   0  0
    4.5833    7.0377    0.0000 C   0  0  2  0  0  0
    5.9829    6.4979    0.0000 O   0  0
    7.1501    7.4400    0.0000 C   0  0  1  0  0  0
    6.9178    8.9220    0.0000 C   0  0  1  0  0  0
    8.0851    9.8641    0.0000 O   0  0
    5.5183    9.4618    0.0000 C   0  0  2  0  0  0
    5.2861   10.9437    0.0000 O   0  0
    4.3511    8.5197    0.0000 C   0  0  1  0  0  0
    2.9516    9.0595    0.0000 O   0  0
    8.5493    6.8971    0.0000 C   0  0
    8.7794    5.4148    0.0000 O   0  0
    2.7234    2.1631    0.0000 C   0  0
    1.6828    1.4530    0.0000 C   0  0
    0.6296    0.5775    0.0000 C   0  0
   -1.1722    3.8084    0.0000 C   0  0
   -2.1198    2.9117    0.0000 C   0  0
   -3.1730    2.0362    0.0000 C   0  0
   -0.3331   -1.2246    0.0000 C   0  0
   -2.5721   -1.4513    0.0000 C   0  0
   -3.4722   -2.6512    0.0000 C   0  0
   -3.1929    3.2923    0.0000 C   0  0  2  0  0  0
   -2.5325    4.6394    0.0000 O   0  0
   -3.3692    5.8843    0.0000 C   0  0  1  0  0  0
   -4.8657    5.7822    0.0000 C   0  0  1  0  0  0
   -5.7024    7.0272    0.0000 O   0  0
   -5.5256    4.4352    0.0000 C   0  0  2  0  0  0
   -6.5232    4.3671    0.0000 O   0  0
   -4.6889    3.1902    0.0000 C   0  0  1  0  0  0
   -5.3517    1.8436    0.0000 O   0  0
   -6.8492    1.7434    0.0000 C   0  0  2  0  0  0
   -7.6818    2.9912    0.0000 O   0  0
   -9.1786    2.8941    0.0000 C   0  0  1  0  0  0
   -9.8430    1.5492    0.0000 C   0  0  1  0  0  0
  -11.3398    1.4521    0.0000 O   0  0
   -9.0104    0.3015    0.0000 C   0  0  2  0  0  0
   -9.6748   -1.0434    0.0000 O   0  0
   -7.5136    0.3986    0.0000 C   0  0  1  0  0  0
   -6.6811   -0.8492    0.0000 O   0  0
  -10.0091    4.1443    0.0000 C   0  0
   -9.3428    5.4882    0.0000 O   0  0
   -2.7062    7.2308    0.0000 C   0  0
   -1.2095    7.3308    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 15  1  0
 22 23  1  6
 17 24  1  1
 24 25  1  0
  8 26  1  6
  7 27  1  1
 27 28  1  0
 28  4  1  0
  6 29  1  1
  5 30  1  1
 30 31  1  0
 31  2  1  0
  4 32  1  0
 32 33  1  0
 33  2  1  0
 33 34  2  0
 35  1  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42 35  1  0
 42 43  1  6
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51 44  1  0
 51 52  1  6
 46 53  1  1
 53 54  1  0
 37 55  1  1
 55 56  1  0
M  END
> <name>
CCI_2022

> <id>
32616

> <plate>
HYCPK24634

> <well>
J4

> <supplier_cmpd_name>
Stevioside

> <ctcr_id>
12760

> <supplier_cmpd_id>
HY-N0669

> <smiles>
O([C@@]12C[C@]3([C@H]([C@]4([C@@H]([C@@](CCC4)(C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C)CC3)C)CC2)CC1=C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Stevioside,57817-89-7,57817897,Steviosin,UNII-0YON5MXJ9P,UNII0YON5MXJ9P,CHEBI:9271,0YON5MXJ9P,"Diterpene glycoside",C09189,CHEMBL444122,"CCRIS 6116","EINECS 260-975-5","EINECS 2609755","BRN 0077427",
SCHEMBL33428,"4-17-00-03618 (Beilstein Handbook Reference)","4170003618 (Beilstein Handbook Reference)",DTXSID7021281,HY-N0669,HYN0669,BDB,T2911}

> <pdid>
PD015072

> <targets>
{TLR2,Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{442089}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.3990    1.1250    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4922    5.2508    0.0000 O   0  0
   -5.1921    5.9990    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 11  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 10  1  0
 23 24  2  0
 24 25  1  0
 25  7  1  0
 25 26  2  0
 26  4  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2   1  -1  23   1
M  END
> <name>
CCI_2022

> <id>
32617

> <plate>
HYCPK24644

> <well>
D19

> <supplier_cmpd_name>
Dehydrocorydaline (chloride)

> <ctcr_id>
16183

> <supplier_cmpd_id>
HY-N0674A

> <smiles>
[Cl-].COc1ccc2c(C)c3c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"13-Methylpalmatine (chloride)",HY-N0674A,"Dehydrocorydaline (chloride)","Dehydrocorydaline (chloride)"}

> <pdid>
PD062976

> <targets>
{Autophagy,Bcl-2 Family,Caspase,p38 MAPK,Parasite,PARP}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -1.3092   -9.7517    0.0000 O   0  0
   -2.6105  -10.4978    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
  8 25  1  0
  6 26  1  0
  2 27  1  0
M  END
> <name>
CCI_2022

> <id>
32618

> <plate>
HYCPK24641

> <well>
F21

> <supplier_cmpd_name>
Icaritin

> <ctcr_id>
11482

> <supplier_cmpd_id>
HY-N0678

> <smiles>
CC(=CCc1c(cc(c2c1oc(c(c2=O)O)c1ccc(cc1)OC)O)O)C

> <pd_targets>
{KDM1A,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Intracellular signaling by second messengers","Platelet homeostasis","PIP3 activates AKT signaling","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","cG
MP effects","Regulation of PTEN gene transcription"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{Icaritin,118525-40-9,118525409,UNII-UFE666UELY,UNIIUFE666UELY,UFE666UELY,CHEMBL498485,"3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one","3,5,7trihydroxy2(4methoxyphenyl)8(3me
thylbut2enyl)chromen4one",Icartin,Anhydroicaritin;,Icaritin(Anhydroicaritin),MLS006010055,BIDD:ER0021,SCHEMBL4223542,SGN162,>,T3398}

> <pdid>
PD040280

> <targets>
{JAK2,STAT3,Apoptosis,Autophagy}

> <classes>
{Angiogenesis,JAK/STAT signaling,Chromatin/Epigenetic,Stem Cells,Apoptosis,Autophagy}

> <pubchem_cids>
{5318980}

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    7.5987    3.7983    0.0000 Cl  0  0
    5.0987    3.7983    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  3
   -1.3786    3.8595    0.0000 C   0  0
   -1.8372    5.2877    0.0000 S   0  0
   -3.3372    5.2929    0.0000 C   0  0
   -4.2111    6.5099    0.0000 C   0  0
   -3.5939    7.8779    0.0000 C   0  0
   -4.4689    9.0963    0.0000 O   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  2  0
 16  9  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 20  4  1  0
M  CHG  2   2  -1   9   1
M  END
> <name>
CCI_2022

> <id>
32619

> <plate>
HYCPK24645

> <well>
E15

> <supplier_cmpd_name>
Thiamine (hydrochloride)

> <ctcr_id>
16201

> <supplier_cmpd_id>
HY-N0680

> <smiles>
Cl.[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Thiamine chloride (hydrochloride)","Vitamin B1 (hydrochloride)",HY-N0680,"Thiamine (hydrochloride)","Thiamine (hydrochloride)"}

> <pdid>
PD010200

> <targets>
{Apoptosis,Endogenous Metabolite,HBV}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 14  0  0  1  0            999 V2000
   14.1999    0.3750    0.0000 *   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  CHG  1  16  -1
A    1
0.5Ca\S2+
M  END
> <name>
CCI_2022

> <id>
32620

> <plate>
HYCPK24645

> <well>
L19

> <supplier_cmpd_name>
D-Pantothenic acid (hemicalcium salt)

> <ctcr_id>
16208

> <supplier_cmpd_id>
HY-N0681

> <smiles>
['0.5Ca\S2+'].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Calcium pantothenate","Calcium D-pantothenate","Vitamin B5 calcium salt",HY-N0681,"D-Pantothenic acid (hemicalcium salt)","D-Pantothenic acid (hemicalcium salt)"}

> <pdid>

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
32621

> <plate>
HYCPK24643

> <well>
E10

> <supplier_cmpd_name>
Pyridoxine (hydrochloride)

> <ctcr_id>
16165

> <supplier_cmpd_id>
HY-N0682

> <smiles>
Cl.Cc1ncc(CO)c(CO)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pyridoxol (hydrochloride)","Vitamin B6 (hydrochloride)",HY-N0682,"Pyridoxine (hydrochloride)","Pyridoxine (hydrochloride)"}

> <pdid>
PD010192

> <targets>
{Vitamin,"Endogenous Metabolite",Keap1-Nrf2}

> <classes>
{Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 21  1  0
 30 31  1  0
 31 17  1  0
M  END
> <name>
CCI_2022

> <id>
32622

> <plate>
HYCPK24643

> <well>
N22

> <supplier_cmpd_name>
±-Vitamin E

> <ctcr_id>
16176

> <supplier_cmpd_id>
HY-N0683

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)-±-Tocopherol,D-±-Tocopherol,HY-N0683,"±-Vitamin E","±-Vitamin E"}

> <pdid>
PD001954

> <targets>
{Bacterial,Endogenous Metabolite,Ferroptosis,Influenza Virus,Reactive Oxygen Species}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
   11.6676  -18.7804    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   12.9701  -16.5327    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0  1  0  0  0
   10.3780  -12.0249    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0  1  0  0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 21  1  0
 32 33  2  0
M  END
> <name>
CCI_2022

> <id>
32623

> <plate>
HYCPK24633

> <well>
C15

> <supplier_cmpd_name>
Vitamin K1

> <ctcr_id>
2261

> <supplier_cmpd_id>
HY-N0684

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O

> <pd_targets>
{GGCX,BGLAP,AMPC,FTL,TGR}

> <pathway_gtopdb>
{Enzyme,Lyase,"Unclassified protein",Hydrolase}

> <pathway_chembl>
{Enzymes,"Carboxylases and decarboxylases",Carboxylases}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of hemostasis","RNA Polymerase II Transcription","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Generic Transcript
ion Pathway","Defective factor IX causes hemophilia B","Transcriptional regulation by RUNX2","Defective gamma-carboxylation of F9","RUNX2 regulates bone development","RUNX2 regulates osteoblast differ
entiation","Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{BGLAP,GGCX}

> <broad_moa>
{}

> <synonyms>
{Phylloquinone,"Vitamin K1",phytonadione,84-80-0,84800,Phytomenadione,Phytylmenadione,3-Phytylmenadione,3Phytylmenadione,Phyllochinon,"2-Methyl-3-phytyl-1,4-naphthoquinone","2Methyl3phytyl1,4naphthoqu
inone",alpha-Phylloquinone,alphaPhylloquinone,"Antihemorrhagic vitamin",VitaminK1,Fitomenadiona,Phyllochinonum,Phytonad,T1075,1505485,PHYTONADIONE}

> <pdid>
PD000381

> <targets>
{Endogenous Metabolite}

> <classes>
{vitamin,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284607}

$$$$
CCI_2022
  SciTegic11012413012D

 72 80  0  0  0  0            999 V2000
    7.3451   -7.7579    0.0000 C   0  0
    6.4790   -8.2579    0.0000 C   0  0
    6.4790   -9.7579    0.0000 C   0  0
    5.1800  -10.5079    0.0000 C   0  0
    3.8810   -9.7579    0.0000 C   0  0
    3.8809   -8.2579    0.0000 C   0  0
    5.1800   -7.5079    0.0000 O   0  0
    2.5826   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1954   -3.0153    0.0000 O   0  0
    6.4915   -3.7721    0.0000 C   0  0
    7.7958   -3.0312    0.0000 C   0  0
    9.0896   -3.7902    0.0000 C   0  0
    9.0792   -5.2901    0.0000 C   0  0
    7.7749   -6.0311    0.0000 C   0  0
    6.4811   -5.2721    0.0000 O   0  0
    7.7680   -7.0311    0.0000 C   0  0
   10.3730   -6.0492    0.0000 O   0  0
   10.3938   -3.0492    0.0000 O   0  0
    7.8062   -1.5312    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0
   -7.4811    4.7042    0.0000 C   0  0
   -8.9106    4.2498    0.0000 C   0  0
   -8.9202    2.7498    0.0000 O   0  0
  -10.1189    5.1357    0.0000 C   0  0
  -11.4930    4.5320    0.0000 C   0  0
  -12.7034    5.4194    0.0000 C   0  0
  -12.5397    6.9104    0.0000 C   0  0
  -14.0775    4.8157    0.0000 C   0  0
  -15.2878    5.7031    0.0000 O   0  0
  -16.6619    5.0995    0.0000 C   0  0
  -17.8729    5.9846    0.0000 C   0  0
  -19.2450    5.3785    0.0000 C   0  0
  -19.4062    3.8872    0.0000 C   0  0
  -18.1952    3.0020    0.0000 C   0  0
  -16.8231    3.6081    0.0000 O   0  0
  -18.3534    1.5095    0.0000 C   0  0
  -17.1412    0.6260    0.0000 O   0  0
  -20.7783    3.2811    0.0000 O   0  0
  -20.4560    6.2637    0.0000 O   0  0
  -17.7119    7.4760    0.0000 O   0  0
   -7.0082    6.1277    0.0000 C   0  0
   -5.3400    4.4931    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 C   0  0
   -1.3109   -5.2364    0.0000 O   0  0
    2.5820  -10.5079    0.0000 O   0  0
    5.1800  -12.0079    0.0000 O   0  0
    7.7781  -10.5079    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
 20 24  1  0
 19 25  1  0
 18 26  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 31  1  0
 40 41  1  0
 41 28  1  0
 36 42  1  0
 42 43  1  0
 43 44  1  0
 44 35  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 43  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 58 60  1  0
 60 61  1  0
 57 62  1  0
 56 63  1  0
 55 64  1  0
 45 65  1  0
 35 66  1  0
 31 67  1  0
 10 68  1  0
 68 69  1  0
  5 70  1  0
  4 71  1  0
  3 72  1  0
M  END
> <name>
CCI_2022

> <id>
32624

> <plate>
HYCPK24642

> <well>
A3

> <supplier_cmpd_name>
Pseudoprotodioscin

> <ctcr_id>
13809

> <supplier_cmpd_id>
HY-N0686

> <smiles>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pseudoprotodioscin,102115-79-7,102115797,Protogracellin;Pseudo-protodioscin,Protogracellin;Pseudoprotodioscin,BCP12667,T5S0246}

> <pdid>
PD087470

> <targets>
{Others,Fatty Acid Synthase (FASN),MicroRNA}

> <classes>
{Others,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{73817989}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    4.6313    0.6796    0.0000 C   0  0
    3.3312   -0.0685    0.0000 C   0  0
    2.0326    0.6831    0.0000 C   0  0  2  0  0  0
    3.2821    1.3995    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  1  0  0  0
   -0.5665   -0.7830    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
   -2.4335   -2.6692    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -6.3922    1.5769    0.0000 O   0  0
   -7.2643    0.3565    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
    0.6997   -1.5161    0.0000 C   0  0  2  0  0  0
   -0.6257   -2.2184    0.0000 O   0  0
    2.0326   -0.7830    0.0000 C   0  0  2  0  0  0
    3.3301   -1.5369    0.0000 O   0  0
    3.3273   -3.0377    0.0000 C   0  0
    2.4602   -3.5358    0.0000 C   0  0
    4.6244   -3.7910    0.0000 O   0  0
    1.9918   -2.2373    0.0000 C   0  0
    1.9807   -3.2373    0.0000 O   0  0
    3.3001   -1.5018    0.0000 O   0  0
    4.5909   -2.2657    0.0000 C   0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
 21 14  1  0
 11 22  1  0
 22 23  1  1
 22 24  1  0
 24  3  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  2  0
 22 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 10 33  1  0
 33  3  1  0
 33  7  1  1
M  END
> <name>
CCI_2022

> <id>
32625

> <plate>
HYCPK24642

> <well>
J11

> <supplier_cmpd_name>
Vindoline

> <ctcr_id>
2767

> <supplier_cmpd_id>
HY-N0687

> <smiles>
CC[C@]12C=CCN3CC[C@]4(C(N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Vindoline,C25H32N2O6,2182-14-1,2182141,SPECTRUM1505004,SCHEMBL20932855,CCG-231693,CCG231693,AS-15196,AS15196,O453,T2773,1505004,VINDOLINE}

> <pdid>
PD000659

> <targets>
{Microtubule/Tubulin}

> <classes>
{CNS stimulant/depressant,antihyperglycaemic,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{16667702}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
32626

> <plate>
HYCPK24641

> <well>
M9

> <supplier_cmpd_name>
alpha-Asarone

> <ctcr_id>
11785

> <supplier_cmpd_id>
HY-N0700

> <smiles>
C/C=C/c1cc(c(cc1OC)OC)OC

> <pd_targets>
{HMGCR,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway","Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biosynthesis of DHA-d
erived SPMs","Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"cytochrome P450 inhibitor","HMGCR inhibitor"}

> <synonyms>
{LPHAASARON,alpha-Asarone,alphaAsarone,Asarone,2883-98-9,2883989,TRANS-ASARONE,TRANSASARONE,trans-Isoasarone,transIsoasarone,Azaron,trans-Isoasaron,transIsoasaron,Asaron,"Asarum camphor","1,2,4-Trimet
hoxy-5-(1-propenyl)benzene","1,2,4Trimethoxy5(1propenyl)benzene",494-40-6,494406,"2,4,5-Trimethoxy-1-propenylbenzene","2,4,5Trimethoxy1propenylbenzene",UNII-DQY9PNE5FK,UNIIDQY9PNE5FK,alpha-Asaron,alph
aAsaron,(E)-1,(E)1,2,4-Trim,4Trim,T3698,T4S1962,beta-Asarone}

> <pdid>
PD017561

> <targets>
{HMGCR,CYP2D6,CYP3A4,GABA Receptor}

> <classes>
{Metabolism,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{636822}

$$$$
CCI_2022
  SciTegic11012413012D

 48 53  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    1.2637  -11.2496    0.0000 C   0  0
    2.5802   -8.9697    0.0000 C   0  0
    0.0008   -9.0004    0.0000 C   0  0
    1.3003   -8.2512    0.0000 O   0  0
    0.0003  -10.5004    0.0000 O   0  0
    0.0007   -4.4996    0.0000 C   0  0
    0.0017   -2.9996    0.0000 O   0  0
   -2.5981   -4.5000    0.0000 C   0  0
   -2.7502    0.4571    0.0000 C   0  0
   -3.2638   -0.9522    0.0000 O   0  0
   -3.7143    1.6063    0.0000 O   0  0
   -1.2623    2.2495    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6004    2.9949    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0  1  0  0  0
    3.9072    5.2405    0.0000 C   0  0  2  0  0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6159    7.4949    0.0000 O   0  0
    5.2088    5.9860    0.0000 O   0  0
    5.1977    2.9829    0.0000 C   0  0
    5.1903    1.4829    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  2  3
 19 20  1  0
 21 20  1  1
 21  8  1  0
 21 22  1  0
 22  1  1  0
 22  5  1  0
 22 23  1  1
 15 24  1  0
 15 25  1  0
 12 26  1  1
 26 27  2  0
 26 28  1  0
  9 29  1  6
 29 30  1  0
  8 31  1  1
  4 32  1  0
 32 33  2  0
 32 34  1  0
  4 35  1  1
  3 36  1  1
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  6
 39 46  1  1
 46 47  1  0
  2 48  1  1
M  END
> <name>
CCI_2022

> <id>
32627

> <plate>
HYCPK24640

> <well>
J13

> <supplier_cmpd_name>
Tenuifolin

> <ctcr_id>
13080

> <supplier_cmpd_id>
HY-N0702

> <smiles>
C1[C@@H]([C@@H]([C@]([C@@H]2CC[C@]3([C@@]4(CC[C@]5(CCC(C[C@H]5C4=CC[C@@H]3[C@@]12C)(C)C)C(=O)O)CO)C)(C(=O)O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tenuifolin,20183-47-5,20183475,SCHEMBL4025429,HMS3886D16,HY-N0702,HYN0702,s9087,AKOS037514857,ZINC252482242,CCG-270367,CCG270367,CS-0009718,CS0009718,T3769}

> <pdid>
PD065263

> <targets>
{Others,AChE,Beta-secretase}

> <classes>
{Others,Neuronal Signaling}

> <pubchem_cids>
{21588226}

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.2978   -3.7488    0.0000 O   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0  1  0  0  0
   -3.8935   -5.2529    0.0000 C   0  0  1  0  0  0
   -3.8959   -3.7529    0.0000 C   0  0  1  0  0  0
   -5.1962   -3.0051    0.0000 O   0  0
   -5.1914   -6.0050    0.0000 O   0  0
   -2.5909   -7.5009    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1968    1.5003    0.0000 C   0  0  2  0  0  0
   -6.4948    0.7483    0.0000 O   0  0
   -7.7950    1.4963    0.0000 C   0  0  1  0  0  0
   -7.7974    2.9963    0.0000 C   0  0  2  0  0  0
   -6.4995    3.7483    0.0000 C   0  0  1  0  0  0
   -5.1993    3.0004    0.0000 C   0  0  1  0  0  0
   -3.9015    3.7525    0.0000 O   0  0
   -6.5019    5.2483    0.0000 O   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -9.0920    0.7411    0.0000 C   0  0
   -9.0875   -0.7589    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
 12  9  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 16 19  1  6
 15 20  1  6
  8 21  1  0
 22  7  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  1
 26 29  1  6
 25 30  1  1
 24 31  1  6
 31 32  1  0
  6 33  1  0
  1 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
M  END
> <name>
CCI_2022

> <id>
32628

> <plate>
HYCPK24642

> <well>
D20

> <supplier_cmpd_name>
Schaftoside

> <ctcr_id>
13348

> <supplier_cmpd_id>
HY-N0703

> <smiles>
c1(cc(=O)c2c(c(c(c(c2o1)[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)c1ccc(cc1)O

> <pd_targets>
{GAA,APEX1,POLB}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{Disease,"DNA Repair","Diseases of metabolism","Base Excision Repair","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","Glycogen storage diseases","Resolution of AP sites 
via the multiple-nucleotide patch replacement pathway","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Schaftoside,51938-32-0,51938320,6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin,6Cbetaglucopyranosyl8Calphaarabinopyranosylapigenin,"apigenin 6-C-beta-D-glucopyranosyl-8-C-alpha-L-arabinop
yranoside","apigenin 6CbetaDglucopyranosyl8CalphaLarabinopyranoside",CHEBI:9047,SCHEMBL1425661,HY-N0703,HYN0703,ZINC4098602,AKOS030573646,apigenin-6-c-glucoside-8-c-arabin,apigenin6cglucoside8carabin,
T3898}

> <pdid>
PD065150

> <targets>
{Others,Autophagy,Dynamin,Mitochondrial Metabolism,MyD88,Toll-like Receptor (TLR)}

> <classes>
{Others,Autophagy,Cytoskeleton,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{442658}

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
    7.8042   -4.5041    0.0000 C   0  0
    7.8057   -6.0049    0.0000 C   0  0
    6.5071   -6.7574    0.0000 C   0  0
    5.2057   -6.0099    0.0000 C   0  0
    3.9071   -6.7624    0.0000 C   0  0
    2.6057   -6.0148    0.0000 C   0  0
    1.3071   -6.7673    0.0000 C   0  0
    0.0057   -6.0198    0.0000 C   0  0
    0.0029   -4.5198    0.0000 O   0  0
   -1.2921   -6.7718    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
CCI_2022

> <id>
32629

> <plate>
HYCPK24633

> <well>
E17

> <supplier_cmpd_name>
Linoleic acid

> <ctcr_id>
13329

> <supplier_cmpd_id>
HY-N0729

> <smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O

> <pd_targets>
{MAPT,PPARA,GROES,GROL,TDP1,RORC,ALOX15,PPARD,KCNJ4,FABP4,CYP19A1,KDM4E,FABP5,LMNA,TGR,HPGD,BLM,KCND2,KMT2A,MEN1,HSD17B10,ALDH1A1,RECQL,CASP1,PPARG,PTGS2,CYP3A4,TRPV4,KCNK2,FFP,L3MBTL1,USP2,HSPD1,HSPE
1,SLCO1B3,SLCO1B1,CACNA1C,TRPM2,KCNK4,KCNK10,TRPC6,KCNK18,CLCN2,KCNJ5,PRKCZ,KCNK3,CYP1A2,F3,OXER1,F7,PTGS1,FFAR1,LOX1.1,FABP3,KCNB1,FFAR4,ADORA1,TSHR,HNF4A,TRPM8,CASP6,SRD5A2,AMPC}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein","Ion channel","Auxiliary transport protein","Epigenetic regulator","Other nuclear protein",Transporter,Protease,"Nuclear
 receptor",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Fatty acid binding protein family","Cytochrome P450",Eraser,Reader,Transferase,"Electrochemical transporter","Other ion channel",Kinase
,"Cysteine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Lysine demethylase",Bromodomain,"Cytochrome P450 family 3","Transient receptor potential c
hannel","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Voltage-gated calcium channel","Chloride channel","Protein Kinase","Cytochrome P450 family 1","Cysteine protease 
CA clan","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","Inwardly rectifying potassium channel","Cytochrome P450 family 19A","Jumonji domain-containing",
"Voltage-gated potassium channel","Cysteine protease CD clan","Cytochrome P450 family 3A","Two-pore domain potassium channel","MBT domain","SLC21/SLCO family of organic anion transporting polypeptides
","ClC chloride channel","AGC protein kinase group","Cytochrome P450 family 1A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfami
ly 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 2","Cytochrome P450 19A1","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome
 P450 3A4","Cysteine protease C19 family","AGC protein kinase PKC family","Cytochrome P450 1A1","AGC protein kinase PKC iota subfamily","Membrane receptor","Family A G protein-coupled receptor","Small
 molecule receptor (family A GPCR)","Serine protease","Lipid-like ligand receptor (family A GPCR)","Serine protease PA clan","Leukotriene receptor","Serine protease S1A subfamily","Peptide receptor (f
amily A GPCR)","Nucleotide-like receptor (family A GPCR)","Glycohormone receptor","Free fatty acid receptor","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Other protein targets",Transporters,"Nuclear hormone receptors","Eicosanoid turnover","Voltage-gated ion channels","Fatty acid-binding proteins","Cytochrome P450","C
hromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","Other ion channels","Kinases (EC 2.7.x.x)","1C. Peroxisome proliferator-activated receptors","1F. Retinoi
c acid-related orphans",Lipoxygenases,"Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","Prostaglandin synthases","CD: Cysteine (C) Peptidases",Cycloox
ygenase,"CYP3 family","Transient Receptor Potential channels","CA: Cysteine (C) Peptidases","SLCO family of organic anion transporting polypeptides","Voltage-gated calcium channels","Chloride channels
","AGC: Containing PKA",PKG,"PKC families","CYP1 family","Inwardly rectifying potassium channels","Voltage-gated potassium channels","C14: Caspase","Two P domain potassium channels","C19: Ubiquitin-sp
ecific protease","ClC family","Protein kinase C (PKC) family","Iota subfamily","G protein-coupled receptors","Leukotriene receptors","Free fatty acid receptors","Adenosine receptors","Glycoprotein hor
mone receptors","2A. Hepatocyte nuclear factor-4 receptors","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Cell Cycle","Muscle contraction","Transport of small molecules","Developmental Biology","Signal Transduction","Transmissio
n across Chemical Synapses","Metabolism of lipids","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Biological oxida
tions",Mitotic,"Cardiac conduction","Metabolism of amino acids and derivatives","Ion channel transport","Potassium Channels","Nervous system development","Signaling by Nuclear Receptors","Neurotransmi
tter receptors and postsynaptic signal transmission","Metabolism of steroids","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SP
Ms)","Pyruvate metabolism and Citric Acid (TCA) cycle","Triglyceride metabolism","Phase I - Functionalization of compounds","M Phase","Homology Directed Repair","Phase 1 - inactivation of fast Na+ cha
nnels","Branched-chain amino acid catabolism","Stimuli-sensing channels","Tandem pore domain potassium channels","Axon guidance","ESR-mediated signaling","Activation of NMDA receptors and postsynaptic
 events","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","GABA receptor activation","Triglyceri
de catabolism","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Ethanol oxidation","Transcriptional Regulation by TP53","Transcriptional Regulation by MECP2","TRP channels","TWIK related potassium channel (TREK)","Bile acid and bile salt metabolism","NCAM
 signaling for neurite out-growth","Netrin-1 signaling","TWIK-related spinal cord K+ channel (TRESK)","Extra-nuclear estrogen signaling","TWIK-releated acid-sensitive K+ channel (TASK)","Post NMDA rec
eptor activation events","Activation of gene expression by SREBF (SREBP)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of pyruvate dehydrogenase (PDH)
 complex","GABA B receptor activation","Endogenous sterols","Mitotic Anaphase","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","TP53 Regulates Transcription of Cell D
eath Genes","MECP2 regulates transcription factors","Biosynthesis of maresins","Regulation of TP53 Activity","Recycling of bile acids and salts","NCAM1 interactions","Role of second messengers in netr
in-1 signaling","Estrogen-stimulated signaling through PRKCZ",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of GABAB recep
tors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Regulation 
of TP53 Activity through Methylation","Regulation of TP53 Expression and Degradation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Inhibition  of voltage gated Ca2+ channels via
 Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Signaling by Receptor Tyros
ine Kinases","Signaling by GPCR","Signaling by NTRKs","GPCR ligand binding","Fatty acid metabolism","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Nu
clear Events (kinase and transcription factor activation)","Eicosanoid ligand-binding receptors","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","NGF-stimulated transcription",Disease,"Integr
ation of energy metabolism","Infectious disease","Regulation of insulin secretion","Leishmania infection","Free fatty acids regulate insulin secretion","Glucagon-like Peptide-1 (GLP1) regulates insuli
n secretion","Leishmania parasite growth and survival","Nuclear Receptor transcription pathway","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Free fatty acid receptors","Nucleotide-
like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Metabolism of ster
oid hormones","Androgen biosynthesis"}

> <broad_targets>
{FABP4,FFAR1,FFAR4,HNF4A,KCNB1,PPARG,TRPM8}

> <broad_moa>
{"oxidative stress inducer"}

> <synonyms>
{"AMMALINOLENIC ACI",HMS3402C20,"gamma-Linolenic acid","gammaLinolenic acid","GAMOLENIC ACID",506-26-3,506263,"(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid","(6Z,9Z,12Z)octadeca6,9,12trienoic acid","(Z,Z
,Z)-6,9,12-Octadecatrienoic acid","(Z,Z,Z)6,9,12Octadecatrienoic acid","(6,9,12)-linolenic acid","(6,9,12)linolenic acid","CCRIS 7668","all-cis-6,9,12-Octadecatrienoic acid","allcis6,9,12Octadecatrien
oic acid","gamoleic a",T4868,T4P2931,"Linoleic acid"}

> <pdid>
PD160583

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5280933}

$$$$
CCI_2022
  SciTegic11012413012D

 13 11  0  0  1  0            999 V2000
   11.5999    0.3750    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
32630

> <plate>
HYCPK24643

> <well>
E6

> <supplier_cmpd_name>
Glucosamine (hydrochloride)

> <ctcr_id>
16167

> <supplier_cmpd_id>
HY-N0733

> <smiles>
Cl.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D-(+)-Glucosamine hydrochloride","Chitosamine hydrochloride",HY-N0733,"Glucosamine (hydrochloride)","Glucosamine (hydrochloride)"}

> <pdid>
PD144372

> <targets>
{Autophagy,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Reactive Oxygen Species}

> <classes>
{Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.1848    6.2530    0.0000 O   0  0
   -0.7949    7.6233    0.0000 C   0  0
   -2.2867    7.4665    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    3.7990    1.1250    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  2  3
 12  3  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21  1  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
M  CHG  2   3   1  25  -1
M  END
> <name>
CCI_2022

> <id>
32631

> <plate>
HYCPK24646

> <well>
A8

> <supplier_cmpd_name>
Coptisine (chloride)

> <ctcr_id>
12964

> <supplier_cmpd_id>
HY-N0736

> <smiles>
C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6.[Cl-]

> <pd_targets>
{NA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"COPTISINE CHLORIDE",6020-18-4,6020184,"Coptisine, chloride","Coptisine (chloride)","Coptisine hydrochloride","6020-18-4 (chloride)","6020184 (chloride)","Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizi
nium, 6,7-dihydro-, chloride","Bis(1,3)benzodioxolo(5,6a:4',5'g)quinolizinium, 6,7dihydro, chloride",C19H14ClNO4,Coptisine-chloride,Coptisinechloride,Co,T5S0056,"Coptisine chloride"}

> <pdid>
PD087526

> <targets>
{Others,Bacterial,"Indoleamine 2,3-Dioxygenase (IDO)",Influenza Virus}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72321}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.9786   -1.0577    0.0000 C   0  0
   -5.7073    1.5264    0.0000 N   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15  9  1  0
  7 16  2  0
 16  3  1  0
M  END
> <name>
CCI_2022

> <id>
32632

> <plate>
HYCPK24638

> <well>
L16

> <supplier_cmpd_name>
Harmine

> <ctcr_id>
1401

> <supplier_cmpd_id>
HY-N0737A

> <smiles>
COc1ccc2c([nH]c3c(C)nccc23)c1

> <pd_targets>
{HTR2C,HTR6,ADRA2A,ALDH1A1,HPGD,CYP1A2,CLK1,DYRK1A,CCNT1,CDK9,NISCH,DYRK2,DYRK3,ACHE,DYRK4,CSNK1D,KDM4E,CCNA1,CCNA2,CDK2,MAOA,HSD17B10,CYP2D6,ADRA2B,ADRA2C,DYRK1B,HTR2A,HASPIN,RORC,CYP3A4,CSNK1E,PIM3,
SLC6A2,CDK5,CDK5R1,GSK3-BETA,GSK3A,CLK4,KLK7,CCNB1,CCNB2,CCNB3,CDK1,HTR7,CLK2,HIF1A,ABCG2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor",Transporter,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Kinase,Hydrolase,
Eraser,"Nuclear receptor","Electrochemical transporter",Protease,"Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Protein Kinase","Lysine demethylase"
,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Serine protease","Cysteine protease","ATP-binding cassette","Monoami
ne receptor","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2D","Other protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","CAMK protein kinase group","SLC06 neurotransmitter transporter family","Serine protease PA clan","Cysteine protease CA clan","ABCG subfamily","
Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CMGC protein kinase CDK family","CK1 protein kinase CK1 family","Cyt
ochrome P450 2D6","Other protein kinase Haspin family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMGC protein kinase GSK family","
Serine protease S1A subfamily","Cysteine protease C1A family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDC2
 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Chromatin modifying enzymes","Catecholamine turno
ver","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Peptidases and proteinases","ATP-binding cassette transporter family","5-Hydroxytryptamine receptors",Adren
oceptors,"Prostaglandin synthases","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Recept
or kinases","1F. Retinoic acid-related orphans","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","SLC6 neurotransmitter transporter family","PA: Serine (S) Peptidases","ABCG subfamil
y","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Other protein kinases","PIM family","Monoamine transporter subfamily","S1
: Chymotrypsin","Dyrk1 subfamily","Dyrk2 subfamily","Haspin family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Extracellular matrix organization","Cellular responses to external stimuli","Signaling by GPCR","Infectious di
sease","Biological oxidations","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Disorders of transmembrane transporters","Degradation of th
e extracellular matrix","Cellular responses to stress","Abacavir transport and metabolism","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of spec
ialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Branched-chain amino acid catabolism",
"SLC transporter disorders","Cellular response to hypoxia","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Ethanol oxidation","Bios
ynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G0 and Early G1","Transcriptional Regulation by TP53","Glycerophospholipid biosynthesis","G2/M Transition","Amine Oxidase 
reactions","Transcriptional regulation by RUNX3","Defective SLC6A2 causes orthostatic intolerance (OI)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding
 receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PC","Centrosome maturation
","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Serotonin receptors","ADORA2B mediated ant
i-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HARMINE,442-51-3,442513,"7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole","7Methoxy1methyl9Hpyrido(3,4b)indole",Banisterine,Telepathine,Leucoharmine,Yageine,Yajeine,Harmin,"9H-Pyrido(3,4-b)indole, 7-methox
y-1-methyl-","9HPyrido(3,4b)indole, 7methoxy1methyl",7-Methoxy-1-methyl-9H-beta-carboline,7Methoxy1methyl9Hbetacarboline,Banisterin,Telepathin,Yagein,1-Methyl-7-met,1Methyl7met,T1711,T2811,1500867,Har
mine,"Harmine hydrochloride"}

> <pdid>
PD001545

> <targets>
{DYRK1A,MAO,"5-HT Receptor",DYRK}

> <classes>
{CNS stimulant,antiparkinsonian,GPCR/G Protein,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280953}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  3
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0160   -3.6157    0.0000 O   0  0
   -3.1202   -2.0921    0.0000 O   0  0
    2.2393   -0.8534    0.0000 C   0  0
    4.7271   -1.1702    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  2 10  1  0
M  CHG  2   2   1  11  -1
M  END
> <name>
CCI_2022

> <id>
32633

> <plate>
HYCPK24643

> <well>
C22

> <supplier_cmpd_name>
Stachydrine hydrochloride

> <ctcr_id>
12298

> <supplier_cmpd_id>
HY-N0738

> <smiles>
C[N+]1(CCC[C@H]1C(=O)O)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Stachydrine hydrochloride",4136-37-2,4136372,UNII-19Z024IC5E,UNII19Z024IC5E,"Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)-","Pyrrolidinium, 2carboxy1,1dimethyl, chloride, (S)",19Z024IC5E,"(
S)-2-Carboxy-1,1-dimethylpyrrolidin-1-ium chloride","(S)2Carboxy1,1dimethylpyrrolidin1ium chloride","(S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride","(S)2Carboxy1,1dimethylpyrrolidinium chloride",T3
251,"Stachydrine Hydrochloride"}

> <pdid>
PD039753

> <targets>
{NF-¦ÊB,NF-ºB}

> <classes>
{NF-¦ÊB,NF-ºB}

> <pubchem_cids>
{44150282}

$$$$
CCI_2022
  SciTegic11012413012D

 19 22  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  3  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
    2.5981    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
 10  9  1  1
 10  1  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
  6 18  1  6
  1 19  1  6
M  CHG  2   1   1  19  -1
M  END
> <name>
CCI_2022

> <id>
32634

> <plate>
HYCPK24634

> <well>
J6

> <supplier_cmpd_name>
Oxysophocarpine

> <ctcr_id>
12773

> <supplier_cmpd_id>
HY-N0746

> <smiles>
[N@+]12(CCC[C@@H]3[C@@H]4N(C[C@@H]([C@H]13)CCC2)C(=O)C=CC4)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC238809354,T2786,Oxysophocarpine}

> <pdid>
PD056394

> <targets>
{PGE2,Others}

> <classes>
{GPCR/G Protein,Others}

> <pubchem_cids>
{124708540}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
   -3.2054    1.9286    0.0000 C   0  0
   -1.7200    1.7200    0.0000 C   0  0  1  0  0  0
   -1.1200    0.3000    0.0000 C   0  0
    0.3628    0.0734    0.0000 O   0  0
   -2.1200   -0.8800    0.0000 O   0  0
   -1.5600   -2.2900    0.0000 C   0  0  2  0  0  0
   -2.4600   -3.5300    0.0000 C   0  0
   -1.5600   -4.7600    0.0000 C   0  0
   -0.1100   -4.2900    0.0000 N   0  0
    1.3400   -4.7800    0.0000 C   0  0
    2.2300   -3.5900    0.0000 C   0  0
    1.3300   -2.3100    0.0000 C   0  0
    1.9900   -0.9400    0.0000 C   0  0
    1.1200    0.3100    0.0000 O   0  0
    1.8100    1.6900    0.0000 C   0  0
    3.3041    1.8227    0.0000 O   0  0
    0.9000    2.9100    0.0000 C   0  0  2  0  0  0
    0.0395    4.1387    0.0000 C   0  0
    2.3993    2.9550    0.0000 O   0  0
   -0.7600    2.9100    0.0000 C   0  0  1  0  0  0
   -0.1544    1.5377    0.0000 C   0  0
   -2.2583    2.9809    0.0000 O   0  0
   -0.1100   -2.7600    0.0000 C   0  0  2  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 17 20  1  0
 20  2  1  0
 20 21  1  6
 20 22  1  0
 23 12  1  1
 23  6  1  0
 23  9  1  0
M  END
> <name>
CCI_2022

> <id>
32635

> <plate>
HYCPK24634

> <well>
J8

> <supplier_cmpd_name>
Monocrotaline

> <ctcr_id>
470

> <supplier_cmpd_id>
HY-N0750

> <smiles>
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"antitumor agent"}

> <synonyms>
{monocrotaline,315-22-0,315220,Crotaline,Monocrotalin,UNII-73077K8HYV,UNII73077K8HYV,CHEBI:6980,"Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate","Retronecine cyclic 2,3dihydroxy2,3,4trimeth
ylglutarate","14,19-Dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione","14,19Dihydro12,13dihydroxy20norcrotolanan11,15dione",73077K8HYV,"NSC 28693",NCGC00164256-01,NCGC0016425601,NCI-C564,NCIC564,T
2803,1502252,Monocrotaline,MONOCROTALINE}

> <pdid>
PD001333

> <targets>
{Others}

> <classes>
{antineoplastic,insect sterilant,Others}

> <pubchem_cids>
{9415}

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    0.3340    1.2824    0.0000 C   0  0
    1.7696    1.7171    0.0000 C   0  0
    2.1105    3.1778    0.0000 O   0  0
    2.8642    0.6902    0.0000 O   0  0
    2.5231   -0.7713    0.0000 C   0  0
    1.0197   -0.6897    0.0000 C   0  0
    0.4185   -1.9864    0.0000 C   0  0
    1.6226   -2.7208    0.0000 C   0  0
    2.8016   -3.4913    0.0000 C   0  0  2  0  0  0
    2.7951   -4.9833    0.0000 O   0  0
    4.0916   -5.7394    0.0000 C   0  0
    5.3937   -4.9947    0.0000 C   0  0
    4.0860   -7.2394    0.0000 O   0  0
    3.2509   -1.9754    0.0000 C   0  0
    2.5012   -1.3137    0.0000 C   0  0
    4.6224   -1.3751    0.0000 C   0  0
    4.7327    0.2161    0.0000 C   0  0  1  0  0  0
    5.9520    1.0635    0.0000 O   0  0
    5.5623    2.5120    0.0000 C   0  0
    6.5051    3.6787    0.0000 O   0  0
    4.0643    2.5889    0.0000 C   0  0
    3.2664    3.8591    0.0000 C   0  0
    3.4895    1.2209    0.0000 C   0  0  2  0  0  0
    2.1559    0.5422    0.0000 C   0  0  1  0  0  0
    0.6068    0.6396    0.0000 C   0  0
    1.0494   -0.4819    0.0000 O   0  0
   -0.4496   -0.5554    0.0000 C   0  0
   -1.1347   -1.8898    0.0000 O   0  0
   -1.2636    0.7056    0.0000 C   0  0
   -0.5785    2.0400    0.0000 C   0  0
   -2.7626    0.6321    0.0000 C   0  0
   -3.5766    1.8931    0.0000 C   0  0
   -5.0748    1.8196    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  2  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 23 21  1  1
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25  6  1  0
 24 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
32636

> <plate>
HYCPK24634

> <well>
J10

> <supplier_cmpd_name>
Eupalinolide B

> <ctcr_id>
12640

> <supplier_cmpd_id>
HY-N0753

> <smiles>
CC(=O)OC\C1=C/C[C@H](OC(C)=O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C1)OC(=O)C(\C)=C\CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Eupalinolide A","Eupalinolide B",877822-41-8,877822418,C24H30O9,Eupalinolide-A,EupalinolideA,DTXSID50855825,HY-N0753,HYN0753,ZINC100067617,CS-0009781,CS0009781,N2752,Y0078,T6S2238}

> <pdid>
PD086970

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71463992}

$$$$
CCI_2022
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    2.5975    1.4911    0.0000 C   0  0
    3.8965    0.7410    0.0000 C   0  0  2  0  0  0
    3.8964   -0.7590    0.0000 O   0  0
    5.1955   -1.5091    0.0000 C   0  0  1  0  0  0
    5.1924   -3.0099    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5795   -7.5040    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0156   -7.4981    0.0000 O   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
    6.4945   -0.7591    0.0000 C   0  0  2  0  0  0
    7.7935   -1.5091    0.0000 O   0  0
    6.4946    0.7409    0.0000 C   0  0  2  0  0  0
    7.7936    1.4909    0.0000 O   0  0
    5.1956    1.4910    0.0000 C   0  0  1  0  0  0
    5.1956    2.9910    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 21  1  0
 27 28  2  0
 28 17  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
CCI_2022

> <id>
32637

> <plate>
HYCPK24644

> <well>
F9

> <supplier_cmpd_name>
Rhoifolin

> <ctcr_id>
6363

> <supplier_cmpd_id>
HY-N0755

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhoifolin,17306-46-6,17306466,Rhoifoloside,"Apigenin 7-O-neohesperidoside","Apigenin 7Oneohesperidoside",Apigenin-7-O-rhamnoglucoside,Apigenin7Orhamnoglucoside,UNII-K86F9AKS2A,UNIIK86F9AKS2A,Apigenin
-7-O-neohesperidoside,Apigenin7Oneohesperidoside,K86F9AKS2A,CHEBI:31227,MFCD00016773,"EINECS 241-335-4","EINECS 2413354","NSC 649413",Spectrum_001547,Spectrum001547,Spectrum-001547,"Spectrum 001547",S
pecPlus_000505,SpecPlus000505,SpecPlus-000505,"SpecPlus 000505",Spec,T2755,1504075,RHOIFOLIN}

> <pdid>
PD000752

> <targets>
{Autophagy,GLUT,Insulin Receptor,NF-ºB,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway,Membrane Transporter/Ion Channel,NF-ºB,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5282150}

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  4  8  1  0
  8  9  2  0
  9  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
M  END
> <name>
CCI_2022

> <id>
32638

> <plate>
HYCPK24645

> <well>
E9

> <supplier_cmpd_name>
Angelicin

> <ctcr_id>
13352

> <supplier_cmpd_id>
HY-N0763

> <smiles>
c1cc2c(cco2)c2c1ccc(=O)o2

> <pd_targets>
{ACHE,MAOA,NFKB1,MAOB}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover","Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Phospholipid metabolism","Phase I - Functionalization of compounds","Signaling by Inte
rleukins","Glycerophospholipid biosynthesis","Amine Oxidase reactions","Interleukin-1 family signaling","Synthesis of PC","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","In
terleukin-1 signaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Angelicin,ISOPSORALEN,523-50-2,523502,"2H-Furo(2,3-H)chromen-2-one","2HFuro(2,3H)chromen2one","furo(2,3-h)chromen-2-one","furo(2,3h)chromen2one",Angecin,"2-Oxo-(2H)-furo(2,3-h)-1-benzopyran","2Oxo(2H
)furo(2,3h)1benzopyran",Isopsoralin,"Furo(2,3-h)coumarin","Furo(2,3h)coumarin",Angelecin,"Angelicin (coumarin derivative)",2H-Furo(2,2HFuro(2,3-H)-1-benzopyran-2-,3H)1benzopyran2,T2875,Isopsoralen}

> <pdid>
PD019670

> <targets>
{Others,Apoptosis,Virus Protease}

> <classes>
{Immunology/Inflammation,Anti-infection,Apoptosis}

> <pubchem_cids>
{10658}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18  3  1  0
 18 12  2  0
M  END
> <name>
CCI_2022

> <id>
32639

> <plate>
HYCPK24645

> <well>
E7

> <supplier_cmpd_name>
Isopimpinellin

> <ctcr_id>
3538

> <supplier_cmpd_id>
HY-N0769

> <smiles>
COc1c2occc2c(OC)c3C=CC(=O)Oc13

> <pd_targets>
{ALDH1A1,ALOX15,CYP3A4,KDM4E,POLB,HPGD,CYP1B1,CYP1A1,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4","Epigenetic regulator",Eraser,"Lysine demethylase","Cytochrome P450 family 1","Jum
onji domain-containing","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Cytochrome P450 1B1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP3 family","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of D
PA-derived SPMs","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPM
s","DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate t
ype","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Endogenous sterols",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isopimpinellin,482-27-9,482279,"5,8-Dimethoxypsoralen","5,8Dimethoxypsoralen","5,8-Dimethoxypsoralene","5,8Dimethoxypsoralene","4,9-dimethoxyfuro(3,2-g)chromen-7-one","4,9dimethoxyfuro(3,2g)chromen7o
ne","4,9-Dimethoxy-furo(3,2-g)chromen-7-one","4,9Dimethoxyfuro(3,2g)chromen7one","4,9-Dimethoxy-7H-furo(3,2-g)chromen-7-one","4,9Dimethoxy7Hfuro(3,2g)chromen7one",7H-Furo(3,7HFuro(3,2-g)(1)benzopyran-
7-one,2g)(1)benzopyran7one,4,9-di,9di,T4593,300012,ISOPIMPINELLIN}

> <pdid>
PD002053

> <targets>
{DNA/RNA Synthesis,Parasite}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{68079}

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -1.7117    6.2067    0.0000 C   0  0
   -0.2898    5.7291    0.0000 O   0  0
    0.0087    4.2583    0.0000 C   0  0
    1.4315    3.7805    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    2.3700   -2.2300    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    3.5100    0.3100    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    5.7329    2.3666    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
    2.5543    4.7764    0.0000 C   0  0
    3.9772    4.3017    0.0000 O   0  0
    2.2542    6.2469    0.0000 O   0  0
    3.3763    7.2422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
32640

> <plate>
HYCPK24637

> <well>
C17

> <supplier_cmpd_name>
Isocorynoxeine

> <ctcr_id>
12042

> <supplier_cmpd_id>
HY-N0775

> <smiles>
COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{51014-29-0,51014290,630-94-4,630944,FT-0689653,FT0689653,T6S0655,T6S0654,Corynoxeine,Isocorynoxeine}

> <pdid>
PD086904

> <targets>
{5-HT,5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{73081505}

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
  4 23  1  0
M  END
> <name>
CCI_2022

> <id>
32641

> <plate>
HYCPK24644

> <well>
H17

> <supplier_cmpd_name>
Isorhamnetin

> <ctcr_id>
12243

> <supplier_cmpd_id>
HY-N0776

> <smiles>
COc1c(ccc(c1)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O

> <pd_targets>
{CA12,CYP1A2,MAPK14,MAPK10,CA4,CA2,FABG,CYP1B1,KMT2A,MEN1,IP6K2,CA7,CYP1A1,XDH,AURKB,FABI,IPMK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Lyase,"Cytochrome P450",Kinase,Reader,Transferase,Oxidoreductase,"Cytochrome P450 family 1","Protein Kinase",Bromodomain,"Cytochrome P450 family 1A","CMGC protein kinase
 group","Cytochrome P450 family 1B","Other protein kinase group","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Cytochrome P450 1B1","Other protein kinase AUR family","CMGC protein kinase p3
8 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Cytochrome P450","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Catalytic receptors","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recepto
r kinases","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","p38 subfamily","JNK subfamily","Aurora kinase (Aur) family"}

> <pathway_reactome>
{Metabolism,"Immune System","Transport of small molecules","Cell Cycle","Reversible hydration of carbon dioxide","Biological oxidations","Innate Immune System","O2/CO2 exchange in erythrocytes","Cytok
ine Signaling in Immune system","Metabolism of nucleotides",Mitotic,"Inositol phosphate metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Erythrocytes take up carbo
n dioxide and release oxygen","Interferon Signaling","Nucleobase catabolism","M Phase","Synthesis of IPs in the nucleus","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cas
cade","Interferon alpha/beta signaling","Purine catabolism","Mitotic Metaphase and Anaphase",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Endogenous sterols","Mitotic Anaphase","Aromatic 
amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Separation of Sister Chromatids","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family
 of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isorhamnetin,480-19-3,480193,3-Methylquercetin,3Methylquercetin,Isorhamnetol,"Quercetin 3'-methyl ether","Quercetin 3'methyl ether",3'-Methoxyquercetin,3'Methoxyquercetin,isorhamnetine,3'-O-Methylque
rcetin,3'OMethylquercetin,"3'-Methoxy-3,4',5,7-tetrahydroxyflavone","3'Methoxy3,4',5,7tetrahydroxyflavone",3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one,7Trihydroxy2(4hydroxy3methoxy
phenyl)4Hchromen4one,T2836}

> <pdid>
PD018337

> <targets>
{MEK,PI3K,Endogenous Metabolite}

> <classes>
{MAPK,PI3K/Akt/mTOR,MAPK/ERK Pathway,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281654}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -0.0156    5.9928    0.0000 C   0  0
   -1.3110    5.2364    0.0000 O   0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    5.1932    3.0131    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 13  1  0
 22 23  1  1
 11 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 26  1  0
 33 34  1  0
 34 10  1  0
M  END
> <name>
CCI_2022

> <id>
32642

> <plate>
HYCPK24634

> <well>
J12

> <supplier_cmpd_name>
Isorhamnetin-3-O-glucoside

> <ctcr_id>
14168

> <supplier_cmpd_id>
HY-N0777

> <smiles>
COc1cc(ccc1O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)c4c(O)cc(O)cc4O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0777,Isorhamnetin-3-O-glucoside,Isorhamnetin-3-O-glucoside}

> <pdid>
PD054500

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.7124   -4.0030    0.0000 O   0  0
    3.1023   -5.3733    0.0000 C   0  0
    3.8523   -6.6723    0.0000 O   0  0
    1.6105   -5.2165    0.0000 C   0  0
    0.6067   -6.3311    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  1
 12  2  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
32643

> <plate>
HYCPK24641

> <well>
F12

> <supplier_cmpd_name>
Isoalantolactone

> <ctcr_id>
11403

> <supplier_cmpd_id>
HY-N0780

> <smiles>
C[C@]12CCCC(=C)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)C1=C

> <pd_targets>
{MYB}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoalantolactone,470-17-7,470177,iso-alantolacton,isoalantolacton,CHEBI:5981,UNII-BYH07P620U,UNIIBYH07P620U,BYH07P620U,"Eudesma-4(14),11(13)-dien-12-oic acid, 8-beta-hydroxy-, gamma-lactone","Eudesma
4(14),11(13)dien12oic acid, 8betahydroxy, gammalactone",NSC241036,iso-alantolactone,isoalantolactone,Isohelenin,"eudesma-4(14),11(13)-dieno-12,8beta-olactone","eudesma4(14),11(13)dieno12,8betaolactone
",T2829}

> <pdid>
PD052533

> <targets>
{Apoptosis,Autophagy,Bacterial,Endogenous Metabolite}

> <classes>
{Apoptosis,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{73285}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4965    0.7465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 14 23  1  0
  4 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
32644

> <plate>
HYCPK24638

> <well>
F11

> <supplier_cmpd_name>
Eupatilin

> <ctcr_id>
11235

> <supplier_cmpd_id>
HY-N0783

> <smiles>
COc1c(cc(cc1)c1cc(=O)c2c(c(c(cc2o1)O)OC)O)OC

> <pd_targets>
{OPRM1,OPRD1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","GPCR ligand binding","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Opioid Signalling","Peptide ligand
-binding receptors","G-protein activation"}

> <broad_targets>
{}

> <broad_moa>
{"mucus protecting agent"}

> <synonyms>
{Eupatilin,22368-21-4,22368214,Euptailin,"5,7-Dihydroxy-3',4',6-trimethoxyflavone","5,7Dihydroxy3',4',6trimethoxyflavone",CHEBI:4932,UNII-4D58O05490,UNII4D58O05490,"2-(3,4-dimethoxyphenyl)-5,7-dihydro
xy-6-methoxychromen-4-one","2(3,4dimethoxyphenyl)5,7dihydroxy6methoxychromen4one",CHEMBL312750,4D58O05490,"NSC 122413",SCHEMBL1033509,"Eupatilin, >=98 (HPLC)",DTXSI,T3362}

> <pdid>
PD017172

> <targets>
{Autophagy,PPAR}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5273755}

$$$$
CCI_2022
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
    1.3258   -1.4931    0.0000 C   0  0
    2.6400   -0.7700    0.0000 C   0  0  2  0  0  0
    3.8100   -1.3900    0.0000 C   0  0
    4.1081   -2.8601    0.0000 O   0  0
    4.3800   -0.6900    0.0000 O   0  0
    3.9700    0.2400    0.0000 C   0  0
    2.7300    1.5000    0.0000 C   0  0  2  0  0  0
    3.0900    2.9562    0.0000 O   0  0
    0.6600    0.8400    0.0000 C   0  0
   -0.5100    1.5800    0.0000 C   0  0  2  0  0  0
    0.2400    3.0100    0.0000 O   0  0
    1.2700    2.6700    0.0000 C   0  0
    2.4490    3.5973    0.0000 O   0  0
    1.4800    0.0800    0.0000 C   0  0  2  0  0  0
    1.1100   -0.8600    0.0000 O   0  0
    0.0000   -0.7300    0.0000 C   0  0  2  0  0  0
   -0.6700   -1.8700    0.0000 O   0  0
   -1.7000   -1.8700    0.0000 C   0  0
   -2.6546   -3.0271    0.0000 O   0  0
   -1.9400   -0.6300    0.0000 C   0  0  2  0  0  0
   -3.3537   -0.1287    0.0000 O   0  0
   -0.7600    0.3600    0.0000 C   0  0  2  0  0  0
   -3.6100    0.9900    0.0000 C   0  0  1  0  0  0
   -1.5200    0.9900    0.0000 C   0  0  1  0  0  0
   -1.1281   -0.4579    0.0000 O   0  0
   -5.0763    1.0326    0.0000 C   0  0
   -5.8686   -0.2411    0.0000 C   0  0
   -5.7837    2.3554    0.0000 C   0  0
   -6.5755    1.0816    0.0000 C   0  0
    2.7300    0.3900    0.0000 C   0  0  1  0  0  0
    1.7607   -0.7548    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 14 12  1  6
 14  9  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  9  1  6
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
 24 25  1  6
 23 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14 30  1  0
 30  2  1  0
 30  6  1  0
 30 31  1  1
M  END
> <name>
CCI_2022

> <id>
32645

> <plate>
HYCPK24643

> <well>
D14

> <supplier_cmpd_name>
Ginkgolide C

> <ctcr_id>
3005

> <supplier_cmpd_id>
HY-N0785

> <smiles>
C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]3(O[C@@H]6OC(=O)[C@H](O)[C@]46[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <pd_targets>
{PTAFR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","PAF receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Platelet-activating factor receptor"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001180,Spectrum001180,Spectrum-001180,"Spectrum 001180",SpecPlus_000376,SpecPlus000376,SpecPlus-000376,"SpecPlus 000376",Spectrum2_001378,Spectrum2001378,Spectrum2-001378,"Spectrum2 001378",
Spectrum3_001414,Spectrum3001414,Spectrum3-001414,"Spectrum3 001414",Spectrum4_001878,Spectrum4001878,Spectrum4-001878,"Spectrum4 001878",Spectrum5_000476,Spectrum5000476,Spectrum5-000476,"Spectrum5 0
00476",BSPBio_003088,BSPBio003088,BSPBio-003088,"BSPBio 003088",KBioGR_002379,KBioGR002379,KBioGR-002379,"KBioGR 002379",KBioSS_001660,KBioSS001660,KBioSS-001660,"KBioSS 001660",DivK1c_006472,DivK1c00
6472,DivK1c-006472,"DivK1c 006472",SPECTRUM1500984,SPBio_001336,SPBio001336,SPBio-001336,"SPBio 001336",KBio1_001416,KBio1001416,KBio1-001416,"KBio1 001416",KBio2_001660,KBio2001660,KBio2-001660,"KBio
2 001660",KBio2_004228,KBio2004228,KBio2-004228,"KBio2 004228",KBio2_006796,KBio2006796,KBio2-006796,"KBio2 006796",KBio3_,KBio3,KBio3-,T2750,1500984,"Ginkgolide C","GINKGOLIDE A"}

> <pdid>
PD008871

> <targets>
{AMPK,Endogenous Metabolite,MMP,Sirtuin}

> <classes>
{antibacterial,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{6708664}

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    1.2626   -2.2300    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.5629    0.0216    0.0000 C   0  0
    2.5262    1.5212    0.0000 C   0  0
    3.8064    2.3028    0.0000 C   0  0
    3.7697    3.8023    0.0000 O   0  0
    5.1235    1.5848    0.0000 C   0  0
    6.4037    2.3664    0.0000 O   0  0
    5.1602    0.0853    0.0000 C   0  0
    3.8799   -0.6963    0.0000 C   0  0
    2.5235   -3.0440    0.0000 C   0  0
    2.4774   -4.5421    0.0000 C   0  0
    3.7528   -5.3316    0.0000 O   0  0
    5.0742   -4.6217    0.0000 C   0  0
    5.1202   -3.1224    0.0000 C   0  0
    3.8447   -2.3330    0.0000 C   0  0
    6.4416   -2.4126    0.0000 C   0  0
    6.4875   -0.9133    0.0000 O   0  0
    7.7170   -3.2020    0.0000 C   0  0
    7.6711   -4.7013    0.0000 C   0  0
    8.9465   -5.4907    0.0000 O   0  0
    6.3497   -5.4111    0.0000 C   0  0
    1.1553   -5.2523    0.0000 C   0  0
   -0.1215   -4.4649    0.0000 C   0  0
   -1.4418   -5.1768    0.0000 C   0  0
   -2.7185   -4.3894    0.0000 O   0  0
   -1.4854   -6.6762    0.0000 C   0  0
   -2.8057   -7.3881    0.0000 O   0  0
   -0.2087   -7.4636    0.0000 C   0  0
    1.1116   -6.7517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  4  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 27  1  0
 25 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 36  1  0
M  END
> <name>
CCI_2022

> <id>
32646

> <plate>
HYCPK24636

> <well>
O21

> <supplier_cmpd_name>
Proanthocyanidins

> <ctcr_id>
11065

> <supplier_cmpd_id>
HY-N0794

> <smiles>
O(C1(Oc2c(C(O)C1O)c(O)cc(O)c2)c1cc(O)c(O)cc1)C1C(Oc2c(C1)c(O)cc(O)c2)c1cc(O)c(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Procyanidin,4852-22-6,4852226,20347-71-1,20347711,Procyanidins,"BRN 1675863","Procyanidin, Technical grade",SCHEMBL15091123,DTXSID90858698,CHEBI:166895,BCP25503,HY-N0794,HYN0794,C31H28O12,MFCD0166285
1,s5105,AKOS025402316,AC-8032,AC8032,CCG-270176,CCG270176,CCG-270178,CCG270178,AK321485,CS,T2849,Proanthocyanidins}

> <pdid>
PD056281

> <targets>
{Antioxidant,Bacterial,Fungal}

> <classes>
{oxidation-reduction,Anti-infection}

> <pubchem_cids>
{107876}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.4266   -6.2302    0.0000 C   0  0
   -1.8253   -7.6044    0.0000 C   0  0
   -0.3325   -7.4571    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    0.6590   -8.5805    0.0000 C   0  0  2  0  0  0
    2.1292   -8.2827    0.0000 C   0  0
    0.1821  -10.0035    0.0000 C   0  0
    1.1752  -11.1287    0.0000 C   0  0
    0.6983  -12.5518    0.0000 C   0  0
    1.6915  -13.6770    0.0000 C   0  0
    1.2148  -15.0992    0.0000 C   0  0
    3.1616  -13.3791    0.0000 C   0  0
    1.6522   -9.7046    0.0000 O   0  0
   -2.2090   -4.8353    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 13 12  1  6
 13  9  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  1  1  0
 17  5  1  0
 17 18  1  1
 14 19  1  1
 12 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 20 28  1  0
  9 29  1  6
  8 30  1  1
  4 31  1  0
  4 32  1  0
  3 33  1  1
M  END
> <name>
CCI_2022

> <id>
32647

> <plate>
HYCPK24643

> <well>
C14

> <supplier_cmpd_name>
(20S)-Protopanaxadiol

> <ctcr_id>
11423

> <supplier_cmpd_id>
HY-N0797

> <smiles>
C1C[C@@H](C([C@@H]2CC[C@]3([C@@]4(CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]12C)O)[C@](C)(CCC=C(C)C)O)C)C)(C)C)O

> <pd_targets>
{PTPN1,SOAT1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,Transferase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Transport of small molecules","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Generic Transcription Pathway","Plasma lip
oprotein clearance","Transcriptional Regulation by MECP2","LDL clearance","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{20S)PROTOPANAXADIO,(20S)-Protopanaxadiol,(20S)Protopanaxadiol,20-Epiprotopanaxadiol,20Epiprotopanaxadiol,30636-90-9,30636909,20(S)-protopanaxadiol,20(S)protopanaxadiol,Protopanaxadiol,20(S)-APPD,20(S
)APPD,UNII-MR8AEF5T1N,UNIIMR8AEF5T1N,MR8AEF5T1N,CHEMBL375563,CHEBI:75950,"dammar-24-ene-3beta,12beta,20-triol","dammar24ene3beta,12beta,20triol",(20S)-Protopanaxdiol,(20S)Protopanaxdiol,Dammar-24-ene-
3,Dammar24ene3,1,T2799,T3S1513,(20R)-Protopanaxdiol}

> <pdid>
PD011940

> <targets>
{Apoptosis inducer,Apoptosis,P-glycoprotein,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{11213350}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -2.2322    1.5121    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6860    0.7580    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1650   -0.5436    0.0000 O   0  0
   -1.8993   -2.3141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
CCI_2022

> <id>
32648

> <plate>
HYCPK24641

> <well>
K8

> <supplier_cmpd_name>
Camphor

> <ctcr_id>
2838

> <supplier_cmpd_id>
HY-N0808

> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

> <pd_targets>
{TRPV1,TRPV3,TRPA1,TRPM8,ALDH1A1,LMNA,ACHE,CAMC,MAPT,RORC}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel",Enzyme,"Other nuclear protein",Oxidoreductase,Hydrolase,"Cytochrome P450","Cytochrome P450 CAM family","Other cytosoli
c protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels",Enzymes,"Acetylcholine turnover",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels",Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionaliz
ation of compounds","M Phase","Phospholipid metabolism","Ethanol oxidation","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","Mitotic Anaphase","Synthesis of PC","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotr
ansmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA recept
or activation events","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV activator"}

> <synonyms>
{D-CAMPHOR,DCAMPHOR,(+)-Camphor,(+)Camphor,(R)-Camphor,(R)Camphor,(R)-(+)-Camphor,(R)(+)Camphor,464-49-3,464493,"(1R,4R)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one","(1R,4R)1,7,7trimethylbicyclo(2.2.1)
heptan2one",(1R)-(+)-Camphor,(1R)(+)Camphor,(+)-Bornan-2-one,(+)Bornan2one,DL-Camphor,DLCamphor,"(1R,4R)-camphor","(1R,4R)camphor",Camphor(D),"Camphor (1R)",Camphora,d-2-Bornanone,d2Bornanone,(+)-2-Bo
rnanone,(+)2Bornanone,T0882,T2952,TMS2262,1500156,D-Camphor,Camphor,(-)-CAMPHOR,"CAMPHOR (1R)"}

> <pdid>
PD002447

> <targets>
{Influenza Virus,TRP Channel}

> <classes>
{analgesic,antiinfective,antipruritic,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{159055}

$$$$
CCI_2022
  SciTegic11012413012D

 52 59  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1046    1.9283    0.0000 C   0  0
   -5.9744    0.7062    0.0000 C   0  0
   -5.0809   -0.4986    0.0000 C   0  0
   -5.6616   -1.8789    0.0000 C   0  0
   -7.1511   -2.0559    0.0000 C   0  0
   -8.0491   -0.8544    0.0000 C   0  0
   -7.4576    0.5241    0.0000 C   0  0
   -8.3557    1.7256    0.0000 C   0  0
   -9.8452    1.5486    0.0000 C   0  0
  -10.4367    0.1701    0.0000 C   0  0
   -9.5387   -1.0313    0.0000 C   0  0
  -10.1302   -2.4098    0.0000 C   0  0
  -11.6197   -2.5868    0.0000 C   0  0
  -12.5177   -1.3853    0.0000 C   0  0
  -11.9263   -0.0068    0.0000 C   0  0
  -14.0085   -1.5593    0.0000 O   0  0
  -14.9053   -0.3559    0.0000 C   0  0
  -16.3954   -0.5276    0.0000 C   0  0
  -17.2893    0.6769    0.0000 C   0  0
  -16.6930    2.0533    0.0000 C   0  0
  -15.2029    2.2252    0.0000 C   0  0
  -14.3090    1.0206    0.0000 O   0  0
  -14.6035    3.6011    0.0000 C   0  0
  -13.1131    3.7708    0.0000 O   0  0
  -17.5869    3.2579    0.0000 O   0  0
  -18.7794    0.5051    0.0000 O   0  0
  -16.9949   -1.9035    0.0000 O   0  0
  -18.4861   -2.0733    0.0000 C   0  0
  -19.0873   -3.4476    0.0000 C   0  0
  -20.5780   -3.6142    0.0000 C   0  0
  -21.4676   -2.4065    0.0000 C   0  0
  -20.8666   -1.0322    0.0000 C   0  0
  -19.3759   -0.8656    0.0000 O   0  0
  -21.7562    0.1755    0.0000 C   0  0
  -22.9584   -2.5731    0.0000 O   0  0
  -21.1791   -4.9885    0.0000 O   0  0
  -18.1977   -4.6553    0.0000 O   0  0
   -8.6407   -2.2328    0.0000 C   0  0
   -4.3942   -1.2256    0.0000 C   0  0
   -3.6633   -0.9999    0.0000 O   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 41 43  1  0
 40 44  1  0
 39 45  1  0
 38 46  1  0
 20 47  1  0
 12 48  1  0
  7 49  1  0
  6 50  1  0
  5 51  1  0
 51 52  1  0
 52  2  1  0
M  END
> <name>
CCI_2022

> <id>
32649

> <plate>
HYCPK24638

> <well>
K5

> <supplier_cmpd_name>
Polyphyllin VI

> <ctcr_id>
12133

> <supplier_cmpd_id>
HY-N0816

> <smiles>
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polyphyllin VI",55916-51-3,55916513,T6S2315}

> <pdid>
PD087855

> <targets>
{antibacterial,Apoptosis,Pyroptosis}

> <classes>
{Microbiology&Virology,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{14776074}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
   -3.3334   -2.8610    0.0000 O   0  0
   -0.9165   -1.5793    0.0000 C   0  0
   -0.3115   -2.3755    0.0000 O   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -3.8990    0.7562    0.0000 C   0  0  1  0  0  0
   -5.1976    1.5069    0.0000 C   0  0  1  0  0  0
   -6.4972    0.7578    0.0000 C   0  0  2  0  0  0
   -6.4981   -0.7422    0.0000 C   0  0  1  0  0  0
   -5.1996   -1.4931    0.0000 C   0  0  2  0  0  0
   -3.9001   -0.7439    0.0000 O   0  0
   -5.2037   -2.9939    0.0000 C   0  0
   -6.5043   -3.7412    0.0000 O   0  0
   -7.7977   -1.4914    0.0000 O   0  0
   -7.7957    1.5086    0.0000 O   0  0
   -5.1967    3.0069    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
  8 10  1  6
  9 11  1  1
 11 12  1  0
  7 13  1  6
  4 14  1  6
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  6
 21 22  1  0
 18 23  1  1
 17 24  1  6
 16 25  1  1
M  END
> <name>
CCI_2022

> <id>
32650

> <plate>
HYCPK24636

> <well>
E21

> <supplier_cmpd_name>
Catalpol

> <ctcr_id>
13233

> <supplier_cmpd_id>
HY-N0820

> <smiles>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]1[C@@]2(O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Catalpol,2415-24-9,2415249,Catalpinoside,CHEMBL513223,CHEBI:69797,De(p-hydroxybenzoyl)catalposide,De(phydroxybenzoyl)catalposide,UNII-JCX5L7JIC2,UNIIJCX5L7JIC2,JCX5L7JIC2,"Catalposide, des-p-hydroxyb
enzoyl-","Catalposide, desphydroxybenzoyl","EINECS 219-324-0","EINECS 2193240",SCHEMBL420515,"Catalpol, >=96 (HPLC)",DTXSID60178850,HY-N0820,HYN0820,ZINC8234298,T2780}

> <pdid>
PD052398

> <targets>
{Others,HBV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{91520}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
 19  7  1  0
 19 20  2  0
  2 21  1  0
M  END
> <name>
CCI_2022

> <id>
32651

> <plate>
HYCPK24643

> <well>
K5

> <supplier_cmpd_name>
Shikonin

> <ctcr_id>
16174

> <supplier_cmpd_id>
HY-N0822

> <smiles>
CC(=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"C.I. 75535","Isoarnebin 4",HY-N0822,Shikonin,Shikonin}

> <pdid>
PD018927

> <targets>
{"Chloride Channel",Anti-infection,HIV,NF-ºB,"Pyruvate Kinase","TNF Receptor"}

> <classes>
{Anti-infection,Apoptosis,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
    2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
    3.9073   -5.2404    0.0000 C   0  0  1  0  0  0
    3.9021   -3.7404    0.0000 C   0  0  2  0  0  0
    2.6004   -2.9949    0.0000 O   0  0
    5.2008   -2.9882    0.0000 C   0  0
    6.5013   -3.7355    0.0000 O   0  0
    5.2089   -5.9859    0.0000 O   0  0
    2.6160   -7.4949    0.0000 O   0  0
    0.0128   -6.0039    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 13 18  1  1
 12 19  1  6
 11 20  1  1
  7 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
CCI_2022

> <id>
32652

> <plate>
HYCPK24641

> <well>
F22

> <supplier_cmpd_name>
Syringin

> <ctcr_id>
13384

> <supplier_cmpd_id>
HY-N0824

> <smiles>
COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)/C=C/CO

> <pd_targets>
{AMPC,PTGS1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Syringin,"Eleutheroside B",118-34-3,118343,Syringoside,Lilacin,Methoxyconiferine,Syrigin,Ligustrin,Syringenin,"MAGNOLENIN A",UNII-I6F5B11C96,UNIII6F5B11C96,"4-((1E)-3-hydroxyprop-1-en-1-yl)-2,6-dimet
hoxyphenyl beta-D-glucopyranoside","4((1E)3hydroxyprop1en1yl)2,6dimethoxyphenyl betaDglucopyranoside",CHEBI:9380,CHEMBL250872,I6F5B11C96,T3408}

> <pdid>
PD056612

> <targets>
{NOS,Autophagy}

> <classes>
{Immunology/Inflammation,Autophagy}

> <pubchem_cids>
{5316860}

$$$$
CCI_2022
  SciTegic11012413012D

 27 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.1143    4.0030    0.0000 O   0  0
    0.5041    5.3733    0.0000 C   0  0
   -0.9876    5.2165    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.3115   -7.4665    0.0000 O   0  0
    1.8033   -7.6233    0.0000 C   0  0
    2.4134   -6.2529    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 27 26  1  6
 27  2  1  0
 27 13  1  0
M  END
> <name>
CCI_2022

> <id>
32653

> <plate>
HYCPK24643

> <well>
K3

> <supplier_cmpd_name>
Corynoline

> <ctcr_id>
16173

> <supplier_cmpd_id>
HY-N0826

> <smiles>
CN1Cc2c3OCOc3ccc2[C@@]4(C)[C@@H](O)Cc5cc6OCOc6cc5[C@@H]14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0826,Corynoline,Corynoline}

> <pdid>
PD086978

> <targets>
{AChE,Keap1-Nrf2}

> <classes>
{Neuronal Signaling,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  9 19  2  0
 19  3  1  0
M  END
> <name>
CCI_2022

> <id>
32654

> <plate>
HYCPK24641

> <well>
H4

> <supplier_cmpd_name>
Pterostilbene

> <ctcr_id>
6632

> <supplier_cmpd_id>
HY-N0828

> <smiles>
COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1

> <pd_targets>
{ALOX5,CYP1A1,PTGS2,RORC,PTGS1,MAPK1,NQO2,KMT2A,MEN1,CYP1B1,RAB9A,FFP,NPC1,KDM4E,MAPT,GAA,GFER,ABCB1,TRPA1,ABL1,BCR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Transporter,"Other cytosolic protein","Ion channel",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Kinase,Reader,Hydrolase,Transferase,Eraser
,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"Lysine demethylase","ATP-binding cassette","Tr
ansient receptor potential channel","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 1B","Jumonji domain-containing","ABCB
 subfamily","Atypical protein kinase group","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 1B1","Atypical protein kina
se BCR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Chromatin modifying enzy
mes","3.2.1.- Glycosidases","ATP-binding cassette transporter family","Voltage-gated ion channels",Lipoxygenases,"CYP1 family",Cyclooxygenase,"1F. Retinoic acid-related orphans","CMGC: Containing CDK"
,MAPK,GSK3,"CLK families","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","ABCB subfamily","Transient Receptor Potential channels","Mitogen-activated protein kinases (MAP ki
nases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","Transport of small molecules","Neuronal System",Disease,"Protein localization","Metabolism of lipids","Biological o
xidations","RNA Polymerase II Transcription","Innate Immune System","Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clearance","Transmission across Chemical Synapses","Disease
s of metabolism","Mitochondrial protein import","Abacavir transport and metabolism","Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of 
compounds","Generic Transcription Pathway","Fatty acid metabolism","Toll-like Receptor Cascades","Rho GTPase cycle","Plasma lipoprotein clearance","Neurotransmitter receptors and postsynaptic signal t
ransmission","Diseases of carbohydrate metabolism","Abacavir transmembrane transport","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Tran
scriptional regulation by RUNX3","Arachidonic acid metabolism","Toll Like Receptor 5 (TLR5) Cascade","RHOBTB GTPase Cycle","LDL clearance","Activation of NMDA receptors and postsynaptic events","Glyco
gen storage diseases","TRP channels","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 casc
ade initiated on plasma membrane","Endogenous sterols","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3-derived 13-series 
resolvins","MAP kinase activation","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","PPAR receptor agonist"}

> <synonyms>
{Pterostilbene,537-42-8,537428,trans-pterostilbene,transpterostilbene,"4-(3,5-Dimethoxystyryl)phenol","4(3,5Dimethoxystyryl)phenol","(E)-4-(3,5-dimethoxystyryl)phenol","(E)4(3,5dimethoxystyryl)phenol"
,"3',5'-Dimethoxy-4-stilbenol","3',5'Dimethoxy4stilbenol","4-((E)-2-(3,5-dimethoxyphenyl)ethenyl)phenol","4((E)2(3,5dimethoxyphenyl)ethenyl)phenol","4-((E)-2-(3,5-dimethoxyphenyl)vinyl)phenol","4((E)2
(3,5dimethoxyphenyl)vinyl)phenol",pterostil,T2888,SAM001246605,CPD000440694}

> <pdid>
PD000962

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{5281727}

$$$$
CCI_2022
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
   19.4998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <name>
CCI_2022

> <id>
32655

> <plate>
HYCPK24638

> <well>
K16

> <supplier_cmpd_name>
Palmitic acid

> <ctcr_id>
12191

> <supplier_cmpd_id>
HY-N0830

> <smiles>
CCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"ALMITIC ACI","palmitic acid","Hexadecanoic acid",57-10-3,57103,"Cetylic acid",palmitate,"n-Hexadecanoic acid","nHexadecanoic acid","Hexadecylic acid",Hydrofol,"n-Hexadecoic acid","nHexadecoic acid",
"1-Pentadecanecarboxylic acid","1Pentadecanecarboxylic acid","Palmitinic acid","Pentadecanecarboxylic acid","C16 fatty acid",hexa}

> <pdid>
PD156167

> <targets>
{Endogenous Metabolite,HSP}

> <classes>
{Metabolic Enzyme/Protease,Cell Cycle/DNA Damage}

> <pubchem_cids>
{985}

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.4266   -6.2302    0.0000 C   0  0
   -1.8253   -7.6044    0.0000 C   0  0
   -0.3325   -7.4571    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    0.6590   -8.5805    0.0000 C   0  0  2  0  0  0
    2.1292   -8.2827    0.0000 C   0  0
    0.1821  -10.0035    0.0000 C   0  0
    1.1752  -11.1287    0.0000 C   0  0
    0.6983  -12.5518    0.0000 C   0  0
    1.6915  -13.6770    0.0000 C   0  0
    1.2148  -15.0992    0.0000 C   0  0
    3.1616  -13.3791    0.0000 C   0  0
    1.6522   -9.7046    0.0000 O   0  0
   -2.2090   -4.8353    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 13 12  1  6
 13  9  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  1  1  0
 17  5  1  0
 17 18  1  1
 14 19  1  1
 12 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 20 28  1  0
  9 29  1  6
  8 30  1  1
  6 31  1  6
  4 32  1  0
  4 33  1  0
  3 34  1  1
M  END
> <name>
CCI_2022

> <id>
32656

> <plate>
HYCPK24639

> <well>
L17

> <supplier_cmpd_name>
(20S)-Protopanaxatriol

> <ctcr_id>
11572

> <supplier_cmpd_id>
HY-N0835

> <smiles>
C1C[C@@H](C([C@@H]2[C@H](C[C@]3([C@@]4(CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]12C)O)[C@](C)(CCC=C(C)C)O)C)C)O)(C)C)O

> <pd_targets>
{FDFT1}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARG}

> <broad_moa>
{}

> <synonyms>
{20S)PROTOPANAXATRIO,(20S)-Protopanaxatriol,(20S)Protopanaxatriol,34080-08-5,34080085,Protopanaxatriol,20(S)-protopanaxatriol,20(S)protopanaxatriol,20S-Protopanaxatriol,20SProtopanaxatriol,Protopanaxt
riol,UNII-ZMK19P3WMP,UNIIZMK19P3WMP,ZMK19P3WMP,CHEBI:75951,"dammar-24-ene-3beta,6alpha,12beta,20-tetrol","dammar24ene3beta,6alpha,12beta,20tetrol",C30H52O4,hemomex-s,hemomexs,Protopanaxatriol;,T2810}

> <pdid>
PD011938

> <targets>
{ER,Glucocorticoid Receptor,LXR,Apoptosis,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11468733}

$$$$
CCI_2022
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
    3.8805   -1.4410    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.1419   -7.0762    0.0000 C   0  0
    3.6337   -7.2330    0.0000 C   0  0  2  0  0  0
    4.5154   -6.0194    0.0000 C   0  0
    3.9053   -4.6491    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0  1  0  0  0
    3.2949   -3.2786    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    4.2438   -8.6033    0.0000 O   0  0
   -0.5753    2.9306    0.0000 O   0  0
    0.5394    3.9343    0.0000 C   0  0  2  0  0  0
    0.5387    5.4332    0.0000 C   0  0
    1.8378    6.1832    0.0000 C   0  0  1  0  0  0
    3.1368    5.4332    0.0000 C   0  0
    3.1368    3.9332    0.0000 N   0  0
    1.8384    3.1843    0.0000 C   0  0  1  0  0  0
    1.5266    1.7170    0.0000 C   0  0  1  0  0  0
    2.5504    0.6208    0.0000 C   0  0
    1.8378    7.6832    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  6  4  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9  3  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 18 20  1  0
 20  2  1  6
 20 10  1  0
 15 21  1  6
  6 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  1
 28 23  1  0
 28 29  1  0
 29  6  1  0
 29 30  1  1
 25 31  1  6
M  END
> <name>
CCI_2022

> <id>
32657

> <plate>
HYCPK24646

> <well>
G3

> <supplier_cmpd_name>
Jervine

> <ctcr_id>
11677

> <supplier_cmpd_id>
HY-N0836

> <smiles>
O=C1C2=C(C)[C@]3(CC[C@H]2[C@@H]2CC=C4C[C@H](CC[C@]4(C)[C@@H]12)O)O[C@@H]1C[C@@H](CN[C@H]1[C@H]3C)C

> <pd_targets>
{ERG2,SHH}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Hh mutants abrogate ligand secretion","HHAT G278V doesn't palmitoylate Hh-Np"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{JERVINE,469-59-0,469590,Iervin,11-Ketocyclopamine,11Ketocyclopamine,UNII-19V3ECX465,UNII19V3ECX465,C27H39NO3,"Jerwiny (Polish)",CHEBI:6088,CHEMBL186779,19V3ECX465,NSC23898,MFCD01684066,"HSDB 3502",Je
rwiny,NSC7520,"NSC 7520","EINECS 207-417-9","EINECS 2074179","BRN 0059109",NSC-7520,Veratraman-11-one,Veratraman11one,23,T3363,Jervine}

> <pdid>
PD011937

> <targets>
{Hedgehog,Smoothened,Smo}

> <classes>
{GPCR/G Protein,Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{10098}

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15 10  1  0
M  END
> <name>
CCI_2022

> <id>
32658

> <plate>
HYCPK24645

> <well>
E5

> <supplier_cmpd_name>
Dictamine

> <ctcr_id>
1357

> <supplier_cmpd_id>
HY-N0849

> <smiles>
COc1c2ccoc2nc3ccccc13

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dictamnine,484-29-7,484297,Dictamine,"4-Methoxyfuro(2,3-b)quinoline","4Methoxyfuro(2,3b)quinoline","CCRIS 1583","Furo(2,3-b)quinoline, 4-methoxy-","Furo(2,3b)quinoline, 4methoxy",UNII-HQZ3798D0A,UNII
HQZ3798D0A,Dictamnine;Dectamine,CHEBI:4512,HQZ3798D0A,"BRN 0176932",Diktaminin,"Dictamnine,(S)",Spectrum_000597,Spectrum000597,Spectrum-000597,"Spectrum 000597",SpecPlus_000044,SpecPlus000044,SpecPlus
-000044,"SpecPlus 000044",S,100541,DICTAMNINE}

> <pdid>
PD078633

> <targets>
{Apoptosis,Bacterial,Fungal}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{68085}

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -2.2793    3.0692    0.0000 C   0  0
   -1.0100    2.2700    0.0000 C   0  0
    0.8100    3.2300    0.0000 C   0  0
    1.9800    2.5000    0.0000 C   0  0
    2.5900    1.1000    0.0000 C   0  0
    3.3700    2.4300    0.0000 C   0  0
    3.4289    3.9288    0.0000 C   0  0
    4.6556    1.6573    0.0000 C   0  0
    2.0400   -0.2800    0.0000 C   0  0
    2.0600   -1.9400    0.0000 C   0  0
    0.9600   -2.6000    0.0000 C   0  0
   -0.4600   -2.5700    0.0000 C   0  0
   -1.6200   -1.2200    0.0000 C   0  0
   -1.0800    0.4500    0.0000 C   0  0
    0.5900    0.7600    0.0000 C   0  0
    0.9164    2.2241    0.0000 O   0  0
   -2.3400    1.3000    0.0000 C   0  0
   -3.6600    0.4600    0.0000 C   0  0
   -3.2100   -1.0200    0.0000 C   0  0
   -4.1768   -2.1669    0.0000 O   0  0
   -5.0668    0.9806    0.0000 C   0  0
   -2.3300   -2.5413    0.0000 O   0  0
   -1.1003   -3.9265    0.0000 O   0  0
    1.4174   -4.0371    0.0000 C   0  0
    2.8827   -4.3578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 13  1  0
 19 20  1  0
 18 21  1  0
 13 22  1  0
 12 23  1  0
 11 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
32659

> <plate>
HYCPK24642

> <well>
B14

> <supplier_cmpd_name>
Ingenol

> <ctcr_id>
12936

> <supplier_cmpd_id>
HY-N0865

> <smiles>
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PRKCD,PRKCE}

> <broad_moa>
{"PKC activator"}

> <synonyms>
{ingenol,30220-46-3,30220463,(-)-Ingenol,()Ingenol,SCHEMBL20693649,BCP10094,T5S2017,Ingenol}

> <pdid>
PD011933

> <targets>
{PKC}

> <classes>
{Cytoskeletal Signaling,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{3719}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
   -2.2793    3.0692    0.0000 C   0  0
   -1.0100    2.2700    0.0000 C   0  0  2  0  0  0
    0.8100    3.2300    0.0000 C   0  0
    1.9800    2.5000    0.0000 C   0  0  2  0  0  0
    2.5900    1.1000    0.0000 C   0  0  2  0  0  0
    2.0400   -0.2800    0.0000 C   0  0  2  0  0  0
    2.0600   -1.9400    0.0000 C   0  0
    0.9600   -2.6000    0.0000 C   0  0
    1.3451   -4.0497    0.0000 C   0  0
   -0.4600   -2.5700    0.0000 C   0  0  1  0  0  0
   -1.1003   -3.9265    0.0000 O   0  0
   -1.6200   -1.2200    0.0000 C   0  0  2  0  0  0
   -2.3300   -2.5413    0.0000 O   0  0
   -3.2100   -1.0200    0.0000 C   0  0  1  0  0  0
   -4.1768   -2.1669    0.0000 O   0  0
   -3.6600    0.4600    0.0000 C   0  0
   -2.3400    1.3000    0.0000 C   0  0
   -1.0800    0.4500    0.0000 C   0  0  1  0  0  0
    0.5900    0.7600    0.0000 C   0  0
    0.9164    2.2241    0.0000 O   0  0
   -5.0668    0.9806    0.0000 C   0  0
    3.3700    2.4300    0.0000 C   0  0
    3.4289    3.9288    0.0000 C   0  0
    4.6556    1.6573    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  3
 18 17  1  6
 18  2  1  0
 18 12  1  0
 18 19  1  0
 19  6  1  0
 19 20  2  0
 16 21  1  0
  5 22  1  1
 22  4  1  0
 22 23  1  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
32660

> <plate>
HYCPK24641

> <well>
H20

> <supplier_cmpd_name>
20-Deoxyingenol

> <ctcr_id>
15304

> <supplier_cmpd_id>
HY-N0866

> <smiles>
C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(C)[C@@H](O)[C@]4(O)[C@@H](O)C(=C[C@@]14C3=O)C)C2(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0866,20-Deoxyingenol,20-Deoxyingenol}

> <pdid>
PD011932

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -1.6132    0.8623    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  2  0  0  0
   -2.0273    2.8238    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  2  0  0  0
   -5.5751    0.7964    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0  1  0  0  0
   -4.3986   -1.2490    0.0000 C   0  0  1  0  0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0  2  0  0  0
   -0.8507    0.7964    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
   -6.8751   -2.6263    0.0000 C   0  0
   -8.1744   -1.8768    0.0000 O   0  0
   -6.8749   -4.1263    0.0000 O   0  0
   -4.3986    1.5905    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  1
 14  5  1  0
 14 15  1  0
 15  2  1  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
 10 19  1  1
 10 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  6
M  END
> <name>
CCI_2022

> <id>
32661

> <plate>
HYCPK24643

> <well>
I21

> <supplier_cmpd_name>
Isosteviol

> <ctcr_id>
11760

> <supplier_cmpd_id>
HY-N0872

> <smiles>
C[C@]12CCC3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{27975-19-5,27975195,AKOS001580912,975I195,Q-100355,Q100355,T3332,Isosteviol}

> <pdid>
PD011931

> <targets>
{COX-2,IL-6,NF-¦ÊB,Potassium Channel,TNF-¦Á,Reactive Oxygen Species,Topoisomerase}

> <classes>
{Immunology/Inflammation,Apoptosis,Membrane transporter/Ion channel,NF-¦ªb,Neuroscience,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{20975216}

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
    4.3198    2.7259    0.0000 C   0  0
    5.0938    1.4410    0.0000 C   0  0
    6.5935    1.4694    0.0000 O   0  0
    4.3672    0.1278    0.0000 O   0  0
    2.8700    0.1000    0.0000 C   0  0  1  0  0  0
    1.9300   -1.1700    0.0000 C   0  0  1  0  0  0
    0.8300   -2.1400    0.0000 O   0  0
    0.5200   -0.6300    0.0000 C   0  0  2  0  0  0
   -0.7700   -1.4300    0.0000 C   0  0  2  0  0  0
   -0.7500   -2.9800    0.0000 C   0  0
   -2.1000   -3.7900    0.0000 C   0  0
   -3.4200   -2.9800    0.0000 C   0  0  2  0  0  0
   -3.4169   -4.4800    0.0000 O   0  0
   -4.7600   -3.8100    0.0000 C   0  0
   -6.1100   -3.0200    0.0000 C   0  0  1  0  0  0
   -7.3990   -3.7871    0.0000 O   0  0
   -6.1600   -1.4700    0.0000 C   0  0
   -4.7900   -0.6500    0.0000 C   0  0
   -3.4400   -1.4500    0.0000 C   0  0  1  0  0  0
   -3.4424    0.0500    0.0000 C   0  0
   -2.1000   -0.6500    0.0000 C   0  0  1  0  0  0
   -2.0400    0.8500    0.0000 C   0  0
   -0.7700    1.5700    0.0000 C   0  0
    0.4900    0.8100    0.0000 C   0  0  1  0  0  0
    0.6615    2.3002    0.0000 C   0  0
    1.9700    1.2900    0.0000 C   0  0  1  0  0  0
    2.4204    2.7216    0.0000 C   0  0
    3.8539    3.1474    0.0000 C   0  0
    4.2022    4.6063    0.0000 O   0  0
    3.1129    5.6375    0.0000 C   0  0
    3.4612    7.0965    0.0000 O   0  0
    1.6752    5.2097    0.0000 C   0  0
    1.3268    3.7507    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  8  7  1  1
  8  6  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 12  1  0
 19 20  1  1
 19 21  1  0
 21  9  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24  8  1  0
 24 25  1  1
 24 26  1  0
 26  5  1  0
 26 27  1  1
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 33 27  1  0
M  END
> <name>
CCI_2022

> <id>
32662

> <plate>
HYCPK24634

> <well>
J14

> <supplier_cmpd_name>
Cinobufotalin

> <ctcr_id>
14169

> <supplier_cmpd_id>
HY-N0880

> <smiles>
CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]4CC[C@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C6=COC(=O)C=C6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N0880,Cinobufotalin,Cinobufotalin}

> <pdid>
PD011930

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 61 68  0  0  1  0            999 V2000
  -10.9079    1.3034    0.0000 C   0  0
  -12.2053    0.5505    0.0000 C   0  0
  -13.5057    1.2981    0.0000 O   0  0
  -12.2016   -0.9503    0.0000 O   0  0
  -10.9004   -1.6983    0.0000 C   0  0  2  0  0  0
   -9.6043   -0.9432    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0  1  0  0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  2  0  0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  2  0  0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
    0.8750    2.0230    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0  2  0  0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0  2  0  0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0  2  0  0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    2.0742   -7.6435    0.0000 C   0  0  1  0  0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7777   -8.3980    0.0000 C   0  0  2  0  0  0
    0.7829   -9.8980    0.0000 O   0  0
   -0.5239   -7.6525    0.0000 C   0  0  1  0  0  0
   -1.8203   -8.4070    0.0000 O   0  0
   -3.1340   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
    2.5554    2.4435    0.0000 C   0  0  1  0  0  0
    1.5218    3.5305    0.0000 C   0  0
    3.6345    1.4548    0.0000 C   0  0
    4.9133    2.2389    0.0000 C   0  0
    4.5627    3.6973    0.0000 C   0  0  2  0  0  0
    3.0673    3.8146    0.0000 O   0  0
    5.5354    4.8369    0.0000 C   0  0
    5.0338    6.2505    0.0000 C   0  0
    6.5087    5.9782    0.0000 C   0  0
    7.0105    4.5649    0.0000 O   0  0
   -9.5925   -3.9431    0.0000 C   0  0  2  0  0  0
   -9.5836   -5.4440    0.0000 O   0  0
   -8.2799   -6.1875    0.0000 C   0  0
   -8.2710   -7.6874    0.0000 O   0  0
   -6.9851   -5.4302    0.0000 C   0  0
  -10.8945   -3.1983    0.0000 C   0  0  1  0  0  0
  -12.1906   -3.9533    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 15 14  1  1
 15 13  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 20 18  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  1  6
 24 26  1  0
 26 15  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  6
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 32 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 30  1  0
 39 40  1  1
 28 41  1  0
 41 13  1  0
 41 42  1  1
 42 10  1  0
 42 43  1  0
 42 44  1  0
 20 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  6
 51 52  1  0
 51 53  1  0
 51 54  1  0
  8 55  1  0
 55 56  1  6
 56 57  1  0
 57 58  2  0
 57 59  1  0
 55 60  1  0
 60  5  1  0
 60 61  1  1
M  END
> <name>
CCI_2022

> <id>
32663

> <plate>
HYCPK24634

> <well>
J16

> <supplier_cmpd_name>
Isoastragaloside I

> <ctcr_id>
14171

> <supplier_cmpd_id>
HY-N0887

> <smiles>
CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]6(C)[C@H]([C@@H](O)C[C@@]6(C)[C@@H]5C[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]4C2(C)C)[C@@]8(C)CC[C@H](O8)C(C)(C)O)[C@H](OC(=O)C)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoastragaloside-I,HY-N0887,"Isoastragaloside I","Isoastragaloside I"}

> <pdid>
PD100341

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.5444   -4.0430    0.0000 C   0  0
  -11.2245   -3.3098    0.0000 O   0  0
  -10.9873   -5.4761    0.0000 O   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -10.3893   -7.5040    0.0000 C   0  0
  -11.6868   -8.2567    0.0000 O   0  0
   -9.0890   -8.2517    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 14 32  1  0
  9 33  1  0
 33  5  1  0
 33 34  1  0
 34  2  1  0
 34 35  1  0
  8 36  1  0
  5 37  1  0
M  END
> <name>
CCI_2022

> <id>
32664

> <plate>
HYCPK24643

> <well>
I17

> <supplier_cmpd_name>
AKBA

> <ctcr_id>
12941

> <supplier_cmpd_id>
HY-N0892

> <smiles>
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C

> <pd_targets>
{ALOX5,PREP,PIN1,PTGES}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Protease,Isomerase,"Serine protease","Serine protease SC clan","Serine protease S9A subfamily"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Peptidases and proteinases","Peptidyl-prolyl cis/trans isomerases",Lipoxygenases,"SC: Serine (S) Peptidases","Prostaglandin synthases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Fatt
y acid metabolism","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Arachidonic acid metabolism","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Synthesis of Prost
aglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 Activity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{"Acetyl-11-keto-beta-Boswellic Acid, Boswellia serrata","Acetyl11ketobetaBoswellic Acid, Boswellia serrata","Acetyl-11-keto-beta-boswellic acid","Acetyl11ketobetaboswellic acid","Acetyl-11-keto--bosw
ellic acid","Acetyl11ketoboswellic acid","3-Acetyl-11-keto-|A-Boswellic Acid","3Acetyl11keto|ABoswellic Acid",SCHEMBL18306260,AKOS030242645,"3-O-Acetyl-11-keto-|A-boswellic acid","3OAcetyl11keto|Abosw
ellic acid",AS-68374,AS68374,3|A-Acet,3|AAcet,T5S1569,AKBA}

> <pdid>
PD018096

> <targets>
{Others,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{17973666}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.3349  -12.7413    0.0000 C   0  0
   -0.0336  -11.9952    0.0000 C   0  0
   -0.0281  -10.4944    0.0000 C   0  0
    1.2739   -9.7479    0.0000 C   0  0
    1.2794   -8.2471    0.0000 C   0  0
    2.5814   -7.5006    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
    3.8779   -8.2549    0.0000 C   0  0
    1.2630  -12.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  2  0
 19 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 18  1  0
 24 26  1  0
 10 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
CCI_2022

> <id>
32665

> <plate>
HYCPK24645

> <well>
E3

> <supplier_cmpd_name>
Corylifol A

> <ctcr_id>
12668

> <supplier_cmpd_id>
HY-N0897

> <smiles>
CC(=CCCC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0698959,FT0698959,T4S0145,"Corylifol A"}

> <pdid>
PD098521

> <targets>
{UGT1A1,hCE2,STAT}

> <classes>
{Metabolism,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{90816564}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
CCI_2022

> <id>
32666

> <plate>
HYCPK24638

> <well>
K7

> <supplier_cmpd_name>
Catechin

> <ctcr_id>
808

> <supplier_cmpd_id>
HY-N0898

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(+)-catechin,(+)catechin,Cianidanol,154-23-4,154234,CATECHIN,"Catechuic acid",Cyanidanol,D-Catechin,DCatechin,"Catechinic acid",Catergen,Cianidol,(+)-Cyanidanol,(+)Cyanidanol,(+)-Catechol,(+)Catechol
,Biocatechin,(+)-Cyanidan-3-ol,(+)Cyanidan3ol,"(+)-Catechin Hydrate","(+)Catechin Hydrate",D-(+)-Catechin,D(+)Catechin,Dexcyanidanol,D-Catechol,DCatechol,Catec,T0822,T2778,T2856,210205,Epicatechin,CIA
NIDANOL}

> <pdid>
PD002152

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Influenza Virus}

> <classes>
{hepatoprotectant,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9064}

$$$$
CCI_2022
  SciTegic11012413012D

 25 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.1143    4.0030    0.0000 O   0  0
    0.5041    5.3733    0.0000 C   0  0
   -0.9876    5.2165    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.3115   -7.4665    0.0000 O   0  0
    1.8033   -7.6233    0.0000 C   0  0
    2.4134   -6.2529    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 23 24  1  0
 24 16  1  0
 24 25  2  0
 25  2  1  0
 25 13  1  0
M  END
> <name>
CCI_2022

> <id>
32667

> <plate>
HYCPK24636

> <well>
G17

> <supplier_cmpd_name>
Dihydrosanguinarine

> <ctcr_id>
14523

> <supplier_cmpd_id>
HY-N0902

> <smiles>
CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"13,14-Dihydrosanguinarine",HY-N0902,Dihydrosanguinarine,Dihydrosanguinarine}

> <pdid>
PD100330

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 59  0  0  0  0            999 V2000
    8.5825    6.3394    0.0000 C   0  0
    7.1119    6.0442    0.0000 C   0  0
    6.6311    4.6225    0.0000 C   0  0
    5.1596    4.3271    0.0000 C   0  0
    4.6788    2.9054    0.0000 C   0  0
    3.2073    2.6100    0.0000 C   0  0
    2.2166    3.7363    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0
   -9.0978   -3.7410    0.0000 C   0  0
  -10.3943   -2.9865    0.0000 C   0  0
  -10.3891   -1.4865    0.0000 C   0  0
   -9.0875   -0.7410    0.0000 C   0  0
   -7.7910   -1.4955    0.0000 O   0  0
   -9.0792    0.7598    0.0000 C   0  0
   -7.7765    1.5035    0.0000 O   0  0
  -11.6855   -0.7320    0.0000 O   0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.1062   -5.2418    0.0000 O   0  0
  -10.4096   -5.9858    0.0000 C   0  0
  -10.4201   -7.4858    0.0000 C   0  0
  -11.7243   -8.2267    0.0000 C   0  0
  -13.0181   -7.4677    0.0000 C   0  0
  -13.0077   -5.9678    0.0000 C   0  0
  -11.7035   -5.2268    0.0000 O   0  0
  -14.3006   -5.2057    0.0000 C   0  0
  -14.2881   -3.7057    0.0000 O   0  0
  -14.3223   -8.2087    0.0000 O   0  0
  -11.7347   -9.7267    0.0000 O   0  0
   -9.1263   -8.2448    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.8660   -2.0000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    1.3949   -1.7454    0.0000 C   0  0
    6.1212    7.1705    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 41 48  1  0
 40 49  1  0
 20 50  1  0
 16 51  1  0
 13 52  1  0
 11 53  1  0
  2 54  1  0
M  END
> <name>
CCI_2022

> <id>
32668

> <plate>
HYCPK24643

> <well>
I15

> <supplier_cmpd_name>
Ginsenoside Rg5

> <ctcr_id>
13414

> <supplier_cmpd_id>
HY-N0908

> <smiles>
CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ginsenoside-Rg5,GinsenosideRg5,186763-78-0,186763780,74964-14-0,74964140,74964-14-0;Ginsenoside-Rg5,74964140;GinsenosideRg5,BCP10278,FT-0686630,FT0686630,T6S1487,"Ginsenoside Rg5"}

> <pdid>
PD085532

> <targets>
{IGF-1R,COX,NF-ºB}

> <classes>
{Tyrosine Kinase/Adaptors,Immunology/Inflammation,NF-ºB,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72985464}

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7943    3.0000    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
 20 12  1  0
  9 21  1  0
 21 22  1  0
 22  6  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
32669

> <plate>
HYCPK24637

> <well>
K15

> <supplier_cmpd_name>
Tetrahydroberberine

> <ctcr_id>
499

> <supplier_cmpd_id>
HY-N0925

> <smiles>
COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC

> <pd_targets>
{ADRA1A,KMT2A,MEN1,F3}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR ligand binding","Signaling by NTRKs","Class A/1 (Rhodopsin-like receptors)","Signaling by NTRK1 (TRKA)","Amine
 ligand-binding receptors","Nuclear Events (kinase and transcription factor activation)",Adrenoceptors,"NGF-stimulated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Canadine,Tetrahydroberberine,522-97-4,522974,Xanthopuccine,Canadin,dl-Canadine,dlCanadine,"Berberine, tetrahydro-","Berberine, tetrahydro",29074-38-2,29074382,dl-Tetrahydroberberine,dlTetrahydroberbe
rine,"NSC 94918","(d,l)-Tetrahydroberberine","(d,l)Tetrahydroberberine",CHEMBL275097,"9,10-Dimethoxy-2,3-(methylenedioxy)berbine","9,10Dimethoxy2,3(methylenedioxy)berbine",CHEBI:22998,Berb,T2874,NSC36
351,"NSC 36351","Tetrahydroberberine THB",DL-Canadine}

> <pdid>
PD014765

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{34458}

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -3.8756   -9.7579    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
  6 25  1  0
  2 26  1  0
M  END
> <name>
CCI_2022

> <id>
32670

> <plate>
HYCPK24638

> <well>
K9

> <supplier_cmpd_name>
Xanthohumol

> <ctcr_id>
11762

> <supplier_cmpd_id>
HY-N1067

> <smiles>
CC(=CCc1c(cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)O)C

> <pd_targets>
{PDPK1,ALOX5}

> <pathway_gtopdb>
{Enzyme,Kinase,Oxidoreductase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PDK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"PDK1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tran
scriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-d
erived 13-series resolvins","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthohumol,6754-58-1,6754581,569-83-5,569835,UNII-T4467YT1NT,UNIIT4467YT1NT,T4467YT1NT,CHEBI:66331,"2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone","2',4,4'trihydroxy6'methoxy3'prenylchalcone",XANT
HOHUMO,"2',4,4'-Trihydroxy-3'-prenyl-6'-methoxychalcone","2',4,4'Trihydroxy3'prenyl6'methoxychalcone",SCHEMBL143683,CHEMBL253896,MEGxp0_000104,MEGxp0000104,MEGxp0-000104,"MEGxp0 000104",ACon1_001634,A
Con1001634,ACon1-001634,"ACon1 001634",CHEBI:94,T3342}

> <pdid>
PD018575

> <targets>
{COX,Acyltransferase,Apoptosis,CMV,HSV,Influenza Virus}

> <classes>
{Immunology/Inflammation,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{639665}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 16  1  0
 23 24  1  0
 24 12  1  0
M  END
> <name>
CCI_2022

> <id>
32671

> <plate>
HYCPK24636

> <well>
I21

> <supplier_cmpd_name>
Tricin

> <ctcr_id>
14544

> <supplier_cmpd_id>
HY-N1127

> <smiles>
COc1cc(cc(OC)c1O)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1127,Tricin,Tricin}

> <pdid>
PD127335

> <targets>
{CMV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 29  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
    7.8042   -4.5025    0.0000 C   0  0
   10.4028   -4.5016    0.0000 C   0  0
   10.4042   -6.0025    0.0000 C   0  0
   11.7042   -6.7525    0.0000 C   0  0
   11.7056   -8.2533    0.0000 C   0  0
   13.0056   -9.0033    0.0000 C   0  0
   14.3042   -8.2525    0.0000 C   0  0
   13.0070  -10.5041    0.0000 C   0  0
   14.3070  -11.2541    0.0000 C   0  0
   14.3085  -12.7549    0.0000 C   0  0
   15.6084  -13.5049    0.0000 C   0  0
   16.9070  -12.7541    0.0000 C   0  0
   15.6099  -15.0058    0.0000 C   0  0
   16.9099  -15.7558    0.0000 C   0  0
   16.9113  -17.2566    0.0000 C   0  0
   18.2113  -18.0066    0.0000 C   0  0
   18.2127  -19.5066    0.0000 C   0  0
   19.5098  -17.2558    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
32672

> <plate>
HYCPK24643

> <well>
I11

> <supplier_cmpd_name>
Squalene

> <ctcr_id>
12209

> <supplier_cmpd_id>
HY-N1214

> <smiles>
CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <pd_targets>
{KMT2A}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(E,E,E,E)-Squalene","(E,E,E,E)Squalene",Spinacen,Squalen,"Nikko Squalane EX",7683-64-9,7683649,hydrosqualene,ZINC6920409,111E024,T4749,Squalene}

> <pdid>
PD014521

> <targets>
{Endogenous Metabolite,Fungal,Reactive Oxygen Species}

> <classes>
{Metabolic Enzyme/Protease,Anti-infection,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{11975273}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 10  1  0
M  END
> <name>
CCI_2022

> <id>
32673

> <plate>
HYCPK24633

> <well>
O3

> <supplier_cmpd_name>
Robustine

> <ctcr_id>
14037

> <supplier_cmpd_id>
HY-N1343

> <smiles>
COc1c2ccoc2nc3c(O)cccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1343,Robustine,Robustine}

> <pdid>
PD158064

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    6.4971    0.7567    0.0000 O   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
M  END
> <name>
CCI_2022

> <id>
32674

> <plate>
HYCPK24646

> <well>
D15

> <supplier_cmpd_name>
Robinetin

> <ctcr_id>
15898

> <supplier_cmpd_id>
HY-N1347

> <smiles>
OC1=C(Oc2cc(O)ccc2C1=O)c3cc(O)c(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,3',4',5',7-Pentahydroxyflavone",HY-N1347,Robinetin,Robinetin}

> <pdid>
PD158065

> <targets>
{Bacterial,Fungal,HIV Integrase}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  0
M  END
> <name>
CCI_2022

> <id>
32675

> <plate>
HYCPK24641

> <well>
O11

> <supplier_cmpd_name>
Menthol

> <ctcr_id>
16132

> <supplier_cmpd_id>
HY-N1369

> <smiles>
CC(C)C1CCC(C)CC1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1369,Menthol,Menthol}

> <pdid>
PD001064

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 51  0  0  1  0            999 V2000
   -0.4000    1.1200    0.0000 O   0  0
   -3.3000    2.0800    0.0000 C   0  0
   -4.3700    0.9800    0.0000 C   0  0
   -3.9500   -0.4700    0.0000 C   0  0  1  0  0  0
   -5.0000   -1.5400    0.0000 N   0  0
   -6.5100   -1.1200    0.0000 C   0  0
   -6.9200    0.2800    0.0000 C   0  0
   -5.8400    1.3800    0.0000 C   0  0
   -6.2600    2.8500    0.0000 C   0  0
   -5.2100    3.9300    0.0000 C   0  0
   -5.6275    5.3711    0.0000 O   0  0
   -7.0838    5.7305    0.0000 C   0  0
   -3.7000    3.5300    0.0000 C   0  0
   -2.6448    4.5961    0.0000 O   0  0
   -4.6118   -2.9889    0.0000 C   0  0
   -2.0200   -0.4500    0.0000 C   0  0
   -2.0200   -2.0200    0.0000 C   0  0
   -0.7800   -2.7600    0.0000 C   0  0
   -0.7800   -4.2300    0.0000 C   0  0
    0.4800   -4.9800    0.0000 O   0  0
    1.7300   -4.2600    0.0000 C   0  0
    1.7700   -2.8300    0.0000 C   0  0
    3.0600   -2.1300    0.0000 C   0  0
    4.2600   -2.8700    0.0000 C   0  0
    5.5800   -2.1500    0.0000 C   0  0
    5.7900   -0.4200    0.0000 C   0  0  2  0  0  0
    7.3300   -0.1600    0.0000 N   0  0
    7.8900    1.2400    0.0000 C   0  0
    6.8600    2.4600    0.0000 C   0  0
    5.4200    2.1700    0.0000 C   0  0
    4.8600    0.7600    0.0000 C   0  0
    3.2900    0.5100    0.0000 C   0  0
    2.2900    1.7300    0.0000 C   0  0
    2.9200    3.1100    0.0000 C   0  0
    1.9893    4.2884    0.0000 O   0  0
    2.5428    5.6825    0.0000 C   0  0
    4.4600    3.3900    0.0000 C   0  0
    8.2718   -1.3275    0.0000 C   0  0
    4.2400   -4.3200    0.0000 C   0  0
    2.9600   -5.0100    0.0000 C   0  0
   -2.0200   -4.9500    0.0000 C   0  0
   -2.0030   -6.4513    0.0000 O   0  0
   -3.2929   -7.2170    0.0000 C   0  0
   -3.3000   -4.2300    0.0000 C   0  0
   -3.3000   -2.7600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  2  1  0
 13 14  1  0
  5 15  1  0
  4 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 33  1  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 30  1  0
 27 38  1  0
 24 39  1  0
 39 40  2  0
 40 21  1  0
 19 41  2  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  2  0
 45 17  1  0
M  END
> <name>
CCI_2022

> <id>
32676

> <plate>
HYCPK24638

> <well>
J16

> <supplier_cmpd_name>
Fangchinoline

> <ctcr_id>
13572

> <supplier_cmpd_id>
HY-N1372A

> <smiles>
O1c2c3[C@@H](N(CCc3cc(OC)c2O)C)Cc2cc(Oc3ccc(C[C@@H]4N(CCc5c4cc1c(OC)c5)C)cc3)c(OC)cc2

> <pd_targets>
{RORC,GAA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3
"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","3.2.1.- Glycosidases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of metabolism","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Transcriptional regulation 
by RUNX3","Glycogen storage diseases","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fangchinoline,(+)-Fangchinoline,(+)Fangchinoline,(+)-Limacine,(+)Limacine,436-77-1,436771,7-O-Demethyltetrandrine,7ODemethyltetrandrine,Menisidine,UNII-953592C3ZB,UNII953592C3ZB,NSC77036,MLS000728580
,CHEMBL504256,NSC-77036,953592C3ZB,SMR000445631,Limacine,"NSC 77036","Fangchinoline (6CI,7CI,8CI)",33889-68-8,33889688,(1-b,(1b,T2809,T3122}

> <pdid>
PD056231

> <targets>
{FAK,Apoptosis,Autophagy,HIV}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Anti-infection,Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{73481}

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
CCI_2022

> <id>
32677

> <plate>
HYCPK24640

> <well>
H13

> <supplier_cmpd_name>
Sophoridine

> <ctcr_id>
5024

> <supplier_cmpd_id>
HY-N1373

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
M  END
> <name>
CCI_2022

> <id>
32678

> <plate>
HYCPK24643

> <well>
I3

> <supplier_cmpd_name>
Guaiacol

> <ctcr_id>
653

> <supplier_cmpd_id>
HY-N1380

> <smiles>
COc1ccccc1O

> <pd_targets>
{TSHR,TP53,CA2,AMPC,CA1,LEF,CA4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor",Lyase,Hydrolase,Protease,"Peptide receptor (family A GPCR)","Metallo protease","Glycohormone receptor","Metallo
 protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Carbonic anhydrases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle","Transport of small molecules","Immune System","Infectious disease","Cell Cycle Checkpoints","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Leishmania i
nfection","G1/S DNA Damage Checkpoints","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Uptake and actions of bacterial toxins","Leishmania parasite growth and su
rvival","p53-Dependent G1/S DNA damage checkpoint","Interleukin-12 family signaling","Uptake and function of anthrax toxins","Anti-inflammatory response favouring Leishmania parasite infection","p53-D
ependent G1 DNA Damage Response","Interleukin-12 signaling","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Gene and protein expression by JAK-STAT signaling after In
terleukin-12 stimulation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{CA2}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{guaiacol,2-Methoxyphenol,2Methoxyphenol,90-05-1,90051,o-Methoxyphenol,oMethoxyphenol,2-Hydroxyanisole,2Hydroxyanisole,"Phenol, 2-methoxy-","Phenol, 2methoxy","Pyrocatechol monomethyl ether",Methylcat
echol,Guaiastil,Anastil,Guaicol,1-Hydroxy-2-methoxybenzene,1Hydroxy2methoxybenzene,"Pyroguaiac acid",o-Guaiacol,oGuaiacol,o-Hydroxyanisole,oHydroxyanisole,Guaicolina,Gu,T1301,Prestw-1268,Guaiacol}

> <pdid>
PD000172

> <targets>
{COX,Endogenous Metabolite,NF-ºB}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{460}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6071   -5.9984    0.0000 O   0  0
   -0.0092   -6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
32679

> <plate>
HYCPK24633

> <well>
C17

> <supplier_cmpd_name>
2-Methoxycinnamic acid

> <ctcr_id>
12906

> <supplier_cmpd_id>
HY-N1386

> <smiles>
COC1=CC=CC=C1C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHOXYCINNAMIC ACI","2-Propenoic acid, 3-(methoxyphenyl)-","2Propenoic acid, 3(methoxyphenyl)","3-(2-methoxyphenyl)prop-2-enoic acid","3(2methoxyphenyl)prop2enoic acid","2-Methoxycinnamic acid; AI3
-11206","2Methoxycinnamic acid; AI311206","3-(2-Methoxyphenyl)-2-propenoic acid","3(2Methoxyphenyl)2propenoic acid","3-(2-Methoxy-phenyl)-acrylic acid","3(2Methoxyphenyl)acrylic acid",Spectrum_000358,
Spectrum000358,Spectrum-000358,"Spectrum 000358",ACMC-209cyf,ACMC209cyf,SpecPlus_0007,SpecPlus0007,SpecPlus-0007,"SpecPlus 0007",T2S0973,"2-Methoxycinnamic acid"}

> <pdid>
PD098323

> <targets>
{Others,Tyrosinase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{26862}

$$$$
CCI_2022
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
    8.5718    6.3515    0.0000 C   0  0
    7.1018    6.0533    0.0000 C   0  0
    6.6239    4.6306    0.0000 C   0  0
    5.1531    4.3321    0.0000 C   0  0
    4.6752    2.9094    0.0000 C   0  0
    3.2043    2.6110    0.0000 C   0  0  2  0  0  0
    2.2114    3.7352    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0  1  0  0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  1  0  0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4955    0.0000 O   0  0
   -9.0854    0.7599    0.0000 C   0  0
  -10.3829    1.5125    0.0000 O   0  0
  -11.6855   -0.7320    0.0000 O   0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.1031   -5.2409    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.8660   -2.0000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    1.3949   -1.7454    0.0000 C   0  0
    4.1973    1.4867    0.0000 O   0  0
    6.1088    7.1775    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12  8  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  1
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  1
 34 35  1  0
 31 36  1  6
 30 37  1  1
 29 38  1  6
 20 39  1  1
 16 40  1  1
 13 41  1  1
 11 42  1  6
  6 43  1  6
  2 44  1  0
M  END
> <name>
CCI_2022

> <id>
32680

> <plate>
HYCPK24645

> <well>
C21

> <supplier_cmpd_name>
20(R)-Ginsenoside Rh2

> <ctcr_id>
12648

> <supplier_cmpd_id>
HY-N1401

> <smiles>
CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]1[C@]2(CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)O)C)O)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{"INSENOSIDE RH",112246-15-8,112246158,(R)Ginsenoside-Rh2,(R)GinsenosideRh2,20(R)-Ginsenoside,20(R)Ginsenoside,"20(R)-Ginsenoside Rh2","20(R)Ginsenoside Rh2",CHEMBL1783835,MFCD22200425,C36H62O8,HY-N14
01,HYN1401,BDBM50023450,ZINC72129824,AKOS027251124,BS-14423,BS14423,AB0035629,CS-0016819,CS0016819}

> <pdid>
PD052637

> <targets>
{MMP,Apoptosis,HSV}

> <classes>
{Proteases/Proteasome,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54580480}

$$$$
CCI_2022
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2999    2.2084    0.0000 O   0  0
   -2.6000    1.4585    0.0000 C   0  0
   -2.6002   -0.0415    0.0000 O   0  0
   -3.8999    2.2087    0.0000 C   0  0
   -5.2000    1.4588    0.0000 C   0  0
   -6.4999    2.2089    0.0000 C   0  0
   -7.8004    1.4614    0.0000 C   0  0
   -9.0980    2.2137    0.0000 C   0  0
   -9.0953    3.7137    0.0000 C   0  0
  -10.3930    4.4661    0.0000 O   0  0
   -7.7949    4.4614    0.0000 C   0  0
   -7.7922    5.9614    0.0000 O   0  0
   -6.4972    3.7090    0.0000 C   0  0
    1.3001    2.2088    0.0000 C   0  0
    1.3013    3.7088    0.0000 O   0  0
    2.5989    1.4582    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
  6 20  1  0
 20  2  1  0
 20 21  1  1
  4 22  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <name>
CCI_2022

> <id>
32681

> <plate>
HYCPK24643

> <well>
G21

> <supplier_cmpd_name>
1,3-Dicaffeoylquinic acid

> <ctcr_id>
15542

> <supplier_cmpd_id>
HY-N1412

> <smiles>
O[C@@H]1C[C@@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)(OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3-O-Dicaffeoylquinic acid","1,5-Dicaffeoylquinic acid",HY-N1412,"1,3-Dicaffeoylquinic acid","1,3-Dicaffeoylquinic acid"}

> <pdid>
PD063472

> <targets>
{Akt,PI3K,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  7 10  1  0
M  END
> <name>
CCI_2022

> <id>
32682

> <plate>
HYCPK24640

> <well>
H21

> <supplier_cmpd_name>
Sesamol

> <ctcr_id>
13617

> <supplier_cmpd_id>
HY-N1417

> <smiles>
C1Oc2c(O1)cc(cc2)O

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sesamol,"1,3-Benzodioxol-5-ol","1,3Benzodioxol5ol",533-31-3,533313,"3,4-(Methylenedioxy)phenol","3,4(Methylenedioxy)phenol","3,4-Methylenedioxyphenol","3,4Methylenedioxyphenol","5-Hydroxy-1,3-benzodi
oxole","5Hydroxy1,3benzodioxole","3,4-Methylendioxyphenol","3,4Methylendioxyphenol","Methylene ether of oxyhydroquinone","2H-1,3-Benzodioxol-5-Ol","2H1,3Benzodioxol5Ol",MFCD00005827,Phenol,3,4-(methyl
,4(methyl,T3676}

> <pdid>
PD000473

> <targets>
{AMPK,Apoptosis}

> <classes>
{PI3K/Akt/mTOR signaling,Apoptosis}

> <pubchem_cids>
{68289}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -2.4346  -11.6804    0.0000 C   0  0
   -1.9873  -13.1122    0.0000 O   0  0
   -1.4185  -10.5759    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 N   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    3.8971    0.7500    0.0000 O   0  0
   -3.8983  -11.3525    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  6
 15 14  1  1
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 15  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 11  1  0
 27 14  1  0
 27 28  1  6
 26 29  1  1
 23 30  1  6
 20 31  1  1
 16 32  1  1
  1 33  1  0
M  END
> <name>
CCI_2022

> <id>
32683

> <plate>
HYCPK24633

> <well>
M13

> <supplier_cmpd_name>
Glycocholic acid

> <ctcr_id>
12930

> <supplier_cmpd_id>
HY-N1423

> <smiles>
C(=O)(CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O)O)O

> <pd_targets>
{AMPC,GPBAR1,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Primary active transporter","Small molecule receptor (family A GPCR)","ATP-binding cassette","Lipid-like ligand
 receptor (family A GPCR)","ABCB subfamily","Steroid-like ligand receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Bile acid receptor","ABCB subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Metabolism of steroids","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Anti-inf
lammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts v
ia 7alpha-hydroxycholesterol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glycocholic acid",glycocholate,475-31-0,475310,N-Choloylglycine,NCholoylglycine,Cholylglycine,"Glycine, N-choloyl-","Glycine, Ncholoyl",UNII-G59NX3I3RT,UNIIG59NX3I3RT,N-CHOLYLGLYCINE,NCHOLYLGLYCINE,
G59NX3I3RT,CHEMBL411070,"3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine","3alpha,7alpha,12alphatrihydroxy5betacholan24oylglycine",CHEBI:17687,Glycocholic,T2831}

> <pdid>
PD000682

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10140}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  9 12  1  0
M  END
> <name>
CCI_2022

> <id>
32684

> <plate>
HYCPK24638

> <well>
M8

> <supplier_cmpd_name>
Raspberry ketone

> <ctcr_id>
12910

> <supplier_cmpd_id>
HY-N1426

> <smiles>
CC(=O)CCC1=CC=C(C=C1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4-(4-Hydroxyphenyl)-2-butanone,4(4Hydroxyphenyl)2butanone,"Raspberry ketone",5471-51-2,5471512,4-(4-Hydroxyphenyl)butan-2-one,4(4Hydroxyphenyl)butan2one,Frambinone,Oxyphenalon,Rheosmin,4-Hydroxybenzy
lacetone,4Hydroxybenzylacetone,4-(p-Hydroxyphenyl)-2-butanone,4(pHydroxyphenyl)2butanone,"2-Butanone, 4-(4-hydroxyphenyl)-","2Butanone, 4(4hydroxyphenyl)",Betuligenol,p-Hydroxybe,pHydroxybe,T2S0633}

> <pdid>
PD087280

> <targets>
{Others,PPAR}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{21648}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    3.9000    2.2507    0.0000 C   0  0
    5.1985    3.0016    0.0000 O   0  0
    2.6007    3.0003    0.0000 O   0  0
    3.9000   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
M  END
> <name>
CCI_2022

> <id>
32685

> <plate>
HYCPK24645

> <well>
C19

> <supplier_cmpd_name>
Citric acid

> <ctcr_id>
13767

> <supplier_cmpd_id>
HY-N1428

> <smiles>
C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <pd_targets>
{ALDH1A1,PLIN1,NCE103,CA4,AROQ,TRPV4,PLIN5,CASR,PDCD6,CHP1,CALM1,CADPS,CALM2,CALM3,CADPS2,NRXN1,GSK3A,GSK3B,IMPA1,PKD2L1,FUMC,AKR1B1,ICD,BLANDM-1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel","Membrane receptor",Oxidoreductase,Lyase,"Voltage-gated ion channel","Family C G protein-coupled receptor",Kinase,Hydrolase,"Transient receptor potential c
hannel","Ion receptor (family C GPCR)","Protein Kinase","Calcium sensing receptor","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Voltage-gated ion channels","G protein-coupled receptors","Inositol phosphate turnover","1.-.-.- Oxidoreductases","Transient Receptor Potential
 channels","Calcium-sensing receptor","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Neuronal System","Biological oxidations","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Ion channel transport","Signaling b
y GPCR","Metabolism of carbohydrates","Transmission across Chemical Synapses","Protein-protein interactions at synapses","Inositol phosphate metabolism","Phase I - Functionalization of compounds","Tri
glyceride metabolism","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","GPCR downstream signalling","Glycosaminoglycan metabolism","Neurotransmitter receptors and po
stsynaptic signal transmission","Neurexins and neuroligins","Synthesis of IP2",IP,"and Ins in the cytosol","Metabolism of steroids","Ethanol oxidation","Triglyceride catabolism","TRP channels","G alph
a (i) signalling events","Hyaluronan metabolism","Activation of NMDA receptors and postsynaptic events","Metabolism of steroid hormones","Hyaluronan uptake and degradation","Post NMDA receptor activat
ion events","Pregnenolone biosynthesis","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"citric acid",77-92-9,"2-hydroxypropane-1,2,3-tricarboxylic acid","Citric acid, anhydrous","Anhydrous citric acid",Citro,Citretten,Aciletten,Chemfill,"Hydrocerol A","1,2,3-Propanetricarboxylic acid, 
2-hydroxy-","Kyselina citronova","2-hydroxy-1,2,3-propanetricarboxylic acid","2-Hydroxytricarballylic acid","Citric acid anhydrous","Caswell No. 221C","F 0001 (polycarboxylic acid)","3-Carboxy-3-hydro
xypentane-1,5-dioic acid","2-Hydroxypropanetricarboxylic acid","FEMA No. 2306","FEMA Number 2306",K-Lyte,"Kyselina citronova (Czech)","K-Lyte DS","CCRIS 3292","HSDB 911","EPA Pesticide Chemical Code 0
21801",Uro-trainer,AI3-06286,UNII-XF417D3PSL,"Suby G",MFCD00011669,"NSC 30279","NSC 626579","BRN 0782061",CHEMBL1261,XF417D3PSL,"Kyselina 2-hydroxy-1,2,3-propantrikarbonova (Czech)","Kyselina 2-hydrox
y-1,2,3-propantrikarbonova",CHEBI:30769,".beta.-Hydroxytricarballylic acid",citr,NSC30279,NSC-30279,NSC626579,NSC-626579,"Citric acid, 99",NCGC00090954-03,E330,DSSTox_CID_332,"E 330","beta-Hydroxytric
arballylic acid","CITRATE ANION",DSSTox_RID_75520,DSSTox_GSID_20332,citric-acid,"Citric acid, 99, pure, anhydrous","2-hydroxy-1,2,3-propanetricarboxylic","Citric acid (USAN:JAN)",CAS-77-92-9,"1,3-Prop
anetricarboxylic acid, 2-hydroxy-","Citric acid, 99.5, for analysis, anhydrous",NSC-112226,"EINECS 201-069-1",Citraclean,Citronensaeure,"Anhydrous citrate","citric acid group",2fwp,4aci,4nrm,H3cit,"Ci
tric acid, anhydrous (USP:JAN)","Citric Acid,(S)","Citric acid,anhydrous","Citric acid (8CI)","K-Lyte (Salt/Mix)",PubChem20283,1i2s,1o4l,1rq2,1y4a,2bo4,2c4v,2fw6,4to8,"Citraclean (Salt/Mix)",ACMC-209p
cr,"Citric acid-(13C6)","Citric Acid (Anhydrous)",10402-15-0,Spectrum3_001850,"WLN: QV1XQVQ1VQ",beta-Hydroxytricarballylate,cid_311,"K-Lyte/Cl (Salt/Mix)","K-Lyte DS (Salt/Mix)",bmse000076,HOC(CH2COOH
)2COOH,"EC 201-069-1",NCIStruc1_000057,NCIStruc2_000099,NCIOpen2_004062,NCIOpen2_004502,Oprea1_502996,BSPBio_003240,"Citric acid anhydrous (JAN)","4-03-00-01272 (Beilstein Handbook Reference)","Citric
 Acid, anhydrous, USP",MLS001066346,"citric acid (Fragrance Grade)","Citric acid, anhydrous (USP)","Anhydrous citric acid (JP17)",GTPL2478,"INS NO.330","Citric Acid (Industrial Grade)","Citric acid, a
nalytical standard",DTXSID3020332,BDBM14672,"Citric acid, p.a., 99.5",KBio3_002740,INS-330,4o61,"Citric acid 5 solution in water","Citric acid, Electrophoresis Grade",HMS1787N01,HMS2268B04,Pharmakon16
00-01300013,ZINC895081,"Citric acid 10 solution in water","Citric acid 50 solution in water",HY-N1428,STR12052,"1,2,3-Tricarboxy-2-hydroxypropane",Tox21_113436,Tox21_202405,Tox21_300124,ANW-37129,ANW-
44011,BBL002530,NSC759606,s5761,SBB008922,STK286098,AKOS000119911,"Citric acid, LR, anhydrous, >=99","2-hydroxy-1,2,3-propanetricarboxylate",CS-6965,DB04272,MCULE-7981253226,NE10694,NSC-759606,"3-Carb
oxy-3-hydroxypentane-1,5-dioate","Citric acid, >=99.5, FCC, FG","Citric acid, ACS reagent, >=99.5","Citric Acid, anhydrous powder, A.C.S.","2-Hydroxy-1,3-propanetricarboxylic acid",NCGC00090954-01,NCG
C00090954-02,NCGC00090954-04,NCGC00090954-05,NCGC00254055-01,NCGC00259954-01,AK116143,BP-31028,"Citric Acid, anhydrous granular, A.C.S.",NCI60_022579,SMR000471840,"2-hydroxy-1,2,3-propanetricarboxyic 
acid",SBI-0206765.P001,"Citric acid, SAJ first grade, >=99.5","2-Hydroxy-1,2,3-propane tricarboxylic acid","2-Hydroxy-1,2,3-propanenetricarboxylic acid",B7297,C1949,"Citric Acid, Aqueous Solution (Foo
d Grade)","Citric acid, Vetec(TM) reagent grade, 99",E-330,FT-0623957,FT-0665073,FT-0728530,ST50308093,T8019,"Citric acid, 99.6, ACS reagent, anhydrous",1466-EP2269610A2,1466-EP2269986A1,1466-EP226998
8A2,1466-EP2269989A1,1466-EP2269990A1,1466-EP2270002A1,1466-EP2270003A1,1466-EP2270006A1,1466-EP2270008A1,1466-EP2270011A1,1466-EP2270017A1,1466-EP2270505A1,1466-EP2272516A2,1466-EP2272537A2,1466-EP22
72817A1,1466-EP2272822A1,1466-EP2272825A2,1466-EP2272827A1,1466-EP2272832A1,1466-EP2272834A1,1466-EP2272841A1,1466-EP2272843A1,1466-EP2275102A1,1466-EP2275105A1,1466-EP2275401A1,1466-EP2275403A1,1466-
EP2275404A1,1466-EP2275410A1,1466-EP2275411A2,1466-EP2275412A1,1466-EP2275413A1,1466-EP2275414A1,1466-EP2277507A1,1466-EP2277848A1,1466-EP2277858A1,1466-EP2277866A1,1466-EP2277867A2,1466-EP2280000A1,1
466-EP2280001A1,1466-EP2280003A2,1466-EP2280004A1,1466-EP2280009A1,1466-EP2280010A2,1466-EP2280012A2,1466-EP2280020A1,1466-EP2280021A1,1466-EP2281559A1,1466-EP2281563A1,1466-EP2281813A1,1466-EP2281816
A1,1466-EP2281817A1,1466-EP2281818A1,1466-EP2281819A1,1466-EP2281820A2,1466-EP2281823A2,1466-EP2284149A1,1466-EP2284160A1,1466-EP2284169A1,1466-EP2284178A2,1466-EP2284179A2,1466-EP2286795A1,1466-EP228
6811A1,1466-EP2287153A1,1466-EP2287155A1,1466-EP2287156A1,1466-EP2287160A1,1466-EP2287161A1,1466-EP2287162A1,1466-EP2287165A2,1466-EP2287166A2,1466-EP2287167A1,1466-EP2289509A2,1466-EP2289510A1,1466-E
P2289518A1,1466-EP2289876A1,1466-EP2289879A1,1466-EP2289883A1,1466-EP2289887A2,1466-EP2289888A2,1466-EP2289890A1,1466-EP2289893A1,1466-EP2292227A2,1466-EP2292228A1,1466-EP2292231A1,1466-EP2292233A2,14
66-EP2292234A1,1466-EP2292592A1,1466-EP2292593A2,1466-EP2292611A1,1466-EP2292612A2,1466-EP2292615A1,1466-EP2292617A1,1466-EP2292619A1,1466-EP2292620A2,1466-EP2292621A1,1466-EP2292622A1,1466-EP2292628A
2,1466-EP2295053A1,1466-EP2295401A2,1466-EP2295402A2,1466-EP2295406A1,1466-EP2295407A1,1466-EP2295408A1,1466-EP2295410A1,1466-EP2295412A1,1466-EP2295413A1,1466-EP2295414A1,1466-EP2295415A1,1466-EP2295
416A2,1466-EP2295418A1,1466-EP2295424A1,1466-EP2295426A1,1466-EP2295427A1,1466-EP2295432A1,1466-EP2295433A2,1466-EP2295437A1,1466-EP2298731A1,1466-EP2298734A2,1466-EP2298735A1,1466-EP2298736A1,1466-EP
2298742A1,1466-EP2298744A2,1466-EP2298746A1,1466-EP2298747A1,1466-EP2298748A2,1466-EP2298750A1,1466-EP2298751A2,1466-EP2298754A1,1466-EP2298755A1,1466-EP2298757A2,1466-EP2298758A1,1466-EP2298759A1,146
6-EP2298767A1,1466-EP2298768A1,1466-EP2298772A1,1466-EP2298775A1,1466-EP2298776A1,1466-EP2298778A1,1466-EP2298779A1,1466-EP2301536A1,1466-EP2301538A1,1466-EP2301544A1,1466-EP2301922A1,1466-EP2301923A1
,1466-EP2301925A1,1466-EP2301928A1,1466-EP2301929A1,1466-EP2301930A1,1466-EP2301931A1,1466-EP2301933A1,1466-EP2301934A1,1466-EP2301935A1,1466-EP2301936A1,1466-EP2301937A1,1466-EP2301939A1,1466-EP23019
40A1,1466-EP2301941A1,1466-EP2305219A1,1466-EP2305248A1,1466-EP2305250A1,1466-EP2305257A1,1466-EP2305633A1,1466-EP2305636A1,1466-EP2305641A1,1466-EP2305646A1,1466-EP2305651A1,1466-EP2305652A2,1466-EP2
305653A1,1466-EP2305655A2,1466-EP2305657A2,1466-EP2305659A1,1466-EP2305663A1,1466-EP2305664A1,1466-EP2305666A1,1466-EP2305668A1,1466-EP2305672A1,1466-EP2305673A1,1466-EP2305674A1,1466-EP2305675A1,1466
-EP2305682A1,1466-EP2305683A1,1466-EP2305684A1,1466-EP2305687A1,1466-EP2305808A1,1466-EP2308479A2,1466-EP2308492A1,1466-EP2308510A1,1466-EP2308562A2,1466-EP2308812A2,1466-EP2308828A2,1466-EP2308838A1,
1466-EP2308839A1,1466-EP2308849A1,1466-EP2308850A1,1466-EP2308851A1,1466-EP2308854A1,1466-EP2308857A1,1466-EP2308861A1,1466-EP2308869A1,1466-EP2308871A1,1466-EP2308872A1,1466-EP2308873A1,1466-EP230887
5A1,1466-EP2308877A1,1466-EP2308879A1,1466-EP2311455A1,1466-EP2311494A1,1466-EP2311807A1,1466-EP2311808A1,1466-EP2311809A1,1466-EP2311810A1,1466-EP2311811A1,1466-EP2311814A1,1466-EP2311818A1,1466-EP23
11820A1,1466-EP2311821A1,1466-EP2311822A1,1466-EP2311823A1,1466-EP2311824A1,1466-EP2311827A1,1466-EP2311829A1,1466-EP2311830A1,1466-EP2311831A1,1466-EP2311834A1,1466-EP2311837A1,1466-EP2311839A1,1466-
EP2311840A1,1466-EP2311842A2,1466-EP2311850A1,1466-EP2314574A1,1466-EP2314575A1,1466-EP2314576A1,1466-EP2314577A1,1466-EP2314584A1,1466-EP2314585A1,1466-EP2314586A1,1466-EP2314587A1,1466-EP2314589A1,1
466-EP2314593A1,1466-EP2316457A1,1466-EP2316458A1,1466-EP2316459A1,1466-EP2316470A2,1466-EP2316824A1,1466-EP2316825A1,1466-EP2316826A1,1466-EP2316827A1,1466-EP2316828A1,1466-EP2316829A1,1466-EP2316831
A1,1466-EP2316832A1,1466-EP2316833A1,1466-EP2316834A1,1466-EP2316835A1,1466-EP2316836A1,1466-EP2316837A1,1466-EP2316974A1,1466-EP2371799A1,1466-EP2371802A1,1466-EP2371811A2,1466-EP2371814A1,1466-EP237
2017A1,1466-EP2374454A1,1466-EP2374526A1,1466-EP2374780A1,1466-EP2374781A1,1466-EP2374790A1,1466-EP2374895A1,1466-EP2377510A1,1466-EP2377848A1,1466-EP2380568A1,C00158,D00037,111855-EP2295439A1,111855-
EP2298761A1,AE-562/40806920,"Citric acid, BioUltra, anhydrous, >=99.5 (T)",Q159683,J-520099,"1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)",Z56754862,"Citric acid, certified reference material, Tr
aceCERT(R)","Citric acid, meets USP testing specifications, anhydrous",F2191-0222,8F5D336A-442D-434A-9FB0-E400FF74E343,"Citrate standard for IC, 1000 mg/L, analytical standard","1,2,3-PROPANETRICARBOX
YLIC ACID,2-HYDROXY  (CITRIC ACID)","Citric acid, United States Pharmacopeia (USP) Reference Standard","Citric acid, anhydrous, cell culture tested, plant cell culture tested","Citric acid, anhydrous,
 European Pharmacopoeia (EP) Reference Standard","Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5","Citric acid, for molecular biology, anhydrous, Rnase and Protease free",T5S0
636,"Citric acid"}

> <pdid>
PD008874

> <targets>
{Others,Antibiotic,Apoptosis,Bacterial,Endogenous Metabolite}

> <classes>
{Others,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{311}

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 N   0  0
   -7.1576   -5.2926    0.0000 C   0  0
   -8.1745   -6.3964    0.0000 C   0  0
   -9.6390   -6.0685    0.0000 S   0  0
  -10.0867   -4.6369    0.0000 O   0  0
  -11.1027   -5.7402    0.0000 O   0  0
  -10.6560   -7.1723    0.0000 O   0  0
  -12.1197   -6.8447    0.0000 Na  0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  1
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  6
 29 31  1  0
 31 19  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  0
 34 15  1  0
 34 18  1  0
 34 35  1  6
M  END
> <name>
CCI_2022

> <id>
32686

> <plate>
HYCPK24645

> <well>
N5

> <supplier_cmpd_name>
Taurochenodeoxycholic acid (sodium salt)

> <ctcr_id>
15844

> <supplier_cmpd_id>
HY-N1429

> <smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O[Na])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"12-Deoxycholyltaurine (sodium salt)",HY-N1429,"Taurochenodeoxycholic acid (sodium salt)","Taurochenodeoxycholic acid (sodium salt)"}

> <pdid>

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  1  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  2  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  1  0  0  0
    2.6209   -7.4702    0.0000 C   0  0  2  0  0  0
    2.6156   -5.9703    0.0000 C   0  0  1  0  0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
    3.9120   -5.2157    0.0000 O   0  0
    3.9225   -8.2157    0.0000 O   0  0
    1.3266   -9.7256    0.0000 C   0  0
    0.0291  -10.4783    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 15 22  1  6
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  6
 28 31  1  1
 27 32  1  6
 26 33  1  1
 33 34  1  0
  7 35  1  0
  6 36  1  0
  1 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
> <name>
CCI_2022

> <id>
32687

> <plate>
HYCPK24643

> <well>
L13

> <supplier_cmpd_name>
Oroxin B

> <ctcr_id>
13187

> <supplier_cmpd_id>
HY-N1435

> <smiles>
c1(cc(=O)c2c(c(c(cc2o1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxin B",114482-86-9,114482869,baicalein-7-o-diglucoside,baicalein7odiglucoside,Baicalein-7-O-gentiobioside,Baicalein7Ogentiobioside,"Oroxin B, >=98 (HPLC)",HY-N1435,HYN1435,8197AH,MFCD22125002,s91
90,AKOS030573619,ZINC195823779,CCG-270173,CCG270173,CS-0016867,CS0016867,T3780}

> <pdid>
PD065252

> <targets>
{Others,Apoptosis,Autophagy,PI3K,PTEN}

> <classes>
{Others,Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{10077207}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  6
M  END
> <name>
CCI_2022

> <id>
32688

> <plate>
HYCPK24643

> <well>
G15

> <supplier_cmpd_name>
Isoquercetin

> <ctcr_id>
4326

> <supplier_cmpd_id>
HY-N1445

> <smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Isoquercetin,Isoquercitrin,482-35-9,482359,"Quercetin 3-glucoside","Quercetin 3glucoside",Hirsutrin,"Quercetin 3-o-glucopyranoside","Quercetin 3oglucopyranoside",3-Glucosylquercetin,3Glucosylquerceti
n,"Glucosyl 3-quercetin","Glucosyl 3quercetin","Quercetol 3-glucoside","Quercetol 3glucoside","Quercetin 3-D-glucoside","Quercetin 3Dglucoside","Quercetin 3-O-glucoside","Quercetin 3Oglucoside","Querc
etin 3-monogluc","Quercetin 3monogluc",SAM001246767,CPD000466391}

> <pdid>
PD002964

> <targets>
{NF-ºB,NO Synthase}

> <classes>
{Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{5280804}

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2541    0.0000 O   0  0
   18.2063   12.0037    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
32689

> <plate>
HYCPK24644

> <well>
N18

> <supplier_cmpd_name>
Sodium oleate

> <ctcr_id>
16194

> <supplier_cmpd_id>
HY-N1446B

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oleic acid (sodium)","9-cis-Octadecenoic acid (sodium)","9Z-Octadecenoic acid (sodium)",HY-N1446B,"Sodium oleate","Sodium oleate"}

> <pdid>
PD157330

> <targets>
{Apoptosis,Na+/K+ ATPase}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.1713    3.7525    0.0000 C   0  0
    3.1761    2.6388    0.0000 C   0  0
    4.6437    2.9528    0.0000 C   0  0
    5.1065    4.3805    0.0000 C   0  0
    4.1017    5.4942    0.0000 O   0  0
    6.5741    4.6944    0.0000 C   0  0
    7.0369    6.1221    0.0000 C   0  0
    6.0321    7.2358    0.0000 C   0  0
    8.5046    6.4361    0.0000 C   0  0
    8.9671    7.8630    0.0000 O   0  0
    9.5094    5.3224    0.0000 O   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
    3.1758   -2.6407    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 24  1  0
 30 31  1  0
 30 32  1  0
 25 33  1  0
 22 34  1  0
 16 35  1  0
 15 36  1  0
 14 37  1  0
M  END
> <name>
CCI_2022

> <id>
32690

> <plate>
HYCPK24641

> <well>
H5

> <supplier_cmpd_name>
Ganoderic acid A

> <ctcr_id>
12317

> <supplier_cmpd_id>
HY-N1447

> <smiles>
CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O

> <pd_targets>
{TNF}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-10 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{"Ganoderic acid A",81907-62-2,81907622,GA?A,BCP13011,9436AF,"7beta,15alpha-Dihydroxy-3,11,23-trioxo-5alpha-lanost-8-en-26-oic acid","7beta,15alphaDihydroxy3,11,23trioxo5alphalanost8en26oic acid",T6S1
141}

> <pdid>
PD078307

> <targets>
{NF-¦ÊB,Apoptosis,Autophagy,Endogenous Metabolite}

> <classes>
{NF-¦ªb,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{14109402}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.2166    3.7363    0.0000 C   0  0
    3.2073    2.6100    0.0000 C   0  0
    4.6780    2.9052    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -7.7943    5.9999    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -6.4598    2.2504    0.0000 C   0  0
   -7.7763    4.5302    0.0000 C   0  0
   -2.5981    4.5000    0.0000 C   0  0
    1.3959   -2.2452    0.0000 C   0  0
    2.7397   -2.9117    0.0000 O   0  0
    0.1470   -3.0761    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 23  1  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 25  7  1  0
 23 26  1  0
 22 27  1  0
 18 28  1  0
 18 29  1  0
 13 30  1  0
  7 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32691

> <plate>
HYCPK24636

> <well>
E15

> <supplier_cmpd_name>
Betulonic acid

> <ctcr_id>
12966

> <supplier_cmpd_id>
HY-N1451

> <smiles>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O

> <pd_targets>
{LMNA,SKA,GPBAR1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Kinase,Protease,"Family A G protein-coupled receptor","Cysteine protease","Small molecule receptor (family A GPCR)","Cysteine protease CA clan","Lip
id-like ligand receptor (family A GPCR)","Cysteine protease C1A family","Steroid-like ligand receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-Oxolup-20(29)-en-28-oic acid","3Oxolup20(29)en28oic acid",DTXSID80963280,BCP18477,NSC152534,ACN-035804,ACN035804,NSC-152534,LS-15289,LS15289,"3-Oxolup-20(29)-en-28-oic acid pound>>Liquidambaric ac
id","3Oxolup20(29)en28oic acid pound>>Liquidambaric acid",T5S0018,"Betulonic acid"}

> <pdid>
PD063625

> <targets>
{Others,HSV,Parasite}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{289985}

$$$$
CCI_2022
  SciTegic11012413012D

 50 54  0  0  1  0            999 V2000
   -0.2842    2.4283    0.0000 C   0  0
   -1.5934    3.1604    0.0000 C   0  0
   -1.6135    4.6602    0.0000 C   0  0
   -2.8832    2.3930    0.0000 C   0  0
   -4.1932    3.1255    0.0000 C   0  0
   -4.2133    4.6253    0.0000 O   0  0
   -5.4830    2.3581    0.0000 O   0  0
   -6.7929    3.0906    0.0000 C   0  0  1  0  0  0
   -8.0832    2.3254    0.0000 C   0  0  2  0  0  0
   -8.0625    0.8247    0.0000 O   0  0
   -9.3526    0.0547    0.0000 C   0  0  2  0  0  0
   -9.3157   -1.2843    0.0000 C   0  0
  -10.4734   -1.9861    0.0000 C   0  0
  -11.6680   -1.3490    0.0000 C   0  0  1  0  0  0
  -12.8257   -2.0509    0.0000 C   0  0
  -14.0383   -1.4143    0.0000 C   0  0
  -14.0752   -0.0753    0.0000 C   0  0  1  0  0  0
  -15.2707    0.5979    0.0000 C   0  0
  -15.3081    1.9550    0.0000 C   0  0  1  0  0  0
  -14.1504    2.6569    0.0000 C   0  0
  -12.9378    2.0203    0.0000 C   0  0
  -12.9004    0.6632    0.0000 C   0  0  1  0  0  0
  -11.7049   -0.0101    0.0000 C   0  0  1  0  0  0
  -11.7461    1.4894    0.0000 C   0  0
  -10.5482    0.7280    0.0000 C   0  0
  -17.1404    0.7637    0.0000 C   0  0
  -18.5939    1.1345    0.0000 C   0  0
  -16.0718   -1.2168    0.0000 C   0  0  2  0  0  0
  -16.4840   -2.6591    0.0000 O   0  0
  -10.4290   -3.4879    0.0000 C   0  0
   -9.1088   -4.2000    0.0000 O   0  0
  -11.7055   -4.2756    0.0000 O   0  0
   -9.3908    3.0603    0.0000 O   0  0
   -9.4083    4.5602    0.0000 C   0  0  2  0  0  0
  -10.7182    5.2928    0.0000 C   0  0
  -12.0073    4.5259    0.0000 O   0  0
   -8.1181    5.3253    0.0000 C   0  0  1  0  0  0
   -8.1386    6.8260    0.0000 O   0  0
   -9.4481    7.5594    0.0000 S   0  0
  -10.7370    6.7920    0.0000 O   0  0
   -9.4282    6.0595    0.0000 O   0  0
   -9.4687    9.0600    0.0000 O   0  0
  -10.7774    9.7930    0.0000 K   0  0
   -6.8104    4.5905    0.0000 C   0  0  2  0  0  0
   -5.5210    5.3586    0.0000 O   0  0
   -5.5406    6.8593    0.0000 S   0  0
   -6.8496    7.5919    0.0000 O   0  0
   -6.8296    6.0922    0.0000 O   0  0
   -4.2513    7.6275    0.0000 O   0  0
   -4.2709    9.1274    0.0000 K   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 22 21  1  1
 22 17  1  0
 22 23  1  0
 23 14  1  0
 23 24  1  1
 23 25  1  0
 25 11  1  0
 19 26  1  0
 26 27  2  0
 26 28  1  0
 28 17  1  0
 28 29  1  1
 13 30  1  0
 30 31  2  0
 30 32  1  0
  9 33  1  0
 33 34  1  0
 34 35  1  6
 35 36  1  0
 34 37  1  0
 37 38  1  1
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
 42 43  1  0
 37 44  1  0
 44  8  1  0
 44 45  1  6
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 49 50  1  0
M  END
> <name>
CCI_2022

> <id>
32692

> <plate>
HYCPK24635

> <well>
G5

> <supplier_cmpd_name>
Atractyloside (potassium salt)

> <ctcr_id>
14336

> <supplier_cmpd_id>
HY-N1462

> <smiles>
CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2CC([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)O[K])[C@@H]1OS(=O)(=O)O[K]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1462,"Atractyloside (potassium salt)","Atractyloside (potassium salt)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  1  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5855   -5.9981    0.0000 C   0  0
   -2.5825   -7.4981    0.0000 O   0  0
   -1.2878   -5.2459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20  9  1  0
 17 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 22  1  0
 29 30  1  1
 24 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32693

> <plate>
HYCPK24633

> <well>
C3

> <supplier_cmpd_name>
Luteolin 7-O-glucuronide

> <ctcr_id>
13292

> <supplier_cmpd_id>
HY-N1463

> <smiles>
Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(cc3O2)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UTEOLIN7GLUCURONID,"Luteolin 7-glucuronide","Luteolin 7glucuronide","Luteolin 7-O-glucuronide","Luteolin 7Oglucuronide",29741-10-4,29741104,"Cyanidenon-7-O-beta-D-glucuronic acid","Cyanidenon7ObetaDg
lucuronic acid","Luteolin 7-O-beta-D-glucuronopyranoside","Luteolin 7ObetaDglucuronopyranoside",UNII-R4346D0X7P,UNIIR4346D0X7P,CHEBI:18128,R4346D0X7P,Luteolin-7-glucuronide,Luteolin7glucuronide,"luteo
lin 7-O-beta-D-gluc","luteolin 7ObetaDgluc",T3850}

> <pdid>
PD064990

> <targets>
{Others,MMP}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5280601}

$$$$
CCI_2022
  SciTegic11012413012D

 54 60  0  0  0  0            999 V2000
    0.0074   -2.9950    0.0000 C   0  0
    1.3065   -3.7450    0.0000 C   0  0
    1.3066   -5.2450    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0
    3.9046   -5.2449    0.0000 C   0  0
    3.9047   -3.7448    0.0000 C   0  0
    2.6055   -2.9949    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.0704    4.8897    0.0000 C   0  0
   -7.4223    6.3103    0.0000 C   0  0
   -8.8021    6.8986    0.0000 O   0  0
   -6.1220    7.0581    0.0000 C   0  0
   -5.0090    6.0526    0.0000 C   0  0
   -5.6214    4.6833    0.0000 O   0  0
   -3.5423    6.3585    0.0000 C   0  0
   -2.5421    5.2407    0.0000 C   0  0
   -3.0739    7.7835    0.0000 C   0  0
   -8.5374    5.2026    0.0000 C   0  0
   -8.9928    2.2500    0.0000 O   0  0
   -5.3512    0.0080    0.0000 C   0  0
   -5.2995    3.9946    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7988   -1.4819    0.0000 O   0  0
    5.2037   -5.9949    0.0000 O   0  0
    2.6057   -7.4949    0.0000 O   0  0
    0.0076   -5.9950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 33 42  1  0
 31 43  1  0
 29 44  1  0
 28 45  1  0
 24 46  1  0
 20 47  1  0
 47 16  1  0
 47 48  1  0
 47 49  1  0
 11 50  1  0
 10 51  1  0
  5 52  1  0
  4 53  1  0
  3 54  1  0
M  END
> <name>
CCI_2022

> <id>
32694

> <plate>
HYCPK24640

> <well>
K14

> <supplier_cmpd_name>
Picfeltarraenin IA

> <ctcr_id>
12001

> <supplier_cmpd_id>
HY-N1474

> <smiles>
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picfeltarraenin IA",97230-47-2,97230472,T5S1025}

> <pdid>
PD088129

> <targets>
{AChE}

> <classes>
{Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{3740195}

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  6
  1  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
CCI_2022

> <id>
32695

> <plate>
HYCPK24633

> <well>
A9

> <supplier_cmpd_name>
Dencichine

> <ctcr_id>
13372

> <supplier_cmpd_id>
HY-N1477

> <smiles>
C([C@@H](C(=O)O)N)NC(=O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L-Alanine, 3-((carboxycarbonyl)amino)- (9CI)","LAlanine, 3((carboxycarbonyl)amino) (9CI)",Dencichin,Dencichine,L-Dencichin,LDencichin,"(S)-2-Amino-3-(carboxyformamido)propanoic acid","(S)2Amino3(car
boxyformamido)propanoic acid",5302-45-4,5302454,beta-N-oxalylamino-L-alanine,betaNoxalylaminoLalanine,UNII-O8VT5BZ48B,UNIIO8VT5BZ48B,beta-ODAP,betaODAP,"3-N-Oxalyl-L-2,3-diaminopropanoic acid","3NOxal
ylL2,3diaminopropanoic acid",3-((carbo,3((carbo,TL0001,dencichine}

> <pdid>
PD098682

> <targets>
{Others,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{440259}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
M  END
> <name>
CCI_2022

> <id>
32696

> <plate>
HYCPK24646

> <well>
B9

> <supplier_cmpd_name>
(-)-Fucose

> <ctcr_id>
16219

> <supplier_cmpd_id>
HY-N1480

> <smiles>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Desoxygalactose,L-(-)-Fucose,L-Galactomethylose,HY-N1480,(-)-Fucose,(-)-Fucose}

> <pdid>
PD018371

> <targets>
{Endogenous Metabolite,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
   -2.2720   -3.9206    0.0000 C   0  0
   -1.1263   -2.9524    0.0000 C   0  0  1  0  0  0
   -1.2362   -1.4565    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0
   -0.9524    0.4088    0.0000 O   0  0
    1.3000   -2.2500    0.0000 C   0  0  2  0  0  0
    0.3304   -3.3102    0.0000 C   0  0  1  0  0  0
    0.7659   -4.7456    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0  1  0  0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0  2  0  0  0
    6.4989   -2.2502    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 C   0  0  1  0  0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    0.0011    3.0002    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    2.5935    1.4994    0.0000 C   0  0
    1.8277    2.7891    0.0000 C   0  0
    1.8283    0.2093    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  2  1  0
  7  8  1  1
  6  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  6
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21  4  1  0
 21 22  2  0
 17 23  1  0
 23 16  1  0
 23 24  1  0
 23 25  1  0
M  END
> <name>
CCI_2022

> <id>
32697

> <plate>
HYCPK24635

> <well>
K9

> <supplier_cmpd_name>
7beta-Hydroxylathyrol

> <ctcr_id>
16000

> <supplier_cmpd_id>
HY-N1484

> <smiles>
C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@@H](O)C(=C)[C@H](O)C[C@H]3[C@@H](\C=C(\C)/C2=O)C3(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1484,7beta-Hydroxylathyrol,7beta-Hydroxylathyrol}

> <pdid>
PD071315

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
M  END
> <name>
CCI_2022

> <id>
32698

> <plate>
HYCPK24641

> <well>
A22

> <supplier_cmpd_name>
Pulegone

> <ctcr_id>
12308

> <supplier_cmpd_id>
HY-N1500

> <smiles>
CC1CCC(=C(C)C)C(=O)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pulegone,p-Menth-4(8)-en-3-one,pMenth4(8)en3one,(+-)-Pulegone,(+)Pulegone,4(8)-p-Menthen-3-one,4(8)pMenthen3one,89-82-7,89827,15932-80-6,15932806,5-Methyl-2-(1-methylethylidene)cyclohexanone,5Methyl2
(1methylethylidene)cyclohexanone,2-Isopropylidene-5-methylcyclohexanone,2Isopropylidene5methylcyclohexanone,"Cyclohexanone, 5-methyl-2-(1-methylethylidene)-","Cyclohexanone, 5methyl2(1methylethylidene
)",d-p-Menth-4(8)-en-3-one,dpMenth4(8)en3one,1-I,1I,TCS0102}

> <pdid>
PD085564

> <targets>
{L-type calcium channel,Endogenous Metabolite,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{6988}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
32699

> <plate>
HYCPK24644

> <well>
H7

> <supplier_cmpd_name>
Loureirin B

> <ctcr_id>
11799

> <supplier_cmpd_id>
HY-N1504

> <smiles>
COc1cc(c(c(c1)OC)CCC(=O)c1ccc(cc1)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loureirin B",119425-90-0,119425900,"1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one","1(4hydroxyphenyl)3(2,4,6trimethoxyphenyl)propan1one",UNII-P47L69798O,UNIIP47L69798O,LOUREIRIN-B,LOURE
IRINB,P47L69798O,"1-Propanone, 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-","1Propanone, 1(4hydroxyphenyl)3(2,4,6trimethoxyphenyl)",Propan-1-one,Propan1one,1-(4-hydroxyphenyl)-3-(2,1(4hydroxypheny
l)3(2,4,6-trimethoxyp,6trimethoxyp,T3876}

> <pdid>
PD065079

> <targets>
{ERK,JNK,PAI-1,Potassium Channel}

> <classes>
{MAPK,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Stem Cells,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{189670}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.1713    3.7525    0.0000 C   0  0
    3.1761    2.6388    0.0000 C   0  0
    4.6437    2.9528    0.0000 C   0  0
    5.1065    4.3805    0.0000 C   0  0
    4.1017    5.4942    0.0000 O   0  0
    6.5741    4.6944    0.0000 C   0  0
    7.0369    6.1221    0.0000 C   0  0
    6.0321    7.2358    0.0000 C   0  0
    8.5046    6.4361    0.0000 C   0  0
    8.9671    7.8630    0.0000 O   0  0
    9.5094    5.3224    0.0000 O   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.1758   -2.6407    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 25  1  0
 31 32  1  0
 31 33  1  0
 26 34  1  0
 23 35  1  0
 17 36  1  0
 16 37  1  0
M  END
> <name>
CCI_2022

> <id>
32700

> <plate>
HYCPK24642

> <well>
A21

> <supplier_cmpd_name>
Ganoderic acid D

> <ctcr_id>
13734

> <supplier_cmpd_id>
HY-N1511

> <smiles>
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C

> <pd_targets>
{TNF}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-10 signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ganoderic Acid D","Ganoderic acid C1",108340-60-9,108340609,95311-97-0,95311970,Ganoderic-acid-D;GAD,GanodericacidD;GAD,GAC1,"7-Hydroxy-3,11,15,23-tetraoxolanost-8-en-26-oic acid","7Hydroxy3,11,15,2
3tetraoxolanost8en26oic acid",BCP19152,BCP24006,VZ32299,DB-057574,DB057574,FT-0630987,FT0630987,FT-0775317,FT0775317,7-Hydroxy-3,7Hydroxy3,11,15,23-tetraoxo-(7bet,23tetraoxo(7bet,T5S1133,"Ganoderic ac
id D"}

> <pdid>
PD083402

> <targets>
{Others,Apoptosis,Sirtuin}

> <classes>
{Others,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{14109405}

$$$$
CCI_2022
  SciTegic11012413012D

 26 31  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.1405   -2.0490    0.0000 C   0  0  1  0  0  0
   -3.6405   -2.0490    0.0000 O   0  0
   -4.3905   -0.7500    0.0000 C   0  0  1  0  0  0
   -3.6405   -2.0491    0.0000 C   0  0  1  0  0  0
   -2.1405   -2.0490    0.0000 C   0  0
   -1.3905   -0.7500    0.0000 C   0  0
   -2.1405    0.5490    0.0000 C   0  0  2  0  0  0
   -3.6405    0.5490    0.0000 C   0  0  2  0  0  0
   -2.1701    0.0000    0.0000 C   0  0
   -0.9378    0.8553    0.0000 O   0  0
   -2.1701   -1.5000    0.0000 C   0  0
   -0.9378   -2.3553    0.0000 C   0  0
   -3.4478   -1.5308    0.0000 C   0  0  2  0  0  0
   -2.1680   -0.7484    0.0000 O   0  0
   -3.1717   -2.3295    0.0000 O   0  0
   -2.1816   -2.3349    0.0000 C   0  0  1  0  0  0
   -2.3315   -3.8274    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  6
 13 14  1  0
 15 14  1  1
 15  8  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 19 12  1  0
 19 20  2  0
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23  9  1  0
 21 24  1  0
 24 25  1  6
 24 26  1  0
 26  2  1  1
 26  8  1  0
M  END
> <name>
CCI_2022

> <id>
32701

> <plate>
HYCPK24640

> <well>
P3

> <supplier_cmpd_name>
Ponicidin

> <ctcr_id>
15260

> <supplier_cmpd_id>
HY-N1535

> <smiles>
CC1(C)CC[C@H](O)C23[C@H]4O[C@H]5[C@H]6CC[C@@H]2[C@@]5(C(=O)C6=C)[C@](O)(O4)[C@@H](O)[C@H]13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rubescensine B",HY-N1535,Ponicidin,Ponicidin}

> <pdid>
PD158068

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
 18  7  1  0
 15 19  1  6
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30  3  1  0
 30 31  1  6
M  END
> <name>
CCI_2022

> <id>
32702

> <plate>
HYCPK24646

> <well>
F13

> <supplier_cmpd_name>
Prunin

> <ctcr_id>
15910

> <supplier_cmpd_id>
HY-N1549

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Naringenin 7-0-glucoside",HY-N1549,Prunin,Prunin}

> <pdid>
PD127306

> <targets>
{Enterovirus,Phosphatase}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
M  END
> <name>
CCI_2022

> <id>
32703

> <plate>
HYCPK24645

> <well>
C11

> <supplier_cmpd_name>
Pyrogallol

> <ctcr_id>
13771

> <supplier_cmpd_id>
HY-N1579

> <smiles>
C1=CC(=C(C(=C1)O)O)O

> <pd_targets>
{ALDH1A1,FFP,ALOX15,CA6,TDP1,LUXP,LMNA,P4HA1,CA1,CA4,HPGD,CA2,RECQL,HSD17B10,EGFR,FYN}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Oxidoreductase,Transferase,Lyase,Hydrolase,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine prot
ein kinase Src family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Carbonic anhydrases","Catalytic receptors",Lipoxygenases,"Prostaglandin synthases","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)"
,"Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Cell Cycle","Extracellular matrix organization","Immune System","Transport of small molecules","Signal Transduction",Disease,"Biological oxidations","Metabolism of lipids","R
eversible hydration of carbon dioxide","DNA Double-Strand Break Repair",Mitotic,"Collagen formation","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Metabolism of amino acids 
and derivatives","Signaling by GPCR","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ)","M P
hase","Collagen biosynthesis and modifying enzymes","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Branched-chain amino acid catabolism","GPCR downstream signall
ing","HIV Infection","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","G alpha (q) signallin
g events","Host Interactions of HIV factors","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Interleukin-12 signaling","Biosynthesis of D-series resolvins","Gastrin-CREB signalling pathway via PKC a
nd MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JA
K-STAT signaling after Interleukin-12 stimulation","EGFR Transactivation by Gastrin","Nef and signal transduction","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{pyrogallol,"benzene-1,2,3-triol","benzene1,2,3triol",87-66-1,87661,"1,2,3-trihydroxybenzene","1,2,3trihydroxybenzene","pyrogallic acid","1,2,3-benzenetriol","1,2,3benzenetriol","Fouramine Brown AP","
fourrine PG","fourrine 85",Pyro,Piral,"C.I. Oxidation Base 32","fouramine base ap","C.I. 76515",1,2,3-Trihydroxyben,3Trihydroxyben,T3749,Pyrogallol}

> <pdid>
PD044245

> <targets>
{Others,Apoptosis,Endogenous Metabolite,Fungal}

> <classes>
{Others,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1057}

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    7.8059   -2.9864    0.0000 O   0  0
    7.8007   -1.4864    0.0000 C   0  0  2  0  0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 Br  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 15  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
32704

> <plate>
HYCPK24642

> <well>
F13

> <supplier_cmpd_name>
Halofuginone

> <ctcr_id>
16144

> <supplier_cmpd_id>
HY-N1584

> <smiles>
O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RU-19110,HY-N1584,Halofuginone,Halofuginone}

> <pdid>
PD006225

> <targets>
{Calcium Channel,DNA/RNA Synthesis,Parasite,Sodium Channel,TGF-beta/Smad}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0  2  0  0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    7.8007   -1.4864    0.0000 N   0  0
    9.0971   -0.7319    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -5.1962    1.5000    0.0000 Br  0  0
    5.1923    1.5046    0.0000 O   0  0
   11.5971   -0.7436    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 11  1  0
 20 21  2  0
 17 22  1  0
 16 23  1  0
  3 24  1  6
M  END
> <name>
CCI_2022

> <id>
32705

> <plate>
HYCPK24642

> <well>
B4

> <supplier_cmpd_name>
Halofuginone (hydrobromide)

> <ctcr_id>
11691

> <supplier_cmpd_id>
HY-N1584A

> <smiles>
C1C[C@H]([C@@H](NC1)CC(=O)Cn1cnc2cc(c(cc2c1=O)Cl)Br)O.Br

> <pd_targets>
{PRORS}

> <pathway_gtopdb>
{Enzyme,Ligase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Antimalarial targets","Aminoacyl-tRNA synthetases"}

> <pathway_reactome>
{}

> <broad_targets>
{COL1A1,MMP2}

> <broad_moa>
{"collagenase inhibitor"}

> <synonyms>
{"Halofuginone hydrobromide",64924-67-0,64924670,Stenorol,Tempostatin,NSC-713205,NSC713205,"Halofuginone (hydrobromide)","Ru 19110",Halofuginonehydrobromide,"Halofuginone hydrobromide (USAN)","Halofug
inone HBr","Stenorol (TN)",HT-100,HT100,Ha,T3524}

> <pdid>
PD006225

> <targets>
{ProRS,Calcium Channel,DNA/RNA Synthesis,Parasite,Sodium Channel,TGF-beta/Smad}

> <classes>
{Others,Anti-infection,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{400771}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
32706

> <plate>
HYCPK24643

> <well>
G3

> <supplier_cmpd_name>
3,4-Dimethoxycinnamic acid

> <ctcr_id>
2688

> <supplier_cmpd_id>
HY-N1778

> <smiles>
COc1ccc(/C=C/C(O)=O)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4DIMETHOXYCINNAMIC ACI","4 DIMETHOXYCINNAMIC ACI","3,4-DIMETHOXYCINNAMIC ACID","3,4DIMETHOXYCINNAMIC ACID","3,4 DIMETHOXYCINNAMIC ACID",2316-26-9,2316269,"2316 26 9","Dimethylcaffeic acid",14737-89-
4,14737894,"14737 89 4",Caf,T3759,1505130,210567,"3,4-Dimethoxycinnamic acid","DIMETHYLCAFFEIC ACID"}

> <pdid>
PD002140

> <targets>
{Reactive Oxygen Species,Virus Protease}

> <classes>
{Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{717531}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6071   -5.9984    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
32707

> <plate>
HYCPK24636

> <well>
G13

> <supplier_cmpd_name>
4'-O-Methylbavachalcone

> <ctcr_id>
14521

> <supplier_cmpd_id>
HY-N1910

> <smiles>
COc1cc(O)c(cc1CC=C(C)C)C(=O)\C=C\c2ccc(O)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1910,4'-O-Methylbavachalcone,4'-O-Methylbavachalcone}

> <pdid>
PD005129

> <targets>
{SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -5.1973   -0.0041    0.0000 C   0  0
   -3.8994    0.7477    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.3021    2.2508    0.0000 O   0  0
   -2.6022    2.9990    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.8999   -3.7498    0.0000 C   0  0
    5.1987   -4.5002    0.0000 C   0  0
    6.4980   -3.7506    0.0000 C   0  0
    7.6119   -4.7539    0.0000 O   0  0
    7.0014   -6.1241    0.0000 C   0  0
    5.5097   -5.9668    0.0000 O   0  0
    6.4984   -2.2506    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  2  3
 20 12  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25  7  1  0
  8 26  1  0
 26 27  2  3
 27  3  1  0
M  END
> <name>
CCI_2022

> <id>
32708

> <plate>
HYCPK24644

> <well>
A19

> <supplier_cmpd_name>
Allocryptopine

> <ctcr_id>
13289

> <supplier_cmpd_id>
HY-N1933

> <smiles>
COC1=C(OC)C2=C(CC(=O)C3=CC4=C(OCO4)C=C3CCN(C)C2)C=C1

> <pd_targets>
{CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Allocryptopine,485-91-6,485916,Thalictrimine,alpha-Allocryptopine,alphaAllocryptopine,24240-04-8,24240048,Allocrytopine,alpha-Fagarine,alphaFagarine,beta-Homochelidonine,betaHomochelidonine,"Fagarine
 I",UNII-EK27J8ROYB,UNIIEK27J8ROYB,.alpha.-Fagarine,.alpha.Fagarine,CHEBI:17390,.alpha.-Allocryptopine,.alpha.Allocryptopine,.beta.-Homochelidonine,.beta.Homochelidonine,EK27J8ROYB,NSC64,T3A2467}

> <pdid>
PD098705

> <targets>
{Others,Potassium Channel}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{98570}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 15  1  0
 27 28  1  0
 28 11  1  0
M  END
> <name>
CCI_2022

> <id>
32709

> <plate>
HYCPK24639

> <well>
L13

> <supplier_cmpd_name>
5-O-Demethylnobiletin

> <ctcr_id>
6813

> <supplier_cmpd_id>
HY-N1942

> <smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2

> <pd_targets>
{MAPT,LMNA,ALDH1A1,CYP3A4,MAPK1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other nuclear protein",Enzyme,Oxidoreductase,"Cytochrome P450",Kinase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 3A","CMGC protein kinase group","C
ytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Metabolism,"Immune System","Transmission across Chemical Synapses",Mitotic,"Biological oxidations","Metabolism of lipids","Innate Immune System","Neurotransmitter recep
tors and postsynaptic signal transmission","M Phase","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Activation of
 NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Post NMDA receptor activation ev
ents","Mitotic Anaphase","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-l
ike SPMs","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Demethylnobiletin,5Demethylnobiletin,5-O-Demethylnobiletin,5ODemethylnobiletin,2174-59-6,2174596,5-O-Desmethylnobiletin,5ODesmethylnobiletin,"2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-c
hromen-4-one","2(3,4dimethoxyphenyl)5hydroxy6,7,8trimethoxy4Hchromen4one","5-hydroxy-6,7,8,3',4'-pentamethoxyflavone","5hydroxy6,7,8,3',4'pentamethoxyflavone",UNII-OGE0V42MOT,UNIIOGE0V42MOT,OGE0V42MOT
,2-,2,1505030,DEMETHYLNOBILETIN}

> <pdid>
PD000645

> <targets>
{Leukotriene Receptor,Lipoxygenase}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{358832}

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
   10.4010    1.5002    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
32710

> <plate>
HYCPK24646

> <well>
D13

> <supplier_cmpd_name>
Nerolidol

> <ctcr_id>
4060

> <supplier_cmpd_id>
HY-N1944

> <smiles>
CC(C)=CCC\C(C)=C\CCC(C)(O)C=C

> <pd_targets>
{ALOX15,FTL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Metabolism of lipids","Membrane Trafficking","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Biosynthesis o
f DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{trans-Nerolidol,transNerolidol,7212-44-4,7212444,40716-66-3,40716663,"(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol","(6E)3,7,11trimethyldodeca1,6,10trien3ol","3,7,11-Trimethyldodeca-1,6,10-trien-3-o
l","3,7,11Trimethyldodeca1,6,10trien3ol","(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol","(E)3,7,11Trimethyldodeca1,6,10trien3ol","FCI 119b",Peruviol,3,7,11-Trimethyl-1,11Trimethyl1,6,10-dodecatrien-3-
o,10dodecatrien3o,T2S2172,1502251,nerolidol,NEROLIDOL}

> <pdid>
PD001334

> <targets>
{Bacterial,Endogenous Metabolite,Fungal,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284507}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
M  END
> <name>
CCI_2022

> <id>
32711

> <plate>
HYCPK24636

> <well>
M11

> <supplier_cmpd_name>
Isoeugenol

> <ctcr_id>
13772

> <supplier_cmpd_id>
HY-N1952

> <smiles>
CC=CC1=CC(=C(C=C1)O)OC

> <pd_targets>
{LEF}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Iso-eugenol,Isoeugenol,"Phenol, 2-methoxy-4-(propenyl)-","Phenol, 2methoxy4(propenyl)",CHEBI:18224,DSSTox_CID_2413,DSSToxCID2413,DSSTox-CID-2413,"DSSTox CID 2413",DSSTox_RID_76581,DSSToxRID76581,DSST
ox-RID-76581,"DSSTox RID 76581",DSSTox_GSID_22413,DSSToxGSID22413,DSSTox-GSID-22413,"DSSTox GSID 22413",Propenylguaiacol,CAS-97-54-1,CAS97541,2-methoxy-4-propenyl-Phenol,2methoxy4propenylPhenol,2-meth
oxy-4-prop-1-enylphenol,2methoxy4prop1enylphenol,NCGC00091470-02,NCGC0009147002,Phenol,2-methoxy-4-(1E)-1-prope,2methoxy4(1E)1prope,T2S0493}

> <pdid>
PD014173

> <targets>
{Others,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{7338}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -7.7942    1.5000    0.0000 O   0  0
   -7.7942   -1.5000    0.0000 O   0  0
   -5.1992   -3.0009    0.0000 C   0  0
   -6.5001   -3.7494    0.0000 C   0  0
   -6.5032   -5.2502    0.0000 C   0  0
   -7.8033   -5.9984    0.0000 C   0  0
   -5.2054   -6.0025    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20  8  1  0
 17 21  1  0
 16 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
CCI_2022

> <id>
32712

> <plate>
HYCPK24637

> <well>
I7

> <supplier_cmpd_name>
Gamma-Mangostin

> <ctcr_id>
12920

> <supplier_cmpd_id>
HY-N1957

> <smiles>
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)O)CC=C(C)C)O)C

> <pd_targets>
{PTGS1,PTGS2,NANH,PTPN1,IDH1,MGAM2,CYP19A1,GAA,MGAM,SI,FASN,NUDT1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Hydrolase,Phosphatase,"Cytochrome P450",Transferase,"Protein Phosphatase","Cytochrome P450 family 19","Tyrosine protein phosphatase","Cytochrome P450 family 19A","Cytochrome P45
0 19A1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Phosphatases,"1.1.1.42 Isocitrate dehydrogenases","Cytochrome P450","2.3.1.-  Acyltransferases",Cyclooxygenase,"Protein tyrosine phosphatases non-receptor type (PTPN)",C
YP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Biological oxidations","Metabolism of nucleotides","Fatty
 acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Metabolism of cofactors","Phase I - Functionalization of compounds","Metabolism of steroi
ds","Nucleobase catabolism","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","NADPH regeneration","Cytochrome P450 - arranged by substrate type","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","Purine catabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","MECP2 regulates neuronal receptors 
and channels","Endogenous sterols","Activation of gene expression by SREBF (SREBP)","Phosphate bond hydrolysis by NUDT proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMMAMANGOSTI,gamma-Mangostin,gammaMangostin,31271-07-5,31271075,Normangostin,"1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one","1,3,6,7tetrahydroxy2,8bis(3methylbut2en1yl)9Hxanth
en9one","1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one","1,3,6,7tetrahydroxy2,8bis(3methylbut2enyl)xanthen9one",CHEMBL260553,CHEBI:67548,9H-Xanthen-9-one,9HXanthen9one,1,3,6,7-tetrahyd
roxy,7tetrahydroxy,T4S1637}

> <pdid>
PD087658

> <targets>
{Others,5-HT Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{5464078}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10  1  1  0
 10 11  2  0
  8 12  1  0
  6 13  1  0
M  END
> <name>
CCI_2022

> <id>
32713

> <plate>
HYCPK24643

> <well>
O5

> <supplier_cmpd_name>
5,7-Dihydroxychromone

> <ctcr_id>
13476

> <supplier_cmpd_id>
HY-N1970

> <smiles>
C1=COC2=CC(=CC(=C2C1=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5,7Dihydroxychromone",31721-94-5,31721945,"5,7-Dihydroxy-4H-chromen-4-one","5,7Dihydroxy4Hchromen4one","5,7-Dihydroxy-4H-1-benzopyran-4-one","5,7Dihydroxy4H1benzopyran4one","5,7-dihydroxychromen-4-o
ne","5,7dihydroxychromen4one","4H-1-Benzopyran-4-one, 5,7-dihydroxy-","4H1Benzopyran4one, 5,7dihydroxy",CHEMBL3604316,C09001,"5,7-Dihydroxy-4-chromone","5,7Dihydroxy4chromone",CHEBI:2007,SCHEMBL186085
9,DTXS,T5S1805,"5,7-Dihydroxychromone"}

> <pdid>
PD087584

> <targets>
{Nrf2,Arenavirus,Caspase,Keap1-Nrf2,PARP}

> <classes>
{Immunology/Inflammation,Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,NF-ºB}

> <pubchem_cids>
{5281343}

$$$$
CCI_2022
  SciTegic11012413012D

 63 62  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2541    0.0000 O   0  0
   18.2070   12.0041    0.0000 C   0  0
   18.2084   13.5049    0.0000 C   0  0
   19.5084   14.2549    0.0000 C   0  0
   19.5098   15.7558    0.0000 O   0  0
   20.8098   16.5058    0.0000 C   0  0
   22.1084   15.7549    0.0000 O   0  0
   20.8113   18.0066    0.0000 C   0  0
   22.1113   18.7566    0.0000 C   0  0
   22.1127   20.2574    0.0000 C   0  0
   23.4127   21.0074    0.0000 C   0  0
   23.4141   22.5082    0.0000 C   0  0
   24.7141   23.2582    0.0000 C   0  0
   24.7155   24.7591    0.0000 C   0  0
   26.0155   25.5091    0.0000 C   0  0
   26.0169   27.0099    0.0000 C   0  0
   24.7184   27.7624    0.0000 C   0  0
   24.7198   29.2632    0.0000 C   0  0
   23.4212   30.0157    0.0000 C   0  0
   23.4227   31.5165    0.0000 C   0  0
   22.1241   32.2689    0.0000 C   0  0
   22.1255   33.7698    0.0000 C   0  0
   20.8270   34.5222    0.0000 C   0  0
   20.8284   36.0222    0.0000 C   0  0
   16.9107   14.2589    0.0000 O   0  0
   16.9138   15.7597    0.0000 C   0  0
   18.2146   16.5066    0.0000 O   0  0
   15.6161   16.5136    0.0000 C   0  0
   15.6191   18.0144    0.0000 C   0  0
   14.3214   18.7683    0.0000 C   0  0
   14.3245   20.2691    0.0000 C   0  0
   13.0268   21.0230    0.0000 C   0  0
   13.0299   22.5239    0.0000 C   0  0
   11.7321   23.2778    0.0000 C   0  0
   11.7352   24.7786    0.0000 C   0  0
   10.4375   25.5325    0.0000 C   0  0
    9.1353   24.7864    0.0000 C   0  0
    7.8375   25.5403    0.0000 C   0  0
    6.5353   24.7942    0.0000 C   0  0
    5.2376   25.5482    0.0000 C   0  0
    3.9353   24.8021    0.0000 C   0  0
    2.6376   25.5560    0.0000 C   0  0
    1.3354   24.8099    0.0000 C   0  0
    0.0383   25.5634    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 22 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <name>
CCI_2022

> <id>
32714

> <plate>
HYCPK24633

> <well>
I21

> <supplier_cmpd_name>
Triolein

> <ctcr_id>
15960

> <supplier_cmpd_id>
HY-N1981

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1981,Triolein,Triolein}

> <pdid>
PD124661

> <targets>
{Endogenous Metabolite,MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12  2  1  0
 12  6  1  0
  5 13  1  6
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <name>
CCI_2022

> <id>
32715

> <plate>
HYCPK24636

> <well>
M19

> <supplier_cmpd_name>
Artemisic acid

> <ctcr_id>
16024

> <supplier_cmpd_id>
HY-N1984

> <smiles>
C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Qing Hao acid","Artemisinic acid","Arteannuic acid",HY-N1984,"Artemisic acid","Artemisic acid"}

> <pdid>
PD085469

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
   -3.2625   -8.8345    0.0000 C   0  0
   -1.7962   -9.1509    0.0000 C   0  0
   -2.8035  -10.2623    0.0000 C   0  0
   -1.3375  -10.5790    0.0000 O   0  0
   -0.7889   -8.0383    0.0000 C   0  0
   -1.2479   -6.6094    0.0000 C   0  0
   -0.2405   -5.4968    0.0000 C   0  0
    1.2257   -5.8132    0.0000 O   0  0
   -0.6995   -4.0679    0.0000 C   0  0  2  0  0  0
   -1.0057   -3.1159    0.0000 C   0  0
   -2.1657   -3.7515    0.0000 O   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0  2  0  0  0
    2.5479   -4.4130    0.0000 O   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8097   -2.0868    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 12  9  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  1  0
 28 29  1  0
 28 30  1  0
 22 31  1  0
 31 18  1  0
 31 32  1  6
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 12  1  0
 36 16  1  0
 36 37  1  6
M  END
> <name>
CCI_2022

> <id>
32716

> <plate>
HYCPK24638

> <well>
M12

> <supplier_cmpd_name>
Cucurbitacin D

> <ctcr_id>
14893

> <supplier_cmpd_id>
HY-N1986

> <smiles>
CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1986,"Cucurbitacin D","Cucurbitacin D"}

> <pdid>
PD125607

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    7.9464    8.9883    0.0000 C   0  0
    8.9535    7.8767    0.0000 C   0  0
   10.4197    8.1936    0.0000 O   0  0
    8.4937    6.4481    0.0000 O   0  0
    7.0267    6.1311    0.0000 C   0  0
    7.4856    7.5591    0.0000 C   0  0
    6.0196    7.2427    0.0000 C   0  0
    6.5669    4.7024    0.0000 C   0  0
    5.0999    4.3854    0.0000 C   0  0
    4.6401    2.9568    0.0000 C   0  0
    5.6472    1.8451    0.0000 O   0  0
    3.1731    2.6397    0.0000 C   0  0
    2.1660    3.7514    0.0000 C   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
    5.0957    0.0000    0.0000 O   0  0
    3.6320    4.0678    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 29 35  1  0
 22 36  1  0
 18 37  1  0
 17 38  1  0
 15 39  1  0
 12 40  1  0
M  END
> <name>
CCI_2022

> <id>
32717

> <plate>
HYCPK24640

> <well>
N13

> <supplier_cmpd_name>
Cucurbitacin IIa

> <ctcr_id>
12744

> <supplier_cmpd_id>
HY-N1988

> <smiles>
CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3S1471,"Cucurbitacin IIA"}

> <pdid>
PD088071

> <targets>
{Survivin,Apoptosis}

> <classes>
{Apoptosis,JAK/STAT signaling}

> <pubchem_cids>
{14165743}

$$$$
CCI_2022
  SciTegic11012413012D

 63 70  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -3.3302   -4.5744    0.0000 O   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.3640   -4.1274    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   -4.1054    0.5641    0.0000 C   0  0  1  0  0  0
   -3.5558    1.9599    0.0000 O   0  0
   -4.4896    3.1338    0.0000 C   0  0
   -3.9399    4.5294    0.0000 C   0  0
   -4.8737    5.7033    0.0000 C   0  0
   -4.3240    7.0989    0.0000 O   0  0
   -6.3572    5.4815    0.0000 C   0  0
   -6.9069    4.0859    0.0000 C   0  0
   -8.3904    3.8641    0.0000 O   0  0
   -5.9731    2.9120    0.0000 C   0  0
   -6.5228    1.5164    0.0000 C   0  0
   -5.5890    0.3425    0.0000 C   0  0  1  0  0  0
   -6.1420   -1.0528    0.0000 O   0  0
   -7.6266   -1.2725    0.0000 C   0  0
   -8.5583   -0.0969    0.0000 O   0  0
   -8.1796   -2.6677    0.0000 C   0  0
   -9.6632   -2.8895    0.0000 C   0  0
  -10.2130   -4.2851    0.0000 C   0  0
  -11.6965   -4.5067    0.0000 O   0  0
   -9.2793   -5.4590    0.0000 C   0  0
   -9.8291   -6.8546    0.0000 O   0  0
   -7.7957   -5.2374    0.0000 C   0  0
   -6.8620   -6.4113    0.0000 O   0  0
   -7.2459   -3.8418    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0  1  0  0  0
   -1.2561    4.0476    0.0000 O   0  0
   -1.1794    5.5457    0.0000 C   0  0
   -2.4384    6.3611    0.0000 C   0  0
   -2.3616    7.8592    0.0000 C   0  0
   -3.6206    8.6746    0.0000 O   0  0
   -1.0259    8.5418    0.0000 C   0  0
    0.2330    7.7263    0.0000 C   0  0
    1.5687    8.4089    0.0000 O   0  0
    0.1563    6.2283    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0  1  0  0  0
    2.6009    3.1029    0.0000 O   0  0
    3.9355    3.7892    0.0000 C   0  0
    4.0079    5.2875    0.0000 O   0  0
    5.1978    2.9774    0.0000 C   0  0
    6.5328    3.6614    0.0000 C   0  0
    7.7927    2.8474    0.0000 C   0  0
    9.1276    3.5315    0.0000 O   0  0
    7.7177    1.3493    0.0000 C   0  0
    8.9776    0.5353    0.0000 O   0  0
    6.3828    0.6652    0.0000 C   0  0
    6.3078   -0.8330    0.0000 O   0  0
    5.1229    1.4792    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
 13 14  1  0
 14  2  1  0
 14 15  2  0
 16  7  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
 27 16  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 31  1  0
 40  4  1  1
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 42  1  0
 49 50  1  0
 50 51  1  0
 51 40  1  0
 51 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  2  0
 63 55  1  0
M  END
> <name>
CCI_2022

> <id>
32718

> <plate>
HYCPK24636

> <well>
G19

> <supplier_cmpd_name>
Theaflavin 3,3'-digallate

> <ctcr_id>
14524

> <supplier_cmpd_id>
HY-N1992

> <smiles>
OC1=CC(=Cc2c(cc(O)c(O)c2C1=O)[C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c5cc(O)c(O)c(O)c5)[C@H]6Oc7cc(O)cc(O)c7C[C@H]6OC(=O)c8cc(O)c(O)c(O)c8

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TF-3,ZP10,HY-N1992,"Theaflavin 3,3'-digallate","Theaflavin 3,3'-digallate"}

> <pdid>
PD085476

> <targets>
{HIV,HSV,Virus Protease}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 68 75  0  0  0  0            999 V2000
   -3.1300   -6.3400    0.0000 O   0  0
   -1.6300   -6.3400    0.0000 C   0  0
   -0.7900   -5.0700    0.0000 C   0  0
   -1.6300   -3.8000    0.0000 C   0  0
   -3.0612   -4.2708    0.0000 C   0  0
   -4.1812   -3.2718    0.0000 C   0  0
   -5.6059   -3.7411    0.0000 O   0  0
   -3.8758   -1.8032    0.0000 O   0  0
   -1.6300   -2.1800    0.0000 C   0  0
   -0.6317   -2.1225    0.0000 O   0  0
   -1.9200    0.3300    0.0000 O   0  0
   -0.7900    1.2700    0.0000 C   0  0
    0.0200    2.4200    0.0000 C   0  0
    0.0200    4.1600    0.0000 C   0  0
   -0.7900    4.1600    0.0000 O   0  0
   -2.0400    4.1600    0.0000 C   0  0
   -3.3393    3.4104    0.0000 O   0  0
   -3.3000    4.1600    0.0000 C   0  0
   -3.3000    5.8900    0.0000 C   0  0
   -4.5500    6.7000    0.0000 C   0  0
   -4.5528    8.2000    0.0000 O   0  0
   -5.7900    5.8900    0.0000 C   0  0
   -7.1092    6.6040    0.0000 O   0  0
   -5.7900    4.1600    0.0000 C   0  0
   -7.1092    3.4460    0.0000 O   0  0
   -4.5500    3.3500    0.0000 C   0  0
   -4.5500    2.0800    0.0000 C   0  0
   -5.7900    1.2700    0.0000 C   0  0
   -7.1092    1.9840    0.0000 O   0  0
   -5.7900   -0.4500    0.0000 C   0  0
   -7.1072   -1.1677    0.0000 O   0  0
   -4.5500   -1.2500    0.0000 C   0  0
   -4.5527   -2.7500    0.0000 O   0  0
   -3.3000   -0.4500    0.0000 C   0  0
   -3.3000    1.2700    0.0000 C   0  0
   -2.0000    2.0800    0.0000 C   0  0
   -1.5260    3.5031    0.0000 O   0  0
   -0.8500   -0.8800    0.0000 O   0  0
    0.0200    0.0000    0.0000 C   0  0
    1.6800    0.0000    0.0000 C   0  0
    2.3400   -1.3900    0.0000 O   0  0
    1.6800   -2.5200    0.0000 C   0  0
    0.7147   -2.2588    0.0000 O   0  0
    1.6800   -3.8000    0.0000 C   0  0
    3.3400   -3.8000    0.0000 C   0  0
    4.1700   -5.0700    0.0000 C   0  0
    5.6700   -5.0700    0.0000 O   0  0
    3.3400   -6.3400    0.0000 C   0  0
    4.0538   -7.6593    0.0000 O   0  0
    1.6800   -6.3400    0.0000 C   0  0
    0.8600   -7.6100    0.0000 O   0  0
   -0.7900   -7.6100    0.0000 C   0  0
   -1.5002   -8.9312    0.0000 O   0  0
    0.8600   -5.0700    0.0000 C   0  0
    2.5000    1.2700    0.0000 C   0  0
    3.9982    1.3306    0.0000 O   0  0
    4.6959    2.6594    0.0000 C   0  0
    3.8939    3.9270    0.0000 O   0  0
    6.1954    2.7206    0.0000 C   0  0
    6.8947    4.0476    0.0000 C   0  0
    8.3935    4.1057    0.0000 C   0  0
    9.0927    5.4328    0.0000 O   0  0
    9.1933    2.8367    0.0000 C   0  0
   10.6922    2.8948    0.0000 O   0  0
    8.4941    1.5096    0.0000 C   0  0
    9.2939    0.2406    0.0000 O   0  0
    6.9953    1.4515    0.0000 C   0  0
    1.6800    2.4200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 18  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 27  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 12  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52  2  1  0
 52 53  2  0
 50 54  2  0
 54  3  1  0
 54 44  1  0
 40 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 67 59  1  0
 55 68  1  0
 68 13  1  0
M  END
> <name>
CCI_2022

> <id>
32719

> <plate>
HYCPK24638

> <well>
K11

> <supplier_cmpd_name>
Chebulagic acid

> <ctcr_id>
14872

> <supplier_cmpd_id>
HY-N1996

> <smiles>
OC1C2C(CC(=O)O)C(=O)OC3C4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)OC3C(OC(=O)c7cc(O)c(O)c(OC1=O)c27)C(OC(=O)c8cc(O)c(O)c(O)c8)O4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1996,"Chebulagic acid","Chebulagic acid"}

> <pdid>
PD086004

> <targets>
{COX,Influenza Virus,Lipoxygenase,SARS-CoV}

> <classes>
{Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
   -2.2322    1.5121    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6860    0.7580    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0
   -2.4728   -2.2638    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1650   -0.5436    0.0000 O   0  0
   -1.8993   -2.3141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
CCI_2022

> <id>
32720

> <plate>
HYCPK24636

> <well>
G9

> <supplier_cmpd_name>
Isoborneol

> <ctcr_id>
13592

> <supplier_cmpd_id>
HY-N2004

> <smiles>
CC1(C)C2CCC1(C)C(O)C2

> <pd_targets>
{TRPV3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ORNEO,Borneol,Isoborneol,"1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol","1,7,7Trimethylbicyclo(2.2.1)heptan2ol",507-70-0,507700,(-)-Borneol,()Borneol,2-borneol,2borneol,10385-78-1,10385781,6627-72-1,6627
721,Endo-2-camphanol,Endo2camphanol,"Sumatra camphor","Borneo camphor","Bornyl alcohol",DL-Isoborneol,DLIsoborneol,DL-Borneol,DLBorneol,Endo-2-hydroxycamphane,Endo2hydroxycamphane,124-76-5,124765,464-
43-,46443}

> <pdid>
PD000301

> <targets>
{CYP2D,HSV}

> <classes>
{Metabolism,Anti-infection}

> <pubchem_cids>
{64685}

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    7.7794  -12.0187    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 16 18  1  0
 15 19  1  0
 14 20  1  0
M  END
> <name>
CCI_2022

> <id>
32721

> <plate>
HYCPK24643

> <well>
M21

> <supplier_cmpd_name>
Octyl gallate

> <ctcr_id>
12380

> <supplier_cmpd_id>
HY-N2011

> <smiles>
CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

> <pd_targets>
{ESR1,SQLE}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A mem
ber 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Lanosterol biosynthesis pathway","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Metabolism of steroids","Transcriptional regulation by RUNX1","R
egulation of cholesterol biosynthesis by SREBP (SREBF)","RUNX1 regulates estrogen receptor mediated transcription","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Octyl gallate",1034-01-1,1034011,"Octyl 3,4,5-trihydroxybenzoate","Octyl 3,4,5trihydroxybenzoate","n-Octyl gallate","nOctyl gallate","Progallin O","Stabilizer GA 8",n-Octylgallate,nOctylgallate,"Gal
lic acid n-octyl ester","Gallic acid noctyl ester","Gallic acid octyl ester","Gallic acid, octyl ester","BENZOIC ACID",3,4,5-TRIHYDROXY-,5TRIHYDROXY,T2S1865}

> <pdid>
PD087959

> <targets>
{Antioxidant,Antifungal,Bacterial,HSV,Influenza Virus,Reactive Oxygen Species}

> <classes>
{oxidation-reduction,Microbiology&virology,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{61253}

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7272    1.1906    0.0000 C   0  0
   -3.2060    2.6121    0.0000 C   0  0
   -3.6011   -0.0286    0.0000 C   0  0
   -5.1011   -0.0382    0.0000 O   0  0
   -2.7117   -1.2364    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0003   -3.0060    0.0000 C   0  0
   -1.2992   -3.7562    0.0000 C   0  0
   -2.5984   -3.0064    0.0000 C   0  0
   -2.5986   -1.5064    0.0000 C   0  0
   -3.8943   -2.3584    0.0000 O   0  0
   -3.3090   -4.3274    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 15  1  0
 15 18  1  0
M  END
> <name>
CCI_2022

> <id>
32722

> <plate>
HYCPK24645

> <well>
C15

> <supplier_cmpd_name>
Arteannuin B

> <ctcr_id>
13038

> <supplier_cmpd_id>
HY-N2016

> <smiles>
CC1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C

> <pd_targets>
{MITF}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{50906-56-4,50906564,BCP27596,BBL034032,STL372890,MCULE-3568270570,MCULE3568270570,LS-14420,LS14420,"4,5-Epoxy-11(13)-cadinen-12,6-olide","4,5Epoxy11(13)cadinen12,6olide",SR-01000314294,SR01000314294,
SR-01000314294-1,SR010003142941,T3S1447,"Arteannuin B"}

> <pdid>
PD087623

> <targets>
{Others,Ferroptosis,SARS-CoV}

> <classes>
{Others,Anti-infection,Apoptosis}

> <pubchem_cids>
{536300}

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0  2  0  0  0
   -5.1929   -1.4954    0.0000 O   0  0
   -6.4894   -0.7410    0.0000 C   0  0  2  0  0  0
   -6.4811    0.7598    0.0000 C   0  0
   -5.1785    1.5035    0.0000 O   0  0
   -7.7910   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7320    0.0000 O   0  0
   -7.7962   -2.9865    0.0000 C   0  0  2  0  0  0
   -9.0978   -3.7320    0.0000 O   0  0
   -6.4997   -3.7410    0.0000 C   0  0  1  0  0  0
   -6.5050   -5.2410    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25  6  1  0
 25  2  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
CCI_2022

> <id>
32723

> <plate>
HYCPK24638

> <well>
M16

> <supplier_cmpd_name>
Oroxin A

> <ctcr_id>
12868

> <supplier_cmpd_id>
HY-N2025

> <smiles>
O=C3C=C(Oc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c(O)c23)c4ccccc4

> <pd_targets>
{ALDH1A1,KMT2A,MEN1,MAPT,ALD,HPGD,IMPA1,HSD17B10,KDM4E,FFP,TDP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Oxidoreductase,Reader,Hydrolase,Eraser,Transferase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Inositol phosphate turnover","Chromatin modifying enzymes","Prostaglandin synthases","Inositol monophosphatase","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipids","Inositol phosphate metabolism","Metabolism of amino acids and derivat
ives","DNA Double-Strand Break Repair","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators 
(SPMs)","Synthesis of IP2",IP,"and Ins in the cytosol","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Ethanol oxidation","Activation of NMDA receptors and postsynaptic even
ts","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxin A",57396-78-8,57396788,baicalein-7-o-glucoside,baicalein7oglucoside,"baicalein 7-O-glucoside","baicalein 7Oglucoside","Biacalein 7-O-glucoside","Biacalein 7Oglucoside","Baicalein 7-O-glucopyr
anoside","Baicalein 7Oglucopyranoside",CHEMBL516858,SCHEMBL6238244,"baicalein 7-O-beta-D-glucoside","baicalein 7ObetaDglucoside",DTXSID70904521,HY-N2025,HYN2025,ZINC5223934,8196AH,MFCD22125001,T5S0788
}

> <pdid>
PD087921

> <targets>
{Others,Glucosidase,PPAR}

> <classes>
{Others,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320313}

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
   -0.4131   -0.5338    0.0000 C   0  0
    1.0856   -0.5676    0.0000 C   0  0  1  0  0  0
    0.3078   -1.8492    0.0000 O   0  0
    1.8659   -1.9175    0.0000 C   0  0  2  0  0  0
    3.3040   -1.5823    0.0000 C   0  0  2  0  0  0
    4.7367   -2.0817    0.0000 C   0  0  1  0  0  0
    4.8924   -0.6625    0.0000 C   0  0
    6.1783    0.1098    0.0000 O   0  0
    3.5181   -0.1137    0.0000 C   0  0
    3.0840    1.2516    0.0000 C   0  0
    3.9023    2.4294    0.0000 C   0  0  2  0  0  0
    2.7032    3.2694    0.0000 C   0  0  2  0  0  0
    1.5277    2.2506    0.0000 C   0  0
    1.9486    0.7391    0.0000 C   0  0
    4.0425    3.9085    0.0000 C   0  0
    3.4241    5.2751    0.0000 C   0  0
    5.5384    3.7975    0.0000 C   0  0
    2.4200   -1.1355    0.0000 C   0  0
    4.7608   -3.5645    0.0000 C   0  0
    3.3325   -4.0226    0.0000 C   0  0  1  0  0  0
    2.4554   -2.8057    0.0000 C   0  0  2  0  0  0
    1.3167   -3.7799    0.0000 O   0  0
    1.0691   -5.2602    0.0000 C   0  0
    2.2270   -6.2138    0.0000 O   0  0
   -0.3362   -5.7869    0.0000 C   0  0
   -0.5837   -7.2671    0.0000 C   0  0
   -1.9876   -7.7956    0.0000 C   0  0
   -2.2320   -9.2756    0.0000 C   0  0
   -1.0724  -10.2272    0.0000 C   0  0
    0.3314   -9.6988    0.0000 C   0  0
    0.5758   -8.2188    0.0000 C   0  0
    2.8635   -5.4474    0.0000 C   0  0
    3.7777   -3.2419    0.0000 O   0  0
    4.2892   -4.6529    0.0000 C   0  0
    3.3242   -5.8013    0.0000 O   0  0
    5.7661   -4.9148    0.0000 C   0  0
    0.8460   -3.0144    0.0000 O   0  0
   -0.6172   -2.6802    0.0000 C   0  0
   -1.6383   -3.7790    0.0000 O   0  0
   -1.0586   -1.2467    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  1  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 11  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  1  6
  6 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
  4 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
CCI_2022

> <id>
32724

> <plate>
HYCPK24643

> <well>
N17

> <supplier_cmpd_name>
Euphorbiasteroid

> <ctcr_id>
13274

> <supplier_cmpd_id>
HY-N2032

> <smiles>
C1[C@@]2(O1)[C@H]([C@@H]1[C@@](C(=O)/C(=C\[C@@H]3[C@H](CC2)C3(C)C)/C)(C[C@@H]([C@@H]1OC(=O)Cc1ccccc1)C)OC(=O)C)OC(=O)C

> <pd_targets>
{MAPT,RORC}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine
 protease CA clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Generi
c Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell M
igration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UPHORBIASTEROI,Euphorbiasteroid,"Euphorbia factor L1",28649-59-4,28649594,76376-43-7,76376437,s9410,AKOS037515097,ZINC169295078}

> <pdid>
PD065411

> <targets>
{Others,AMPK}

> <classes>
{Others,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{101306826}

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
    3.7990    1.1270    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END
> <name>
CCI_2022

> <id>
32725

> <plate>
HYCPK24637

> <well>
C12

> <supplier_cmpd_name>
Higenamine (hydrochloride)

> <ctcr_id>
11213

> <supplier_cmpd_id>
HY-N2037A

> <smiles>
C1CNC(c2cc(c(cc12)O)O)Cc1ccc(cc1)O.Cl

> <pd_targets>
{DRD4,DRD2,ADRB2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Higenamine hydrochloride",11041-94-4,11041944,"Higenamine HCl","Demethylcoclaurine hydrochloride","Higenamine (hydrochloride)","1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochlor
ide","1(4hydroxybenzyl)1,2,3,4tetrahydroisoquinoline6,7diol hydrochloride","11041-94-4 (HCl)","11041944 (HCl)",MFCD01717353,6,T3232,Higenamine Hydrochloride}

> <pdid>
PD058767

> <targets>
{¦Â2-adrenergic receptor,Adrenergic Receptor}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{165901}

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.6408    0.8580    0.0000 C   0  0
   -3.1909    2.2347    0.0000 C   0  0
   -4.6863    2.1174    0.0000 C   0  0
   -5.0368    0.6589    0.0000 C   0  0
   -3.7580   -0.1251    0.0000 S   0  0
   -6.4234    0.0849    0.0000 C   0  0
   -7.7356    0.7748    0.0000 C   0  0
   -8.7967   -0.2853    0.0000 C   0  0
   -8.1164   -1.6221    0.0000 C   0  0
   -6.6347   -1.3882    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
M  END
> <name>
CCI_2022

> <id>
32726

> <plate>
HYCPK24636

> <well>
E19

> <supplier_cmpd_name>
2,2':5',2''-Terthiophene

> <ctcr_id>
14503

> <supplier_cmpd_id>
HY-N2048

> <smiles>
c1csc(c1)c2ccc(s2)c3cccs3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{±-Terthiophene,±-Terthienyl,Trithiophene,HY-N2048,"2,2':5',2''-Terthiophene","2,2':5',2''-Terthiophene"}

> <pdid>
PD088342

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  1  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
  -10.5444   -4.0429    0.0000 C   0  0
  -11.2245   -3.3098    0.0000 O   0  0
  -10.9873   -5.4761    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 15 13  1  6
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 16  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 15  1  0
 27 28  1  6
 22 29  1  0
 29 30  2  0
 29 31  1  0
 32 11  1  1
 32  5  1  0
 32 33  1  0
 33  2  1  0
 33 34  1  6
M  END
> <name>
CCI_2022

> <id>
32727

> <plate>
HYCPK24643

> <well>
M17

> <supplier_cmpd_name>
11-?Keto-?beta-?boswellic acid

> <ctcr_id>
15590

> <supplier_cmpd_id>
HY-N2056

> <smiles>
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)([C@@H]5CC[C@@]34C)C(=O)O)[C@@H]2[C@H]1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"11-Keto-²-boswellic acid",HY-N2056,"11-Keto-beta-boswellic acid","11-?Keto-?beta-?boswellic acid"}

> <pdid>
PD018098

> <targets>
{Leukotriene Receptor,Lipoxygenase,NF-ºB}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    5.1123    4.8057    0.0000 C   0  0
    3.7919    4.0940    0.0000 C   0  0  2  0  0  0
    2.5149    4.8824    0.0000 C   0  0  1  0  0  0
    1.1932    4.1730    0.0000 C   0  0
   -0.0821    4.9627    0.0000 C   0  0
   -0.0357    6.4620    0.0000 C   0  0
   -1.3100    7.2549    0.0000 C   0  0
   -1.2616    8.7541    0.0000 O   0  0
    1.2859    7.1715    0.0000 C   0  0
    1.3322    8.6708    0.0000 O   0  0
    2.5611    6.3818    0.0000 O   0  0
   -1.4037    4.2532    0.0000 C   0  0
    3.7489    2.5923    0.0000 C   0  0  1  0  0  0
    4.9853    1.9143    0.0000 C   0  0
    4.9853    0.4786    0.0000 C   0  0
    2.4328    0.4786    0.0000 C   0  0  1  0  0  0
    1.1965    0.0000    0.0000 C   0  0  2  0  0  0
    1.1965   -1.7149    0.0000 C   0  0
    0.0000   -2.4328    0.0000 C   0  0  1  0  0  0
   -1.2762   -3.1507    0.0000 O   0  0
   -1.2762   -1.7149    0.0000 C   0  0  2  0  0  0
   -2.5126   -2.4328    0.0000 C   0  0  1  0  0  0
   -2.5023   -3.9328    0.0000 O   0  0
   -3.7888   -1.7149    0.0000 C   0  0
   -3.7888    0.0000    0.0000 C   0  0
   -2.5126    0.4786    0.0000 C   0  0
   -2.5047    1.9786    0.0000 O   0  0
   -1.2762    0.0000    0.0000 C   0  0  1  0  0  0
   -1.2683    1.5000    0.0000 C   0  0
    0.0000    0.4786    0.0000 C   0  0  1  0  0  0
    0.0000    1.9143    0.0000 C   0  0
    1.1965    2.5923    0.0000 C   0  0
    2.4328    1.9143    0.0000 C   0  0  2  0  0  0
    2.4522    3.4142    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11  3  1  0
  5 12  1  0
  2 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  6
 19 18  1  1
 19 20  1  0
 21 20  1  1
 21 19  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  1  0
 28 29  1  1
 28 30  1  0
 30 17  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 33 13  1  0
 33 16  1  0
 33 34  1  1
M  END
> <name>
CCI_2022

> <id>
32728

> <plate>
HYCPK24643

> <well>
M15

> <supplier_cmpd_name>
Withaferin A

> <ctcr_id>
15588

> <supplier_cmpd_id>
HY-N2065

> <smiles>
C[C@H]([C@H]1CC(=C(CO)C(=O)O1)C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2065,"Withaferin A","Withaferin A"}

> <pdid>
PD019347

> <targets>
{Ferroptosis,NF-ºB}

> <classes>
{Apoptosis,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
   -2.9950    7.7948    0.0000 C   0  0
   -2.2478    6.4941    0.0000 C   0  0
   -0.7478    6.4914    0.0000 C   0  0
   -3.0001    5.1955    0.0000 C   0  0
   -2.2525    3.8942    0.0000 C   0  0
   -0.7525    3.8914    0.0000 O   0  0
   -3.0048    2.5955    0.0000 O   0  0
   -2.2572    1.2941    0.0000 C   0  0
   -3.0096    0.0000    0.0000 C   0  0
   -2.2572   -1.2941    0.0000 C   0  0
   -3.2504   -2.4077    0.0000 C   0  0
   -4.6348   -1.8058    0.0000 C   0  0
   -4.4692   -0.3010    0.0000 C   0  0
   -4.9357    1.1135    0.0000 C   0  0
   -5.9439    0.0000    0.0000 O   0  0
   -5.9286   -2.5607    0.0000 O   0  0
   -5.9226   -4.0615    0.0000 C   0  0
   -4.6203   -4.8059    0.0000 O   0  0
   -7.2189   -4.8179    0.0000 C   0  0
   -7.2129   -6.3187    0.0000 C   0  0
   -5.9170   -5.5634    0.0000 C   0  0
   -5.9106   -7.0631    0.0000 C   0  0
   -8.5092   -7.0751    0.0000 O   0  0
   -8.5032   -8.5759    0.0000 C   0  0
   -9.7987   -9.3319    0.0000 O   0  0
   -7.2009   -9.3204    0.0000 C   0  0
   -0.7524   -1.2941    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7524    1.2941    0.0000 O   0  0
    0.0006   -2.5924    0.0000 C   0  0
    1.5014   -2.5904    0.0000 O   0  0
    2.2544   -3.8887    0.0000 C   0  0
    3.7544   -3.8866    0.0000 O   0  0
    1.5066   -5.1889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10 27  1  0
 27 28  2  3
 28 29  1  0
 29  8  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
CCI_2022

> <id>
32729

> <plate>
HYCPK24644

> <well>
G11

> <supplier_cmpd_name>
Acevaltrate

> <ctcr_id>
12985

> <supplier_cmpd_id>
HY-N2070

> <smiles>
CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acevaltratum,Acetoxyvaltrate,Acetovaltrate,Acevaltrat,Acevaltrato,"Acevaltrate (INN)",(Acetyloxy)valepotriate,Acetoxyvalepotriate,"Acevaltrate, INN",SCHEMBL2110696,LMFA07010774,FT-0698097,FT0698097,T
JP2872,Acevaltrate}

> <pdid>
PD074518

> <targets>
{Others,Na+/K+ ATPase}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{22245467}

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  1  0            999 V2000
   -2.5704    3.1624    0.0000 C   0  0
   -2.5514    1.6625    0.0000 C   0  0  2  0  0  0
   -3.7036    0.8066    0.0000 C   0  0
   -3.2427   -0.5597    0.0000 C   0  0
   -1.8107   -0.5267    0.0000 C   0  0  1  0  0  0
   -0.9876   -1.7448    0.0000 C   0  0
   -0.1983   -3.0203    0.0000 C   0  0
   -2.4870   -1.7017    0.0000 C   0  0
    0.4444   -1.8436    0.0000 C   0  0
    0.1481    0.0494    0.0000 C   0  0
   -1.3827    0.8395    0.0000 C   0  0
    0.0000    1.3662    0.0000 C   0  0
    1.2345    0.6090    0.0000 C   0  0
    1.4321   -0.7901    0.0000 C   0  0  2  0  0  0
    1.7107   -2.2640    0.0000 C   0  0
    2.5079    0.2552    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  6
 14 16  1  0
M  END
> <name>
CCI_2022

> <id>
32730

> <plate>
HYCPK24646

> <well>
B15

> <supplier_cmpd_name>
Cedrol

> <ctcr_id>
710

> <supplier_cmpd_id>
HY-N2071

> <smiles>
C[C@@H]1CC[C@H]2C(C)(C)C3CC12CC[C@@]3(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{sedative}

> <synonyms>
{Spectrum_001373,Spectrum001373,Spectrum-001373,"Spectrum 001373",(+/-)-cedrol,(+/)cedrol,SpecPlus_000377,SpecPlus000377,SpecPlus-000377,"SpecPlus 000377",Spectrum2_001786,Spectrum2001786,Spectrum2-00
1786,"Spectrum2 001786",Spectrum3_001324,Spectrum3001324,Spectrum3-001324,"Spectrum3 001324",Spectrum4_001738,Spectrum4001738,Spectrum4-001738,"Spectrum4 001738",Spectrum5_000536,Spectrum5000536,Spect
rum5-000536,"Spectrum5 000536",BSPBio_003047,BSPBio003047,BSPBio-003047,"BSPBio 003047",KBioGR_002156,KBioGR002156,KBioGR-002156,"KBioGR 002156",KBioSS_001853,KBioSS001853,KBioSS-001853,"KBioSS 001853
",SPECTRUM307059,DivK1c_006473,DivK1c006473,DivK1c-006473,"DivK1c 006473",SPBio_001711,SPBio001711,SPBio-001711,"SPBio 001711",KBio1_001417,KBio1001417,KBio1-001417,"KBio1 001417",KBio2_001853,KBio200
1853,KBio2-001853,"KBio2 001853",KBio2_004421,KBio2004421,KBio2-004421,"KBio2 004421",KBio2_006989,KBio2006989,KBio2-006989,"KBio2 006989",307059,CEDROL}

> <pdid>
PD001978

> <targets>
{Cytochrome P450,Fungal}

> <classes>
{acaricide,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6708665}

$$$$
CCI_2022
  SciTegic11012413012D

 16 19  0  0  1  0            999 V2000
    0.0387   -3.4473    0.0000 O   0  0
    0.5000   -2.0200    0.0000 C   0  0
   -0.3100   -0.9000    0.0000 O   0  0
    0.4300    0.1500    0.0000 C   0  0  1  0  0  0
    0.5200    2.9400    0.0000 C   0  0
    1.0200    1.5600    0.0000 C   0  0  1  0  0  0
    2.3300    1.1100    0.0000 C   0  0
    2.8300    0.0000    0.0000 C   0  0
    1.6700   -0.3500    0.0000 C   0  0
    1.8000   -1.5900    0.0000 C   0  0
   -0.3600    0.8000    0.0000 N   0  0
   -1.4100    1.8600    0.0000 C   0  0
   -2.8500    1.4900    0.0000 C   0  0
   -3.2500    0.0500    0.0000 C   0  0
   -2.2000   -0.9900    0.0000 C   0  0
   -0.7600   -0.6200    0.0000 C   0  0  2  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  9 10  2  3
 10  2  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  4  1  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32731

> <plate>
HYCPK24640

> <well>
P10

> <supplier_cmpd_name>
(-)-Securinine

> <ctcr_id>
4763

> <supplier_cmpd_id>
HY-N2079

> <smiles>
O=C1O[C@@]23C[C@@H](C=CC2=C1)N4CCCC[C@H]34

> <pd_targets>
{HIF1A,HTT,RORC,LMNA,AMPC,TGR}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclea
r hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cell Cycle","Cellular responses to stress","RNA Polymerase II Transcription",Mitotic,"Cellular response to hypoxia","Generi
c Transcription Pathway","M Phase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Mitotic Metap
hase and Anaphase","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envel
ope (NE) Reformation"}

> <broad_targets>
{GABRA1}

> <broad_moa>
{"GABA receptor antagonist","TP53 activator"}

> <synonyms>
{Securinine,5610-40-2,5610402,"5610 40 2",(-)-Securinine,()Securinine,"( ) Securinine",UNII-G4VS580P5E,UNIIG4VS580P5E,"UNII G4VS580P5E",Securinin,Securinan-11-one,Securinan11one,"Securinan 11 one","Se
curinine, (-)-","Securinine, ()",1505334,SECURININE}

> <pdid>
PD000928

> <targets>
{GABA Receptor}

> <classes>
{CNS stimulant,GABAA receptor blocker,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{442872}

$$$$
CCI_2022
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
   -4.6878   -2.7021    0.0000 C   0  0
   -4.2411   -1.2701    0.0000 C   0  0
   -2.7800   -0.9500    0.0000 N   0  0
   -2.7800   -2.6700    0.0000 C   0  0
   -1.8700   -2.0900    0.0000 C   0  0
   -3.0800   -1.3900    0.0000 C   0  0
   -3.0800    0.0000    0.0000 C   0  0
   -1.8700    0.6900    0.0000 C   0  0
   -0.6600    0.0000    0.0000 C   0  0
   -0.6600   -1.3900    0.0000 C   0  0
    0.5400   -2.0900    0.0000 C   0  0
    1.7500   -1.3900    0.0000 C   0  0
   -0.6600    1.4500    0.0000 C   0  0
    1.7500    0.0000    0.0000 C   0  0
    0.5400    0.6900    0.0000 C   0  0
    0.5400    2.0900    0.0000 C   0  0
    1.7500    2.7900    0.0000 C   0  0
    1.7500    4.2900    0.0000 O   0  0
    2.9600    2.0900    0.0000 C   0  0
    2.9600    0.6900    0.0000 C   0  0
    4.2400    1.3200    0.0000 C   0  0
    5.7001    1.6636    0.0000 C   0  0
    2.9600   -0.6900    0.0000 C   0  0
    3.3206   -2.1460    0.0000 O   0  0
   -1.8700    2.1900    0.0000 O   0  0
   -3.3697   -2.1222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 14  1  0
 23 24  1  0
  8 25  1  0
  5 26  1  0
M  END
> <name>
CCI_2022

> <id>
32732

> <plate>
HYCPK24640

> <well>
L14

> <supplier_cmpd_name>
Songorine

> <ctcr_id>
12940

> <supplier_cmpd_id>
HY-N2080

> <smiles>
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Napellonine,Songorine,"Bullatine G",509-24-0,509240,"Napellonine;Bullatine G",Oprea1_838993,Oprea1838993,Oprea1-838993,"Oprea1 838993",BCP25312,BBL034030,STL372872,AKOS025247984,FT-0775697,FT0775697,
T5S1882}

> <pdid>
PD071407

> <targets>
{Others,GABA Receptor}

> <classes>
{Others,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{120706}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
M  END
> <name>
CCI_2022

> <id>
32733

> <plate>
HYCPK24633

> <well>
C21

> <supplier_cmpd_name>
Perillartine

> <ctcr_id>
12897

> <supplier_cmpd_id>
HY-N2084

> <smiles>
CC(=C)C1CCC(=CC1)C=NO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Perillartine,DL-Perillartine,DLPerillartine,30950-27-7,30950277,138-91-0,138910,N-((4-prop-1-en-2-ylcyclohexen-1-yl)methylidene)hydroxylamine,N((4prop1en2ylcyclohexen1yl)methylidene)hydroxylamine,"1-
Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime","1Cyclohexene1carboxaldehyde, 4(1methylethenyl), oxime",(NE)-N-((4-prop-1-en-2-ylcyclohexen-1-yl)methylidene)hydroxylamine,(NE)N((4prop1en2yl
cyclohexen1yl)methylidene)hydroxylamine,1,T2S1992}

> <pdid>
PD063923

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{95313}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
32734

> <plate>
HYCPK24640

> <well>
L18

> <supplier_cmpd_name>
Kavain

> <ctcr_id>
11378

> <supplier_cmpd_id>
HY-N2096

> <smiles>
COC1=CC(=O)O[C@H](C1)\C=C\c1ccccc1

> <pd_targets>
{MAPT,AMPC,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family",Hydrolase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs",Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KAWAI,(R)-(+)-Kavain,(R)(+)Kavain,Kawain,kavain,Gonosan,500-64-1,500641,L-KAWAIN,LKAWAIN,(+)-Kavain,(+)Kavain,"Kavain, dl-","Kavain, dl",Kawaih,UNII-W1ES06373M,UNIIW1ES06373M,"NSC 112162",CHEBI:6117,
W1ES06373M,"(R)-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one","(R)5,6Dihydro4methoxy6styryl2Hpyran2one","2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-, (+)-","2HPyran2one, 5,6dihydro4methoxy6styryl
, (+)",T4590}

> <pdid>
PD000206

> <targets>
{Monoamine transporter,GABA Receptor}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5281565}

$$$$
CCI_2022
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -7.7968   -3.0063    0.0000 C   0  0
   -9.0936   -3.7604    0.0000 C   0  0
   -9.0888   -5.2604    0.0000 O   0  0
  -10.3950   -3.0145    0.0000 C   0  0
  -10.3997   -1.5145    0.0000 C   0  0
  -11.7012   -0.7686    0.0000 O   0  0
   -9.1031   -0.7604    0.0000 C   0  0
   -7.8017   -1.5062    0.0000 C   0  0
   -6.5050   -0.7521    0.0000 O   0  0
   -6.5098    0.7479    0.0000 C   0  0
   -7.8112    1.4937    0.0000 C   0  0
   -9.1079    0.7396    0.0000 C   0  0
  -10.4093    1.4855    0.0000 O   0  0
   -5.2125    1.5024    0.0000 C   0  0
   -3.9098    0.7586    0.0000 C   0  0
   -2.6144    1.5148    0.0000 C   0  0
   -2.6215    3.0148    0.0000 C   0  0
   -1.3261    3.7710    0.0000 O   0  0
   -3.9241    3.7586    0.0000 C   0  0
   -5.2196    3.0024    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7905   -6.0097    0.0000 O   0  0
   -7.7860   -7.5097    0.0000 C   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  7  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 17  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 23  1  0
 28 29  2  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
 16 37  2  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 41 14  1  0
M  END
> <name>
CCI_2022

> <id>
32735

> <plate>
HYCPK24645

> <well>
J12

> <supplier_cmpd_name>
Bilobetin

> <ctcr_id>
13808

> <supplier_cmpd_id>
HY-N2118

> <smiles>
Oc1cc(O)cc2OC(=CC(=O)c12)c6cc(c5c(O)cc(O)c3c5OC(=CC3=O)c4ccc(O)cc4)c(OC)cc6

> <pd_targets>
{REP,APP,MMP9,BACE1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Metallo protease","Aspartic protease","Metallo protease MAM clan","Aspartic protease AA clan","Metallo protease M10A subfamily","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Peptidases and proteinases","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidases","Coronavirus (CoV) proteins","
M10: Matrix metallopeptidase","A1: Pepsin"}

> <pathway_reactome>
{Disease,"Immune System","Developmental Biology","Metabolism of proteins","Infectious disease","Innate Immune System","Nervous system development","Amyloid fiber formation","SARS-CoV Infections","Toll
-like Receptor Cascades","Axon guidance","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","EPH-Ephrin signaling","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated 
on plasma membrane","EPH-ephrin mediated repulsion of cells","Replication of the SARS-CoV-1 genome","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bilobetin,521-32-4,521324,4'-Monomethylamentoflavone,4'Monomethylamentoflavone,"Biflavonoid-flavone base + 3O and flavone base + 2O + 1MeO","Biflavonoidflavone base + 3O and flavone base + 2O + 1MeO"
,SCHEMBL13485655,DTXSID70200095,HY-N2118,HYN2118,ZINC3979028,"3''',8-Biflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-","3''',8Biflavone, 4',5,5'',7,7''pentahydroxy4'''methoxy",MFCD00597036,AKOS032
9483,T4S2128}

> <pdid>
PD125511

> <targets>
{PPAR±,PKA,PPAR}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{5315459}

$$$$
CCI_2022
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
    8.8990    0.3712    0.0000 Na  0  3
    6.3990    0.3712    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -1.3071    3.7533    0.0000 C   0  0
   -1.3090    5.2533    0.0000 C   0  0
   -0.0109    6.0050    0.0000 C   0  0
   -0.0159    7.5058    0.0000 O   0  0
   -1.3170    8.2523    0.0000 C   0  0
    1.2891    5.2567    0.0000 C   0  0
    2.5894    6.0061    0.0000 O   0  0
    3.8884    5.2559    0.0000 C   0  0
    1.2910    3.7567    0.0000 C   0  0
    2.5902    3.0053    0.0000 O   0  0
    2.5900    1.5053    0.0000 C   0  0
   -0.0070    3.0050    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -2.6016   -2.9971    0.0000 O   0  5
   -2.6044   -4.4969    0.0000 O   0  5
   -1.3070   -5.2494    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 11  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  CHG  4   1   1   2   1  27  -1  28  -1
M  END
> <name>
CCI_2022

> <id>
32736

> <plate>
HYCPK24642

> <well>
D4

> <supplier_cmpd_name>
Combretastatin A4

> <ctcr_id>
7555

> <supplier_cmpd_id>
HY-N2146

> <smiles>
[Na+].[Na+].COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fosbretabulin disodium",168555-66-6,168555666,"Combretastatin A4 disodium phosphate",CA4DP,Zybrestat,UNII-702RHR475O,UNII702RHR475O,"Fosbretabulin (disodium)","Fosbretabulin Disodium Salt","Combreta
statin A4 Phosphate Disodium Salt","Fosbretabulin disodium (USAN)",Fosbret,T6272,S7204,"Fosbretabulin Disodium","Combretastatin A4"}

> <pdid>

> <targets>
{"Microtubule Associated"}

> <classes>
{}

> <pubchem_cids>
{6918309,56605008}

$$$$
CCI_2022
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    5.0987    5.6884    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0  1  0  0  0
   -4.2392    6.1763    0.0000 C   0  0  2  0  0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0  1  0  0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0  1  0  0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0  1  0  0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
 10  9  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  1
 22 24  1  0
 24 13  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 12  1  0
 27 28  1  1
 29 27  1  1
 29 10  1  0
 29 30  1  0
 30  6  1  0
 30 31  1  6
M  END
> <name>
CCI_2022

> <id>
32737

> <plate>
HYCPK24644

> <well>
B3

> <supplier_cmpd_name>
Tomatidine (hydrochloride)

> <ctcr_id>
16180

> <supplier_cmpd_id>
HY-N2149A

> <smiles>
Cl.C[C@H]1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2149A,"Tomatidine (hydrochloride)","Tomatidine (hydrochloride)"}

> <pdid>
PD006982

> <targets>
{Autophagy,JNK,NF-ºB}

> <classes>
{Autophagy,MAPK/ERK Pathway,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
   -4.6878   -2.7021    0.0000 C   0  0
   -4.2411   -1.2701    0.0000 C   0  0
   -2.7800   -0.9500    0.0000 N   0  0
   -2.7800   -2.6700    0.0000 C   0  0
   -1.8700   -2.0900    0.0000 C   0  0
   -3.0800   -1.3900    0.0000 C   0  0
   -3.0800    0.0000    0.0000 C   0  0
   -1.8700    0.6900    0.0000 C   0  0
   -0.6600    0.0000    0.0000 C   0  0
   -0.6600   -1.3900    0.0000 C   0  0
    0.5400   -2.0900    0.0000 C   0  0
    1.7500   -1.3900    0.0000 C   0  0
   -0.6600    1.4500    0.0000 C   0  0
    1.7500    0.0000    0.0000 C   0  0
    0.5400    0.6900    0.0000 C   0  0
    0.5400    2.0900    0.0000 C   0  0
    1.7500    2.7900    0.0000 C   0  0
    2.9600    2.0900    0.0000 C   0  0
    2.9600    0.6900    0.0000 C   0  0
    4.2400    1.3200    0.0000 C   0  0
    5.7001    1.6636    0.0000 C   0  0
    2.9600   -0.6900    0.0000 C   0  0
    3.3206   -2.1460    0.0000 O   0  0
    1.7500    4.2900    0.0000 O   0  0
   -1.8700    2.1900    0.0000 O   0  0
   -3.3697   -2.1222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 14  1  0
 22 23  1  0
 17 24  1  0
  8 25  1  0
  5 26  1  0
M  END
> <name>
CCI_2022

> <id>
32738

> <plate>
HYCPK24635

> <well>
E5

> <supplier_cmpd_name>
12-Epinapelline

> <ctcr_id>
12918

> <supplier_cmpd_id>
HY-N2162

> <smiles>
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2EPINAPELLIN,12-Epinapelline,12Epinapelline,Napelline,110064-71-6,110064716,Oprea1_157914,Oprea1157914,Oprea1-157914,"Oprea1 157914",Oprea1_176735,Oprea1176735,Oprea1-176735,"Oprea1 176735",5008-52-6
,5008526,BBL034031,STL372883,AKOS025247989,MCULE-7825701336,MCULE7825701336,FT-0775325,FT0775325,T4S1869}

> <pdid>
PD053409

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3133561}

$$$$
CCI_2022
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
   -2.4701    2.4537    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.7878    1.5680    0.0000 O   0  0
    4.2391    0.1366    0.0000 C   0  0
    3.2254   -0.9690    0.0000 O   0  0
    5.7041   -0.1892    0.0000 C   0  0
    6.1573   -1.6191    0.0000 C   0  0
    7.6222   -1.9417    0.0000 C   0  0
    8.6340   -0.8344    0.0000 C   0  0
    8.1810    0.5956    0.0000 C   0  0
    6.7161    0.9182    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    5.9156    1.6711    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.9854    1.8163    0.0000 O   0  0
    2.6877    1.5928    0.0000 O   0  0
    1.2567    2.0452    0.0000 C   0  0
    1.0403    3.0215    0.0000 O   0  0
    0.5191    1.3699    0.0000 C   0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 18 29  1  0
 29 30  1  0
 30 14  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 18 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 11 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
  5 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <name>
CCI_2022

> <id>
32739

> <plate>
HYCPK24644

> <well>
C19

> <supplier_cmpd_name>
3-Deoxyaconitine

> <ctcr_id>
12909

> <supplier_cmpd_id>
HY-N2164

> <smiles>
CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DEOXYACONITIN,3-Deoxyaconitine,3Deoxyaconitine,3175-95-9,3175959,FT-0775601,FT0775601,T4S1876}

> <pdid>
PD071347

> <targets>
{Others,Sodium Channel}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{14108159}

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    2.5876   -5.9994    0.0000 O   0  0
    3.8889   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    2.5965   -3.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  2  0  0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    6.4971   -0.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0  2  0  0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0  2  0  0  0
   -1.3002    3.7488    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0  2  0  0  0
   -2.6051    5.9945    0.0000 C   0  0
   -3.9019    5.2406    0.0000 O   0  0
   -0.0048    6.0009    0.0000 C   0  0  1  0  0  0
   -0.0072    7.5009    0.0000 O   0  0
    1.2954    5.2529    0.0000 C   0  0  2  0  0  0
    2.5933    6.0050    0.0000 O   0  0
    1.2978    3.7529    0.0000 C   0  0  1  0  0  0
    2.5981    3.0050    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10  3  1  0
 10 11  1  6
  5 12  1  1
 12 13  2  0
 13 14  1  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 16  1  0
 25 26  1  1
 15 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 27  1  0
 33 34  2  0
 34 12  1  0
 34 35  1  0
 29 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 36  1  0
M  END
> <name>
CCI_2022

> <id>
32740

> <plate>
HYCPK24633

> <well>
G19

> <supplier_cmpd_name>
Vicenin 2

> <ctcr_id>
13955

> <supplier_cmpd_id>
HY-N2165

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4OC(=CC(=O)c4c2O)c5ccc(O)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2165,"Vicenin 2","Vicenin 2"}

> <pdid>
PD125495

> <targets>
{Angiotensin-converting Enzyme (ACE)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 69 77  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0
   -4.4266    3.1909    0.0000 C   0  0
   -5.7283    2.4454    0.0000 C   0  0
   -7.0247    3.1999    0.0000 C   0  0
   -7.0195    4.6999    0.0000 C   0  0
   -8.3159    5.4544    0.0000 C   0  0
   -8.3107    6.9544    0.0000 C   0  0  2  0  0  0
   -7.0090    7.6999    0.0000 C   0  0
   -5.7126    6.9454    0.0000 C   0  0
   -5.7178    5.4454    0.0000 C   0  0  1  0  0  0
   -4.4162    6.1909    0.0000 C   0  0
   -4.4214    4.6909    0.0000 C   0  0
   -3.1197    5.4363    0.0000 C   0  0
   -1.8233    4.6818    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0  1  0  0  0
   -0.4651    3.7874    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
   -9.6094    7.7067    0.0000 O   0  0
  -10.9107    6.9589    0.0000 C   0  0  1  0  0  0
  -10.9108    5.4588    0.0000 O   0  0
  -12.2098    4.7089    0.0000 C   0  0  2  0  0  0
  -12.2068    3.2080    0.0000 C   0  0
  -10.9067    2.4599    0.0000 O   0  0
  -13.5088    5.4589    0.0000 C   0  0  2  0  0  0
  -14.8071    4.7058    0.0000 O   0  0
  -14.8050    3.2050    0.0000 C   0  0  1  0  0  0
  -13.5033    2.4594    0.0000 O   0  0
  -13.4982    0.9594    0.0000 C   0  0  2  0  0  0
  -12.1943    0.2161    0.0000 C   0  0
  -10.8990    0.9724    0.0000 O   0  0
  -14.7947    0.2049    0.0000 C   0  0  1  0  0  0
  -14.7895   -1.2950    0.0000 O   0  0
  -16.0963    0.9505    0.0000 C   0  0  2  0  0  0
  -17.3919    0.1930    0.0000 O   0  0
  -17.3846   -1.3079    0.0000 C   0  0  1  0  0  0
  -16.0804   -2.0490    0.0000 O   0  0
  -16.0701   -3.5490    0.0000 C   0  0
  -17.3639   -4.3079    0.0000 C   0  0  1  0  0  0
  -17.3536   -5.8078    0.0000 O   0  0
  -18.6681   -3.5668    0.0000 C   0  0  2  0  0  0
  -19.9619   -4.3258    0.0000 O   0  0
  -18.6784   -2.0669    0.0000 C   0  0  1  0  0  0
  -19.9849   -1.3282    0.0000 O   0  0
  -21.2783   -2.0894    0.0000 C   0  0  1  0  0  0
  -21.2628   -3.5894    0.0000 O   0  0
  -22.5540   -4.3528    0.0000 C   0  0  2  0  0  0
  -22.5353   -5.8535    0.0000 C   0  0
  -21.2276   -6.5882    0.0000 O   0  0
  -23.8608   -3.6163    0.0000 C   0  0  1  0  0  0
  -25.1519   -4.3798    0.0000 O   0  0
  -23.8763   -2.1164    0.0000 C   0  0  2  0  0  0
  -25.1831   -1.3799    0.0000 O   0  0
  -22.5851   -1.3530    0.0000 C   0  0  1  0  0  0
  -22.6007    0.1469    0.0000 O   0  0
  -16.1014    2.4505    0.0000 C   0  0  1  0  0  0
  -17.4030    3.1960    0.0000 O   0  0
  -13.5088    6.9589    0.0000 C   0  0  2  0  0  0
  -14.8078    7.7089    0.0000 O   0  0
  -12.2098    7.7089    0.0000 C   0  0  1  0  0  0
  -12.2098    9.2089    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 18 20  1  0
 20 10  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  9  1  0
 23 24  1  1
 23 25  1  0
 25  5  1  0
 25 26  1  6
 15 27  1  1
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  6
 31 32  1  0
 30 33  1  0
 33 34  1  6
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  6
 38 39  1  0
 37 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  6
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 44  1  0
 51 52  1  1
 53 52  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  6
 56 57  1  0
 55 58  1  0
 58 59  1  1
 58 60  1  0
 60 61  1  6
 60 62  1  0
 62 53  1  0
 62 63  1  1
 42 64  1  0
 64 35  1  0
 64 65  1  1
 33 66  1  0
 66 67  1  6
 66 68  1  0
 68 28  1  0
 68 69  1  1
M  END
> <name>
CCI_2022

> <id>
32741

> <plate>
HYCPK24645

> <well>
D9

> <supplier_cmpd_name>
Tomatine

> <ctcr_id>
6731

> <supplier_cmpd_id>
HY-N2166

> <smiles>
C[C@H]1CC[C@]2(NC1)OC3C4CCC5C[C@H](CC[C@]5(C)C4CC[C@]3(C)[C@@H]2C)O[C@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8OC[C@@H](O)[C@H](O)[C@H]8O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]
7O)[C@H](O)[C@H]6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KBio2_000709,KBio2000709,KBio2-000709,"KBio2 000709",Spectrum_000229,Spectrum000229,Spectrum-000229,"Spectrum 000229",SpecPlus_000786,SpecPlus000786,SpecPlus-000786,"SpecPlus 000786",Spectrum2_000940
,Spectrum2000940,Spectrum2-000940,"Spectrum2 000940",Spectrum3_001207,Spectrum3001207,Spectrum3-001207,"Spectrum3 001207",Spectrum4_000339,Spectrum4000339,Spectrum4-000339,"Spectrum4 000339",Spectrum5
_001290,Spectrum5001290,Spectrum5-001290,"Spectrum5 001290",BSPBio_002594,BSPBio002594,BSPBio-002594,"BSPBio 002594",KBioGR_000717,KBioGR000717,KBioGR-000717,"KBioGR 000717",KBioSS_000709,KBioSS000709
,KBioSS-000709,"KBioSS 000709",DivK1c_006882,DivK1c006882,DivK1c-006882,"DivK1c 006882",SPECTRUM1504079,SPBio_000880,SPBio000880,SPBio-000880,"SPBio 000880",KBio1_001826,KBio1001826,KBio1-001826,"KBio
1 001826",KBio2_003277,KBio2003277,KBio2-003277,"KBio2 003277",KBio2_005845,KBio2005845,KBio2-005845,"KBio2 005845",KBio3_002,KBio3002,KBio3-002,"KBio3 002",1504079,TOMATINE}

> <pdid>

> <targets>
{Apoptosis,Proteasome}

> <classes>
{antiinflammatory agent,antifungal,antibacterial,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6708777}

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    1.8019   -5.7196    0.0000 C   0  0
    2.5524   -4.4208    0.0000 C   0  0
    3.3017   -5.7202    0.0000 C   0  0
    4.0524   -4.4217    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0  2  0  0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 18  1  0
 18  5  1  0
M  END
> <name>
CCI_2022

> <id>
32742

> <plate>
HYCPK24638

> <well>
N19

> <supplier_cmpd_name>
S-(+)-Marmesin

> <ctcr_id>
16059

> <supplier_cmpd_id>
HY-N2176

> <smiles>
CC(C)(O)[C@@H]1Cc2cc3C=CC(=O)Oc3cc2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)-Marmesin,(S)-Marmesin,HY-N2176,S-(+)-Marmesin,S-(+)-Marmesin}

> <pdid>
PD078056

> <targets>
{COX,Lipoxygenase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.3217  -10.5824    0.0000 C   0  0
   -1.7834   -9.1552    0.0000 C   0  0
   -0.7784   -8.0406    0.0000 C   0  0
   -1.2403   -6.6126    0.0000 C   0  0
   -0.2353   -5.4980    0.0000 C   0  0
   -0.6972   -4.0700    0.0000 C   0  0  2  0  0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
   -2.1643   -3.7535    0.0000 C   0  0
   -2.6243   -2.3258    0.0000 O   0  0
   -3.1710   -4.8654    0.0000 O   0  0
   -3.2503   -8.8419    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  3
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 23 24  1  6
 23 25  1  0
 25 12  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28  7  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
  2 33  1  0
M  END
> <name>
CCI_2022

> <id>
32743

> <plate>
HYCPK24645

> <well>
D13

> <supplier_cmpd_name>
3-Dehydrotrametenolic acid

> <ctcr_id>
16199

> <supplier_cmpd_id>
HY-N2177

> <smiles>
CC(=CCC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2177,"3-Dehydrotrametenolic acid","3-Dehydrotrametenolic acid"}

> <pdid>
PD071336

> <targets>
{Apoptosis,Lactate Dehydrogenase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.6060   -2.9986    0.0000 O   0  0
    3.9082   -3.7449    0.0000 C   0  0
    3.9139   -5.2448    0.0000 O   0  0
    5.2046   -2.9903    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
M  END
> <name>
CCI_2022

> <id>
32744

> <plate>
HYCPK24640

> <well>
N3

> <supplier_cmpd_name>
Acetylshikonin

> <ctcr_id>
12917

> <supplier_cmpd_id>
HY-N2181

> <smiles>
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C

> <pd_targets>
{TERT,TOP1}

> <pathway_gtopdb>
{Enzyme,Transferase,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Chromosome Maintenance","Post-translational protein modification","Telomere Maintenance",SUMOylation,"Extension of Telomeres","SUMO E3 ligases SUMOylate target 
proteins","Telomere Extension By Telomerase","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetylshikonin,54984-93-9,54984939,24502-78-1,24502781,"Shikonin, acetyl",CHEBI:81069,NSC-291844,NSC291844,"acetyl shikonin","(1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) acetate"
,"(1(5,8dihydroxy1,4dioxonaphthalen2yl)4methylpent3enyl) acetate","Alkannin, monoacetate","NSC 291844","ARNEBIN 3",ARNEBIN-3,ARNEBIN3,ALKAN,T5S2343,"Acetyl shikonin"}

> <pdid>
PD087606

> <targets>
{Others,AChE,Cytochrome P450}

> <classes>
{Others,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{32464}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.0632    4.8892    0.0000 (E) 0  0
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2539    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -5.1903    7.5078    0.0000 C   0  0
   -6.4867    8.2624    0.0000 C   0  0
   -6.4815    9.7624    0.0000 C   0  0
   -5.1799   10.5079    0.0000 C   0  0
   -5.1747   12.0079    0.0000 O   0  0
   -3.8835    9.7534    0.0000 C   0  0
   -3.8886    8.2534    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  9 21  1  0
 21 22  1  0
 21 23  2  0
 23  6  1  0
 23 24  1  0
 24 25  2  3
 25  3  1  0
A    1
(E)
M  END
> <name>
CCI_2022

> <id>
32745

> <plate>
HYCPK24644

> <well>
B5

> <supplier_cmpd_name>
4-Hydroxylonchocarpin

> <ctcr_id>
15634

> <supplier_cmpd_id>
HY-N2208

> <smiles>
['(E)'].CC1(C)Oc2ccc(C(=O)\C=C\c3ccc(O)cc3)c(O)c2C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2208,4-Hydroxylonchocarpin,4-Hydroxylonchocarpin}

> <pdid>
PD148833

> <targets>
{Autophagy,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 O   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4647    0.4998    0.0000 O   0  0
   -2.5994   -1.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 14  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 13  1  0
 27 28  1  6
 29 10  1  1
 29  5  1  0
 29 30  1  0
 30  2  1  0
 30 31  1  6
 30 32  1  0
  5 33  1  6
 33 34  1  0
 33 35  2  0
M  END
> <name>
CCI_2022

> <id>
32746

> <plate>
HYCPK24644

> <well>
G19

> <supplier_cmpd_name>
Rotundic acid

> <ctcr_id>
13748

> <supplier_cmpd_id>
HY-N2217

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rotundic acid",20137-37-5,20137375,"Rutundic acid",CHEMBL1271052,CHEBI:70684,"Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3beta,4alpha)-","Urs12en28oic acid, 3,19,23trihydroxy, (3beta,4alpha)",SCHE
MBL1045049,DTXSID80173963,"(3beta,4alpha)-3,19,23-Trihydroxyurs-12-en-28-oic acid","(3beta,4alpha)3,19,23Trihydroxyurs12en28oic acid",HY-N2217,HYN2217,BDBM50391059,T5S0506}

> <pdid>
PD087685

> <targets>
{Others,Akt,Apoptosis,mTOR,p38 MAPK}

> <classes>
{Others,Apoptosis,MAPK/ERK Pathway,PI3K/Akt/mTOR}

> <pubchem_cids>
{12315075}

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -9.0975    0.7432    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 13 18  1  0
  4 19  1  0
M  END
> <name>
CCI_2022

> <id>
32747

> <plate>
HYCPK24646

> <well>
A12

> <supplier_cmpd_name>
Rhapontigenin

> <ctcr_id>
11809

> <supplier_cmpd_id>
HY-N2229

> <smiles>
COc1c(cc(cc1)/C=C/c1cc(cc(c1)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhapontigenin,500-65-2,500652,Protigenin,"(E)-5-(3-Hydroxy-4-methoxystyryl)benzene-1,3-diol","(E)5(3Hydroxy4methoxystyryl)benzene1,3diol",CHEMBL113029,SCHEMBL1486816,HMS3648K18,"4-Methoxystilbene-3,3
',5'-triol","4Methoxystilbene3,3',5'triol",AMY40675,BCP15039,HY-N2229,HYN2229,2027AH,MFCD00017718,s9163,ZINC26981407,AKOS015915122,AC,T3776}

> <pdid>
PD021441

> <targets>
{CYP1A1,Bacterial,Cytochrome P450,Fungal}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320954}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2910   -8.2504    0.0000 O   0  0
    3.9051   -8.2502    0.0000 O   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 O   0  0
   -5.1821   -3.0099    0.0000 C   0  0
   -3.8794   -3.7535    0.0000 O   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -7.7988    1.4819    0.0000 O   0  0
   -5.2060    2.9909    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 11 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 20 27  1  0
 19 28  1  0
  3 29  1  0
M  END
> <name>
CCI_2022

> <id>
32748

> <plate>
HYCPK24638

> <well>
K13

> <supplier_cmpd_name>
Piceatannol 3'-O-glucoside

> <ctcr_id>
13047

> <supplier_cmpd_id>
HY-N2237

> <smiles>
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ICEATANNOL 3'OGLUCOSID",94356-26-0,94356260,Quzhaqigan,BCP33548,FT-0775921,FT0775921,"Piceatannol 3'-O-glucoside;Piceatannol 3'-O-beta-D-glucopyranoside","Piceatannol 3'Oglucoside;Piceatannol 3'Obet
aDglucopyranoside",T3S0401,"Piceatannol 3'-O-glucoside"}

> <pdid>
PD087423

> <targets>
{Others,Arginase,NO Synthase}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{73157324}

$$$$
CCI_2022
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
   -1.8027   -4.6331    0.0000 C   0  0
   -0.3335   -4.3309    0.0000 C   0  0  1  0  0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.0786   -4.6000    0.0000 O   0  0
    0.7748   -5.3417    0.0000 C   0  0  2  0  0  0
    1.2859   -6.8008    0.0000 C   0  0
    0.3651   -7.9850    0.0000 C   0  0
   -1.1208   -7.7797    0.0000 C   0  0
   -2.0415   -8.9638    0.0000 C   0  0
   -1.6859   -6.3902    0.0000 C   0  0
   -0.7652   -5.2060    0.0000 O   0  0
  2  1  1  1
  3  2  1  6
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 10  1  0
 17 18  1  6
 17 19  1  0
 19  7  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  3  1  0
 22  6  1  0
 22 23  1  6
  4 24  1  0
 25 24  1  1
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
M  END
> <name>
CCI_2022

> <id>
32749

> <plate>
HYCPK24633

> <well>
K17

> <supplier_cmpd_name>
Neoruscogenin

> <ctcr_id>
13997

> <supplier_cmpd_id>
HY-N2253

> <smiles>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]16CCC(=C)CO6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2253,Neoruscogenin,Neoruscogenin}

> <pdid>
PD018467

> <targets>
{ROR}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -1.1900   -1.3200    0.0000 C   0  0  1  0  0  0
    0.0000   -2.1700    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0  2  0  0  0
   -0.7500    0.0400    0.0000 C   0  0  2  0  0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -4.5899    0.7511    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
   -0.7500    1.4800    0.0000 C   0  0  2  0  0  0
   -1.7800    2.5000    0.0000 O   0  0
    0.6800    1.4800    0.0000 C   0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
   -0.4900    0.5144    0.0000 O   0  0
   -2.6144   -1.7902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  5  1  0
 11 13  1  0
 13 14  2  3
 14  4  1  0
 14 15  1  0
 11 16  1  1
  1 17  1  6
M  END
> <name>
CCI_2022

> <id>
32750

> <plate>
HYCPK24633

> <well>
A19

> <supplier_cmpd_name>
Curcumenol

> <ctcr_id>
11776

> <supplier_cmpd_id>
HY-N2259

> <smiles>
[C@@H]1(CC[C@@H]2[C@@]31CC(=C(C)C)[C@](O3)(C=C2C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curcumenol,19431-84-6,19431846,(+)-Curcumenol,(+)Curcumenol,"BRN 3094585","5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy-","5betaGuiaia7(11),9dien8alphaol, 5,8epoxy",DTXSID0058011,HMS3885G10,HY-N2
259,HYN2259,ZINC1648536,8078AH,s3874,AKOS030529143,CCG-266822,CCG266822,CS-0019588,CS0019588,431C846,Q-100237,Q100237,T3669}

> <pdid>
PD056700

> <targets>
{CYP450,Cytochrome P450}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{167812}

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.4469    5.2298    0.0000 C   0  0
    2.9152    5.5365    0.0000 O   0  0
    3.6607    4.2349    0.0000 C   0  0
    5.1519    4.0729    0.0000 O   0  0
    2.6531    3.1237    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  7  1  0
  5 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17  3  1  0
 17 18  1  1
M  END
> <name>
CCI_2022

> <id>
32751

> <plate>
HYCPK24643

> <well>
M7

> <supplier_cmpd_name>
Kinsenoside

> <ctcr_id>
15594

> <supplier_cmpd_id>
HY-N2292

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2292,Kinsenoside,Kinsenoside}

> <pdid>
PD080560

> <targets>
{Apoptosis,Keap1-Nrf2}

> <classes>
{Apoptosis,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 50  0  0  1  0            999 V2000
   25.0232  -15.2193    0.0000 C   0  0
   25.4815  -16.6476    0.0000 C   0  0
   26.9477  -16.9644    0.0000 O   0  0
   24.4728  -17.7589    0.0000 O   0  0
   23.0058  -17.4419    0.0000 C   0  0  1  0  0  0
   21.9961  -18.5512    0.0000 C   0  0
   20.5306  -18.2314    0.0000 C   0  0
   19.0730  -17.8771    0.0000 C   0  0
   21.0198  -19.6494    0.0000 C   0  0
   20.0748  -16.8023    0.0000 C   0  0
   18.6085  -16.4823    0.0000 C   0  0
   17.1422  -16.1624    0.0000 C   0  0
   16.6852  -14.7328    0.0000 C   0  0
   15.2189  -14.4128    0.0000 C   0  0
   14.7619  -12.9832    0.0000 C   0  0
   13.2956  -12.6633    0.0000 C   0  0
   12.8387  -11.2337    0.0000 C   0  0
   11.3724  -10.9137    0.0000 C   0  0
   10.9154   -9.4841    0.0000 C   0  0
    9.4491   -9.1642    0.0000 C   0  0
    8.9921   -7.7346    0.0000 C   0  0
    7.5258   -7.4146    0.0000 C   0  0
    6.5164   -8.5242    0.0000 C   0  0
    7.0689   -5.9851    0.0000 C   0  0
    5.6025   -5.6651    0.0000 C   0  0
    5.1456   -4.2355    0.0000 C   0  0
    3.6793   -3.9155    0.0000 C   0  0
    2.6699   -5.0251    0.0000 C   0  0
    3.2223   -2.4860    0.0000 C   0  0
    4.2317   -1.3764    0.0000 O   0  0
    1.7560   -2.1660    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5977   -0.1000    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.8776   -1.9794    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
   13.8480  -10.1241    0.0000 C   0  0
   17.6946  -13.6232    0.0000 C   0  0
   21.0845  -15.6931    0.0000 C   0  0  2  0  0  0
   19.6119  -15.4079    0.0000 C   0  0
   22.1200  -14.6078    0.0000 O   0  0
   22.5500  -16.0129    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 32  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 32  1  0
 40 41  1  0
 40 42  1  0
 17 43  1  0
 13 44  1  0
 10 45  1  0
 45 46  1  1
 45 47  1  0
 45 48  1  0
 48  5  1  0
M  END
> <name>
CCI_2022

> <id>
32752

> <plate>
HYCPK24634

> <well>
J18

> <supplier_cmpd_name>
Fucoxanthin

> <ctcr_id>
14172

> <supplier_cmpd_id>
HY-N2302

> <smiles>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)\C)\C)[C@](C)(O)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{all-trans-Fucoxanthin,HY-N2302,Fucoxanthin,Fucoxanthin}

> <pdid>
PD021249

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
   12.9205    4.8673    0.0000 Cl  0  0
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    3.9072    5.2405    0.0000 C   0  0  2  0  0  0
    5.2080    5.9891    0.0000 O   0  0
    6.5072    5.2376    0.0000 C   0  0  1  0  0  0
    7.8084    5.9839    0.0000 C   0  0
    9.1053    5.2303    0.0000 C   0  0  2  0  0  0
   10.4065    5.9767    0.0000 O   0  0
    9.1011    3.7303    0.0000 C   0  0  2  0  0  0
   10.4004    2.9789    0.0000 O   0  0
   11.7011    3.7276    0.0000 C   0  0  1  0  0  0
   13.0007    2.9785    0.0000 C   0  0
   14.2993    3.7293    0.0000 C   0  0
   14.2983    5.2293    0.0000 C   0  0
   15.5968    5.9802    0.0000 O   0  0
   12.9988    5.9785    0.0000 C   0  0  2  0  0  0
   12.9978    7.4785    0.0000 C   0  0
   11.7002    5.2276    0.0000 O   0  0
    7.8000    2.9840    0.0000 C   0  0  2  0  0  0
    7.7958    1.4840    0.0000 C   0  0
    6.5031    3.7376    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 C   0  0
    2.6004    2.9949    0.0000 O   0  0
    2.6190    7.4957    0.0000 N   0  0
    3.9217    8.2394    0.0000 C   0  0
    1.3239    8.2525    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 O   0  0
   -9.0933    0.7499    0.0000 C   0  0
   -9.0933   -0.7501    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2494    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  6
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 20  1  0
 18 28  1  0
 28 29  1  6
 28 30  1  0
 30 14  1  0
 12 31  1  0
 31 32  1  6
 31 33  1  0
 33  9  1  0
 11 34  1  6
 34 35  1  0
 34 36  1  0
  7 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 43  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 40  2  0
 52 53  1  0
 53 54  2  0
 54 37  1  0
 54 55  1  0
 55  4  1  0
 55 56  1  6
 56 57  2  0
 56 58  1  0
 58 59  1  0
M  END
> <name>
CCI_2022

> <id>
32753

> <plate>
HYCPK24645

> <well>
C17

> <supplier_cmpd_name>
Aclacinomycin A hydrochloride

> <ctcr_id>
16197

> <supplier_cmpd_id>
HY-N2306A

> <smiles>
Cl.CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Aclarubicin hydrochloride",HY-N2306A,"Aclacinomycin A hydrochloride","Aclacinomycin A hydrochloride"}

> <pdid>
PD011255

> <targets>
{Antibiotic,Proteasome,Topoisomerase}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.8949   -4.8318    0.0000 O   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
M  END
> <name>
CCI_2022

> <id>
32754

> <plate>
HYCPK24641

> <well>
M10

> <supplier_cmpd_name>
Ibotenic acid

> <ctcr_id>
15338

> <supplier_cmpd_id>
HY-N2311

> <smiles>
NC(C(=O)O)C1=CC(=O)NO1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(RS)-Ibotenic acid","DL-Ibotenic acid",HY-N2311,"Ibotenic acid","Ibotenic acid"}

> <pdid>
PD015265

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    1.2623   -2.2495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    2.5631    1.5216    0.0000 O   0  0
    3.8615   -0.7286    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  6  1  0
 17 11  1  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
32755

> <plate>
HYCPK24641

> <well>
O10

> <supplier_cmpd_name>
Podocarpic acid

> <ctcr_id>
15344

> <supplier_cmpd_id>
HY-N2318

> <smiles>
C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc23)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2318,"Podocarpic acid","Podocarpic acid"}

> <pdid>
PD100220

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 50 56  0  0  1  0            999 V2000
    2.5909   -6.0068    0.0000 C   0  0
    3.8907   -5.2582    0.0000 C   0  0
    4.7560   -5.7594    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.5971    4.2107    0.0000 C   0  0
   -2.8471    5.5097    0.0000 N   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9978   -2.2972    0.0000 O   0  0
    5.4631   -2.0056    0.0000 C   0  0  1  0  0  0
    4.5866   -0.7883    0.0000 O   0  0
    6.2073   -0.7032    0.0000 C   0  0  2  0  0  0
    5.7373    0.7205    0.0000 C   0  0
    6.9469    1.6076    0.0000 C   0  0
    8.1644    0.7314    0.0000 C   0  0
    7.7072   -0.6964    0.0000 N   0  0
    8.4631   -1.9921    0.0000 C   0  0
    9.9631   -1.9853    0.0000 O   0  0
    7.7189   -3.2945    0.0000 C   0  0  2  0  0  0
    8.4778   -4.5893    0.0000 C   0  0
    9.9786   -4.5804    0.0000 C   0  0
   10.7390   -5.8734    0.0000 C   0  0
   12.2390   -5.8615    0.0000 C   0  0
   12.9786   -4.5565    0.0000 C   0  0
   12.2183   -3.2635    0.0000 C   0  0
   10.7184   -3.2754    0.0000 C   0  0
    6.2189   -3.3012    0.0000 N   0  0
    5.2073   -4.4014    0.0000 C   0  0
    5.3919   -5.3842    0.0000 O   0  0
   16.7786    1.4948    0.0000 C   0  0
   16.7786   -0.0052    0.0000 S   0  0
   15.4793   -0.7548    0.0000 O   0  0
   18.0779   -0.7548    0.0000 O   0  0
   16.7786   -1.5052    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  8  6  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
 21 13  1  0
 21 16  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 24  8  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  6
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 35 43  1  0
 43 26  1  0
 43 44  1  0
 44  4  1  0
 44 45  2  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
M  END
> <name>
CCI_2022

> <id>
32756

> <plate>
HYCPK24640

> <well>
L17

> <supplier_cmpd_name>
Dihydroergocristine (mesylate)

> <ctcr_id>
16098

> <supplier_cmpd_id>
HY-N2319

> <smiles>
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DHEC (mesylate)",HY-N2319,"Dihydroergocristine (mesylate)","Dihydroergocristine (mesylate)"}

> <pdid>
PD045388

> <targets>
{Amyloid-²}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -1.3167    8.2533    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
32757

> <plate>
HYCPK24644

> <well>
B15

> <supplier_cmpd_name>
Piperlongumine

> <ctcr_id>
2051

> <supplier_cmpd_id>
HY-N2329

> <smiles>
COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC

> <pd_targets>
{ALDH1A1,MAPT,RORC,MAPK1,TP53,STAT3,CYP3A4,AMPC,TXNRD1,MITF,PAX8}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein",Oxidoreductase,"Nuclear receptor",Kinase,"Cytochrome P450",Hydrolase,"Nuclear hormone receptor subfamily 1","Protein Kin
ase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC pro
tein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Transcription factors","Cytochrome P450","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,
GSK3,"CLK families","STAT transcription factors","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System","Cell Cycle",Disease,"Metabolism of proteins","Biological oxidations","Transmission across Chemical Synapses","RNA Polym
erase II Transcription","Innate Immune System","Cell Cycle Checkpoints","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Post-translational pr
otein modification","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","G1/S DNA
 Damage Checkpoints","Signaling by FGFR in disease","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","
Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Signaling by FGFR1 in disease","Biosynthesis of DHA-derived SPMs","Transcriptiona
l Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membran
e","p53-Dependent G1 DNA Damage Response","FGFR1 mutant receptor activation","Biosynthesis of maresins","TP53 Regulates Metabolic Genes","SUMOylation of transcription factors","Activation of AMPK down
stream of NMDARs","MAP kinase activation","Stabilization of p53","Signaling by cytosolic FGFR1 fusion mutants","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases
","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Piplartine,20069-09-4,20069094,Piperlongumin,UNII-SGD66V4SVJ,UNIISGD66V4SVJ,"(E)-1-(3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one","(E)1(3(3,4,5trimethoxyphenyl)acryloyl)5,6dihydro
pyridin2(1H)one",CHEBI:8241,SGD66V4SVJ,MFCD00075706,ST079382,BRD2293,Piplartin,BRD-2293,PPLGM,(E)-1-(3-(3,(E)1(3(3,4,5-Trimethox,5Trimethox,T6947,1505135,PIPLARTINE,Piperlongumine}

> <pdid>
PD000606

> <targets>
{Apoptosis,Autophagy,Bacterial,ERK,Ferroptosis,Reactive Oxygen Species}

> <classes>
{anti-asthma,antibronchitis,Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,MAPK/ERK Pathway,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{637858}

$$$$
CCI_2022
  SciTegic11012413012D

 38 43  0  0  1  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2499    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.1582    6.0736    0.0000 C   0  0
   -6.7273    7.4614    0.0000 O   0  0
   -8.2137    7.6625    0.0000 C   0  0
   -8.7828    9.0504    0.0000 O   0  0
   -9.1311    6.4758    0.0000 C   0  0
   -8.5621    5.0879    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24  9  1  0
 24 25  2  3
 25  6  1  0
 16 26  1  6
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 26  1  0
  4 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37  2  1  0
 37 38  1  1
M  END
> <name>
CCI_2022

> <id>
32758

> <plate>
HYCPK24638

> <well>
E4

> <supplier_cmpd_name>
Proscillaridin A

> <ctcr_id>
4181

> <supplier_cmpd_id>
HY-N2331

> <smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
{REP,AMPC}

> <pathway_gtopdb>
{Enzyme,Transferase,Hydrolase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RESTW98,"RESTW 98",proscillaridin,"Proscillaridin A",466-06-8,466068,"466 06 8",Caradrin,Scillacrist,UNII-KC6BL281EN,UNIIKC6BL281EN,"UNII KC6BL281EN",Proscillaridina,Proscillaridine,Cardion,Cardiovit
e,Procardin,Prostosin,Sandoscill,Talusin,KC6B,Prestw-986}

> <pdid>
PD011571

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{5284613}

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    8.1165    0.8254    0.0000 O   0  0
    6.6534    1.1562    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.0788   -1.3780    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -2.6395    1.8472    0.0000 C   0  0
   -3.7691    0.8603    0.0000 C   0  0  2  0  0  0
   -5.2315    1.1940    0.0000 O   0  0
   -3.1796   -0.5190    0.0000 C   0  0
   -3.9490   -1.8067    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
   -1.2135   -2.9844    0.0000 O   0  0
    0.0000   -3.8661    0.0000 C   0  0
    0.0000   -5.3661    0.0000 O   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.6401   -3.4480    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 18 16  1  1
 18 12  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 25 23  1  1
 25  8  1  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
32759

> <plate>
HYCPK24643

> <well>
K21

> <supplier_cmpd_name>
Cynaropicrin

> <ctcr_id>
15575

> <supplier_cmpd_id>
HY-N2350

> <smiles>
OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2350,Cynaropicrin,Cynaropicrin}

> <pdid>
PD088453

> <targets>
{MMP,NF-ºB,TNF Receptor}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    4.0354   -7.0869    0.0000 C   0  0
    4.5426   -5.6753    0.0000 O   0  0
    3.5740   -4.5289    0.0000 C   0  0
    2.0982   -4.7975    0.0000 C   0  0
    1.1277   -3.6538    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    3.1087   -1.9728    0.0000 C   0  0
    4.0792   -3.1166    0.0000 C   0  0
    5.5552   -2.8448    0.0000 O   0  0
    6.0585   -1.4317    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 O   0  0
   -2.7115    0.3949    0.0000 C   0  0  1  0  0  0
   -3.5934    1.6093    0.0000 C   0  0
   -3.0889    3.0166    0.0000 C   0  0
   -4.0593    4.1604    0.0000 C   0  0
   -5.5351    3.8919    0.0000 C   0  0
   -6.5037    5.0383    0.0000 O   0  0
   -5.9963    6.4499    0.0000 C   0  0
   -6.0404    2.4796    0.0000 C   0  0
   -7.5165    2.2079    0.0000 O   0  0
   -8.0198    0.7948    0.0000 C   0  0
   -5.0700    1.3358    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 11  6  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 11  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 19  1  0
M  END
> <name>
CCI_2022

> <id>
32760

> <plate>
HYCPK24644

> <well>
D14

> <supplier_cmpd_name>
Eudesmin

> <ctcr_id>
15643

> <supplier_cmpd_id>
HY-N2357

> <smiles>
COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c4ccc(OC)c(OC)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(-)-Eudesmin,Eudesmine,(-)-Eudesmine,HY-N2357,Eudesmin,Eudesmin}

> <pdid>
PD088026

> <targets>
{Ribosomal S6 Kinase (RSK)}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   12.9637  -21.0343    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
M  END
> <name>
CCI_2022

> <id>
32761

> <plate>
HYCPK24641

> <well>
P4

> <supplier_cmpd_name>
N-Benzylpalmitamide

> <ctcr_id>
13802

> <supplier_cmpd_id>
HY-N2365

> <smiles>
CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BENZYLPALMITAMID,"N-Benzyl Hexadecanamide","NBenzyl Hexadecanamide",SCHEMBL2166861,N-benzylpalmitamide,Nbenzylpalmitamide,N-benzylhexadecanamide,Nbenzylhexadecanamide,74058-71-2,74058712,"Macamide 1"
,"Macamide B","Hexadecanamide, N-(phenylmethyl)-","Hexadecanamide, N(phenylmethyl)","Hexadecanamide, N-benzyl-","Hexadecanamide, Nbenzyl",UNII-1M5UVS8JUU,UNII1M5UVS8JUU,N-(Phenylmethyl)-hexadecanamide
,N(Phenylmethyl)hexadecanamide,CH,T3S2105,N-Benzylpalmitamide}

> <pdid>
PD017961

> <targets>
{Others,Autophagy,FAAH}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{11198769}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12  3  1  0
 12 13  1  6
M  END
> <name>
CCI_2022

> <id>
32762

> <plate>
HYCPK24645

> <well>
D20

> <supplier_cmpd_name>
L-Quebrachitol

> <ctcr_id>
16200

> <supplier_cmpd_id>
HY-N2375

> <smiles>
CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2375,L-Quebrachitol,L-Quebrachitol}

> <pdid>
PD001325

> <targets>
{Wnt,²-catenin}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 19  0  0  0  0            999 V2000
    0.0387   -3.4473    0.0000 O   0  0
    0.5000   -2.0200    0.0000 C   0  0
   -0.3100   -0.9000    0.0000 O   0  0
    0.4300    0.1500    0.0000 C   0  0
    0.5200    2.9400    0.0000 C   0  0
    1.0200    1.5600    0.0000 C   0  0
    2.3300    1.1100    0.0000 C   0  0
    2.8300    0.0000    0.0000 C   0  0
    1.6700   -0.3500    0.0000 C   0  0
    1.8000   -1.5900    0.0000 C   0  0
   -0.3600    0.8000    0.0000 N   0  0
   -1.4100    1.8600    0.0000 C   0  0
   -2.8500    1.4900    0.0000 C   0  0
   -3.2500    0.0500    0.0000 C   0  0
   -2.2000   -0.9900    0.0000 C   0  0
   -0.7600   -0.6200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  9 10  2  3
 10  2  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32763

> <plate>
HYCPK24636

> <well>
A3

> <supplier_cmpd_name>
Allosecurinine

> <ctcr_id>
6683

> <supplier_cmpd_id>
HY-N2377

> <smiles>
O=C1OC23CC(C=CC2=C1)N4CCCCC34

> <pd_targets>
{HIF1A,HTT,RORC,LMNA,AMPC,TGR}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclea
r hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cell Cycle","Cellular responses to stress","RNA Polymerase II Transcription",Mitotic,"Cellular response to hypoxia","Generi
c Transcription Pathway","M Phase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Mitotic Metap
hase and Anaphase","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envel
ope (NE) Reformation"}

> <broad_targets>
{GABRA1}

> <broad_moa>
{"GABA receptor antagonist","TP53 activator"}

> <synonyms>
{Virosecurinine,Allosecurinin,Phyllochrysine,Allosecurinine,1857-30-3,1857303,"1857 30 3",884-68-4,884684,"884 68 4",Securinin,"14-oxa-7-azatetracyclo(6.6.1.01,11.02,7)pentadeca-9,11-dien-13-one","14o
xa7azatetracyclo(6.6.1.01,11.02,7)pentadeca9,11dien13one","14 oxa 7 azatetracyclo(6.6.1.01,11.02,7)pentadeca 9,11 dien 13 one",Securinan-11-one,Securinan11one,"Securinan 11 one",Viroallosecurinine,NSC
107414,NSC107415,"Securinine, (-)-","Securinine, ()","Securinine, ( )",2-Allosecu,2Allosecu,"2 Allosecu","NSC 107415"}

> <pdid>
PD000928

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{267769}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -9.0975    0.7432    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 11 16  1  0
M  END
> <name>
CCI_2022

> <id>
32764

> <plate>
HYCPK24641

> <well>
B3

> <supplier_cmpd_name>
Pinosylvin

> <ctcr_id>
13193

> <supplier_cmpd_id>
HY-N2387

> <smiles>
c1ccc(cc1)/C=C/c1cc(cc(c1)O)O

> <pd_targets>
{CYP1B1,TRPA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 1","Transient receptor potential channel","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP1 family","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Biological oxidations","Ion channel transport","Phase I - Functionalization of compounds","Stimuli-sensing channels","Cytochrome P450 - arranged by substrat
e type","TRP channels","Endogenous sterols"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pinosylvin,22139-77-1,22139771,Pinosylvine,"3,5-stilbenediol","3,5stilbenediol","trans-3,5-Dihydroxystilbene","trans3,5Dihydroxystilbene","(E)-5-Styrylbenzene-1,3-diol","(E)5Styrylbenzene1,3diol","(E
)-5-(2-Phenylethenyl)-1,3-benzenediol","(E)5(2Phenylethenyl)1,3benzenediol",102-61-4,102614,trans-pinosylvin,transpinosylvin,"(E)-3,5-stilbenediol","(E)3,5stilbenediol",UNII-881R434AIB,UNII881R434AIB,
CHEMBL101506,5-((E)-2-,5((E)2,T3843}

> <pdid>
PD065083

> <targets>
{Others,Apoptosis,Autophagy,Bacterial}

> <classes>
{Others,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{5280457}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
CCI_2022

> <id>
32765

> <plate>
HYCPK24639

> <well>
L7

> <supplier_cmpd_name>
p-Hydroxycinnamic acid

> <ctcr_id>
12089

> <supplier_cmpd_id>
HY-N2391

> <smiles>
c1cc(ccc1/C=C/C(=O)O)O

> <pd_targets>
{TYR,CA14,CA6,CA13,CA12,CA5A,AKR1B1,CA9,ESR2,MTCA1,CA3,CA1,CA4,AKR1B10,DPP4,MTCA2,CA5B,DYRK1A,MAL12,CA7,CA2,XDH,ESR1,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor",Oxidoreductase,Lyase,"Nuclear receptor",Protease,Kinase,Hydrolase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Serin
e protease","Protein Kinase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Serine protease SC clan","CMGC protein kinase group","Carboxylic acid receptor","
Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S9B subfamily","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 3 group A member 1","Hydroxycarboxylic acid
 receptor","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Carbonic anhydrases","Nuclear hormone receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Steroid hormone recept
ors","SC: Serine (S) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Hydroxycarboxylic acid receptors","3A. Estrogen receptors","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-
phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Signal Transduction","Immune System","Transport of small molecules","Metabolism of proteins","Cell Cycle","Gene expression (Transcription)","Metab
olism of amino acids and derivatives","Reversible hydration of carbon dioxide","Metabolism of lipids","Cellular responses to stress","Intracellular signaling by second messengers","Cytokine Signaling 
in Immune system","O2/CO2 exchange in erythrocytes","Metabolism of vitamins and cofactors","Peptide hormone metabolism",Mitotic,"Metabolism of nucleotides","RNA Polymerase II Transcription","Signaling
 by GPCR","Melanin biosynthesis","Metabolism of steroids","Cellular response to hypoxia","PIP3 activates AKT signaling","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxy
gen","Metabolism of fat-soluble vitamins","Incretin synthesis",secretion,"and inactivation","Mitotic G1 phase and G1/S transition","Nucleobase catabolism","Generic Transcription Pathway","GPCR ligand 
binding","Metabolism of steroid hormones","Regulation of gene expression by Hypoxia-inducible Factor","Negative regulation of the PI3K/AKT network","Interleukin-12 family signaling","Retinoid metaboli
sm and transport",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G0 and Early G1","Purine catabolism","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Pr
egnenolone biosynthesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin-12 signaling","RUNX1 regulates estrogen receptor mediated transcription","Hydroxycarboxylic acid-binding receptor
s","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{HCAR2,PTGR1}

> <broad_moa>
{}

> <synonyms>
{"COUMARIC ACI","p-coumaric acid","pcoumaric acid","4-Hydroxycinnamic acid","4Hydroxycinnamic acid",501-98-4,501984,"p-Hydroxycinnamic acid","pHydroxycinnamic acid","4-Coumaric acid","4Coumaric acid",
"trans-4-Hydroxycinnamic acid","trans4Hydroxycinnamic acid",7400-08-0,7400080,"trans-p-Coumaric acid","transpCoumaric acid","3-(4-hydroxyphenyl)acrylic acid","3(4hydroxyphenyl)acrylic acid","p-Cumaric
 acid","pCumaric acid","Para-Coumaric acid","ParaCoumaric acid",Hydr,T7053,T2863,"p-Hydroxy-cinnamic acid","p-Coumaric acid"}

> <pdid>
PD006508

> <targets>
{Antibiotic,Endogenous Metabolite,Prostaglandin Receptor}

> <classes>
{Microbiology&Virology,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637542}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 O   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 16 10  1  0
M  END
> <name>
CCI_2022

> <id>
32766

> <plate>
HYCPK24634

> <well>
J20

> <supplier_cmpd_name>
Baldrinal

> <ctcr_id>
14173

> <supplier_cmpd_id>
HY-N2401

> <smiles>
CC(=O)OCc1cocc2c(C=O)ccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2401,Baldrinal,Baldrinal}

> <pdid>
PD158087

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 25  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
   -2.3518   -3.2082    0.0000 C   0  0
   -2.5085   -1.7165    0.0000 C   0  0
   -3.8925   -1.1379    0.0000 O   0  0
   -3.5653   -4.0899    0.0000 O   0  0
   -3.7124    4.0029    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 15 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
M  END
> <name>
CCI_2022

> <id>
32767

> <plate>
HYCPK24634

> <well>
J22

> <supplier_cmpd_name>
Dihydrolycorine

> <ctcr_id>
13019

> <supplier_cmpd_id>
HY-N2403

> <smiles>
C1CN2CC3=CC4=C(C=C3C5C2C1CC(C5O)O)OCO4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lycorine, dihydro-","Lycorine, dihydro","LYCORINE, DIHYDRO",MCULE-3609746722,MCULE3609746722,FT-0776442,FT0776442,T3S1729,Dihydrolycorine}

> <pdid>
PD121653

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{493965}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
M  END
> <name>
CCI_2022

> <id>
32768

> <plate>
HYCPK24644

> <well>
D12

> <supplier_cmpd_name>
Dihydrocaffeic acid

> <ctcr_id>
13874

> <supplier_cmpd_id>
HY-N2406

> <smiles>
OC(=O)CCc1cc(O)c(O)cc1

> <pd_targets>
{P4HA1,PQSD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Extracellular matrix organization","Collagen formation","Collagen biosynthesis and modifying enzymes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dihydrocaffeic acid",1078-61-1,1078611,"3-(3,4-Dihydroxyphenyl)propionic acid","3(3,4Dihydroxyphenyl)propionic acid","Hydrocaffeic acid","3,4-Dihydroxyhydrocinnamic acid","3,4Dihydroxyhydrocinnamic 
acid","3-(3,4-Dihydroxyphenyl)propanoic acid","3(3,4Dihydroxyphenyl)propanoic acid","3,4-Dihydroxyphenylpropionic acid","3,4Dihydroxyphenylpropionic acid","Benzenepropanoic acid",3,4-dihyd,4dihyd,T053
9}

> <pdid>
PD065644

> <targets>
{Antioxidant,Endogenous Metabolite,p38 MAPK}

> <classes>
{oxidation-reduction,MAPK/ERK Pathway,Metabolic Enzyme/Protease}

> <pubchem_cids>
{348154}

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    5.0987   -1.1263    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  3
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -9.0952   -0.7567    0.0000 O   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
 14  3  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 15  1  0
M  CHG  2   1  -1  12   1
M  END
> <name>
CCI_2022

> <id>
32769

> <plate>
HYCPK24645

> <well>
I15

> <supplier_cmpd_name>
Delphinidin (chloride)

> <ctcr_id>
16206

> <supplier_cmpd_id>
HY-N2409

> <smiles>
[Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2409,"Delphinidin (chloride)","Delphinidin (chloride)"}

> <pdid>
PD062974

> <targets>
{Apoptosis,JAK,STAT}

> <classes>
{Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    1.4996    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
M  END
> <name>
CCI_2022

> <id>
32770

> <plate>
HYCPK24645

> <well>
A5

> <supplier_cmpd_name>
Sulforaphene

> <ctcr_id>
15761

> <supplier_cmpd_id>
HY-N2450

> <smiles>
CS(=O)\C=C\CCN=C=S

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2450,Sulforaphene,Sulforaphene}

> <pdid>
PD018309

> <targets>
{Apoptosis,EGFR,ERK,NF-ºB}

> <classes>
{Apoptosis,JAK/STAT Signaling,MAPK/ERK Pathway,NF-ºB,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0  2  0  0  0
   -3.3339    2.5831    0.0000 C   0  0
   -4.8257    2.7399    0.0000 O   0  0
   -5.7073    1.5263    0.0000 C   0  0
   -7.1991    1.6831    0.0000 C   0  0
   -8.0808    0.4696    0.0000 C   0  0
   -9.5726    0.6264    0.0000 O   0  0
   -7.4707   -0.9007    0.0000 C   0  0
   -5.9789   -1.0575    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0  2  0  0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  7  1  0
 17 18  1  1
 18 19  1  0
 19  6  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
32771

> <plate>
HYCPK24644

> <well>
D8

> <supplier_cmpd_name>
Methylnissolin

> <ctcr_id>
15649

> <supplier_cmpd_id>
HY-N2484

> <smiles>
COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Astrapterocarpan,HY-N2484,Methylnissolin,Methylnissolin}

> <pdid>
PD158091

> <targets>
{ERK,PDGFR}

> <classes>
{MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    6.4990   -5.2473    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 13  5  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 14 18  1  6
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 27 28  1  0
 28 29  2  0
 29 13  1  0
 29 21  1  0
M  END
> <name>
CCI_2022

> <id>
32772

> <plate>
HYCPK24642

> <well>
L5

> <supplier_cmpd_name>
Deoxypodophyllotoxin

> <ctcr_id>
1512

> <supplier_cmpd_id>
HY-N2500

> <smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24

> <pd_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Deoxypodophyllotoxin,Anthricin,19186-35-7,19186357,(-)-Deoxypodophyllotoxin,()Deoxypodophyllotoxin,Desoxypodophyllotoxin,Silicicolin,Hernandin,Hernandion,4-Deoxypodophyllotoxin,4Deoxypodophyllotoxin,
(-)-Anthricin,()Anthricin,NSC403148,Isodeoxypodophyllotoxin,CHEBI:4429,(-)-Desoxypodophyllotoxin,()Desoxypodophyllotoxin,C22H22O7,UNI,"NSC 403148"}

> <pdid>
PD011305

> <targets>
{Apoptosis,Autophagy,Microtubule/Tubulin}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{345501}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
 14 10  2  0
M  END
> <name>
CCI_2022

> <id>
32773

> <plate>
HYCPK24637

> <well>
E6

> <supplier_cmpd_name>
Myristicin

> <ctcr_id>
14666

> <supplier_cmpd_id>
HY-N2510

> <smiles>
COc1cc(CC=C)cc2OCOc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Myristicine,HY-N2510,Myristicin,Myristicin}

> <pdid>
PD018765

> <targets>
{5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   18.1999    0.0000    0.0000 O   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   20.7998   -1.5000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
32774

> <plate>
HYCPK24641

> <well>
K21

> <supplier_cmpd_name>
1-Monomyristin

> <ctcr_id>
16128

> <supplier_cmpd_id>
HY-N2512

> <smiles>
CCCCCCCCCCCCCC(=O)OCC(O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2512,1-Monomyristin,1-Monomyristin}

> <pdid>
PD002051

> <targets>
{Autophagy,Bacterial,Endogenous Metabolite,FAAH,Fungal}

> <classes>
{Anti-infection,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.6105    5.2165    0.0000 C   0  0
   -3.1023    5.3733    0.0000 O   0  0
   -3.7124    4.0029    0.0000 C   0  0
   -5.1796    3.6909    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -5.1981    1.4975    0.0000 C   0  0
   -6.4959    0.7454    0.0000 C   0  0
   -6.4936   -0.7546    0.0000 C   0  0
   -7.6062   -1.7593    0.0000 O   0  0
   -6.9940   -3.1287    0.0000 C   0  0
   -5.5024   -2.9695    0.0000 O   0  0
   -5.1933   -1.5025    0.0000 C   0  0
   -3.8955   -0.7505    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  8  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 23 15  1  0
 14 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
32775

> <plate>
HYCPK24644

> <well>
E3

> <supplier_cmpd_name>
Diphyllin

> <ctcr_id>
15659

> <supplier_cmpd_id>
HY-N2532

> <smiles>
COc1cc2c(O)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2532,Diphyllin,Diphyllin}

> <pdid>
PD095835

> <targets>
{HIV,Influenza Virus,Proton Pump}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 P   0  0
   -3.8912    5.2570    0.0000 O   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -5.1912    4.5090    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
32776

> <plate>
HYCPK24639

> <well>
L5

> <supplier_cmpd_name>
4-Deoxypyridoxine 5'-phosphate

> <ctcr_id>
15064

> <supplier_cmpd_id>
HY-N2553

> <smiles>
Cc1ncc(COP(=O)(O)O)c(C)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2553,"4-Deoxypyridoxine 5'-phosphate","4-Deoxypyridoxine 5'-phosphate"}

> <pdid>
PD124243

> <targets>
{LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  5  1  0
 16 10  2  0
  2 17  1  0
M  END
> <name>
CCI_2022

> <id>
32777

> <plate>
HYCPK24640

> <well>
D9

> <supplier_cmpd_name>
Osthenol

> <ctcr_id>
15143

> <supplier_cmpd_id>
HY-N2554

> <smiles>
CC(=CCc1c(O)ccc2C=CC(=O)Oc12)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ostenol,HY-N2554,Osthenol,Osthenol}

> <pdid>
PD158089

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 51  0  0  1  0            999 V2000
  -10.3904   -1.5165    0.0000 C   0  0
   -9.0933   -0.7632    0.0000 C   0  0  2  0  0  0
   -9.0971    0.7368    0.0000 C   0  0
   -7.7999    1.4901    0.0000 C   0  0
   -6.4990    0.7434    0.0000 C   0  0  2  0  0  0
   -5.2019    1.4967    0.0000 C   0  0
   -3.9009    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.6000    0.0033    0.0000 C   0  0
   -5.1942   -1.5033    0.0000 C   0  0
   -5.1904   -3.0033    0.0000 C   0  0
   -3.8895   -3.7500    0.0000 C   0  0
   -2.5924   -2.9967    0.0000 C   0  0  2  0  0  0
   -1.2914   -3.7434    0.0000 C   0  0  1  0  0  0
   -2.5885   -4.4967    0.0000 C   0  0
   -1.2876   -5.2434    0.0000 C   0  0
    0.0133   -5.9901    0.0000 C   0  0  1  0  0  0
    0.0172   -7.4901    0.0000 O   0  0
    1.3105   -5.2368    0.0000 C   0  0  2  0  0  0
    2.6114   -5.9835    0.0000 O   0  0
    1.3067   -3.7368    0.0000 C   0  0
    1.2674   -2.2373    0.0000 C   0  0
    2.5897   -4.5138    0.0000 C   0  0
    0.0057   -2.9901    0.0000 C   0  0  2  0  0  0
    0.0019   -1.4901    0.0000 C   0  0
   -1.2990   -0.7434    0.0000 C   0  0
   -2.5962   -1.4967    0.0000 C   0  0  1  0  0  0
   -3.8933   -2.2500    0.0000 C   0  0
   -6.4952   -0.7566    0.0000 C   0  0  2  0  0  0
   -7.7923   -1.5099    0.0000 C   0  0  1  0  0  0
   -9.1069   -2.2324    0.0000 C   0  0
   -6.4742   -2.2259    0.0000 O   0  0
   -5.1973   -0.0037    0.0000 C   0  0
   -5.1940   -1.5037    0.0000 O   0  0
   -3.8990    0.7492    0.0000 O   0  0
   -3.9009    2.2500    0.0000 C   0  0  2  0  0  0
   -2.6013    2.9991    0.0000 O   0  0
   -2.6002    4.4991    0.0000 C   0  0  2  0  0  0
   -1.2983    5.2458    0.0000 C   0  0
   -0.0009    4.4930    0.0000 O   0  0
   -3.8986    5.2501    0.0000 C   0  0  1  0  0  0
   -3.8975    6.7501    0.0000 O   0  0
   -5.1982    4.5011    0.0000 C   0  0  2  0  0  0
   -6.4967    5.2520    0.0000 O   0  0
   -5.1994    3.0011    0.0000 C   0  0  1  0  0  0
   -6.4990    2.2521    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 14  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 13  1  0
 27 28  1  1
 29 10  1  6
 29  5  1  0
 29 30  1  0
 30  2  1  0
 30 31  1  1
 30 32  1  0
  5 33  1  1
 33 34  2  0
 33 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  1
 39 40  1  0
 38 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 36  1  0
 45 46  1  6
M  END
> <name>
CCI_2022

> <id>
32778

> <plate>
HYCPK24646

> <well>
C20

> <supplier_cmpd_name>
Rosamultin

> <ctcr_id>
15889

> <supplier_cmpd_id>
HY-N2565

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2565,Rosamultin,Rosamultin}

> <pdid>
PD127309

> <targets>
{HIV Protease}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    5.5909    0.3358    0.0000 C   0  0
    4.1081    0.5621    0.0000 O   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3211    2.4391    0.0000 C   0  0
    1.3210    2.4392    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -3.9238    1.4623    0.0000 O   0  0
   -2.3073    3.4959    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -4.1081    0.5621    0.0000 O   0  0
   -5.5909    0.3358    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.2007   -2.2289    0.0000 O   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -3.6437   -4.3357    0.0000 C   0  0
   -5.1421   -4.2662    0.0000 O   0  0
   -2.8635   -5.6168    0.0000 C   0  0
   -1.3639   -5.5816    0.0000 C   0  0
   -0.9316   -7.0162    0.0000 O   0  0
   -1.9583   -8.1098    0.0000 C   0  0
   -0.9126   -4.1366    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    5.2007   -2.2289    0.0000 O   0  0
    3.3302   -4.5744    0.0000 C   0  0
    4.8135   -4.7979    0.0000 O   0  0
    2.3950   -5.7471    0.0000 C   0  0
    0.9118   -5.5235    0.0000 C   0  0
   -0.0216   -6.6989    0.0000 O   0  0
    0.5284   -8.0944    0.0000 C   0  0
    0.3638   -4.1272    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
 28 13  1  0
 28 29  2  0
 29  4  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  3  1  0
 32 33  2  0
 31 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 26  1  0
 40 30  1  0
M  END
> <name>
CCI_2022

> <id>
32779

> <plate>
HYCPK24642

> <well>
L11

> <supplier_cmpd_name>
Hypocrellin A

> <ctcr_id>
15456

> <supplier_cmpd_id>
HY-N2575

> <smiles>
COC1=C2CC(C)(O)C(C(=O)C)C3=C(OC)C(=O)c4c(O)cc(OC)c5c4c3c2c6c(C1=O)c(O)cc(OC)c56

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2575,"Hypocrellin A","Hypocrellin A"}

> <pdid>
PD125411

> <targets>
{Bacterial,Parasite,PKC}

> <classes>
{Anti-infection,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    3.4657   -0.9965    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3042    3.7496    0.0000 C   0  0  2  0  0  0
    2.6032    2.9978    0.0000 C   0  0
    3.9042    3.7459    0.0000 O   0  0
    5.2031    2.9941    0.0000 C   0  0  2  0  0  0
    6.5043    3.7428    0.0000 C   0  0
    7.8028    2.9918    0.0000 O   0  0
    6.4156    2.1745    0.0000 O   0  0
    5.9503    0.7485    0.0000 C   0  0  2  0  0  0
    6.8320   -0.4629    0.0000 C   0  0
    8.3237   -0.3058    0.0000 O   0  0
    4.4503    0.7504    0.0000 C   0  0  1  0  0  0
    3.8615   -0.0579    0.0000 O   0  0
    3.9886    2.1776    0.0000 C   0  0  2  0  0  0
    3.0435    2.5045    0.0000 O   0  0
    2.5188    4.5661    0.0000 O   0  0
    2.0571    5.9933    0.0000 C   0  0  2  0  0  0
    2.9417    7.2025    0.0000 C   0  0
    4.4331    7.0416    0.0000 O   0  0
    0.5571    5.9952    0.0000 C   0  0  1  0  0  0
   -0.3231    7.2098    0.0000 O   0  0
    0.0917    4.5692    0.0000 C   0  0  2  0  0  0
   -1.3271    4.0824    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  1
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
  7 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 22 25  1  0
 25 26  1  6
 25 27  1  0
 27  7  1  0
 27 28  1  1
  5 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33  3  1  0
 33 34  1  1
M  END
> <name>
CCI_2022

> <id>
32780

> <plate>
HYCPK24646

> <well>
C10

> <supplier_cmpd_name>
1-Kestose

> <ctcr_id>
16220

> <supplier_cmpd_id>
HY-N2579

> <smiles>
OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2579,1-Kestose,1-Kestose}

> <pdid>
PD009876

> <targets>
{Bacterial,Endogenous Metabolite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.9002   -5.2509    0.0000 O   0  0
   -5.2003   -5.9990    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2998   -3.7531    0.0000 O   0  0
   -1.3020   -5.2531    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22  8  1  0
 22 13  1  0
 21 23  1  0
 23  6  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
32781

> <plate>
HYCPK24634

> <well>
L4

> <supplier_cmpd_name>
Isocorydine

> <ctcr_id>
5276

> <supplier_cmpd_id>
HY-N2591

> <smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)c2c1O

> <pd_targets>
{KDM4E,LEF,CYP1A2,HSD17B10,CYP3A4,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Protease,"Cytochrome P450",Oxidoreductase,Hydrolase,"Lysine demethylase","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Jumonji domain-
containing","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Metallo protease M34 family","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","1.14.11.- Histone demethylases","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Uptake and actions of bacterial toxins","Phase I - Functionalizatio
n of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type
","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ISOCORYDINE (+",Isocorydine,475-67-2,475672,(+)-Isocorydine,(+)Isocorydine,(+)-isocorynoline,(+)isocorynoline,Uzokoridin,L-(+)-Isocorydine,L(+)Isocorydine,"Isocorydine (+)","S-ISOCORYDINE (+)","SISO
CORYDINE (+)",Artabotrin,Luteanin,"Lindcarpine, N,O-dimethyl-","Lindcarpine, N,Odimethyl",Artabotrine,Luteanine,d-Isocorydine,dIsocorydine,(S)-isocorydine,(S)isocorydine,UNII-3B5E87J,UNII3B5E87J,15008
60}

> <pdid>
PD001550

> <targets>
{Others}

> <classes>
{sedative,cholinergic,Others}

> <pubchem_cids>
{10143}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
CCI_2022

> <id>
32782

> <plate>
HYCPK24633

> <well>
A18

> <supplier_cmpd_name>
(+)-Afzelechin

> <ctcr_id>
15947

> <supplier_cmpd_id>
HY-N2821

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2821,(+)-Afzelechin,(+)-Afzelechin}

> <pdid>
PD002166

> <targets>
{Glucosidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
  3 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
M  END
> <name>
CCI_2022

> <id>
32783

> <plate>
HYCPK24640

> <well>
D5

> <supplier_cmpd_name>
Dihydrokaempferol

> <ctcr_id>
15141

> <supplier_cmpd_id>
HY-N2897

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2897,Dihydrokaempferol,Dihydrokaempferol}

> <pdid>
PD125380

> <targets>
{Apoptosis,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    8.1165    0.8254    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    4.1714    0.3868    0.0000 C   0  0
    6.0776   -1.3792    0.0000 C   0  0
    7.0528   -1.6007    0.0000 O   0  0
    5.0584   -2.4808    0.0000 O   0  0
    5.5025   -3.9165    0.0000 C   0  0  1  0  0  0
    6.9863   -4.1359    0.0000 C   0  0  1  0  0  0
    7.7400   -5.4328    0.0000 C   0  0  1  0  0  0
    7.1959   -6.8306    0.0000 C   0  0
    5.7638   -7.2768    0.0000 C   0  0  1  0  0  0
    5.5444   -8.7607    0.0000 C   0  0
    4.5221   -6.4353    0.0000 C   0  0  2  0  0  0
    3.1330   -6.9942    0.0000 C   0  0
    2.1644   -5.8488    0.0000 C   0  0
    2.9545   -4.5737    0.0000 C   0  0
    2.3918   -3.1832    0.0000 O   0  0
    4.4058   -4.9399    0.0000 C   0  0  1  0  0  0
    4.0320   -3.4872    0.0000 C   0  0
    9.2067   -5.1166    0.0000 O   0  0
    9.3593   -3.6244    0.0000 C   0  0
   10.6562   -2.8707    0.0000 O   0  0
    7.9872   -3.0181    0.0000 C   0  0  1  0  0  0
    7.7766   -2.0406    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  9  8  1  6
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  8  1  0
 19 14  1  0
 19 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  9  1  0
 24 25  1  6
M  END
> <name>
CCI_2022

> <id>
32784

> <plate>
HYCPK24645

> <well>
A3

> <supplier_cmpd_name>
Brevilin A

> <ctcr_id>
15759

> <supplier_cmpd_id>
HY-N2959

> <smiles>
C\C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@H]2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2959,"Brevilin A","Brevilin A"}

> <pdid>
PD125378

> <targets>
{Apoptosis,Autophagy,JAK,STAT}

> <classes>
{Apoptosis,Autophagy,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
   -3.0900   -4.1500    0.0000 C   0  0
   -3.0900   -2.6500    0.0000 C   0  0
   -4.4400   -1.8700    0.0000 C   0  0
   -4.4400   -0.3200    0.0000 C   0  0
   -5.7371    0.4334    0.0000 O   0  0
   -3.0900    0.4500    0.0000 C   0  0  1  0  0  0
   -3.0900    1.9500    0.0000 O   0  0
   -1.7400   -0.3200    0.0000 C   0  0  1  0  0  0
   -1.7424    1.1800    0.0000 C   0  0
   -1.7400   -1.8700    0.0000 C   0  0  1  0  0  0
   -0.4000   -2.6500    0.0000 C   0  0
    0.9500   -1.8700    0.0000 C   0  0  1  0  0  0
    2.2900   -2.6500    0.0000 O   0  0
    3.6400   -1.8700    0.0000 C   0  0
    4.9392   -2.6198    0.0000 O   0  0
    3.6400   -0.3200    0.0000 C   0  0  2  0  0  0
    4.9371    0.4334    0.0000 O   0  0
    2.2900    0.4500    0.0000 C   0  0  1  0  0  0
    3.5871    1.2034    0.0000 O   0  0
    2.2900    2.0000    0.0000 C   0  0  2  0  0  0
    0.8177    2.2872    0.0000 C   0  0
    0.9600    1.8100    0.0000 O   0  0
    0.3700    0.7400    0.0000 C   0  0
    0.9500   -0.3200    0.0000 C   0  0  2  0  0  0
   -0.4000    0.4500    0.0000 C   0  0  2  0  0  0
   -0.4000    2.0000    0.0000 C   0  0  1  0  0  0
   -1.6992    2.7498    0.0000 O   0  0
    0.9500    2.7800    0.0000 C   0  0  2  0  0  0
    0.9524    4.2800    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10  2  1  0
 10 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 24 23  1  1
 24 12  1  0
 24 18  1  0
 25 24  1  1
 25  8  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 20  1  0
 28 29  1  6
M  END
> <name>
CCI_2022

> <id>
32785

> <plate>
HYCPK24646

> <well>
A9

> <supplier_cmpd_name>
Bruceine D

> <ctcr_id>
15880

> <supplier_cmpd_id>
HY-N3014

> <smiles>
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@]5(C)OC[C@]34[C@@H]2[C@@H](O)[C@@H]5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N3014,"Bruceine D","Bruceine D"}

> <pdid>
PD087030

> <targets>
{Apoptosis,Notch,Parasite}

> <classes>
{Anti-infection,Apoptosis,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.3993   -2.9127    0.0000 C   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.2005   -5.5050    0.0000 C   0  0
    0.3538   -6.7432    0.0000 O   0  0
    2.6961   -5.6197    0.0000 C   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -3.8747    1.9610    0.0000 C   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -2.3283    4.8346    0.0000 O   0  0
   -0.2015    3.2154    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18  4  1  0
M  END
> <name>
CCI_2022

> <id>
32786

> <plate>
HYCPK24639

> <well>
E14

> <supplier_cmpd_name>
Xanthatin

> <ctcr_id>
12705

> <supplier_cmpd_id>
HY-N3032

> <smiles>
CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthatin,8-Epixanthatin,8Epixanthatin,26791-73-1,26791731,NCI60_000832,NCI60000832,NCI60-000832,"NCI60 000832",FT-0775577,FT0775577,T3S0153}

> <pdid>
PD087416

> <targets>
{Wnt/¦Â-catenin,Apoptosis,Bacterial,Lipoxygenase,VEGFR}

> <classes>
{Stem Cells,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{282783}

$$$$
CCI_2022
  SciTegic11012413012D

 72 81  0  0  1  0            999 V2000
    7.7751  -12.0118    0.0000 C   0  0  1  0  0  0
    6.4735  -12.7574    0.0000 C   0  0  1  0  0  0
    6.4683  -14.2574    0.0000 C   0  0  1  0  0  0
    7.7647  -15.0119    0.0000 C   0  0  2  0  0  0
    9.0664  -14.2664    0.0000 C   0  0  1  0  0  0
    9.0715  -12.7664    0.0000 O   0  0
   10.3628  -15.0208    0.0000 C   0  0
    7.7596  -16.5119    0.0000 O   0  0
    5.1667  -15.0029    0.0000 O   0  0
    5.6092  -12.2544    0.0000 O   0  0
    7.7773  -10.5110    0.0000 O   0  0
    6.4790   -9.7579    0.0000 C   0  0  1  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    5.1800   -7.5079    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0  2  0  0  0
    3.8810   -9.7579    0.0000 C   0  0  1  0  0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -11.5079    0.0000 O   0  0
    2.5820  -10.5079    0.0000 O   0  0
    2.5826   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    5.1955   -1.5091    0.0000 C   0  0  1  0  0  0
    6.4945   -0.7590    0.0000 C   0  0  1  0  0  0
    6.4946    0.7410    0.0000 C   0  0  1  0  0  0
    5.1955    1.4910    0.0000 C   0  0  2  0  0  0
    3.8965    0.7410    0.0000 C   0  0  1  0  0  0
    3.8964   -0.7590    0.0000 O   0  0
    2.5975    1.4911    0.0000 C   0  0
    5.1956    2.9910    0.0000 O   0  0
    7.7936    1.4909    0.0000 O   0  0
    7.7936   -1.5090    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8590    6.3186    0.0000 O   0  0
   -8.1456    5.5474    0.0000 C   0  0  1  0  0  0
   -7.8098    4.0855    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.1061    2.5853    0.0000 C   0  0
   -6.7069    3.0564    0.0000 O   0  0
   -8.7851    2.9459    0.0000 C   0  0
   -9.1653    6.7094    0.0000 C   0  0
  -10.6491    6.4893    0.0000 C   0  0
  -11.2003    5.0943    0.0000 C   0  0  2  0  0  0
  -10.2678    3.9193    0.0000 C   0  0
   -8.7841    4.1395    0.0000 O   0  0
  -12.6841    4.8742    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0156   -7.4981    0.0000 O   0  0
    7.7781   -7.5079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  4  8  1  6
  3  9  1  1
  2 10  1  1
  1 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 16 19  1  1
 15 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  1
 25 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  1
 32 36  1  6
 31 37  1  1
 30 38  1  1
 24 39  1  1
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  1  1
 48 47  1  1
 48 49  1  0
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 48  1  0
 52 53  1  0
 53 46  1  0
 53 54  1  0
 54 55  1  0
 56 55  1  1
 56 45  1  0
 56 57  1  0
 57 42  1  0
 57 58  1  0
 58 59  1  0
 59 40  1  0
 57 60  1  1
 53 61  1  1
 52 62  1  6
 51 63  1  6
 50 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 50  1  0
 66 69  1  6
 22 70  1  1
 70 71  1  0
 13 72  1  1
M  END
> <name>
CCI_2022

> <id>
32787

> <plate>
HYCPK24644

> <well>
B14

> <supplier_cmpd_name>
Paris saponin VII

> <ctcr_id>
13783

> <supplier_cmpd_id>
HY-N3584

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]
5O[C@@]6([C@H]([C@@]5([C@]4(CC[C@@H]3[C@]2(CC1)C)C)O)C)CC[C@H](CO6)C)CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chonglou Saponin VII",68124-04-9,68124049,"Pennogenin tetraglycoside","Paris saponin VII",Dioscinin,Polyphyllin-VII,PolyphyllinVII,HY-N3584,HYN3584,s9156,AKOS032946455,CCG-270613,CCG270613,BS-14117,
BS14117,CS-0023885,CS0023885,W2311,T4085}

> <pdid>
PD088121

> <targets>
{Others,Akt,Apoptosis,Autophagy,Bcl-2 Family,Caspase,p38 MAPK,PARP,P-glycoprotein}

> <classes>
{Others,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway,Membrane Transporter/Ion Channel,PI3K/Akt/mTOR}

> <pubchem_cids>
{176233}

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 N   0  0
    0.0000    6.0000    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4975    0.7522    0.0000 O   0  0
   -7.7954    1.5041    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.9002   -0.7509    0.0000 O   0  0
   -5.2003   -1.4990    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21  5  2  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
 20 26  2  0
 26  7  1  0
 26 12  1  0
M  END
> <name>
CCI_2022

> <id>
32788

> <plate>
HYCPK24641

> <well>
O18

> <supplier_cmpd_name>
Glaucine

> <ctcr_id>
15347

> <supplier_cmpd_id>
HY-N3945

> <smiles>
COc1cc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c2cc1OC)c34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"O,O-Dimethylisoboldine",S-(+)-Glaucine,"NSC 34396",HY-N3945,Glaucine,Glaucine}

> <pdid>
PD017782

> <targets>
{Adrenergic Receptor,Calcium Channel,Dopamine Receptor,Influenza Virus,Phosphodiesterase (PDE)}

> <classes>
{Anti-infection,GPCR/G Protein,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  1
 26 24  1  1
 26  2  1  0
 26 11  1  0
M  END
> <name>
CCI_2022

> <id>
32789

> <plate>
HYCPK24645

> <well>
D11

> <supplier_cmpd_name>
5²-Dihydrocortisol

> <ctcr_id>
15781

> <supplier_cmpd_id>
HY-N3995

> <smiles>
C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N3995,5²-Dihydrocortisol,5²-Dihydrocortisol}

> <pdid>
PD158099

> <targets>
{Apoptosis,Drug Metabolite}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
   -2.1073    2.3361    0.0000 C   0  0
   -2.1409    0.8365    0.0000 C   0  0
   -0.8605    0.0582    0.0000 C   0  0
    0.4910    0.7090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2319    0.0231    0.0000 C   0  0
    0.2966    1.1959    0.0000 O   0  0
    1.5233    1.9761    0.0000 C   0  0
    2.6553    0.9934    0.0000 C   0  0
    4.0729    1.4836    0.0000 C   0  0
    4.3573    2.9564    0.0000 C   0  0
    3.2239    3.9390    0.0000 C   0  0
    1.8077    3.4489    0.0000 C   0  0
    0.4949    4.1745    0.0000 N   0  0
   -0.6009    3.1501    0.0000 C   0  0
   -2.0681    3.4622    0.0000 O   0  0
    0.3073    5.6610    0.0000 O   0  0
   -1.0750    6.2433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  7 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
32790

> <plate>
HYCPK24634

> <well>
L6

> <supplier_cmpd_name>
Humantenmine

> <ctcr_id>
12370

> <supplier_cmpd_id>
HY-N4030

> <smiles>
CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Humantenmine,82354-38-9,82354389,FT-0775854,FT0775854,T2S0663}

> <pdid>
PD087282

> <targets>
{CYP450,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{5318098}

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    3.2626   -5.7557    0.0000 C   0  0
    4.5642   -5.0103    0.0000 C   0  0
    5.8411   -5.7974    0.0000 C   0  0
    5.3142   -3.7112    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  2  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 17  2  0
M  END
> <name>
CCI_2022

> <id>
32791

> <plate>
HYCPK24634

> <well>
L8

> <supplier_cmpd_name>
Heraclenin

> <ctcr_id>
14203

> <supplier_cmpd_id>
HY-N4053

> <smiles>
CC1(C)O[C@@H]1COc2c3OC(=O)C=Cc3cc4ccoc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N4053,Heraclenin,Heraclenin}

> <pdid>
PD125574

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0976   -3.7432    0.0000 O   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  END
> <name>
CCI_2022

> <id>
32792

> <plate>
HYCPK24633

> <well>
A12

> <supplier_cmpd_name>
O-Desmethylangolensin

> <ctcr_id>
13893

> <supplier_cmpd_id>
HY-N4075

> <smiles>
CC(C(=O)c1ccc(O)cc1O)c2ccc(O)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N4075,O-Desmethylangolensin,O-Desmethylangolensin}

> <pdid>
PD158101

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  2  1  0
 12  7  1  0
 11 13  1  0
  9 14  1  0
M  END
> <name>
CCI_2022

> <id>
32793

> <plate>
HYCPK24636

> <well>
K5

> <supplier_cmpd_name>
5,7-Dihydroxy-4-methylcoumarin

> <ctcr_id>
13749

> <supplier_cmpd_id>
HY-N4102

> <smiles>
CC1=CC(=O)OC2=CC(=CC(=C12)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLLIMETO,"5,7-DIHYDROXY-4-METHYLCOUMARIN","5,7DIHYDROXY4METHYLCOUMARIN",2107-76-8,2107768,"5,7-Dihydroxy-4-methyl-2H-chromen-2-one","5,7Dihydroxy4methyl2Hchromen2one",4-Methyllimetol,4Methyllimet
ol,"4-Methyl-5,7-dihydroxycoumarin","4Methyl5,7dihydroxycoumarin","5,7-dihydroxy-4-methylchromen-2-one","5,7dihydroxy4methylchromen2one","2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-","2H1Benzopyran
2one, 5,7dihydroxy4methyl",5,7-Dihydroxy-4-m,7Dihydroxy4m,TJS0314}

> <pdid>
PD001612

> <targets>
{Others,Bacterial,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{5354284}

$$$$
CCI_2022
  SciTegic11012413012D

 48 53  0  0  1  0            999 V2000
   11.6883   -8.2536    0.0000 C   0  0
   10.3908   -7.5010    0.0000 C   0  0
   10.3929   -6.0001    0.0000 O   0  0
    9.0946   -5.2471    0.0000 C   0  0
    7.7943   -5.9949    0.0000 O   0  0
    9.0967   -3.7463    0.0000 O   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    9.0967   -0.7401    0.0000 O   0  0
    9.0945    0.7599    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    6.4964   -5.2441    0.0000 O   0  0
    5.1964   -5.9923    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.3229    3.2864    0.0000 N   0  0
   -6.2046    4.5000    0.0000 C   0  0
   -7.6953    4.6560    0.0000 C   0  0
   -8.3054    6.0263    0.0000 C   0  0
   -9.7977    6.1862    0.0000 O   0  0
  -10.4059    7.5574    0.0000 C   0  0
   -7.4238    7.2398    0.0000 C   0  0
   -5.9320    7.0831    0.0000 C   0  0
   -5.3229    5.7135    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.1996   -1.4928    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  2  0
 37 27  1  0
 37 30  1  0
 28 38  1  0
 38 24  1  0
 38 39  1  6
 40 39  1  1
 40 22  1  0
 40 41  1  0
 41 42  1  0
 42 20  1  0
 42 43  1  6
 43 44  1  0
 41 45  1  1
 45 46  2  0
 45 47  1  0
 47 48  1  0
M  END
> <name>
CCI_2022

> <id>
32794

> <plate>
HYCPK24634

> <well>
L10

> <supplier_cmpd_name>
Syrosingopine

> <ctcr_id>
14193

> <supplier_cmpd_id>
HY-N4115

> <smiles>
CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Su 3118",HY-N4115,Syrosingopine,Syrosingopine}

> <pdid>
PD013821

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -2.6144   -1.7902    0.0000 C   0  0
   -1.1900   -1.3200    0.0000 C   0  0  1  0  0  0
    0.0000   -2.1700    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0  1  0  0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
    0.6800    1.4800    0.0000 C   0  0
   -0.7500    1.4800    0.0000 C   0  0  1  0  0  0
   -0.4900    0.5144    0.0000 O   0  0
   -1.7800    2.5000    0.0000 O   0  0
   -0.7500    0.0400    0.0000 C   0  0  1  0  0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -4.5899    0.7511    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 12 11  1  6
 12  2  1  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
M  END
> <name>
CCI_2022

> <id>
32795

> <plate>
HYCPK24634

> <well>
L12

> <supplier_cmpd_name>
Isocurcumenol

> <ctcr_id>
14194

> <supplier_cmpd_id>
HY-N4121

> <smiles>
C[C@H]1CC[C@H]2C(=C)C[C@@]3(O)O[C@@]12CC3=C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N4121,Isocurcumenol,Isocurcumenol}

> <pdid>
PD087691

> <targets>
{Apoptosis,Estrogen Receptor/ERR}

> <classes>
{Apoptosis,Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4964   -0.7459    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 13  1  0
 24 25  1  0
 25  9  1  0
M  END
> <name>
CCI_2022

> <id>
32796

> <plate>
HYCPK24639

> <well>
E4

> <supplier_cmpd_name>
6-Demethoxytangeretin

> <ctcr_id>
16067

> <supplier_cmpd_id>
HY-N4126

> <smiles>
COc1ccc(cc1)C2=CC(=O)c3c(OC)cc(OC)c(OC)c3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N4126,6-Demethoxytangeretin,6-Demethoxytangeretin}

> <pdid>
PD011392

> <targets>
{ALK}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
   10.2994   -1.8738    0.0000 Cl  0  5
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  3
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 O   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6028   -5.9967    0.0000 O   0  0
    1.3002   -3.7488    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    7.7884    1.5180    0.0000 O   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  6 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32  4  1  0
 32 33  1  6
M  CHG  2   1  -1  18   1
M  END
> <name>
CCI_2022

> <id>
32797

> <plate>
HYCPK24640

> <well>
B21

> <supplier_cmpd_name>
Cyanidin-3-O-galactoside (chloride)

> <ctcr_id>
16081

> <supplier_cmpd_id>
HY-N4142

> <smiles>
[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ideain (chloride)",HY-N4142,"Cyanidin-3-O-galactoside (chloride)","Cyanidin-3-O-galactoside (chloride)"}

> <pdid>
PD007619

> <targets>
{AChE}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    5.2153   -5.9916    0.0000 C   0  0
    3.9139   -5.2457    0.0000 C   0  0
    3.9082   -3.7449    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    9.1005   -2.2366    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.6175   -6.0002    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
 25 26  1  0
 26 14  1  0
 26 27  2  0
  2 28  1  0
M  END
> <name>
CCI_2022

> <id>
32798

> <plate>
HYCPK24645

> <well>
O7

> <supplier_cmpd_name>
²-Hydroxyisovalerylshikonin

> <ctcr_id>
15856

> <supplier_cmpd_id>
HY-N4201

> <smiles>
CC(=CC[C@@H](OC(=O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N4201,²-Hydroxyisovalerylshikonin,²-Hydroxyisovalerylshikonin}

> <pdid>
PD125324

> <targets>
{EGFR,Src}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 56  0  0  1  0            999 V2000
    7.4012    5.5245    0.0000 O   0  0
    6.4359    4.3764    0.0000 C   0  0
    6.9475    2.9663    0.0000 C   0  0
    5.9822    1.8182    0.0000 C   0  0
    4.5052    2.0800    0.0000 C   0  0
    3.9936    3.4901    0.0000 C   0  0
    2.5167    3.7521    0.0000 O   0  0
    4.9589    4.6383    0.0000 C   0  0
    3.2063    1.3282    0.0000 C   0  0
    1.9067    2.0773    0.0000 O   0  0
    3.2069   -0.1726    0.0000 C   0  0  1  0  0  0
    4.1693   -1.3232    0.0000 C   0  0  1  0  0  0
    3.6540   -2.7319    0.0000 C   0  0
    2.1764   -2.9900    0.0000 C   0  0
    1.6611   -4.3988    0.0000 C   0  0
    1.2140   -1.8394    0.0000 C   0  0
    1.7292   -0.4306    0.0000 C   0  0  2  0  0  0
    0.4295    0.3197    0.0000 C   0  0
    0.4295    1.8197    0.0000 C   0  0
    1.7285    2.5698    0.0000 O   0  0
   -0.8695    2.5697    0.0000 C   0  0
   -2.1686    1.8197    0.0000 C   0  0
   -3.4676    2.5697    0.0000 O   0  0
   -2.1686    0.3197    0.0000 C   0  0
   -0.8695   -0.4303    0.0000 C   0  0
   -0.8695   -1.9303    0.0000 O   0  0
   -2.1685   -2.6803    0.0000 C   0  0
   -3.4676   -1.9303    0.0000 C   0  0
   -4.7689   -2.6780    0.0000 C   0  0
   -6.0676   -1.9258    0.0000 C   0  0
   -7.3689   -2.6735    0.0000 C   0  0
   -7.3729   -4.1735    0.0000 C   0  0
   -8.6661   -1.9204    0.0000 C   0  0
   -3.4676   -0.4303    0.0000 C   0  0
   -4.7666    0.3197    0.0000 O   0  0
   -2.1685   -4.1810    0.0000 C   0  0
   -3.4688   -4.9291    0.0000 C   0  0
   -3.4711   -6.4291    0.0000 C   0  0
   -2.1733   -7.1811    0.0000 C   0  0
   -2.1757   -8.6811    0.0000 O   0  0
   -0.8731   -6.4332    0.0000 C   0  0
   -0.8707   -4.9332    0.0000 C   0  0
    0.4296   -4.1853    0.0000 O   0  0
    5.6476   -1.0649    0.0000 C   0  0
    6.1608    0.3446    0.0000 C   0  0
    7.6380    0.6051    0.0000 C   0  0
    8.6022   -0.5440    0.0000 C   0  0
   10.0794   -0.2835    0.0000 O   0  0
    8.0891   -1.9535    0.0000 C   0  0
    6.6119   -2.2140    0.0000 C   0  0
    6.0989   -3.6235    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
 11  9  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  6
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 28 34  1  0
 34 24  1  0
 34 35  2  0
 27 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 36  1  0
 42 43  1  0
 12 44  1  6
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 44  1  0
 50 51  1  0
M  END
> <name>
CCI_2022

> <id>
32799

> <plate>
HYCPK24639

> <well>
J21

> <supplier_cmpd_name>
Kuwanon G

> <ctcr_id>
11998

> <supplier_cmpd_id>
HY-N4247

> <smiles>
Oc1ccc(c(O)c1)C(=O)[C@H]5[C@@H](CC(C)=C[C@@H]5c4c(O)cc(O)c2c4OC(=C(C\C=C(/C)C)C2=O)c3ccc(O)cc3O)c6ccc(O)cc6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Kuwanon G","Kuwanone G",75629-19-5,75629195,"moracenin b",CHEBI:6146,Kuwanon,"kumanon G",CHEMBL444942,SCHEMBL20211451,DTXSID40226540,HY-N4247,HYN4247,ZINC4098552,MFCD05662262,CS-0032528,CS0032528,C1
0099,Q15634181,T3S1612,"kuwanon G"}

> <pdid>
PD124427

> <targets>
{¦Á-glucosidase,PTP1B,AChE,BChE,Bacterial,Bombesin Receptor}

> <classes>
{Metabolism,Proteases/Proteasome,Neuroscience,Anti-infection,GPCR/G Protein}

> <pubchem_cids>
{5281667}

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  7  1  0
M  END
> <name>
CCI_2022

> <id>
32800

> <plate>
HYCPK24633

> <well>
A6

> <supplier_cmpd_name>
4-Methylesculetin

> <ctcr_id>
986

> <supplier_cmpd_id>
HY-N4288

> <smiles>
CC1=CC(=O)Oc2cc(O)c(O)cc12

> <pd_targets>
{HPGD,HSD17B10,KDM4E,AKR1B1,CYP3A4,THRB,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Oxidoreductase,Eraser,Protease,"Cytochrome P450","Nuclear receptor","Lysine demethylase","Cysteine protease","Cytochrome P450 family 3","Nuclear h
ormone receptor subfamily 1","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group A","Cysteine protease C1A family","Cytochro
me P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Cytochrome P450","Nuclear hormone receptors","Prostaglandin synthases","1.14.11.- Histone demethylases
","CYP3 family","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of lipids","Metabolism of amino acids and derivatives","Post-translational protein modification","Biological oxidations","Biosynthesis of specialized p
roresolving mediators (SPMs)","Branched-chain amino acid catabolism","Metabolism of steroids",SUMOylation,"Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Metabolism of s
teroid hormones","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of D-series resolvins","Pregnenolone biosynthesis","Biosynthesis of maresins","SUMOylation of intracellul
ar receptors","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLESCULETI,KBioGR_002330,KBioGR002330,KBioGR-002330,"KBioGR 002330",KBioSS_001509,KBioSS001509,KBioSS-001509,"KBioSS 001509",4-Methylesculetin,4Methylesculetin,529-84-0,529840,"6,7-DIHYDROXY-4-ME
THYLCOUMARIN","6,7DIHYDROXY4METHYLCOUMARIN","6,7-Dihydroxy-4-methyl-2H-chromen-2-one","6,7Dihydroxy4methyl2Hchromen2one",Methylesculetin,4-Methylaesculetin,4Methylaesculetin,4-Methylesculetol,4Methyle
sculetol,"4-Methyl-6,7-dihydroxycoumarin","4Methyl6,7dihydroxycoumarin",6,7-dihydroxy-4-meth,7dihydroxy4meth,TJS0338,1500729,4-METHYLESCULETIN}

> <pdid>
PD001611

> <targets>
{Glutathione Peroxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5319502}

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  1  0  0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4651    0.4990    0.0000 O   0  0
   -2.5985   -1.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 14  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 13  1  0
 26 27  1  6
 28 10  1  1
 28  5  1  0
 28 29  1  0
 29  2  1  0
 29 30  1  6
  5 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32801

> <plate>
HYCPK24633

> <well>
M15

> <supplier_cmpd_name>
3-Epiursolic Acid

> <ctcr_id>
15968

> <supplier_cmpd_id>
HY-N4289

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N4289,"3-Epiursolic Acid","3-Epiursolic Acid"}

> <pdid>
PD000434

> <targets>
{Cathepsin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 21  0  0  1  0            999 V2000
   -0.0280    4.1933    0.0000 O   0  0
   -1.1042    3.1484    0.0000 C   0  0
   -2.5217    3.5513    0.0000 C   0  0
   -3.5811    2.4919    0.0000 C   0  0
   -3.1932    1.0296    0.0000 C   0  0
   -1.6712    0.6715    0.0000 C   0  0
   -1.6712   -0.7461    0.0000 C   0  0  2  0  0  0
    0.4178   -0.1492    0.0000 C   0  0
    1.6712    0.6715    0.0000 C   0  0  2  0  0  0
    0.6864    1.6712    0.0000 C   0  0
   -0.7311    1.6712    0.0000 N   0  0
    1.6712   -0.7461    0.0000 C   0  0  2  0  0  0
    3.1782   -1.1340    0.0000 C   0  0
    3.5364   -2.5963    0.0000 C   0  0
    2.4620   -3.6408    0.0000 C   0  0
    1.0296   -3.2230    0.0000 C   0  0
    0.6864   -1.6712    0.0000 N   0  0
   -0.7311   -1.6712    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  7  1  0
M  END
> <name>
CCI_2022

> <id>
32802

> <plate>
HYCPK24636

> <well>
L6

> <supplier_cmpd_name>
Thermopsine

> <ctcr_id>
5012

> <supplier_cmpd_id>
HY-N5009

> <smiles>
O=C1C=CC=C2[C@@H]3C[C@H](CN12)[C@@H]4CCCCN4C3

> <pd_targets>
{KDM4E}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Thermopsine,486-90-8,486908,(-)-Thermopsine,()Thermopsine,Thermospine,MLS000737996,"THERMOPSINE,1-","THERMOPSINE,1",SMR000393674,l-Thermopsine,lThermopsine,NSC21725,"NSC 21725","Thermopsine (8CI)",Op
era_ID_848,OperaID848,Opera-ID-848,"Opera ID 848",SCHEMBL564928,"1,2-Benzenediol, 4-ethynyl-","1,2Benzenediol, 4ethynyl",CHEMBL1324708,SCHEMBL14476112,HMS2753N0,T3S0970}

> <pdid>
PD087441

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{638234}

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
   -3.2300   -4.2900    0.0000 C   0  0
   -3.2300   -2.7900    0.0000 C   0  0
   -4.6500   -1.9700    0.0000 C   0  0
   -4.6500   -0.4000    0.0000 C   0  0
   -5.7633    0.6052    0.0000 O   0  0
   -3.2300    0.3900    0.0000 C   0  0  2  0  0  0
   -1.8200   -0.4000    0.0000 C   0  0  1  0  0  0
   -1.8200   -1.9700    0.0000 C   0  0  1  0  0  0
   -0.4200   -2.7900    0.0000 C   0  0
    0.9500   -1.9700    0.0000 C   0  0  2  0  0  0
    0.9500   -0.4000    0.0000 C   0  0  2  0  0  0
   -0.4200    0.3900    0.0000 C   0  0  2  0  0  0
   -0.4200    2.0000    0.0000 C   0  0  2  0  0  0
    0.9500    2.8000    0.0000 C   0  0  1  0  0  0
    2.3800    2.0000    0.0000 C   0  0
    3.4723    3.0280    0.0000 C   0  0
    2.3800    0.3900    0.0000 C   0  0  2  0  0  0
    3.5400   -0.4300    0.0000 C   0  0  2  0  0  0
    3.5400   -1.9900    0.0000 C   0  0
    4.6453   -3.0041    0.0000 O   0  0
    2.2700   -2.7400    0.0000 O   0  0
    4.6567    0.5715    0.0000 O   0  0
    3.4904    1.3985    0.0000 O   0  0
    0.9500    4.3000    0.0000 O   0  0
    0.8300    1.8300    0.0000 O   0  0
    1.4600    0.8400    0.0000 C   0  0
   -1.5166    3.0235    0.0000 O   0  0
   -1.8200    1.1000    0.0000 C   0  0
   -3.2300    1.8900    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  1
 10  9  1  6
 10 11  1  0
 12 11  1  1
 12  7  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 10  1  0
 18 22  1  1
 17 23  1  1
 14 24  1  6
 13 25  1  0
 25 26  1  0
 11 26  1  1
 13 27  1  0
  7 28  1  1
  6 29  1  1
M  END
> <name>
CCI_2022

> <id>
32803

> <plate>
HYCPK24634

> <well>
L14

> <supplier_cmpd_name>
Eurycomanone

> <ctcr_id>
13389

> <supplier_cmpd_id>
HY-N5012

> <smiles>
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Eurycomanone,Pasakbumin-A,PasakbuminA,84633-29-4,84633294,Eurycomanone;,HY-N5012,HYN5012,EBD879607,ZINC96031590,"Eurycomanone (Synonyms: Pasakbumin A)",CS-0032073,CS0032073,T7027,EURYCOMANONE}

> <pdid>
PD087037

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13936691}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  8  1  0
 14 15  2  0
 15  4  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
32804

> <plate>
HYCPK24643

> <well>
L5

> <supplier_cmpd_name>
Nepodin

> <ctcr_id>
15583

> <supplier_cmpd_id>
HY-N5018

> <smiles>
CC(=O)c1c(C)cc2cccc(O)c2c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Musizin,HY-N5018,Nepodin,Nepodin}

> <pdid>
PD125228

> <targets>
{AMPK,Parasite}

> <classes>
{Anti-infection,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -3.2310   -3.4430    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  1  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  1  0  0  0
   -3.2310    0.3930    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.0161    0.3723    0.0000 C   0  0
   -0.0314   -2.0251    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -1.3251   -3.6998    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10  2  1  0
 10 11  2  0
M  END
> <name>
CCI_2022

> <id>
32805

> <plate>
HYCPK24634

> <well>
L16

> <supplier_cmpd_name>
(-)-Fenchone

> <ctcr_id>
14197

> <supplier_cmpd_id>
HY-N5132

> <smiles>
C[C@@]12CC[C@@H](C1)C(C)(C)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N5132,(-)-Fenchone,(-)-Fenchone}

> <pdid>
PD014194

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5876   -5.9994    0.0000 O   0  0
    3.8889   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    2.5965   -3.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  2  0  0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    6.4971   -0.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0  2  0  0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10  3  1  0
 10 11  1  6
  5 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 12  1  0
 30 22  1  0
M  END
> <name>
CCI_2022

> <id>
32806

> <plate>
HYCPK24646

> <well>
E4

> <supplier_cmpd_name>
Aloin(mixture of A&B)

> <ctcr_id>
16227

> <supplier_cmpd_id>
HY-N6013

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6013,"Aloin(mixture of A&B)","Aloin(mixture of A&B)"}

> <pdid>
PD001478

> <targets>
{Bacterial,Fungal,MMP}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 27  0  0  1  0            999 V2000
   -2.0075    0.1311    0.0000 C   0  0
   -1.1800   -1.1200    0.0000 C   0  0  2  0  0  0
   -2.3100   -0.9700    0.0000 C   0  0
   -3.4200   -1.1200    0.0000 C   0  0
   -3.0200   -2.1000    0.0000 C   0  0
   -4.1800   -2.3400    0.0000 O   0  0
   -3.6100   -3.3700    0.0000 C   0  0
   -2.3800   -3.7800    0.0000 C   0  0
   -1.4600   -2.7000    0.0000 C   0  0
    0.0000   -2.3100    0.0000 C   0  0
    1.2000   -2.2500    0.0000 C   0  0
    1.2900   -1.3800    0.0000 C   0  0
    0.5200   -0.5300    0.0000 C   0  0  1  0  0  0
    0.9700    1.8600    0.0000 C   0  0
    1.1200    0.5600    0.0000 C   0  0  1  0  0  0
   -1.4600    0.9000    0.0000 C   0  0
   -3.9000   -0.3600    0.0000 C   0  0
   -0.8700    0.0000    0.0000 C   0  0
    2.5600    1.0400    0.0000 C   0  0  1  0  0  0
    2.1807    2.4913    0.0000 O   0  0
    4.0288    0.6783    0.0000 C   0  0
    4.4280   -0.7676    0.0000 O   0  0
    2.2300    0.0000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18 13  1  0
 19 15  1  1
 19 20  1  0
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 13  1  0
M  END
> <name>
CCI_2022

> <id>
32807

> <plate>
HYCPK24644

> <well>
N7

> <supplier_cmpd_name>
Cafestol

> <ctcr_id>
2692

> <supplier_cmpd_id>
HY-N6257

> <smiles>
C[C@]12CCc3occc3C1CC[C@@]45C[C@@H](CCC24)[C@@](O)(CO)C5

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"pregnane X receptor agonist"}

> <synonyms>
{SPECTRUM1504001,BRD-A60717068-001-01-0,BRDA60717068001010,1504001,CAFESTOL}

> <pdid>
PD018001

> <targets>
{COX,ERK,NF-ºB,PGE synthase}

> <classes>
{Immunology/Inflammation,MAPK/ERK Pathway,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{16667697}

$$$$
CCI_2022
  SciTegic11012413012D

 57 60  0  0  1  0            999 V2000
    3.8920    0.7256    0.0000 C   0  0
    3.8884   -0.7744    0.0000 C   0  0
    5.1859   -1.5271    0.0000 O   0  0
    2.5867   -1.5213    0.0000 O   0  0
    1.2884   -0.7683    0.0000 C   0  0
   -0.0137   -1.5129    0.0000 C   0  0
   -1.3096   -0.7576    0.0000 C   0  0
   -2.6109   -1.5053    0.0000 O   0  0
   -2.6149   -3.0062    0.0000 C   0  0
   -3.9155   -3.7535    0.0000 O   0  0
   -1.3177   -3.7592    0.0000 C   0  0
   -1.3034    0.7424    0.0000 C   0  0
   -2.5994    1.4977    0.0000 C   0  0
   -2.5932    2.9977    0.0000 C   0  0  1  0  0  0
   -3.8915    3.7508    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -5.1968    1.5039    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7874    7.5078    0.0000 O   0  0
   -9.0851    8.2618    0.0000 C   0  0
   -9.0820    9.7618    0.0000 O   0  0
  -10.3860    7.5149    0.0000 C   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3909    6.0048    0.0000 O   0  0
  -11.6896    5.2526    0.0000 C   0  0
  -12.9901    5.9999    0.0000 O   0  0
  -11.6870    3.7526    0.0000 C   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3878    3.0040    0.0000 O   0  0
  -10.3857    1.5031    0.0000 C   0  0
  -11.6832    0.7505    0.0000 O   0  0
   -9.0854    0.7554    0.0000 C   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -1.2911    3.7424    0.0000 C   0  0  2  0  0  0
    0.0048    2.9870    0.0000 O   0  0
   -0.0013    1.4871    0.0000 C   0  0
    1.2946    0.7317    0.0000 C   0  0
   -1.2850    5.2431    0.0000 C   0  0
    0.0160    5.9900    0.0000 C   0  0
    0.0197    7.4899    0.0000 C   0  0
    1.3229    8.2344    0.0000 O   0  0
    2.6197    7.4789    0.0000 C   0  0
    3.9222    8.2229    0.0000 O   0  0
    2.6133    5.9789    0.0000 C   0  0
   -1.2774    8.2432    0.0000 C   0  0
   -1.2767    9.7441    0.0000 O   0  0
   -2.5756   10.4959    0.0000 C   0  0
   -2.5749   11.9959    0.0000 O   0  0
   -3.8752    9.7469    0.0000 C   0  0
   -2.5783    7.4965    0.0000 C   0  0
   -3.8777    8.2475    0.0000 O   0  0
   -5.1783    7.4985    0.0000 C   0  0
   -6.4770    8.2491    0.0000 O   0  0
   -5.1795    5.9985    0.0000 C   0  0
   -2.5821    5.9965    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  2  0
 35 18  1  0
 14 36  1  0
 36 37  1  0
 37 38  1  0
 38 12  1  0
 38 39  2  0
 39  5  1  0
 36 40  1  1
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 42 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 52 57  2  0
 57 40  1  0
M  END
> <name>
CCI_2022

> <id>
32808

> <plate>
HYCPK24636

> <well>
E7

> <supplier_cmpd_name>
EGCG Octaacetate

> <ctcr_id>
14507

> <supplier_cmpd_id>
HY-N6263

> <smiles>
CC(=O)Oc1cc(OC(=O)C)c2C[C@@H](OC(=O)c3cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c3)[C@H](Oc2c1)c4cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6263,"EGCG Octaacetate","EGCG Octaacetate"}

> <pdid>
PD125149

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 66 74  0  0  1  0            999 V2000
   -1.9800    2.6964    0.0000 C   0  0
   -1.0041    3.8355    0.0000 C   0  0
   -2.4786    4.1109    0.0000 C   0  0
   -1.5031    5.2500    0.0000 O   0  0
    0.4685    3.5597    0.0000 C   0  0  2  0  0  0
    1.5585    4.5902    0.0000 C   0  0
    2.8754    3.8720    0.0000 C   0  0
    2.5557    2.4438    0.0000 C   0  0  1  0  0  0
    4.0154    2.7894    0.0000 C   0  0
    1.1118    2.2046    0.0000 O   0  0
    2.1287    1.0052    0.0000 C   0  0  1  0  0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0  1  0  0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0  2  0  0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0  2  0  0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0  2  0  0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    2.0742   -7.6435    0.0000 C   0  0  1  0  0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7777   -8.3980    0.0000 C   0  0  2  0  0  0
    0.7829   -9.8980    0.0000 O   0  0
   -0.5239   -7.6525    0.0000 C   0  0  1  0  0  0
   -1.8203   -8.4070    0.0000 O   0  0
   -3.1340   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  2  0  0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  1  0  0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  1  0  0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
    0.8199    1.5261    0.0000 C   0  0
   -6.9890   -3.9360    0.0000 O   0  0
   -6.9757   -5.4368    0.0000 C   0  0  2  0  0  0
   -5.6686   -6.1728    0.0000 O   0  0
   -5.6523   -7.6727    0.0000 C   0  0
   -6.9432   -8.4367    0.0000 C   0  0  1  0  0  0
   -6.9269   -9.9366    0.0000 O   0  0
   -8.2503   -7.7008    0.0000 C   0  0  2  0  0  0
   -9.5411   -8.4649    0.0000 O   0  0
   -8.2665   -6.2009    0.0000 C   0  0  1  0  0  0
   -9.5759   -5.4674    0.0000 O   0  0
  -10.8663   -6.2337    0.0000 C   0  0  2  0  0  0
  -10.8449   -7.7336    0.0000 O   0  0
  -12.1330   -8.5022    0.0000 C   0  0  2  0  0  0
  -12.1085  -10.0028    0.0000 C   0  0
  -10.7978  -10.7322    0.0000 O   0  0
  -13.4427   -7.7708    0.0000 C   0  0  1  0  0  0
  -14.7308   -8.5394    0.0000 O   0  0
  -13.4642   -6.2710    0.0000 C   0  0  2  0  0  0
  -14.7738   -5.5397    0.0000 O   0  0
  -12.1760   -5.5025    0.0000 C   0  0  1  0  0  0
  -12.1976   -4.0026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10  5  1  0
 11  8  1  1
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 21  1  0
 30 31  1  1
 19 32  1  0
 32 33  1  1
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 39 38  1  6
 39 32  1  0
 39 40  1  0
 41 40  1  1
 41 17  1  0
 41 39  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 11  1  0
 44 15  1  0
 44 45  1  1
 36 46  1  1
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  1  6
 52 54  1  0
 54 47  1  0
 54 55  1  1
 56 55  1  6
 56 57  1  0
 57 58  1  0
 58 59  1  6
 59 60  1  0
 58 61  1  0
 61 62  1  1
 61 63  1  0
 63 64  1  6
 63 65  1  0
 65 56  1  0
 65 66  1  1
M  END
> <name>
CCI_2022

> <id>
32809

> <plate>
HYCPK24645

> <well>
O5

> <supplier_cmpd_name>
Astragaloside VI

> <ctcr_id>
15854

> <supplier_cmpd_id>
HY-N6577

> <smiles>
CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]6C(C)(C)[C@H](CC[C@@]67C[C@@]47CC[C@]23C)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[
C@H](CO)[C@@H](O)[C@H](O)[C@H]9O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6577,"Astragaloside VI","Astragaloside VI"}

> <pdid>
PD100182

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 27  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0  1  0  0  0
   -2.9161    4.1261    0.0000 O   0  0
   -4.2151    3.3761    0.0000 C   0  0
   -3.9032    1.9089    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.1143   -4.0030    0.0000 C   0  0
    0.5042   -5.3733    0.0000 C   0  0
   -0.9876   -5.2165    0.0000 C   0  0
   -1.9914   -6.3311    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  3
 11 10  1  6
 11  7  1  0
 11 12  1  0
 12  5  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  2  0
 18 23  1  0
 23  3  1  0
 23 13  2  0
M  END
> <name>
CCI_2022

> <id>
32810

> <plate>
HYCPK24646

> <well>
E6

> <supplier_cmpd_name>
Aflatoxin B1

> <ctcr_id>
15908

> <supplier_cmpd_id>
HY-N6615

> <smiles>
COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6615,"Aflatoxin B1","Aflatoxin B1"}

> <pdid>
PD019703

> <targets>
{Bacterial,Endogenous Metabolite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
   -1.0572   -1.7825    0.0000 C   0  0
   -0.4570   -0.4078    0.0000 C   0  0
   -1.3479    0.7990    0.0000 C   0  0
    1.0321   -0.2393    0.0000 C   0  0  1  0  0  0
    2.0349   -1.3756    0.0000 O   0  0
    1.7588   -2.8514    0.0000 C   0  0
    0.3497   -3.3656    0.0000 O   0  0
    2.9330   -3.8124    0.0000 C   0  0
    3.0367   -5.3172    0.0000 C   0  0
    4.4888   -5.6931    0.0000 C   0  0
    5.2950   -4.4282    0.0000 C   0  0
    4.3444   -3.2562    0.0000 N   0  0
    5.5562   -4.1718    0.0000 C   0  0
    5.3836   -5.6619    0.0000 O   0  0
    6.9445   -3.5575    0.0000 C   0  0
    7.6041   -2.1374    0.0000 C   0  0
    9.1005   -2.2425    0.0000 O   0  0
    9.5545   -3.7413    0.0000 C   0  0
    9.5935   -2.2462    0.0000 C   0  0
   10.7648   -1.2866    0.0000 C   0  0
   12.1896   -1.7556    0.0000 O   0  0
   10.3985    0.1571    0.0000 C   0  0
    8.9224    0.0699    0.0000 C   0  0  2  0  0  0
    8.4649   -1.3587    0.0000 O   0  0
    7.7708    0.9991    0.0000 C   0  0
    7.8333    2.4916    0.0000 C   0  0
    9.1112    3.2771    0.0000 C   0  0
    6.4866    3.1039    0.0000 C   0  0
    6.1379    4.5499    0.0000 C   0  0
    4.6687    4.7383    0.0000 C   0  0
    3.5561    5.7158    0.0000 N   0  0
    2.2381    5.0236    0.0000 C   0  0
    0.9179    5.7358    0.0000 O   0  0
    2.3854    3.5212    0.0000 C   0  0
    1.2819    2.5159    0.0000 C   0  0
    1.7458    1.0772    0.0000 C   0  0  1  0  0  0
    3.2394    0.9388    0.0000 C   0  0
    8.1966   -4.4198    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36  4  1  0
 36 37  1  1
 18 38  2  0
 38 15  1  0
M  END
> <name>
CCI_2022

> <id>
32811

> <plate>
HYCPK24636

> <well>
E9

> <supplier_cmpd_name>
Virginiamycin M1

> <ctcr_id>
14508

> <supplier_cmpd_id>
HY-N6686

> <smiles>
CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@H]1C)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pristinamycin IIA","Ostreogrycin A",HY-N6686,"Virginiamycin M1","Virginiamycin M1"}

> <pdid>
PD045872

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
   -5.1665   -9.9863    0.0000 C   0  0
   -5.1633   -8.4863    0.0000 N   0  0
   -3.8624   -7.7378    0.0000 C   0  0
   -2.5660   -8.4925    0.0000 C   0  0
   -1.2643   -7.7471    0.0000 C   0  0
   -1.2590   -6.2471    0.0000 C   0  0
   -0.1411   -5.2481    0.0000 O   0  0
   -0.7573   -3.8945    0.0000 C   0  0
   -0.0050   -2.5959    0.0000 C   0  0
   -0.7526   -1.2945    0.0000 C   0  0  1  0  0  0
   -2.2578   -1.2945    0.0000 O   0  0
   -3.0105    0.0000    0.0000 C   0  0  1  0  0  0
   -2.2578    1.2945    0.0000 C   0  0
   -0.7526    1.2945    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    1.5000    0.0000    0.0000 C   0  0
   -3.7631   -1.2945    0.0000 O   0  0
   -5.2683   -1.2945    0.0000 C   0  0  2  0  0  0
   -6.0169   -2.5954    0.0000 C   0  0  2  0  0  0
   -5.5154   -3.4605    0.0000 C   0  0
   -7.5177   -2.5984    0.0000 C   0  0
   -8.2699   -1.3007    0.0000 O   0  0
   -8.2663   -3.8993    0.0000 C   0  0
   -9.7466   -4.0423    0.0000 C   0  0
  -10.0534   -5.5106    0.0000 C   0  0
   -8.7518   -6.2561    0.0000 C   0  0
   -7.6405   -5.2485    0.0000 N   0  0
   -6.0209    0.0000    0.0000 C   0  0  2  0  0  0
   -7.5209    0.0000    0.0000 C   0  0
   -5.2683    1.2945    0.0000 C   0  0
   -3.7631    1.2945    0.0000 C   0  0  1  0  0  0
   -3.0150    2.5947    0.0000 C   0  0
   -2.2387   -4.0271    0.0000 N   0  0
   -2.5554   -5.4925    0.0000 C   0  0
   -3.8571   -6.2378    0.0000 C   0  0
   -5.1557   -5.4855    0.0000 C   0  0
   -6.4563   -6.2327    0.0000 O   0  0
   -5.1539   -4.4855    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  1
 12 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 18 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 12  1  0
 31 32  1  1
  8 33  2  0
 33 34  1  0
 34  6  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
CCI_2022

> <id>
32812

> <plate>
HYCPK24641

> <well>
I15

> <supplier_cmpd_name>
Calcimycin

> <ctcr_id>
15310

> <supplier_cmpd_id>
HY-N6687

> <smiles>
CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{A-23187,"Antibiotic A-23187",HY-N6687,Calcimycin,Calcimycin}

> <pdid>
PD015310

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial,Fungal}

> <classes>
{Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 78 78  0  0  1  0            999 V2000
   -2.5993   -0.0041    0.0000 C   0  0
   -1.3013    0.7478    0.0000 C   0  0
   -1.3039    2.2477    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.5989   -1.4998    0.0000 O   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 C   0  0
    2.6000   -4.5000    0.0000 O   0  0
    2.6000   -6.0000    0.0000 C   0  0
    1.3011   -6.7502    0.0000 O   0  0
    3.9000   -6.7500    0.0000 C   0  0  2  0  0  0
    5.2000   -6.0000    0.0000 N   0  0
    6.5000   -6.7500    0.0000 C   0  0
    6.5000   -8.2500    0.0000 O   0  0
    7.8000   -6.0000    0.0000 C   0  0
    9.1000   -6.7500    0.0000 O   0  0
   10.4000   -6.0000    0.0000 C   0  0
   10.4000   -4.5000    0.0000 O   0  0
   11.7000   -6.7500    0.0000 C   0  0  1  0  0  0
   13.0000   -6.0000    0.0000 N   0  0
   13.0000   -4.5000    0.0000 C   0  0
   11.7011   -3.7498    0.0000 O   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.5989   -4.5002    0.0000 C   0  0
   14.3000   -2.2500    0.0000 O   0  0
   15.6000   -1.5000    0.0000 C   0  0
   16.8989   -2.2502    0.0000 O   0  0
   15.6000    0.0000    0.0000 C   0  0  2  0  0  0
   14.3000    0.7500    0.0000 N   0  0
   14.3000    2.2500    0.0000 C   0  0
   15.5989    3.0002    0.0000 O   0  0
   13.0000    3.0000    0.0000 C   0  0
   13.0000    4.5000    0.0000 O   0  0
   11.7000    5.2500    0.0000 C   0  0
   10.4011    4.4998    0.0000 O   0  0
   11.7000    6.7500    0.0000 C   0  0  1  0  0  0
   10.4000    7.5000    0.0000 N   0  0
    9.1000    6.7500    0.0000 C   0  0
    9.1000    5.2500    0.0000 O   0  0
    7.8000    7.5000    0.0000 C   0  0
    7.8000    9.0000    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    7.5000    0.0000 C   0  0
    5.2000    9.0000    0.0000 O   0  0
    3.9000    6.7500    0.0000 C   0  0  2  0  0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5989   -0.0002    0.0000 O   0  0
    3.8982    2.2469    0.0000 C   0  0
    3.8961    0.7469    0.0000 C   0  0
    5.1985    2.9946    0.0000 C   0  0
    2.6018    7.5031    0.0000 C   0  0
    2.6039    9.0031    0.0000 C   0  0
    1.3015    6.7554    0.0000 C   0  0
   13.0013    7.4978    0.0000 C   0  0
   14.2993    6.7459    0.0000 C   0  0
   13.0039    8.9977    0.0000 C   0  0
   11.6987    2.2522    0.0000 C   0  0
   10.4007    3.0041    0.0000 C   0  0
   11.6961    0.7523    0.0000 C   0  0
   16.9013    0.7478    0.0000 C   0  0
   18.1993   -0.0041    0.0000 C   0  0
   16.9039    2.2477    0.0000 C   0  0
   11.6969   -8.2508    0.0000 C   0  0
   10.3968   -8.9990    0.0000 C   0  0
   12.9946   -9.0031    0.0000 C   0  0
    7.8031   -4.4992    0.0000 C   0  0
    9.1032   -3.7510    0.0000 C   0  0
    6.5054   -3.7469    0.0000 C   0  0
    3.8969   -8.2508    0.0000 C   0  0
    2.5968   -8.9990    0.0000 C   0  0
    5.1946   -9.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53  4  1  0
 53 54  2  0
 51 55  1  0
 55 56  1  0
 55 57  1  0
 47 58  1  6
 58 59  1  0
 58 60  1  0
 38 61  1  1
 61 62  1  0
 61 63  1  0
 34 64  1  0
 64 65  1  0
 64 66  1  0
 30 67  1  6
 67 68  1  0
 67 69  1  0
 21 70  1  1
 70 71  1  0
 70 72  1  0
 17 73  1  0
 73 74  1  0
 73 75  1  0
 13 76  1  6
 76 77  1  0
 76 78  1  0
M  END
> <name>
CCI_2022

> <id>
32813

> <plate>
HYCPK24641

> <well>
G15

> <supplier_cmpd_name>
Valinomycin

> <ctcr_id>
4264

> <supplier_cmpd_id>
HY-N6693

> <smiles>
CC(C)[C@@H]1NC(=O)C(C)OC(=O)[C@H](NC(=O)C(OC(=O)[C@@H](NC(=O)C(C)OC(=O)[C@H](NC(=O)C(OC(=O)[C@@H](NC(=O)C(C)OC(=O)[C@H](NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

> <pd_targets>
{ABCB11,ABCB1}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Abacavir transport and metabolism","Metabolism of steroids","Abacavir transmembrane transport","Bile acid and bile salt metabolism","Synthesis of bile acids and bil
e salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{valinomycin,BSPBio_002388,BSPBio002388,BSPBio-002388,"BSPBio 002388",SPECTRUM1505107,CCG-214534,CCG214534,NCGC00178679-01,NCGC0017867901,NCGC00178679-02,NCGC0017867902,1505107,VALINOMYCIN}

> <pdid>
PD019835

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial}

> <classes>
{antibiotic,LD50 (rat,po) 4 mg/kg,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{16667711}

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    3.1746    1.7265    0.0000 C   0  0
    1.7700    1.2000    0.0000 N   0  0
    0.9600    2.0000    0.0000 C   0  0
    0.3865    3.3860    0.0000 O   0  0
    0.9500    0.5600    0.0000 C   0  0  2  0  0  0
    0.0200    1.8700    0.0000 C   0  0
   -1.4900    1.3800    0.0000 C   0  0
   -2.8800    2.1800    0.0000 C   0  0
   -4.2600    1.3700    0.0000 C   0  0
   -4.2600   -0.1900    0.0000 C   0  0
   -2.8800   -1.0100    0.0000 C   0  0  2  0  0  0
   -2.8904   -2.5100    0.0000 O   0  0
   -1.4900   -0.2100    0.0000 C   0  0  1  0  0  0
    0.0200   -0.7000    0.0000 N   0  0
    0.6000   -2.1900    0.0000 C   0  0
    0.3667   -3.6717    0.0000 O   0  0
    1.6100   -0.9500    0.0000 C   0  0  2  0  0  0
    1.9775   -2.3982    0.0000 C   0  0
    0.8966   -3.4382    0.0000 O   0  0
    3.2800   -0.9400    0.0000 S   0  0
    2.5400    0.4700    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13  7  1  6
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21  5  1  0
M  END
> <name>
CCI_2022

> <id>
32814

> <plate>
HYCPK24646

> <well>
G16

> <supplier_cmpd_name>
Gliotoxin

> <ctcr_id>
15926

> <supplier_cmpd_id>
HY-N6727

> <smiles>
CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Aspergillin,HY-N6727,Gliotoxin,Gliotoxin}

> <pdid>
PD019287

> <targets>
{Antibiotic,Apoptosis,Bacterial,Fungal,NF-ºB,PKA}

> <classes>
{Anti-infection,Apoptosis,NF-ºB,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  5  1  0
 14 15  1  0
 15  2  1  0
 15 16  1  1
 13 17  1  0
  6 18  1  0
M  END
> <name>
CCI_2022

> <id>
32815

> <plate>
HYCPK24636

> <well>
C4

> <supplier_cmpd_name>
Citrinin

> <ctcr_id>
2569

> <supplier_cmpd_id>
HY-N6746

> <smiles>
C[C@H]1OC=C2C(=C(C(O)=O)C(=O)C(=C2[C@@H]1C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{518-75-2,518752,"518 75 2",(-)-citrinin,()citrinin,"( ) citrinin",Citriain,UNII-3S697X6SNZ,UNII3S697X6SNZ,"UNII 3S697X6SNZ",NSC186,"Citrinin, 98",3S697X6SNZ,CHEBI:48707,MFCD00006912,Q63392265,"CCRIS 
175","HSDB 3473","EINECS 208-257-2","EINECS 2082572",210186,"NSC 186",CITRININ}

> <pdid>
PD002155

> <targets>
{Bacterial,Fungal}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{54680783}

$$$$
CCI_2022
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -4.0760    1.2464    0.0000 N   0  0
   -5.0383    2.3981    0.0000 C   0  0
   -6.5170    2.1415    0.0000 C   0  0
   -7.4789    3.2925    0.0000 C   0  0
   -4.5955   -0.1616    0.0000 C   0  0
   -6.0745   -0.4166    0.0000 C   0  0
   -6.5938   -1.8239    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2212   -6.8710    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0  1  0  0  0
   -2.3947   -6.2666    0.0000 C   0  0
   -1.7758   -7.6330    0.0000 C   0  0
   -0.2850   -7.4666    0.0000 C   0  0
    0.7319   -8.5693    0.0000 O   0  0
    2.5973   -2.9969    0.0000 O   0  0
    3.8990   -3.7438    0.0000 C   0  0
    5.1965   -2.9911    0.0000 O   0  0
    3.9026   -5.2438    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 22  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  2  0
 24 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 23 37  1  0
 37  4  1  0
 37 17  1  0
 37 38  1  1
M  END
> <name>
CCI_2022

> <id>
32816

> <plate>
HYCPK24643

> <well>
J19

> <supplier_cmpd_name>
Sonolisib

> <ctcr_id>
15566

> <supplier_cmpd_id>
HY-N6775

> <smiles>
COC[C@H]1OC(=O)\C(=C\N(CC=C)CC=C)\C2=C(O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(=O)C)[C@@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PX-866,HY-N6775,Sonolisib,Sonolisib}

> <pdid>
PD018776

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11  2  1  0
 11  6  1  0
M  END
> <name>
CCI_2022

> <id>
32817

> <plate>
HYCPK24641

> <well>
C5

> <supplier_cmpd_name>
Patulin

> <ctcr_id>
2004

> <supplier_cmpd_id>
HY-N6779

> <smiles>
OC1OCC=C2OC(=O)C=C12

> <pd_targets>
{TP53,ALDH1A1,MAPK1,RORC,NS3,MAPT}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein",Oxidoreductase,Kinase,"Nuclear receptor",Protease,"Protein Kinase","Nuclear hormone receptor subfamily 1","Serine protease","CMGC protein kinas
e group","Nuclear hormone receptor subfamily 1 group F","Serine protease PA clan","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Serine protease S29 family"
,"CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Mitogen-activated protein kinases (MAP kinase
s)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System","Gene expression (Transcription)","Neuronal System","Cell Cycle Checkpoints","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription","
Transmission across Chemical Synapses","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","Neurotransmitter receptor
s and postsynaptic signal transmission","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","Activation of NMDA r
eceptors and postsynaptic events","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activatio
n events","Stabilization of p53","MAP kinase activation","Activation of AMPK downstream of NMDARs","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinas
es","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{patulin,149-29-1,149291,"149 29 1",Clavacin,Expansin,Expansine,Clavatin,Patuline,Claviform,Claviformin,Clairformin,Gigantin,Leucopin,Terinin,"Mycoin C3",Tercinin,Mycoin,"Mycoine C3","Mycoin C",Penici
din,Mycosin,Penatin,4-Hydroxy-4H-furo(3,4Hydroxy4Hfuro(3,2-c)pyr,2c)pyr,1503904,PATULIN}

> <pdid>
PD019336

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial}

> <classes>
{antibacterial,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{4696}

$$$$
CCI_2022
  SciTegic11012413012D

 28 27  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0  1  0  0  0
   20.7998   -1.5000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0  2  0  0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 C   0  0  1  0  0  0
   24.6987   -0.7502    0.0000 N   0  0
   23.3998   -1.5007    0.0000 C   0  0
   22.1013   -2.2516    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
CCI_2022

> <id>
32818

> <plate>
HYCPK24636

> <well>
M4

> <supplier_cmpd_name>
Myriocin

> <ctcr_id>
8272

> <supplier_cmpd_id>
HY-N6798

> <smiles>
CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O

> <pd_targets>
{ALD,SPTLC1,SPTLC2,SPTLC3}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Ceramide turnover","Serine palmitoyltransferase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Sphingolipid de novo biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Myriocin,thermozymocidin,35891-70-4,35891704,ISP-I,ISPI,ISP-1,ISP1,UNII-YRM4E8R9ST,UNIIYRM4E8R9ST,"Myriocin from Mycelia sterilia",CHEBI:582124,YRM4E8R9ST,NCGC00163597-02,NCGC0016359702,NCGC00163597-
03,NCGC0016359703,DSSTox_CID_26360,DSSToxCID26360,DSSTox-CID-26360,"DSSTox CID 26360",DSSTox_RID_81561,DSSToxRID81561,DSSTox-RID-81561,"DSSTox RID 81561",DSSTox_GSID_46360,DSSToxGSID46360,DSSTox-GSID-
46360,"DSSTox GSID 46360",CAS-35891-70-4,CAS35891704,SR-05000002333,SR05000002333,63150,myriocin}

> <pdid>
PD003594

> <targets>
{Antibiotic,HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
{6438394}

$$$$
CCI_2022
  SciTegic11012413012D

 59 64  0  0  0  0            999 V2000
   10.2943    0.3770    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.2827   -6.0198    0.0000 O   0  0
  -11.6914   -3.8371    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7842    6.0152    0.0000 C   0  0
    9.0854    5.2689    0.0000 C   0  0
   10.3823    6.0225    0.0000 O   0  0
    9.0896    3.7689    0.0000 C   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7927    3.0152    0.0000 C   0  0
    7.7970    1.5152    0.0000 O   0  0
    7.7769    7.5160    0.0000 C   0  0
    9.0725    8.2719    0.0000 O   0  0
    6.9087    8.0123    0.0000 O   0  0
   -0.0156    5.9928    0.0000 C   0  0
   -0.0234    7.4927    0.0000 O   0  0
   -1.3110    5.2364    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 45  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 38 57  1  0
 57 58  1  0
 57 59  2  0
M  END
> <name>
CCI_2022

> <id>
32819

> <plate>
HYCPK24634

> <well>
L18

> <supplier_cmpd_name>
Diammonium Glycyrrhizinate

> <ctcr_id>
3547

> <supplier_cmpd_id>
HY-N6804

> <smiles>
N.CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{"Glycyrrhizic Acid, NH4+","Glycyrrhizin, Ammonium Salt",NSC2800,"AMMONIUM GLYCYRRHIZINATE",Stearoptenes,"Glycyrrhizic acid, ammonium salt",53956-04-0,53956040,"Glycyrrhizinic acid, ammonium salt (1:1
)",CHEMBL4436500,1406-57-1,1406571,1407-03-0,1407030,B,T0522,T6384,T2741,S2376,"Diammonium Glycyrrhizinate","Ammonium Glycyrrhizinate",Glycyrrhizin}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760471,5351452,75059482}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <name>
CCI_2022

> <id>
32820

> <plate>
HYCPK24646

> <well>
E8

> <supplier_cmpd_name>
Elemicin

> <ctcr_id>
12041

> <supplier_cmpd_id>
HY-N6807

> <smiles>
COc1cc(cc(c1OC)OC)CC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Elemicin,487-11-6,487116,"5-Allyl-1,2,3-trimethoxybenzene","5Allyl1,2,3trimethoxybenzene",Elemicine,"3,4,5-Trimethoxyallylbenzene","3,4,5Trimethoxyallylbenzene","Benzene, 1,2,3-trimethoxy-5-(2-propen
yl)-","Benzene, 1,2,3trimethoxy5(2propenyl)","1,2,3-trimethoxy-5-prop-2-enylbenzene","1,2,3trimethoxy5prop2enylbenzene",UNII-HSZ191AKAN,UNIIHSZ191AKAN,"BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-","BENZENE, 5A
LLYL1,2,3TRIMETHOXY",3-(3,3(3,4,5-Trimet,5Trimet,T3341}

> <pdid>
PD056551

> <targets>
{5-HT2A,Influenza Virus,Stearoyl-CoA Desaturase (SCD)}

> <classes>
{GPCR/G Protein,Neuroscience,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10248}

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   14.2999    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 N   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4988   -0.7502    0.0000 C   0  0
   18.1999   -1.5000    0.0000 C   0  0
   19.4991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
32821

> <plate>
HYCPK24634

> <well>
L20

> <supplier_cmpd_name>
Hydroxy-²-sanshool

> <ctcr_id>
14200

> <supplier_cmpd_id>
HY-N6824

> <smiles>
C\C=C\C=C\C=C\CC\C=C\C(=O)NCC(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6824,Hydroxy-²-sanshool,Hydroxy-²-sanshool}

> <pdid>
PD054470

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
   10.4028   -4.5016    0.0000 C   0  0
   10.4042   -6.0025    0.0000 C   0  0
    9.1056   -6.7533    0.0000 O   0  0
   11.7042   -6.7525    0.0000 N   0  0
   11.7056   -8.2533    0.0000 C   0  0
   13.0056   -9.0033    0.0000 C   0  0
   14.3052   -9.7523    0.0000 C   0  0
   14.3042   -8.2525    0.0000 C   0  0
   13.0070  -10.5033    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
32822

> <plate>
HYCPK24641

> <well>
A6

> <supplier_cmpd_name>
Hydroxy-±-sanshool

> <ctcr_id>
16109

> <supplier_cmpd_id>
HY-N6825

> <smiles>
C\C=C\C=C\C=C/CC\C=C\C(=O)NCC(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6825,Hydroxy-±-sanshool,Hydroxy-±-sanshool}

> <pdid>
PD054470

> <targets>
{Endogenous Metabolite,TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    3.2221   -3.3148    0.0000 C   0  0
    3.7318   -1.9040    0.0000 O   0  0
    2.7650   -0.7559    0.0000 C   0  0
    1.4720   -1.5118    0.0000 C   0  0
    0.1591   -0.7559    0.0000 C   0  0  1  0  0  0
    1.6363   -0.4891    0.0000 C   0  0
    2.6068   -1.6339    0.0000 C   0  0
    4.0829   -1.3668    0.0000 C   0  0
    0.1591    0.7360    0.0000 C   0  0  2  0  0  0
   -1.1140    1.5317    0.0000 C   0  0  1  0  0  0
   -2.4468    0.7360    0.0000 C   0  0
   -2.4468   -0.7559    0.0000 C   0  0
   -1.1140   -1.5118    0.0000 C   0  0  1  0  0  0
   -1.5136   -2.9316    0.0000 O   0  0
   -2.9668   -3.3034    0.0000 C   0  0
   -0.4177   -0.4376    0.0000 C   0  0
    1.0409   -0.0877    0.0000 O   0  0
   -1.9296    0.4376    0.0000 C   0  0
   -2.9254    1.5601    0.0000 O   0  0
   -2.4528    2.9837    0.0000 C   0  0
   -1.8867   -1.0627    0.0000 O   0  0
   -3.1636   -1.8499    0.0000 C   0  0
   -3.9298    0.9666    0.0000 C   0  0
   -4.8714   -0.2020    0.0000 C   0  0
   -6.3537    0.0281    0.0000 C   0  0
    1.4720    1.5317    0.0000 C   0  0
    0.1745    2.2481    0.0000 O   0  0
    0.1114    3.7467    0.0000 C   0  0
    2.7746    2.2396    0.0000 O   0  0
    2.7808    3.7396    0.0000 C   0  0
    2.7650    0.7360    0.0000 C   0  0
    4.0745    1.4677    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  2  3
 13 12  1  6
 13  5  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 24 25  2  0
  9 26  1  6
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 26 31  1  0
 31  3  1  0
 31 32  2  0
M  END
> <name>
CCI_2022

> <id>
32823

> <plate>
HYCPK24643

> <well>
M10

> <supplier_cmpd_name>
Asatone

> <ctcr_id>
15586

> <supplier_cmpd_id>
HY-N6826

> <smiles>
COC1=C[C@@]2(CC=C)[C@H]([C@H]3C(=C[C@]2(OC)C(=O)C3(OC)OC)CC=C)C(OC)(OC)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6826,Asatone,Asatone}

> <pdid>
PD054468

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0  1  0  0  0
   -0.2015    3.2154    0.0000 O   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -2.3283    4.8346    0.0000 O   0  0
   -2.3882    2.1623    0.0000 C   0  0  1  0  0  0
   -3.3792    2.0281    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  2  0  0  0
   -3.1510   -0.7161    0.0000 O   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -3.8739    1.3406    0.0000 O   0  0
   -5.6342    0.0546    0.0000 C   0  0
   -6.6529    1.1556    0.0000 C   0  0
   -6.0788   -1.3780    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
   -2.2273   -1.8174    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
    1.1994   -2.9857    0.0000 C   0  0
   -0.0176   -3.8625    0.0000 C   0  0
   -1.2276   -2.9759    0.0000 C   0  0
   -2.6575   -3.4290    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
 10  8  1  6
 10  4  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18 19  1  6
 18 20  1  0
 20  2  1  0
 20 21  1  6
 21 22  2  3
 22 23  1  0
 23 18  1  0
 23 24  2  0
M  END
> <name>
CCI_2022

> <id>
32824

> <plate>
HYCPK24645

> <well>
O3

> <supplier_cmpd_name>
Arnicolide D

> <ctcr_id>
15852

> <supplier_cmpd_id>
HY-N6843

> <smiles>
C[C@@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@H](OC(=O)C(=C)C)[C@@]3(C)[C@H]1C=CC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6843,"Arnicolide D","Arnicolide D"}

> <pdid>
PD125100

> <targets>
{Akt,Caspase,mTOR,PI3K,STAT}

> <classes>
{Apoptosis,JAK/STAT Signaling,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   -4.5468    6.8759    0.0000 O   0  0
   -4.5738    5.3762    0.0000 C   0  0
   -5.8863    4.6501    0.0000 O   0  0
   -3.2882    4.6017    0.0000 C   0  0
   -3.3152    3.1011    0.0000 C   0  0
   -2.0297    2.3266    0.0000 C   0  0
   -2.0567    0.8260    0.0000 C   0  0
   -0.8100    0.0300    0.0000 C   0  0  1  0  0  0
   -0.7985   -1.4700    0.0000 C   0  0
   -0.8100    1.5100    0.0000 O   0  0
    0.5500    2.3600    0.0000 C   0  0
    0.5708    3.8599    0.0000 O   0  0
    1.9200    1.4500    0.0000 C   0  0  1  0  0  0
    0.3800    1.8800    0.0000 C   0  0
   -0.6100    0.6500    0.0000 C   0  0
    0.6400   -0.8800    0.0000 C   0  0  2  0  0  0
    1.9200    0.0000    0.0000 C   0  0  1  0  0  0
    3.0900   -1.0200    0.0000 C   0  0
    4.6300   -0.6600    0.0000 C   0  0
    5.2400    0.7200    0.0000 C   0  0
    4.6300    1.9300    0.0000 C   0  0
    3.1900    2.3600    0.0000 C   0  0
    6.7406    0.8138    0.0000 C   0  0
    7.5706   -0.4356    0.0000 O   0  0
    7.4084    2.1579    0.0000 O   0  0
    8.9054    2.2524    0.0000 C   0  0
    0.6493    0.7959    0.0000 C   0  0
   -0.6737    0.0889    0.0000 O   0  0
    0.6980    2.2959    0.0000 O   0  0
   -0.5754    3.0886    0.0000 C   0  0
   -1.9757    5.3277    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 13  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 17 27  1  1
 27 28  2  0
 27 29  1  0
 29 30  1  0
  4 31  1  0
M  END
> <name>
CCI_2022

> <id>
32825

> <plate>
HYCPK24641

> <well>
A21

> <supplier_cmpd_name>
Pseudolaric Acid B

> <ctcr_id>
11460

> <supplier_cmpd_id>
HY-N6939

> <smiles>
O=C(O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@]2(CCC(=CC3)C(=O)OC)C(=O)OC)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HSDB 8110",ZINC33953227,AKOS015897130,AC-6065,AC6065,3B1-008274,3B1008274,T1922,"Pseudolaric Acid B"}

> <pdid>
PD098564

> <targets>
{p38,Apoptosis,Autophagy,Ferroptosis,Fungal,HBV}

> <classes>
{MAPK,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{6436202}

$$$$
CCI_2022
  SciTegic11012413012D

 63 70  0  0  1  0            999 V2000
    2.5882    1.4964    0.0000 C   0  0
    3.8903    0.7517    0.0000 C   0  0  2  0  0  0
    3.8965   -0.7483    0.0000 O   0  0
    5.1986   -1.4931    0.0000 C   0  0  1  0  0  0
    5.2016   -2.9939    0.0000 O   0  0
    3.9039   -3.7478    0.0000 C   0  0  2  0  0  0
    3.9049   -5.2478    0.0000 C   0  0  1  0  0  0
    5.2044   -5.9969    0.0000 O   0  0
    2.6063   -5.9987    0.0000 C   0  0  2  0  0  0
    1.3068   -5.2495    0.0000 C   0  0
    1.3058   -3.7495    0.0000 O   0  0
    2.6044   -2.9986    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631    0.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952    5.2500    0.0000 C   0  0
   -7.7943    6.0000    0.0000 C   0  0
   -6.4779    6.7191    0.0000 C   0  0
   -9.1106    6.7192    0.0000 C   0  0
   -9.0933    5.2500    0.0000 C   0  0
   -9.0933    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.5000    0.0000 C   0  0
   -7.7943    4.5008    0.0000 C   0  0
   -8.6600    5.0013    0.0000 O   0  0
   -6.9281    5.0005    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
    2.6104   -7.4995    0.0000 O   0  0
    3.9117   -8.2472    0.0000 C   0  0  2  0  0  0
    5.2078   -7.4919    0.0000 O   0  0
    6.5099   -8.2365    0.0000 C   0  0  2  0  0  0
    7.8050   -7.4781    0.0000 C   0  0
    7.7967   -5.9781    0.0000 O   0  0
    6.5160   -9.7365    0.0000 C   0  0  1  0  0  0
    7.8181  -10.4812    0.0000 O   0  0
    5.2201  -10.4919    0.0000 C   0  0  2  0  0  0
    5.2263  -11.9918    0.0000 O   0  0
    3.9180   -9.7472    0.0000 C   0  0  1  0  0  0
    2.6221  -10.5026    0.0000 O   0  0
    6.4945   -0.7377    0.0000 C   0  0  2  0  0  0
    7.7966   -1.4823    0.0000 O   0  0
    6.4884    0.7623    0.0000 C   0  0  2  0  0  0
    7.7844    1.5176    0.0000 O   0  0
    5.1863    1.5070    0.0000 C   0  0  1  0  0  0
    5.1802    3.0070    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 17  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 28  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 22  1  0
 38 27  1  0
 38 39  1  1
 35 40  1  6
 40 41  2  0
 40 42  1  0
 19 43  1  0
 43 14  1  0
 43 44  1  0
 43 45  1  0
  9 46  1  1
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  6
 50 51  1  0
 49 52  1  0
 52 53  1  1
 52 54  1  0
 54 55  1  6
 54 56  1  0
 56 47  1  0
 56 57  1  1
  4 58  1  0
 58 59  1  1
 58 60  1  0
 60 61  1  1
 60 62  1  0
 62  2  1  0
 62 63  1  6
M  END
> <name>
CCI_2022

> <id>
32826

> <plate>
HYCPK24643

> <well>
J17

> <supplier_cmpd_name>
Hederacolchiside A1

> <ctcr_id>
15565

> <supplier_cmpd_id>
HY-N6950

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](
O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6950,"Hederacolchiside A1","Hederacolchiside A1"}

> <pdid>
PD124991

> <targets>
{Akt,Apoptosis,mTOR,Parasite,PI3K}

> <classes>
{Anti-infection,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
CCI_2022

> <id>
32827

> <plate>
HYCPK24636

> <well>
N4

> <supplier_cmpd_name>
Lapachol

> <ctcr_id>
208

> <supplier_cmpd_id>
HY-N6961

> <smiles>
CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{lapachol,84-79-7,84797,Greenhartin,Tecomin,"Bethabarra wood","Lapachol wood","Taiguic acid","Taigu wood","IPE-tobacco wood","IPEtobacco wood","C.I. Natural Yellow 16",Greenharten,"Lapachic acid","Sur
inam greenheart wood","Zlut prirodni 16","NSC 11905",NSC-11905,NSC11905,C.I.,T4136,1501204,Lapachol,LAPACHOL}

> <pdid>
PD001450

> <targets>
{Bacterial,Fungal,Influenza Virus,Parasite}

> <classes>
{antineoplastic,antifungal,Anti-infection}

> <pubchem_cids>
{3884}

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 N   0  0
    0.0000    6.0000    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.3104    0.4970    0.0000 O   0  0
   -5.7003   -0.8733    0.0000 C   0  0
   -4.2085   -0.7165    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 19 20  2  0
 20  7  1  0
 20 12  1  0
 19 21  1  0
 21  5  2  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
32828

> <plate>
HYCPK24637

> <well>
B3

> <supplier_cmpd_name>
Dicentrine

> <ctcr_id>
16030

> <supplier_cmpd_id>
HY-N6969

> <smiles>
COc1cc2C[C@@H]3N(C)CCc4cc5OCOc5c(c34)c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6969,Dicentrine,Dicentrine}

> <pdid>
PD124978

> <targets>
{Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 51  0  0  1  0            999 V2000
    1.3408    4.5325    0.0000 C   0  0
    2.2100    3.3100    0.0000 C   0  0  2  0  0  0
    3.7100    3.4500    0.0000 C   0  0
    4.5900    2.2500    0.0000 C   0  0  1  0  0  0
    3.9700    0.8800    0.0000 O   0  0
    2.5000    0.7000    0.0000 C   0  0
    3.6300   -0.6300    0.0000 O   0  0
    5.7700    0.7800    0.0000 C   0  0  2  0  0  0
    7.2410    0.5905    0.0000 C   0  0
    8.1476    1.7856    0.0000 C   0  0
    8.7293    0.4032    0.0000 C   0  0
    7.8231   -0.7919    0.0000 O   0  0
    1.5900   -0.5500    0.0000 C   0  0  2  0  0  0
    2.0609   -1.9742    0.0000 O   0  0
    0.1500   -0.1000    0.0000 C   0  0  1  0  0  0
    0.3029   -1.5922    0.0000 C   0  0
   -1.2000   -0.8500    0.0000 C   0  0  2  0  0  0
   -1.2000   -2.4300    0.0000 C   0  0
   -2.5200   -3.2000    0.0000 C   0  0
   -3.8500   -2.4300    0.0000 C   0  0  1  0  0  0
   -5.1900   -3.2000    0.0000 C   0  0
   -3.8748   -3.9212    0.0000 C   0  0
   -6.5075   -3.9171    0.0000 C   0  0
   -6.5200   -2.4300    0.0000 C   0  0  2  0  0  0
   -6.5200   -0.8500    0.0000 C   0  0
   -5.1900   -0.1000    0.0000 C   0  0
   -3.8500   -0.8500    0.0000 C   0  0  1  0  0  0
   -3.9600    0.7200    0.0000 C   0  0
   -2.5200   -0.1000    0.0000 C   0  0  1  0  0  0
   -2.5200    1.4200    0.0000 C   0  0
   -1.2000    2.2200    0.0000 C   0  0
    0.1500    1.4200    0.0000 C   0  0  1  0  0  0
    0.2865    2.9138    0.0000 C   0  0
    1.5900    1.9500    0.0000 C   0  0  1  0  0  0
   -7.8125   -3.1917    0.0000 O   0  0
   -7.7998   -4.6925    0.0000 C   0  0  2  0  0  0
   -6.4930   -5.4291    0.0000 O   0  0
   -6.4774   -6.9290    0.0000 C   0  0
   -7.7685   -7.6925    0.0000 C   0  0  2  0  0  0
   -7.7529   -9.1924    0.0000 O   0  0
   -9.0753   -6.9560    0.0000 C   0  0  2  0  0  0
  -10.3665   -7.7195    0.0000 O   0  0
   -9.0909   -5.4561    0.0000 C   0  0  1  0  0  0
  -10.3977   -4.7197    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  6
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 20  1  0
 27 28  1  0
 29 28  1  1
 29 17  1  0
 29 27  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 15  1  0
 32 33  1  1
 32 34  1  0
 34  2  1  0
 34  6  1  1
 24 35  1  1
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  6
 41 43  1  0
 43 36  1  0
 43 44  1  1
M  END
> <name>
CCI_2022

> <id>
32829

> <plate>
HYCPK24643

> <well>
J15

> <supplier_cmpd_name>
Cimiracemoside C

> <ctcr_id>
15564

> <supplier_cmpd_id>
HY-N6971

> <smiles>
C[C@@H]1C[C@H]2OC3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@H](CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cimicifugoside M",HY-N6971,"Cimiracemoside C","Cimiracemoside C"}

> <pdid>
PD117864

> <targets>
{AMPK}

> <classes>
{Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 52  0  0  1  0            999 V2000
   -2.8371   -6.0314    0.0000 C   0  0
   -1.5699   -6.8341    0.0000 O   0  0
   -0.2400   -6.1400    0.0000 C   0  0
    1.2000   -6.9600    0.0000 C   0  0
    2.5800   -6.1000    0.0000 C   0  0
    2.5700   -4.6300    0.0000 C   0  0
    3.9000   -3.6700    0.0000 C   0  0
    4.4100   -2.2700    0.0000 C   0  0  1  0  0  0
    5.9300   -2.2000    0.0000 N   0  0
    6.7647   -3.4463    0.0000 C   0  0
    6.5600   -0.8500    0.0000 C   0  0
    5.7700    0.4000    0.0000 C   0  0
    4.2000    0.2800    0.0000 C   0  0
    3.3400    1.6600    0.0000 C   0  0
    1.9100    1.5700    0.0000 C   0  0
    0.7150    2.4793    0.0000 O   0  0
   -0.2075    2.0934    0.0000 C   0  0
    1.2400    0.2800    0.0000 C   0  0
   -1.5500    0.7500    0.0000 O   0  0
   -1.5300    2.9000    0.0000 C   0  0
   -0.3100    3.6400    0.0000 C   0  0
    1.0800    3.2100    0.0000 O   0  0
    1.8700    4.3600    0.0000 C   0  0
    1.0800    5.4800    0.0000 O   0  0
   -0.3100    5.0700    0.0000 C   0  0
   -1.5300    5.7800    0.0000 C   0  0
   -2.7700    5.0700    0.0000 C   0  0
   -4.0300    5.7800    0.0000 C   0  0
   -5.2500    5.0700    0.0000 C   0  0
   -5.2500    3.6400    0.0000 N   0  0
   -6.5571    2.9041    0.0000 C   0  0
   -4.0300    2.9000    0.0000 C   0  0  1  0  0  0
   -4.7500    1.3100    0.0000 C   0  0
   -3.9100   -0.2400    0.0000 C   0  0
   -4.4500   -1.6300    0.0000 C   0  0
   -3.5500   -2.8100    0.0000 C   0  0
   -2.0000   -2.5800    0.0000 C   0  0
   -1.5000   -3.9600    0.0000 O   0  0
   -0.2200   -4.7200    0.0000 C   0  0
    1.0100   -3.9100    0.0000 C   0  0
   -1.4500   -1.2200    0.0000 C   0  0
   -2.4500    0.0000    0.0000 C   0  0
   -2.7700    3.6400    0.0000 C   0  0
    2.0200   -1.0100    0.0000 C   0  0
    3.6200   -0.9400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39  3  1  0
 39 40  2  0
 40  6  1  0
 37 41  1  0
 41 42  2  0
 42 34  1  0
 32 43  1  0
 43 20  1  0
 43 27  2  0
 18 44  1  0
 44 45  2  0
 45  8  1  0
 45 13  1  0
M  END
> <name>
CCI_2022

> <id>
32830

> <plate>
HYCPK24641

> <well>
B15

> <supplier_cmpd_name>
Cepharanthine

> <ctcr_id>
5862

> <supplier_cmpd_id>
HY-N6972

> <smiles>
COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c57)cc34

> <pd_targets>
{MAPT,TPR,KDM4E,RORC,KMT2A,MEN1,MAPK1,CYP3A4}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Transcription factor",Protease,Oxidoreductase,Eraser,"Nuclear receptor",Reader,Kinase,"Cytochrome P450","Cysteine protease","Lysine demethylas
e","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Cytochrome P450 family 3","Cysteine protease CA clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F"
,"CMGC protein kinase group","Cytochrome P450 family 3A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4",
"CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Immune System",Metabolism,"Transmission across Chemical Synapses","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",
"Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Activation 
of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","RUNX3 
Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of
 maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{CEPHARANTHINE,481-49-2,481492,Cepharanthin,(+)-Cepharanthine,(+)Cepharanthine,O-Methylcepharanoline,OMethylcepharanoline,Cepharantin,"Cepharanthine (JAN)",UNII-7592YJ0J6T,UNII7592YJ0J6T,"6',12'-Dimet
hoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))oxyacanthan","6',12'Dimethoxy2,2'dimethyl6,7(methylenebis(oxy))oxyacanthan",CHEBI:3546,7592YJ0J6T,NSC623442,"ecaene (non-pr","ecaene (nonpr",T0131,1505322,Cep
haranthine}

> <pdid>
PD000940

> <targets>
{Apoptosis,Autophagy,HIV}

> <classes>
{hepatoprotectant,antineoplastic,radiopropective,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{10206}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
M  END
> <name>
CCI_2022

> <id>
32831

> <plate>
HYCPK24645

> <well>
D3

> <supplier_cmpd_name>
Perillyl alcohol

> <ctcr_id>
3444

> <supplier_cmpd_id>
HY-N7000

> <smiles>
CC(=C)C1CCC(=CC1)CO

> <pd_targets>
{CYP1B1,FTL,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Biological oxidations","Membrane Trafficking","Metabolism of lipids","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Biosynt
hesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Endogenous sterols","Biosyn
thesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{FNTA}

> <broad_moa>
{"apoptosis stimulant","farnesyltransferase inhibitor"}

> <synonyms>
{536-59-4,536594,"Perilla alcohol",Isocarveol,Perillol,"1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-","1Cyclohexene1methanol, 4(1methylethenyl)",(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol,(4(Pro
p1en2yl)cyclohex1en1yl)methanol,4-Isopropenylcyclohex-1-en-1-ylmethanol,4Isopropenylcyclohex1en1ylmethanol,"Hydrocumin alcohol",p-Mentha-1,pMentha1,8,T3314,1505297,"Perillyl alcohol","PERILLYL ALCOHOL
"}

> <pdid>
PD000959

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{antineoplastic,LD50(rat) 2100 mg/kg po,apoptosis inducer,skin irritant,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10819}

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.2251    0.2898    0.0000 C   0  0
    1.9541   -0.5067    0.0000 C   0  0
    2.0277   -2.0504    0.0000 C   0  0
    3.3929   -2.7913    0.0000 C   0  0
    4.6636   -1.9802    0.0000 C   0  0
    4.8848   -3.4638    0.0000 C   0  0
    5.8113   -1.0145    0.0000 C   0  0
    4.2643   -0.5891    0.0000 C   0  0
    5.1798    0.5835    0.0000 C   0  0
    4.4116    1.8047    0.0000 C   0  0
    4.9890    3.1891    0.0000 O   0  0
    2.9724    1.4845    0.0000 C   0  0
    1.8739    2.4216    0.0000 C   0  0
    0.5322    1.7804    0.0000 C   0  0
    0.5910    0.2361    0.0000 C   0  0
    2.6105    0.0289    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 12 16  1  0
M  END
> <name>
CCI_2022

> <id>
32832

> <plate>
HYCPK24635

> <well>
J16

> <supplier_cmpd_name>
Zerumbone

> <ctcr_id>
14374

> <supplier_cmpd_id>
HY-N7015

> <smiles>
C\C\1=C/CC(C)(C)\C=C\C(=O)\C(=C\CC1)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N7015,Zerumbone,Zerumbone}

> <pdid>
PD039271

> <targets>
{HSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0927   -3.7544    0.0000 O   0  0
  -10.3919   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4869   -5.2534    0.0000 O   0  0
   -5.1856   -5.9994    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15  3  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 16  1  0
M  END
> <name>
CCI_2022

> <id>
32833

> <plate>
HYCPK24635

> <well>
L4

> <supplier_cmpd_name>
5,7,3',4'-Tetramethoxyflavone

> <ctcr_id>
14401

> <supplier_cmpd_id>
HY-N7030

> <smiles>
COc1cc(OC)c2C(=O)C=C(Oc2c1)c3ccc(OC)c(OC)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N7030,"5,7,3',4'-Tetramethoxyflavone","5,7,3',4'-Tetramethoxyflavone"}

> <pdid>
PD124967

> <targets>
{Fungal,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <name>
CCI_2022

> <id>
32834

> <plate>
HYCPK24643

> <well>
M14

> <supplier_cmpd_name>
Nerol

> <ctcr_id>
6790

> <supplier_cmpd_id>
HY-N7063

> <smiles>
CC(C)=CCC\C(C)=C\CO

> <pd_targets>
{MAPT,RORC,ACHE,ALOX15,KMT2A,MEN1,CYP3A4,TRPM8,MAOB,NA,FTL,UGT1A1,NR1H4,MVK,TRPA1}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F
 member 3",Enzyme,"Epigenetic regulator","Ion channel",Hydrolase,Oxidoreductase,Reader,Protease,"Cytochrome P450","Voltage-gated ion channel",Bromodomain,"Cysteine protease","Cytochrome P450 family 3"
,"Transient receptor potential channel","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease C1A family","Cytochrome P450 3A4","Unclassified protein",Transferase,"Nuclear hormone
 receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,"Ion channels","Acetylcholine turnover","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels",Lipoxyge
nases,"CYP3 family","Transient Receptor Potential channels","Catecholamine turnover","UDP glucuronosyltransferases (UGT)","Lanosterol biosynthesis pathway","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Generi
c Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell M
igration","Activation of AMPK downstream of NMDARs",Metabolism,"Transport of small molecules","Metabolism of lipids","Ion channel transport","Phospholipid metabolism","Biosynthesis of specialized pror
esolving mediators (SPMs)","Stimuli-sensing channels","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","TRP channels","Synthesis of PC","Biosynt
hesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs",Disease,"Vesicle-mediated transport","Biological oxidatio
ns","Infectious disease","Membrane Trafficking","Diseases of metabolism","Phase I - Functionalization of compounds","Influenza Infection","trans-Golgi Network Vesicle Budding","Metabolic disorders of 
biological oxidation enzymes","Metabolism of steroids","Amine Oxidase reactions","Virus Assembly and Release","Golgi Associated Vesicle Biogenesis","Defective UGT1A1 causes hyperbilirubinemia","Bile a
cid and bile salt metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Assembly of Viral Components at the 
Budding Site","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golg
i Apparatus","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GERANIOL,106-24-1,106241,Lemonol,"Geranyl alcohol",trans-Geraniol,transGeraniol,(E)-Geraniol,(E)Geraniol,"(E)-3,7-Dimethylocta-2,6-dien-1-ol","(E)3,7Dimethylocta2,6dien1ol",(E)-Nerol,(E)Nerol,"(2E)-3
,7-dimethylocta-2,6-dien-1-ol","(2E)3,7dimethylocta2,6dien1ol","(E)-3,7-Dimethyl-2,6-octadien-1-ol","(E)3,7Dimethyl2,6octadien1ol","trans-3,7-Dimethyl-2,6-octadien-1-ol","trans3,7Dimethyl2,6octadien1o
l","Geraniol Extra",1501132,NEROL}

> <pdid>
PD000655

> <targets>
{Apoptosis,Endogenous Metabolite,Fungal,Mitochondrial Metabolism,Reactive Oxygen Species}

> <classes>
{weak estrogen receptor blocker,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{637566}

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4971   -0.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    2.5868   -5.9998    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
   -1.3217   -8.2302    0.0000 F   0  0
   -0.0113   -5.9867    0.0000 C   0  0
    1.2915   -5.2433    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9978   -2.2466    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  6 15  1  0
 15 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 17  1  0
M  END
> <name>
CCI_2022

> <id>
32835

> <plate>
HYCPK24638

> <well>
K15

> <supplier_cmpd_name>
Revaprazan (hydrochloride)

> <ctcr_id>
11109

> <supplier_cmpd_id>
HY-N7067

> <smiles>
Cc1c(C)nc(Nc2ccc(F)cc2)nc1N1C(C)c2ccccc2CC1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ATP4A}

> <broad_moa>
{"potassium-competitive acid antagonist"}

> <synonyms>
{"Revaprazan Hydrochloride",178307-42-1,178307421,Revanex,"Revaprazan HCl","Revaprazan (hydrochloride)",YH1885,Revaprazan,"Revaprazan Hydrochloride (USAN)",YH-1885,"178307-42-1 (HCl)","178307421 (HCl)
","Revaprazan hydrochloride (USAN)","SB 641257A","YH 1885",T2405,"Revaprazan hydrochloride"}

> <pdid>
PD072565

> <targets>
{H+/K+-ATPase,Bacterial,COX}

> <classes>
{Membrane transporter/Ion channel,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{204103}

$$$$
CCI_2022
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  6 10  1  0
  2 11  1  0
M  END
> <name>
CCI_2022

> <id>
32836

> <plate>
HYCPK24634

> <well>
L22

> <supplier_cmpd_name>
Citral

> <ctcr_id>
13719

> <supplier_cmpd_id>
HY-N7083

> <smiles>
CC(=CCCC(=CC=O)C)C

> <pd_targets>
{ALDH1A1,TRPV3,TRPV2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Biological oxidations","Ion channel transport","Phase I - Functionalization of compounds","Stimuli-sensing channels","Ethanol oxidation","TRP channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Citral,"3,7-Dimethyl-2,6-octadienal","3,7Dimethyl2,6octadienal","2,6-Octadienal, 3,7-dimethyl-","2,6Octadienal, 3,7dimethyl",CHEBI:23316,DSSTox_CID_4836,DSSToxCID4836,DSSTox-CID-4836,"DSSTox CID 4836
",DSSTox_RID_77549,DSSToxRID77549,DSSTox-RID-77549,"DSSTox RID 77549",DSSTox_GSID_24836,DSSToxGSID24836,DSSTox-GSID-24836,"DSSTox GSID 24836",cis-Citral,cisCitral,"Lemarome n","Lemsyn GB",CAS-5392-40-
5,CAS5392405,Dehydrogeraniol,"NSC 6170","cis,trans-Citral","cis,transCitral",ACMC-209uad,ACMC209uad,3,7-dim,7dim,T3154}

> <pdid>
PD051069

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8843}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6401    0.8578    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  2  0
M  END
> <name>
CCI_2022

> <id>
32837

> <plate>
HYCPK24634

> <well>
N4

> <supplier_cmpd_name>
1,3,5-Trimethylpyrazole

> <ctcr_id>
14225

> <supplier_cmpd_id>
HY-N7086

> <smiles>
Cc1cc(C)n(C)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N7086,"1,3,5-Trimethylpyrazole","1,3,5-Trimethylpyrazole"}

> <pdid>
PD088276

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
CCI_2022

> <id>
32838

> <plate>
HYCPK24643

> <well>
J13

> <supplier_cmpd_name>
Erucic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
HY-N7109

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
   -1.8388   -1.5914    0.0000 C   0  0
   -0.3560   -1.3646    0.0000 C   0  0
    0.5814   -2.5356    0.0000 C   0  0
    0.2000    0.0400    0.0000 C   0  0
   -1.6400   -0.4700    0.0000 C   0  0
   -1.1800    0.2700    0.0000 C   0  0
    0.6800    0.9800    0.0000 C   0  0
    1.4488    2.2680    0.0000 C   0  0
    2.1600    0.0800    0.0000 C   0  0
    1.7500   -0.5600    0.0000 C   0  0
    0.3700    2.4600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  7 11  1  0
 11  4  1  0
M  END
> <name>
CCI_2022

> <id>
32839

> <plate>
HYCPK24641

> <well>
I18

> <supplier_cmpd_name>
1,4-Cineole

> <ctcr_id>
15311

> <supplier_cmpd_id>
HY-N7117

> <smiles>
CC(C)C12CCC(C)(CC1)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N7117,"1,4-Cineole","1,4-Cineole"}

> <pdid>
PD070137

> <targets>
{Endogenous Metabolite,TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 42  0  0  1  0            999 V2000
   20.2699   -3.3822    0.0000 O   0  0
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.6842   -8.2321    0.0000 C   0  0
   13.3148   -6.8711    0.0000 C   0  0
   14.8040   -6.6922    0.0000 C   0  0
   13.7783   -5.4445    0.0000 S   0  0
   12.5647   -4.5628    0.0000 C   0  0  2  0  0  0
   11.6852   -3.3522    0.0000 C   0  0  2  0  0  0
   11.9225   -1.8764    0.0000 N   0  0
   13.3246   -1.3410    0.0000 C   0  0
   14.4884   -2.2874    0.0000 O   0  0
   13.5630    0.1407    0.0000 C   0  0
   14.9650    0.6761    0.0000 C   0  0
   15.2054    2.1568    0.0000 C   0  0
   16.6078    2.6890    0.0000 C   0  0
   17.7699    1.7406    0.0000 C   0  0
   17.5297    0.2600    0.0000 C   0  0
   16.1273   -0.2723    0.0000 C   0  0
   10.4717   -4.2339    0.0000 C   0  0
    8.9901   -3.9993    0.0000 O   0  0
   11.3512   -5.4445    0.0000 N   0  0
   11.8148   -6.8711    0.0000 C   0  0  1  0  0  0
   10.9316   -8.0814    0.0000 C   0  0
    9.4400   -7.9224    0.0000 O   0  0
   11.5393   -9.4528    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 24 35  1  0
 35 36  2  0
 35 37  1  0
 37 23  1  0
 37 38  1  0
 38 20  1  0
 38 39  1  6
 39 40  2  0
 39 41  1  0
M  END
> <name>
CCI_2022

> <id>
32840

> <plate>
HYCPK24635

> <well>
F6

> <supplier_cmpd_name>
Penicillin G Procaine

> <ctcr_id>
15995

> <supplier_cmpd_id>
HY-N7120

> <smiles>
O.CCN(CC)CCOC(=O)c1ccc(N)cc1.CC2(C)S[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N3[C@H]2C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PGP,HY-N7120,"Penicillin G Procaine","Penicillin G Procaine"}

> <pdid>
PD009257

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 52 51  0  0  1  0            999 V2000
    7.7887   -6.0195    0.0000 C   0  0
    6.4920   -5.2654    0.0000 C   0  0
    6.4972   -3.7654    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0  2  0  0  0
    5.1838  -10.5165    0.0000 C   0  0
    5.1833  -12.0173    0.0000 C   0  0
    3.8845  -12.7677    0.0000 O   0  0
    6.0494  -12.5173    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.9125  -12.5180    0.0000 O   0  0
    9.0776  -12.7726    0.0000 C   0  0  2  0  0  0
   10.3802  -12.0271    0.0000 C   0  0
   11.6776  -12.7817    0.0000 C   0  0
   12.9802  -12.0362    0.0000 C   0  0
   14.2776  -12.7907    0.0000 C   0  0
   15.5794  -12.0456    0.0000 N   0  0
    9.0755  -14.2734    0.0000 N   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 O   0  0
   10.3716  -16.5273    0.0000 C   0  0  1  0  0  0
    9.0712  -17.2751    0.0000 N   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   12.9637  -21.0352    0.0000 N   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2598  -23.2882    0.0000 N   0  0
   15.5622  -21.0405    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 O   0  0
   19.3801   -9.7697    0.0000 C   0  0
   19.3801  -11.2697    0.0000 C   0  0
   18.0809  -12.0193    0.0000 O   0  0
   20.6794  -12.0193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  4 34  1  0
 34 35  2  0
 34 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 39  1  0
 37 46  1  0
 46 47  2  0
 46 48  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
M  END
> <name>
CCI_2022

> <id>
32841

> <plate>
HYCPK24633

> <well>
E13

> <supplier_cmpd_name>
Thymopentin (acetate)

> <ctcr_id>
15955

> <supplier_cmpd_id>
HY-N7122A

> <smiles>
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N7122A,"Thymopentin (acetate)","Thymopentin (acetate)"}

> <pdid>
PD014629

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  1  0
 20 22  1  0
 22 23  3  0
M  END
> <name>
CCI_2022

> <id>
32842

> <plate>
HYCPK24643

> <well>
M18

> <supplier_cmpd_name>
Norgestrel

> <ctcr_id>
1321

> <supplier_cmpd_id>
HY-N7137

> <smiles>
CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C

> <pd_targets>
{PGR,SRD5A1,ESR1,AR,SHBG,NR3C1,LMNA,KMT2A,MEN1,AMPC,SLC6A4}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subf
amily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 1","Other nuclear protein","Epigenetic regulator",Transporter,Reader,Hydrolase,"Electrochemical transporter",Bromodomain,"SLC superfamily of solute carriers","SLC
06 neurotransmitter transporter family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors",Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter trans
porter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription",SUMOylation,"Metabolism of ste
roids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX2","FOXO-me
diated transcription","SUMOylation of intracellular receptors","Androgen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates bone development","FOXO-mediated tran
scription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation","Cell Cycle","Neuronal System",Mitotic,"Transmission across Chemical Synapses","M Phase","Neu
rotransmitter clearance","Mitotic Metaphase and Anaphase","Serotonin clearance from the synaptic cleft","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{AR,ESR1,PGR,SRD5A1}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{norgestrel,Methylnorethindrone,"Ld norgestrel",Norgestrelum,Monovar,Neogest,Ovrette,17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one,17ethynyl17hydroxy18ahomoestr4en3one,dl-Norgestrel,dlNorgestrel,6533-
00-2,6533002,"Wy 3707","FH 122-A","FH 122A","SH 850","SH 70850",18,19-Dinorpregn-4-en-20-yn-3-one,19Dinorpregn4en20yn3one,13-ethyl-17-h,13ethyl17h,S1727,"Levonorgestrel (Levonelle)"}

> <pdid>
PD001660

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4542}

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -0.0133   -5.9950    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    0.4292   -3.2465    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1820   -6.0160    0.0000 C   0  0
    5.1747   -7.5160    0.0000 O   0  0
    6.4849   -5.2728    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29  2  1  0
 29 30  1  1
 28 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
32843

> <plate>
HYCPK24638

> <well>
K17

> <supplier_cmpd_name>
Kaempferol 3-O-²-D-glucuronide

> <ctcr_id>
14874

> <supplier_cmpd_id>
HY-N7176

> <smiles>
O[C@@H]1[C@@H](O)[C@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kaempferol-3-glucuronide,Kaempferol-3-O-glucuronide,HY-N7176,"Kaempferol 3-O-²-D-glucuronide","Kaempferol 3-O-²-D-glucuronide"}

> <pdid>
PD156566

> <targets>
{Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 17  0  0  1  0            999 V2000
   -1.1259   -0.0939    0.0000 C   0  0
   -0.4600   -0.8400    0.0000 C   0  0
   -0.7896   -2.3033    0.0000 C   0  0
    0.2400   -2.1000    0.0000 C   0  0
    1.4600   -2.8100    0.0000 C   0  0
    1.4600   -1.4000    0.0000 C   0  0
    0.7600   -0.1300    0.0000 C   0  0
    0.7600    1.2800    0.0000 C   0  0
    0.7270    2.7796    0.0000 C   0  0
    2.0396    0.4973    0.0000 C   0  0
   -0.4600    1.9900    0.0000 C   0  0  1  0  0  0
   -1.6900    1.2800    0.0000 C   0  0
   -1.6900   -0.1300    0.0000 C   0  0
   -0.4600    0.5600    0.0000 C   0  0  1  0  0  0
   -1.0900    3.2600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  1
 12 13  1  0
 14 13  1  6
 14  2  1  0
 14  7  1  0
 14 15  1  0
 15 11  1  0
M  END
> <name>
CCI_2022

> <id>
32844

> <plate>
HYCPK24640

> <well>
B7

> <supplier_cmpd_name>
Isolongifolene

> <ctcr_id>
15123

> <supplier_cmpd_id>
HY-N7363

> <smiles>
CC1(C)CCC=C2C(C)(C)[C@H]3CC[C@@]12C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(-)-Isolongifolene,HY-N7363,Isolongifolene,Isolongifolene}

> <pdid>
PD158138

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    5.1852    3.0091    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.0262    1.2516    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.1651    1.2500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -1.2919   -9.7509    0.0000 O   0  0
    0.0036   -7.4988    0.0000 C   0  0
    1.3038   -8.2467    0.0000 O   0  0
    0.0012   -5.9988    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    7.7884    1.5180    0.0000 O   0  0
    7.8010   -1.4797    0.0000 C   0  0
    9.0964   -0.7233    0.0000 O   0  0
    7.8088   -2.9796    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  7  1  0
 19 13  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
 16 28  1  0
  5 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
 31 32  1  6
 30 33  1  1
 33 34  2  0
 33 35  1  0
M  END
> <name>
CCI_2022

> <id>
32845

> <plate>
HYCPK24633

> <well>
M21

> <supplier_cmpd_name>
Hibifolin

> <ctcr_id>
14011

> <supplier_cmpd_id>
HY-N7368

> <smiles>
O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)O[C@@H]([C@H]1O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N7368,Hibifolin,Hibifolin}

> <pdid>
PD000610

> <targets>
{Adenosine Deaminase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    4.0212   -5.9381    0.0000 C   0  0
    4.7306   -7.2598    0.0000 C   0  0
    6.2299   -7.3062    0.0000 C   0  0
    7.1978   -8.4511    0.0000 O   0  0
    8.5864   -7.8837    0.0000 C   0  0
    8.4759   -6.3878    0.0000 O   0  0
    7.0198   -6.0311    0.0000 C   0  0
    6.3104   -4.7094    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16  8  1  0
  5 17  1  1
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 17  1  0
M  END
> <name>
CCI_2022

> <id>
32846

> <plate>
HYCPK24644

> <well>
L9

> <supplier_cmpd_name>
(-)-Zuonin A

> <ctcr_id>
15715

> <supplier_cmpd_id>
HY-N7394A

> <smiles>
C[C@@H]1[C@H](C)[C@H](O[C@@H]1c2ccc3OCOc3c2)c4ccc5OCOc5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D-Epigalbacin,HY-N7394A,"(-)-Zuonin A","(-)-Zuonin A"}

> <pdid>
PD125681

> <targets>
{JNK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13  5  1  0
 13 14  1  1
 14  2  1  0
M  END
> <name>
CCI_2022

> <id>
32847

> <plate>
HYCPK24644

> <well>
E12

> <supplier_cmpd_name>
4,6-O-Ethylidene-±-D-glucose

> <ctcr_id>
15651

> <supplier_cmpd_id>
HY-N7433

> <smiles>
CC1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ethylidene-glucose,HY-N7433,"4,6-O-Ethylidene-±-D-glucose","4,6-O-Ethylidene-±-D-glucose"}

> <pdid>
PD158146

> <targets>
{Endogenous Metabolite,GLUT}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
M  END
> <name>
CCI_2022

> <id>
32848

> <plate>
HYCPK24634

> <well>
N6

> <supplier_cmpd_name>
N-acetyldopamine

> <ctcr_id>
14226

> <supplier_cmpd_id>
HY-N7493

> <smiles>
CC(=O)NCCc1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NADA,HY-N7493,N-acetyldopamine,N-acetyldopamine}

> <pdid>
PD158148

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
   10.4029   -2.9841    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    0.0031   -1.5053    0.0000 C   0  0
   -1.2990   -0.7607    0.0000 C   0  0
   -1.3052    0.7393    0.0000 C   0  0
   -0.0092    1.4946    0.0000 C   0  0
    1.2929    0.7500    0.0000 C   0  0
    2.5770   -0.0252    0.0000 C   0  0
    1.2515    2.2494    0.0000 C   0  0
    0.0093   -3.0053    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   12.9995   -1.4792    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
  6 18  1  0
  2 19  1  0
 19 20  2  0
M  END
> <name>
CCI_2022

> <id>
32849

> <plate>
HYCPK24633

> <well>
L15

> <supplier_cmpd_name>
all-trans-Anhydro Retinol

> <ctcr_id>
14006

> <supplier_cmpd_id>
HY-N7495

> <smiles>
C\C(=C/C=C/C(=C/C=C\1/C(=CCCC1(C)C)C)/C)\C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Anhydrovitamin A",HY-N7495,"all-trans-Anhydro Retinol","all-trans-Anhydro Retinol"}

> <pdid>
PD059759

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
   10.3802    3.0257    0.0000 C   0  0
   10.3875    1.5257    0.0000 O   0  0
    9.0919    0.7681    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.6154   -4.4691    0.0000 C   0  0
    0.0173   -4.4693    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 11  1  0
 24 17  2  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
M  END
> <name>
CCI_2022

> <id>
32850

> <plate>
HYCPK24640

> <well>
B5

> <supplier_cmpd_name>
Millepachine

> <ctcr_id>
15122

> <supplier_cmpd_id>
HY-N7591

> <smiles>
COc1ccc(\C=C\C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N7591,Millepachine,Millepachine}

> <pdid>
PD158150

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 C   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
   -9.3717   -4.1796    0.0000 C   0  0
   -7.8799   -4.3363    0.0000 C   0  0
   -7.2697   -5.7066    0.0000 C   0  0
   -8.1514   -6.9202    0.0000 C   0  0
   -9.6432   -6.7634    0.0000 C   0  0
  -10.2533   -5.3931    0.0000 C   0  0
  -10.5248   -7.9770    0.0000 O   0  0
   -6.3881   -4.4928    0.0000 C   0  0
  -11.4736   -2.6525    0.0000 O   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 22 28  1  0
 20 29  1  0
  6 30  1  0
  6 31  1  0
M  END
> <name>
CCI_2022

> <id>
32851

> <plate>
HYCPK24634

> <well>
N8

> <supplier_cmpd_name>
Isoverticine

> <ctcr_id>
13222

> <supplier_cmpd_id>
HY-N7596

> <smiles>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoverticine,23496-43-7,23496437,LS-15216,LS15216,DB-046167,DB046167,T6S0107,Peimine}

> <pdid>
PD063675

> <targets>
{Others}

> <classes>
{MAPK,NF-¦ÊB,Others}

> <pubchem_cids>
{3727034}

$$$$
CCI_2022
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
   -2.9389   -4.6370    0.0000 C   0  0
   -3.9400   -3.5200    0.0000 C   0  0
   -5.4157   -3.7886    0.0000 C   0  0
   -4.8400   -2.1900    0.0000 O   0  0
   -3.9100   -0.9900    0.0000 C   0  0  1  0  0  0
   -4.2600    0.5600    0.0000 C   0  0
   -3.0800    1.6400    0.0000 C   0  0
   -3.3835    3.1090    0.0000 O   0  0
   -1.5800    1.1200    0.0000 O   0  0
   -1.2400   -0.4000    0.0000 C   0  0
   -2.4400   -1.4600    0.0000 C   0  0  1  0  0  0
   -2.4400   -3.0300    0.0000 C   0  0  1  0  0  0
   -1.0600   -3.8400    0.0000 C   0  0
    0.3000   -3.0500    0.0000 C   0  0
    1.6000   -3.7983    0.0000 O   0  0
    0.3000   -1.4600    0.0000 C   0  0  2  0  0  0
    1.6000   -2.2083    0.0000 C   0  0
   -1.0600   -0.6700    0.0000 C   0  0  2  0  0  0
   -1.0600    0.9000    0.0000 C   0  0
    0.3000    1.6900    0.0000 C   0  0
    1.6600    0.9000    0.0000 C   0  0  1  0  0  0
    1.6600    2.4000    0.0000 C   0  0
    3.0200    1.6900    0.0000 C   0  0  1  0  0  0
    4.3800    0.9000    0.0000 O   0  0
    4.3800   -0.6700    0.0000 C   0  0
    5.6800   -1.4183    0.0000 O   0  0
    3.0200   -1.4600    0.0000 C   0  0
    1.6600   -0.6700    0.0000 C   0  0
    3.0200    3.1907    0.0000 C   0  0
    4.2303    4.0549    0.0000 C   0  0
    3.7616    5.4798    0.0000 O   0  0
    2.2616    5.4744    0.0000 C   0  0
    1.8033    4.0461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 10  1  1
 11  5  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28 16  1  0
 28 21  1  0
 23 29  1  6
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
M  END
> <name>
CCI_2022

> <id>
32852

> <plate>
HYCPK24634

> <well>
B10

> <supplier_cmpd_name>
Deoxylimonin

> <ctcr_id>
14069

> <supplier_cmpd_id>
HY-N7640

> <smiles>
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)C=C45)c6cocc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N7640,Deoxylimonin,Deoxylimonin}

> <pdid>
PD158156

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
{Glp}-HWSYVLRP
M  END
> <name>
CCI_2022

> <id>
32853

> <plate>
HYCPK24639

> <well>
J15

> <supplier_cmpd_name>
Lecirelin

> <ctcr_id>
16239

> <supplier_cmpd_id>
HY-P0051

> <smiles>
['{Glp}-HWSYVLRP']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P0051,Lecirelin,Lecirelin}

> <pdid>
PD071828

> <targets>
{GnRH Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
   -1.3034   -5.2564    0.0000 C   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -0.0049   -7.5072    0.0000 C   0  0
    1.2942   -8.2572    0.0000 O   0  0
   -1.3044   -8.2580    0.0000 C   0  0
   -1.3048   -9.7580    0.0000 F   0  0
    1.2951   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
32854

> <plate>
HYCPK24635

> <well>
D18

> <supplier_cmpd_name>
Z-FA-FMK

> <ctcr_id>
13582

> <supplier_cmpd_id>
HY-P0109A

> <smiles>
CC(C(=O)CF)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

> <pd_targets>
{REP,CAPN1,CAPN2,CAPN9,ATG4B,CASP3,CTSB}

> <pathway_gtopdb>
{Enzyme,Transferase,Protease,Hydrolase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease CD clan","Cysteine protease C2 family","Cysteine protease C14 family","Cysteine protease C1A f
amily","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins",Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","CD: Cysteine (C) Peptidases",
"C54: Aut2 peptidase","C14: Caspase","C1: Papain"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome","Extracellular matrix organization",
Autophagy,"Programmed Cell Death","Immune System","Degradation of the extracellular matrix",Macroautophagy,Apoptosis,"Innate Immune System","Intrinsic Pathway for Apoptosis","Toll-like Receptor Cascad
es","Apoptotic factor-mediated response","Trafficking and processing of endosomal TLR","Cytochrome c-mediated apoptotic response","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FAFM,Z-FA-FMK,ZFAFMK,197855-65-5,197855655,Z-Phe-DL-Ala-fluoromethylketone,ZPheDLAlafluoromethylketone,(DL-alanine)-mdl-201053,(DLalanine)mdl201053,Zfa-fmk,Zfafmk,"MDL 201053",Mdl-201053,Mdl201053,"Z
-Fa-fmk, (DL-a)-","ZFafmk, (DLa)",CHEMBL54797,SCHEMBL7301289,GTPL11257,HY-P0109A,HYP0109A,BCP10542,EX-A2188,EXA2188,2818AH,"MDL-201053, (DL-alanine)-","MDL201053, (DLalanine)",MDL201053,MFCD026,T6738}

> <pdid>
PD010326

> <targets>
{Cysteine protease,SARS-CoV}

> <classes>
{Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{6915837}

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
TSLDASIIWAMMQN (TFA salt)
M  END
> <name>
CCI_2022

> <id>
32855

> <plate>
HYCPK24642

> <well>
J10

> <supplier_cmpd_name>
Disitertide (TFA)

> <ctcr_id>
16248

> <supplier_cmpd_id>
HY-P0118A

> <smiles>
['TSLDASIIWAMMQN (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"P144 (TFA)",HY-P0118A,"Disitertide (TFA)","Disitertide (TFA)"}

> <pdid>
PD071828

> <targets>
{Apoptosis,PI3K,TGF-beta/Smad}

> <classes>
{Apoptosis,PI3K/Akt/mTOR,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 82 86  0  0  0  0            999 V2000
   -1.0397   -5.9678    0.0000 C   0  0
   -1.8484   -4.7045    0.0000 C   0  0
   -3.3468   -4.7736    0.0000 C   0  0
   -1.1591   -3.3713    0.0000 C   0  0
   -1.9739   -2.1012    0.0000 C   0  0
   -0.9127   -1.1673    0.0000 N   0  0
    0.0637   -2.1224    0.0000 C   0  0
   -0.4552   -2.9773    0.0000 O   0  0
    1.2947   -2.5257    0.0000 C   0  0
    1.2708   -4.0308    0.0000 C   0  0
    2.5571   -4.8041    0.0000 C   0  0
    2.5316   -6.3047    0.0000 C   0  0
    3.8172   -7.0775    0.0000 N   0  0
    2.7167   -1.8890    0.0000 N   0  0
    3.7780   -2.5894    0.0000 C   0  0
    3.4822   -4.0599    0.0000 O   0  0
    4.9029   -2.3771    0.0000 C   0  0
    6.4098   -1.5282    0.0000 N   0  0
    8.2139   -1.1673    0.0000 C   0  0
    9.1598   -2.3315    0.0000 O   0  0
    8.9567    0.5731    0.0000 C   0  0
   10.3363    0.9976    0.0000 C   0  0
   10.4212    2.5257    0.0000 C   0  0
    8.9992    3.0563    0.0000 C   0  0
    8.0229    1.8890    0.0000 N   0  0
    6.8343    1.5282    0.0000 C   0  0
    6.5437    0.0566    0.0000 O   0  0
    5.7943    2.3771    0.0000 C   0  0
    5.7912    3.8760    0.0000 C   0  0
    7.0889    4.6300    0.0000 C   0  0
    7.0879    6.1300    0.0000 C   0  0
    8.3864    6.8809    0.0000 C   0  0
    9.6860    6.1318    0.0000 C   0  0
    9.6870    4.6318    0.0000 C   0  0
    8.3885    3.8809    0.0000 C   0  0
    4.7543    1.5282    0.0000 N   0  0
    3.8629    2.5045    0.0000 C   0  0
    4.3398    3.9266    0.0000 O   0  0
    2.3771    2.2286    0.0000 C   0  0
    1.8108    3.6298    0.0000 C   0  0
    2.7346    4.8125    0.0000 C   0  0
    2.1734    6.2036    0.0000 C   0  0
    4.2200    4.6035    0.0000 C   0  0
    1.1461    1.5918    0.0000 N   0  0
    0.4882    2.7380    0.0000 C   0  0
    1.2398    4.0361    0.0000 O   0  0
   -1.1461    2.7380    0.0000 C   0  0
   -1.6802    4.1440    0.0000 C   0  0
   -3.1616    4.3850    0.0000 C   0  0
   -3.6944    5.7880    0.0000 C   0  0
   -5.1750    6.0289    0.0000 N   0  0
   -2.3771    1.6343    0.0000 N   0  0
   -3.6082    2.6106    0.0000 C   0  0
   -3.3970    3.5881    0.0000 O   0  0
   -5.1363    2.2286    0.0000 C   0  0
   -5.8367    0.7429    0.0000 N   0  0
   -7.7469    1.1886    0.0000 C   0  0
   -8.1847    2.6233    0.0000 O   0  0
   -8.5959    0.2759    0.0000 C   0  0
  -10.0180    0.2759    0.0000 C   0  0
  -10.6335   -1.1037    0.0000 C   0  0
   -9.4873   -2.1012    0.0000 C   0  0
   -8.1502   -1.4220    0.0000 N   0  0
   -7.5771   -2.1649    0.0000 C   0  0
   -8.4290   -3.3995    0.0000 O   0  0
   -6.1763   -2.5894    0.0000 C   0  0
   -5.8291   -4.0493    0.0000 C   0  0
   -6.9191   -5.0810    0.0000 C   0  0
   -6.5741   -6.5408    0.0000 C   0  0
   -7.6658   -7.5695    0.0000 C   0  0
   -9.1025   -7.1385    0.0000 C   0  0
   -9.4476   -5.6787    0.0000 C   0  0
   -8.3560   -4.6500    0.0000 C   0  0
   -5.0939   -1.5282    0.0000 N   0  0
   -3.5233   -2.5469    0.0000 C   0  0
   -3.7439   -4.0306    0.0000 O   0  0
   -6.0762    3.4002    0.0000 C   0  0
   -7.5590    3.1738    0.0000 C   0  0
   -5.5313    4.7978    0.0000 C   0  0
    5.0841   -3.8760    0.0000 C   0  0
    6.4617   -4.4695    0.0000 C   0  0
    3.8816   -4.7727    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 59  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 68  1  0
 66 74  1  0
 74 75  1  0
 75  5  1  0
 75 76  2  0
 55 77  1  0
 77 78  1  0
 77 79  1  0
 17 80  1  0
 80 81  1  0
 80 82  1  0
M  END
> <name>
CCI_2022

> <id>
32856

> <plate>
HYCPK24635

> <well>
D4

> <supplier_cmpd_name>
Gramicidin

> <ctcr_id>
5601

> <supplier_cmpd_id>
HY-P0163

> <smiles>
CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(NC(=O)C4CCCN4C(=O)C(Cc5ccccc5)NC1=O)C(C)C)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00095992-01,NCGC0009599201,Spectrum_000833,Spectrum000833,Spectrum-000833,"Spectrum 000833",Spectrum2_001076,Spectrum2001076,Spectrum2-001076,"Spectrum2 001076",Spectrum3_001749,Spectrum3001749,S
pectrum3-001749,"Spectrum3 001749",Spectrum4_000106,Spectrum4000106,Spectrum4-000106,"Spectrum4 000106",Spectrum5_001779,Spectrum5001779,Spectrum5-001779,"Spectrum5 001779",BSPBio_003458,BSPBio003458,
BSPBio-003458,"BSPBio 003458",KBioGR_000432,KBioGR000432,KBioGR-000432,"KBioGR 000432",KBioSS_001313,KBioSS001313,KBioSS-001313,"KBioSS 001313",SPECTRUM1500319,SPBio_001092,SPBio001092,SPBio-001092,"S
PBio 001092",KBio2_001313,KBio2001313,KBio2-001313,"KBio2 001313",KBio2_003881,KBio2003881,KBio2-003881,"KBio2 003881",KBio2_006449,KBio2006449,KBio2-006449,"KBio2 006449",KBio3_002678,KBio3002678,KBi
o3-002678,"KBio3 002678",HMS2091H19,Pharmakon1,1500319,GRAMICIDIN}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{3851247}

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
HKTDSFVGLM-NH2 (TFA salt)
M  END
> <name>
CCI_2022

> <id>
32857

> <plate>
HYCPK24637

> <well>
K4

> <supplier_cmpd_name>
Neurokinin A (TFA)

> <ctcr_id>
16233

> <supplier_cmpd_id>
HY-P0197A

> <smiles>
['HKTDSFVGLM-NH2 (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Substance K (TFA)","Neurokinin ± (TFA)","Neuromedin L (TFA)",HY-P0197A,"Neurokinin A (TFA)","Neurokinin A (TFA)"}

> <pdid>
PD071828

> <targets>
{Neurokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 37  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0  1  0  0  0
    7.7969   -1.5008    0.0000 C   0  0
    6.4967   -2.2490    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0  1  0  0  0
   11.6968    2.2508    0.0000 C   0  0
   10.3960    2.9994    0.0000 C   0  0
   10.3929    4.5002    0.0000 C   0  0
    9.0921    5.2488    0.0000 C   0  0
    9.0890    6.7488    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   12.9999   -1.5000    0.0000 O   0  0
   14.2999    0.7500    0.0000 N   0  0
   15.5999    0.0000    0.0000 C   0  0  1  0  0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4991    0.7496    0.0000 C   0  0
   18.1999   -1.5000    0.0000 C   0  0
   15.6030   -1.5008    0.0000 C   0  0
   16.9031   -2.2490    0.0000 O   0  0
   14.3052   -2.2531    0.0000 N   0  0
   23.2998    4.1231    0.0000 O   0  0
   23.2998    2.6231    0.0000 C   0  0
   22.0006    1.8735    0.0000 O   0  0
   24.5998    1.8731    0.0000 C   0  0
   25.8991    2.6227    0.0000 F   0  0
   25.8987    1.1229    0.0000 F   0  0
   24.5998    0.3731    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
CCI_2022

> <id>
32858

> <plate>
HYCPK24642

> <well>
H12

> <supplier_cmpd_name>
LSKL, Inhibitor of Thrombospondin (TSP-1) (TFA)

> <ctcr_id>
15413

> <supplier_cmpd_id>
HY-P0299A

> <smiles>
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P0299A,"LSKL, Inhibitor of Thrombospondin (TSP-1) (TFA)","LSKL, Inhibitor of Thrombospondin (TSP-1) (TFA)"}

> <pdid>
PD078448

> <targets>
{TGF-² Receptor}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
VKFGVGFKVMVF (TFA salt)
M  END
> <name>
CCI_2022

> <id>
32859

> <plate>
HYCPK24641

> <well>
A12

> <supplier_cmpd_name>
CALP2 (TFA)

> <ctcr_id>
16245

> <supplier_cmpd_id>
HY-P1076A

> <smiles>
['VKFGVGFKVMVF (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P1076A,"CALP2 (TFA)","CALP2 (TFA)"}

> <pdid>
PD071828

> <targets>
{Calcium Channel,Phosphodiesterase (PDE)}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 32  0  0  1  0            999 V2000
    5.1907   -4.5025    0.0000 C   0  0
    3.8930   -3.7502    0.0000 C   0  0  2  0  0  0
    2.5929   -4.4984    0.0000 N   0  0
    3.8961   -2.2494    0.0000 C   0  0
    2.5983   -1.4971    0.0000 O   0  0
    5.1969   -1.5008    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    1.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0  1  0  0  0
    9.0968    2.2508    0.0000 C   0  0
    7.7960    2.9994    0.0000 C   0  0
    7.7929    4.4994    0.0000 O   0  0
    6.9309    2.4979    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5992    0.0004    0.0000 O   0  0
   14.2999    2.2500    0.0000 O   0  0
   19.3999    1.8737    0.0000 O   0  0
   19.3999    0.3737    0.0000 C   0  0
   18.1006   -0.3759    0.0000 O   0  0
   20.6999   -0.3763    0.0000 C   0  0
   21.9991    0.3733    0.0000 F   0  0
   21.9988   -1.1265    0.0000 F   0  0
   20.6999   -1.8763    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
32860

> <plate>
HYCPK24638

> <well>
B7

> <supplier_cmpd_name>
Epitalon (TFA)

> <ctcr_id>
14806

> <supplier_cmpd_id>
HY-P1149A

> <smiles>
C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Epithalon (TFA)","Epithalamin (TFA)",HY-P1149A,"Epitalon (TFA)","Epitalon (TFA)"}

> <pdid>
PD070794

> <targets>
{Telomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 84 87  0  0  1  0            999 V2000
  -11.4027   18.4036    0.0000 C   0  0
   -9.9085   18.2724    0.0000 C   0  0
   -9.2737   16.9124    0.0000 C   0  0  2  0  0  0
  -10.1340   15.6837    0.0000 C   0  0
   -7.7786   16.7812    0.0000 C   0  0  2  0  0  0
   -6.9183   18.0100    0.0000 N   0  0
   -7.1438   15.4212    0.0000 C   0  0
   -8.0042   14.1925    0.0000 O   0  0
   -5.6488   15.2900    0.0000 N   0  0
   -5.0140   13.9301    0.0000 C   0  0  1  0  0  0
   -5.8743   12.7013    0.0000 C   0  0
   -3.5189   13.7988    0.0000 C   0  0
   -2.6586   15.0276    0.0000 O   0  0
   -2.8842   12.4389    0.0000 N   0  0
   -1.3891   12.3077    0.0000 C   0  0  1  0  0  0
   -0.5308   13.5389    0.0000 C   0  0
   -1.1671   14.8981    0.0000 C   0  0
   -0.3088   16.1294    0.0000 C   0  0
   -0.9451   17.4886    0.0000 N   0  0
   -0.0869   18.7198    0.0000 C   0  0
   -0.7228   20.0784    0.0000 N   0  0
    1.4077   18.5918    0.0000 N   0  0
   -0.7543   10.9477    0.0000 C   0  0
   -1.6146    9.7189    0.0000 O   0  0
    0.7408   10.8165    0.0000 N   0  0
    1.3755    9.4565    0.0000 C   0  0  1  0  0  0
    2.8706    9.3253    0.0000 C   0  0
    3.5054    7.9653    0.0000 C   0  0
    5.0005    7.8341    0.0000 C   0  0
    5.6352    6.4741    0.0000 N   0  0
    7.1303    6.3429    0.0000 C   0  0
    7.7647    4.9836    0.0000 N   0  0
    7.9906    7.5716    0.0000 N   0  0
    0.5173    8.2253    0.0000 C   0  0
   -0.4791    8.3106    0.0000 O   0  0
    1.1535    6.8660    0.0000 N   0  0
    0.2953    5.6348    0.0000 C   0  0  1  0  0  0
   -1.1999    5.7659    0.0000 C   0  0
   -1.8347    7.1259    0.0000 C   0  0
   -1.1013    8.4197    0.0000 C   0  0
   -2.1270    9.5143    0.0000 N   0  0
   -3.4849    8.8771    0.0000 C   0  0
   -3.2985    7.3887    0.0000 N   0  0
    0.9300    4.2747    0.0000 C   0  0
    0.0697    3.0460    0.0000 O   0  0
    2.4225    4.1437    0.0000 N   0  0
    3.4133    5.2699    0.0000 C   0  0
    4.7905    4.6756    0.0000 C   0  0
    4.6509    3.1822    0.0000 C   0  0
    3.1961    2.8735    0.0000 C   0  0  1  0  0  0
    2.5986    1.4967    0.0000 C   0  0
    3.1943    0.6935    0.0000 O   0  0
    1.1077    1.3247    0.0000 N   0  0
    0.5103   -0.0520    0.0000 C   0  0  1  0  0  0
    1.4067   -1.2557    0.0000 C   0  0
    2.8975   -1.0821    0.0000 C   0  0
    3.4950    0.2937    0.0000 C   0  0
    4.9853    0.4642    0.0000 C   0  0
    5.8781   -0.7412    0.0000 C   0  0
    7.3684   -0.5708    0.0000 O   0  0
    5.2805   -2.1171    0.0000 C   0  0
    3.7902   -2.2875    0.0000 C   0  0
   -0.9807   -0.2240    0.0000 C   0  0
   -1.8742    0.9808    0.0000 O   0  0
   -1.5781   -1.6008    0.0000 N   0  0
   -3.0691   -1.7727    0.0000 C   0  0  1  0  0  0
   -3.6665   -3.1495    0.0000 C   0  0
   -5.1574   -3.3215    0.0000 C   0  0
   -5.7566   -4.6967    0.0000 C   0  0
   -7.2470   -4.8655    0.0000 C   0  0
   -8.1385   -3.6591    0.0000 C   0  0
   -7.5394   -2.2839    0.0000 C   0  0
   -6.0490   -2.1151    0.0000 C   0  0
   -3.9655   -0.5691    0.0000 C   0  0
   -3.3713    0.8082    0.0000 O   0  0
   -5.4563   -0.7427    0.0000 N   0  0
   -6.3528    0.4610    0.0000 C   0  0  1  0  0  0
   -7.8435    0.2874    0.0000 C   0  0
   -8.7400    1.4911    0.0000 C   0  0
  -10.2299    1.3176    0.0000 C   0  0
   -8.1457    2.8683    0.0000 C   0  0
   -5.7610    1.8403    0.0000 C   0  0
   -6.6583    3.0423    0.0000 O   0  0
   -4.2714    2.0168    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 26 34  1  0
 34 35  2  0
 34 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 39  1  0
 37 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 46  1  0
 50 51  1  1
 51 52  2  0
 51 53  1  0
 54 53  1  1
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 56  1  0
 54 63  1  0
 63 64  2  0
 63 65  1  0
 66 65  1  1
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 68  1  0
 66 74  1  0
 74 75  2  0
 74 76  1  0
 77 76  1  1
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 77 82  1  0
 82 83  2  0
 82 84  1  0
M  END
> <name>
CCI_2022

> <id>
32861

> <plate>
HYCPK24637

> <well>
O4

> <supplier_cmpd_name>
Kinetensin

> <ctcr_id>
14771

> <supplier_cmpd_id>
HY-P1255

> <smiles>
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Kinetensin (human)",HY-P1255,Kinetensin,Kinetensin}

> <pdid>
PD079211

> <targets>
{Endogenous Metabolite,Neurotensin Receptor}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
FSLLRY-NH2 (TFA salt)
M  END
> <name>
CCI_2022

> <id>
32862

> <plate>
HYCPK24639

> <well>
J13

> <supplier_cmpd_name>
FSLLRY-NH2 (TFA)

> <ctcr_id>
16238

> <supplier_cmpd_id>
HY-P1260A

> <smiles>
['FSLLRY-NH2 (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P1260A,"FSLLRY-NH2 (TFA)","FSLLRY-NH2 (TFA)"}

> <pdid>
PD071828

> <targets>
{Protease-Activated Receptor (PAR)}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
{Myr}-KRMKVAKNAQ (TFA salt)
M  END
> <name>
CCI_2022

> <id>
32863

> <plate>
HYCPK24642

> <well>
F22

> <supplier_cmpd_name>
Pep2m, myristoylated (TFA)

> <ctcr_id>
16247

> <supplier_cmpd_id>
HY-P1399A

> <smiles>
['{Myr}-KRMKVAKNAQ (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Myr-Pep2m (TFA)",HY-P1399A,"Pep2m, myristoylated (TFA)","Pep2m, myristoylated (TFA)"}

> <pdid>
PD071828

> <targets>
{PKC}

> <classes>
{Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
Ac-LPSDDLEFWCHVMY-NH2 (TFA salt)
M  END
> <name>
CCI_2022

> <id>
32864

> <plate>
HYCPK24645

> <well>
J10

> <supplier_cmpd_name>
Fz7-21 (TFA)

> <ctcr_id>
16250

> <supplier_cmpd_id>
HY-P1454A

> <smiles>
['Ac-LPSDDLEFWCHVMY-NH2 (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ac-LPSDDLEFWCHVMY-NH2 (TFA)",HY-P1454A,"Fz7-21 (TFA)","Fz7-21 (TFA)"}

> <pdid>
PD071828

> <targets>
{Wnt}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 36  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0  1  0  0  0
    7.8030   -1.5008    0.0000 C   0  0  1  0  0  0
    6.5053   -2.2531    0.0000 C   0  0
    9.1038   -2.2494    0.0000 C   0  0
    9.1069   -3.7494    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   12.9999   -1.0000    0.0000 O   0  0
   14.2999    0.7500    0.0000 N   0  0
   15.5999    0.0000    0.0000 C   0  0  1  0  0  0
   15.5968   -1.5008    0.0000 C   0  0
   14.2960   -2.2494    0.0000 C   0  0
   14.2929   -3.7494    0.0000 C   0  0
   13.4308   -1.7479    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   18.1999    0.0000    0.0000 N   0  0
   19.4998    0.7500    0.0000 C   0  0  1  0  0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 S   0  0
   24.6991    0.7496    0.0000 C   0  0
   19.5029    2.2508    0.0000 C   0  0
   20.8030    2.9990    0.0000 O   0  0
   18.2052    3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <name>
CCI_2022

> <id>
32865

> <plate>
HYCPK24640

> <well>
P6

> <supplier_cmpd_name>
²-Amyloid (31-35)

> <ctcr_id>
15263

> <supplier_cmpd_id>
HY-P1517

> <smiles>
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P1517,"²-Amyloid (31-35)","²-Amyloid (31-35)"}

> <pdid>
PD099877

> <targets>
{Amyloid-²}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 74 74  0  0  1  0            999 V2000
   -3.6552    1.0512    0.0000 C   0  0
   -2.1552    1.0544    0.0000 C   0  0
   -1.4084    2.3552    0.0000 C   0  0
   -1.4013   -0.2433    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0  2  0  0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0  1  0  0  0
    2.5969   -6.0008    0.0000 C   0  0
    1.2961   -6.7494    0.0000 C   0  0
    1.2908   -8.2494    0.0000 C   0  0
   -0.0108   -8.9949    0.0000 C   0  0
   -1.3072   -8.2404    0.0000 C   0  0
   -1.3021   -6.7404    0.0000 C   0  0
   -0.0004   -5.9949    0.0000 C   0  0
    3.9000   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0  2  0  0  0
    7.4624   -2.5983    0.0000 C   0  0
    8.9397   -2.3337    0.0000 C   0  0
    9.4498   -0.9231    0.0000 N   0  0
    7.8000   -4.5000    0.0000 N   0  0
    9.1000   -3.7500    0.0000 C   0  0
   10.3989   -4.5002    0.0000 O   0  0
    9.1000   -2.2500    0.0000 C   0  0  2  0  0  0
   10.4000   -1.5000    0.0000 C   0  0
   10.4000    0.0000    0.0000 C   0  0
    9.1000    0.7500    0.0000 N   0  0
    9.1000    2.2500    0.0000 C   0  0
   10.3989    3.0002    0.0000 O   0  0
    7.8000    3.0000    0.0000 C   0  0  1  0  0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0  2  0  0  0
    4.6896    3.0886    0.0000 C   0  0
    3.2123    2.8240    0.0000 C   0  0
    2.7021    1.4134    0.0000 N   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0  2  0  0  0
    3.9013    2.2522    0.0000 C   0  0
    4.8691    1.1051    0.0000 C   0  0
    6.3457    1.3686    0.0000 N   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    6.8368    1.8490    0.0000 C   0  0  1  0  0  0
    7.3522    0.4403    0.0000 C   0  0
    5.3591    2.1065    0.0000 O   0  0
    7.7987   -1.5022    0.0000 N   0  0
    6.5000   -2.2545    0.0000 C   0  0
    6.5026   -3.7545    0.0000 O   0  0
    5.0215   -1.9969    0.0000 C   0  0  1  0  0  0
    5.0158   -0.4961    0.0000 C   0  0
    6.3115    0.2596    0.0000 O   0  0
    4.0584   -3.1480    0.0000 N   0  0
    2.5798   -2.8904    0.0000 C   0  0
    2.0644   -1.4818    0.0000 O   0  0
    1.2811   -3.6427    0.0000 C   0  0  1  0  0  0
   -0.0201   -2.8949    0.0000 N   0  0
   -1.3188   -3.6472    0.0000 C   0  0
   -2.6194   -2.8998    0.0000 O   0  0
   -1.3162   -5.1472    0.0000 C   0  0
    1.2807   -5.1435    0.0000 C   0  0  1  0  0  0
    2.5797   -5.8935    0.0000 C   0  0
   -0.0181   -5.8939    0.0000 O   0  0
   14.2000    0.0025    0.0000 C   0  0
   14.2000   -1.4975    0.0000 C   0  0
   12.9007   -2.2470    0.0000 O   0  0
   15.4993   -2.2470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
 49  5  1  0
 49 50  2  0
 33 51  1  0
 51 52  1  1
 51 53  1  0
 27 54  1  1
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  6
 58 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  6
 64 65  1  0
 65 66  2  0
 65 67  1  0
 63 68  1  0
 68 69  1  1
 68 70  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
M  END
> <name>
CCI_2022

> <id>
32866

> <plate>
HYCPK24635

> <well>
J22

> <supplier_cmpd_name>
SPR741 (acetate)

> <ctcr_id>
14379

> <supplier_cmpd_id>
HY-P1649B

> <smiles>
CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C)[C@@H](C)O.CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NAB741 (acetate)",HY-P1649B,"SPR741 (acetate)","SPR741 (acetate)"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 73 74  0  0  1  0            999 V2000
    7.7883   -3.0085    0.0000 C   0  0
    6.4895   -3.7590    0.0000 C   0  0
    6.4891   -5.2598    0.0000 C   0  0  2  0  0  0
    7.7882   -6.0098    0.0000 C   0  0
    5.1896   -6.0107    0.0000 C   0  0  2  0  0  0
    3.8914   -5.2577    0.0000 N   0  0
    2.5897   -6.0047    0.0000 C   0  0
    2.5861   -7.5047    0.0000 O   0  0
    1.2914   -5.2516    0.0000 C   0  0  2  0  0  0
   -0.0103   -5.9986    0.0000 C   0  0
   -1.3086   -5.2456    0.0000 C   0  0
   -2.6106   -5.9904    0.0000 C   0  0
   -3.9066   -5.2351    0.0000 C   0  0
   -3.9006   -3.7351    0.0000 C   0  0
   -5.1966   -2.9799    0.0000 O   0  0
   -2.5985   -2.9904    0.0000 C   0  0
   -1.3025   -3.7456    0.0000 C   0  0
    1.2979   -3.7507    0.0000 N   0  0
    2.6005   -3.0052    0.0000 C   0  0
    3.8965   -3.7604    0.0000 O   0  0
    2.6070   -1.5044    0.0000 C   0  0  1  0  0  0
    3.9096   -0.7588    0.0000 N   0  0
    5.2070   -1.5132    0.0000 C   0  0
    5.2019   -3.0132    0.0000 O   0  0
    6.5095   -0.7677    0.0000 C   0  0  2  0  0  0
    7.8070   -1.5221    0.0000 C   0  0
    9.1095   -0.7765    0.0000 C   0  0
   10.4069   -1.5310    0.0000 C   0  0
   11.7095   -0.7854    0.0000 N   0  0
   13.0069   -1.5398    0.0000 C   0  0
   14.3087   -0.7947    0.0000 N   0  0
   13.0018   -3.0398    0.0000 N   0  0
    6.5116    0.7332    0.0000 N   0  0
    5.2133    1.4862    0.0000 C   0  0
    3.9130    0.7383    0.0000 O   0  0
    5.2153    2.9870    0.0000 C   0  0
    3.9171    3.7400    0.0000 N   0  0
    3.9191    5.2400    0.0000 C   0  0
    1.3119   -0.7460    0.0000 C   0  0
    1.3201    0.7539    0.0000 C   0  0
    0.0085   -1.4885    0.0000 C   0  0
    5.1876   -7.5115    0.0000 C   0  0
    3.8873   -8.2593    0.0000 O   0  0
    6.4858   -8.2646    0.0000 N   0  0
    6.4837   -9.7654    0.0000 C   0  0  1  0  0  0
    7.7820  -10.5184    0.0000 C   0  0
    9.0837   -9.7714    0.0000 C   0  0
   10.4347  -10.3933    0.0000 C   0  0
   11.4391   -9.2791    0.0000 N   0  0
   10.6899   -7.9797    0.0000 C   0  0
    9.2225   -8.2907    0.0000 N   0  0
    5.1843  -10.5163    0.0000 C   0  0
    3.8852   -9.7663    0.0000 O   0  0
    5.1839  -12.0171    0.0000 N   0  0
    6.3989  -12.8748    0.0000 C   0  0
    5.9379  -14.3022    0.0000 C   0  0
    4.4379  -14.3048    0.0000 C   0  0
    3.9719  -12.8791    0.0000 C   0  0  1  0  0  0
    2.5508  -12.4048    0.0000 C   0  0
    2.2510  -10.9350    0.0000 O   0  0
    1.4269  -13.3994    0.0000 N   0  0
    0.0032  -12.9244    0.0000 C   0  0  2  0  0  0
   -0.2965  -11.4546    0.0000 C   0  0
   -1.1207  -13.9190    0.0000 C   0  0
   -2.5435  -13.4442    0.0000 O   0  0
   -0.8209  -15.3888    0.0000 O   0  0
   12.7905   -5.6318    0.0000 O   0  0
   12.7905   -7.1318    0.0000 C   0  0
   11.4912   -7.8814    0.0000 O   0  0
   14.0905   -7.8818    0.0000 C   0  0
   15.3897   -7.1322    0.0000 F   0  0
   15.3894   -8.6320    0.0000 F   0  0
   14.0905   -9.3818    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 21 39  1  0
 39 40  1  0
 39 41  1  0
  5 42  1  0
 42 43  2  0
 42 44  1  0
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 47  1  0
 45 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 54  1  0
 58 59  1  1
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  1
 62 64  1  0
 64 65  2  0
 64 66  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 70 72  1  0
 70 73  1  0
M  END
> <name>
CCI_2022

> <id>
32867

> <plate>
HYCPK24639

> <well>
J11

> <supplier_cmpd_name>
TRV-120027 (TFA)

> <ctcr_id>
15034

> <supplier_cmpd_id>
HY-P2141A

> <smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(=O)O.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P2141A,"TRV-120027 (TFA)","TRV-120027 (TFA)"}

> <pdid>
PD075941

> <targets>
{Angiotensin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 57 56  0  0  1  0            999 V2000
    8.4275   -9.3543    0.0000 C   0  0
    9.0380   -7.9841    0.0000 C   0  0
   10.5306   -7.8267    0.0000 C   0  0  2  0  0  0
   11.4123   -9.0403    0.0000 C   0  0
   11.1414   -6.4558    0.0000 C   0  0  2  0  0  0
   10.2567   -5.2435    0.0000 N   0  0
    8.7644   -5.4025    0.0000 C   0  0
    8.1567   -6.7739    0.0000 O   0  0
    7.8797   -4.1902    0.0000 C   0  0
    6.3873   -4.3492    0.0000 N   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 O   0  0
    4.0102   -3.2959    0.0000 C   0  0  2  0  0  0
    3.3994   -4.6668    0.0000 C   0  0
    1.9068   -4.8242    0.0000 C   0  0
    1.2963   -6.1943    0.0000 C   0  0
    1.3190   -4.0152    0.0000 C   0  0
    3.1255   -2.0835    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.2280   -3.1568    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0097   -3.2952    0.0000 N   0  0
   12.6338   -6.2968    0.0000 C   0  0
   13.2415   -4.9254    0.0000 O   0  0
   13.5185   -7.5092    0.0000 N   0  0
   15.0108   -7.3501    0.0000 C   0  0  1  0  0  0
   15.6185   -5.9787    0.0000 C   0  0
   15.8955   -8.5625    0.0000 C   0  0
   15.2878   -9.9339    0.0000 O   0  0
   17.3879   -8.4035    0.0000 N   0  0
   18.2726   -9.6158    0.0000 C   0  0
   19.7650   -9.4568    0.0000 C   0  0
   20.3727   -8.0854    0.0000 O   0  0
   20.6496  -10.6691    0.0000 N   0  0
   22.1420  -10.5101    0.0000 C   0  0  1  0  0  0
   23.0267  -11.7224    0.0000 C   0  0
   24.5191  -11.5634    0.0000 C   0  0
   25.4038  -12.7758    0.0000 C   0  0
   26.8953  -12.6168    0.0000 O   0  0
   24.7961  -14.1472    0.0000 N   0  0
   22.7529   -9.1392    0.0000 C   0  0
   24.2446   -8.9819    0.0000 O   0  0
   21.8712   -7.9257    0.0000 O   0  0
   30.6961   -4.5609    0.0000 O   0  0
   30.6961   -6.0609    0.0000 C   0  0
   29.3969   -6.8105    0.0000 O   0  0
   31.9961   -6.8109    0.0000 C   0  0
   33.2954   -6.0613    0.0000 F   0  0
   33.2950   -7.5611    0.0000 F   0  0
   31.9961   -8.3109    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 42 48  1  0
 48 49  2  0
 48 50  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
M  END
> <name>
CCI_2022

> <id>
32868

> <plate>
HYCPK24645

> <well>
B17

> <supplier_cmpd_name>
GPLGIAGQ (TFA)

> <ctcr_id>
15766

> <supplier_cmpd_id>
HY-P2213A

> <smiles>
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P2213A,"GPLGIAGQ (TFA)","GPLGIAGQ (TFA)"}

> <pdid>
PD158188

> <targets>
{Apoptosis,MMP}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 64 66  0  0  1  0            999 V2000
    6.1107   -1.7688    0.0000 C   0  0
    5.2289   -0.5552    0.0000 C   0  0
    5.8395    0.8149    0.0000 O   0  0
    3.7364   -0.7126    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0  1  0  0  0
    4.0102   -3.2959    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.3873   -4.3492    0.0000 C   0  0
    7.8797   -4.1902    0.0000 C   0  0
    8.7639   -5.4019    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -3.1202   -2.0921    0.0000 O   0  0
   -1.0157   -3.6164    0.0000 N   0  0
   -1.8953   -4.8324    0.0000 C   0  0  1  0  0  0
   -3.3879   -4.6751    0.0000 C   0  0
   -3.9985   -3.3050    0.0000 O   0  0
   -1.2829   -6.2026    0.0000 C   0  0
    0.2091   -6.3568    0.0000 O   0  0
   -2.1626   -7.4187    0.0000 N   0  0
   -1.5501   -8.7888    0.0000 C   0  0  1  0  0  0
   -0.0569   -8.9400    0.0000 C   0  0
    0.8209   -7.7237    0.0000 O   0  0
   -2.4298  -10.0049    0.0000 C   0  0
   -3.9218   -9.8507    0.0000 O   0  0
   -1.8173  -11.3751    0.0000 N   0  0
   -0.3580  -11.6619    0.0000 C   0  0
   -0.1960  -13.1531    0.0000 C   0  0
   -1.5642  -13.7680    0.0000 C   0  0
   -2.5717  -12.6568    0.0000 C   0  0  1  0  0  0
   -4.0627  -12.8041    0.0000 C   0  0
   -4.6810  -14.1707    0.0000 O   0  0
   -4.9379  -11.5849    0.0000 N   0  0
   -4.4507  -10.1797    0.0000 C   0  0
   -5.6575   -9.2887    0.0000 C   0  0
   -6.8777  -10.1610    0.0000 C   0  0
   -6.4252  -11.5911    0.0000 C   0  0  1  0  0  0
   -7.3033  -12.8050    0.0000 C   0  0
   -8.7953  -12.6509    0.0000 O   0  0
   -6.6908  -14.1752    0.0000 N   0  0
   -7.5704  -15.3912    0.0000 C   0  0  1  0  0  0
   -9.0630  -15.2340    0.0000 C   0  0
   -9.6739  -13.8631    0.0000 C   0  0
  -11.1665  -13.7058    0.0000 C   0  0
  -11.7771  -12.3358    0.0000 O   0  0
  -12.0481  -14.9194    0.0000 O   0  0
   -6.9579  -16.7614    0.0000 C   0  0
   -5.4659  -16.9155    0.0000 O   0  0
   -7.8375  -17.9774    0.0000 N   0  0
   -7.2251  -19.3476    0.0000 C   0  0  1  0  0  0
   -8.1047  -20.5637    0.0000 C   0  0
   -7.4922  -21.9338    0.0000 C   0  0
   -8.3718  -23.1499    0.0000 C   0  0
   -7.7597  -24.5193    0.0000 O   0  0
   -9.8638  -22.9958    0.0000 N   0  0
   -5.7325  -19.5049    0.0000 C   0  0
   -5.1219  -20.8750    0.0000 O   0  0
   -4.8509  -18.2913    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  6
 18 19  2  0
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 36 37  1  1
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 43 44  1  6
 44 45  2  0
 44 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  1  0
 53 54  2  0
 53 55  1  0
 56 55  1  6
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 56 62  1  0
 62 63  2  0
 62 64  1  0
M  END
> <name>
CCI_2022

> <id>
32869

> <plate>
HYCPK24633

> <well>
E12

> <supplier_cmpd_name>
Angstrom6

> <ctcr_id>
13930

> <supplier_cmpd_id>
HY-P2230

> <smiles>
CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"A6 Peptide",HY-P2230,Angstrom6,Angstrom6}

> <pdid>
PD158190

> <targets>
{PAI-1}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
ACESPLKRQCGGGS (TFA salt)
M  END
> <name>
CCI_2022

> <id>
32870

> <plate>
HYCPK24642

> <well>
O14

> <supplier_cmpd_name>
pm26TGF-²1 peptide (TFA)

> <ctcr_id>
16249

> <supplier_cmpd_id>
HY-P2294A

> <smiles>
['ACESPLKRQCGGGS (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P2294A,"pm26TGF-²1 peptide (TFA)","pm26TGF-²1 peptide (TFA)"}

> <pdid>
PD071828

> <targets>
{TGF-² Receptor}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -1.9873  -13.1122    0.0000 C   0  0
   -2.4346  -11.6804    0.0000 C   0  0
   -1.4185  -10.5759    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 O   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.5175   -4.4367    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11  9  1  6
 11 12  1  0
 12 13  1  1
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 16  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 11  1  0
 33 15  1  0
 33 34  1  6
M  END
> <name>
CCI_2022

> <id>
32871

> <plate>
HYCPK24635

> <well>
J6

> <supplier_cmpd_name>
Diflucortolone valerate

> <ctcr_id>
14381

> <supplier_cmpd_id>
HY-U00058

> <smiles>
CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00058,"Diflucortolone valerate","Diflucortolone valerate"}

> <pdid>
PD013992

> <targets>
{Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    8.9610   -0.7534    0.0000 Cl  0  0
    1.2916   -5.2495    0.0000 C   0  0
    1.2948   -3.7495    0.0000 N   0  0
   -0.0028   -2.9971    0.0000 C   0  0
    2.5957   -3.0011    0.0000 C   0  0
    2.5990   -1.5003    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7504    0.0000 C   0  0
    3.9010    0.7496    0.0000 O   0  0
    3.8617   -2.2295    0.0000 C   0  0
    5.1601   -2.9806    0.0000 C   0  0
    6.4597   -2.2317    0.0000 C   0  0
    6.4610   -0.7317    0.0000 C   0  0
    5.1626    0.0194    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 10 21  1  0
 21 22  2  0
 22  7  1  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
M  END
> <name>
CCI_2022

> <id>
32872

> <plate>
HYCPK24637

> <well>
G12

> <supplier_cmpd_name>
Ansofaxine hydrochloride

> <ctcr_id>
14684

> <supplier_cmpd_id>
HY-U00096

> <smiles>
Cl.CN(C)CC(c1ccc(OC(=O)c2ccc(C)cc2)cc1)C3(O)CCCCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY03005,LPM570065,HY-U00096,"Ansofaxine hydrochloride","Ansofaxine hydrochloride"}

> <pdid>
PD122255

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    2.5944   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    5.1925   -1.5070    0.0000 O   0  0
    6.4915   -3.7571    0.0000 N   0  0
    7.7906   -3.0071    0.0000 C   0  0
    9.0896   -3.7571    0.0000 C   0  0
    9.0895   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  2  0
 17 18  1  0
 18  6  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 21  1  0
 26 27  2  3
 27  2  1  0
M  END
> <name>
CCI_2022

> <id>
32873

> <plate>
HYCPK24637

> <well>
I20

> <supplier_cmpd_name>
Lusaperidone

> <ctcr_id>
14710

> <supplier_cmpd_id>
HY-U00117

> <smiles>
CC1=C(CCN2CCc3oc4ccccc4c3C2)C(=O)N5C=CC=CC5=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R107474,HY-U00117,Lusaperidone,Lusaperidone}

> <pdid>
PD100063

> <targets>
{Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    1.0255   -3.6140    0.0000 O   0  5
    1.6332   -2.2426    0.0000 N   0  3
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -3.7332   -0.7122    0.0000 O   0  0
   -4.0102   -3.2959    0.0000 N   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -4.8958   -4.5089    0.0000 F   0  0
   -5.7796   -5.7206    0.0000 F   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.7638   -5.4019    0.0000 F   0  0
   -9.3711   -4.0306    0.0000 F   0  0
   -8.4873   -2.8188    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
32874

> <plate>
HYCPK24635

> <well>
L6

> <supplier_cmpd_name>
EF-5

> <ctcr_id>
14403

> <supplier_cmpd_id>
HY-U00118

> <smiles>
[O-][N+](=O)c1nccn1CC(=O)NCC(F)(F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00118,EF-5,EF-5}

> <pdid>
PD100061

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    4.2790   -3.9819    0.0000 Cl  0  0
   -4.5519   -9.7424    0.0000 C   0  0
   -3.3935   -8.7894    0.0000 N   0  0
   -1.9891   -9.3166    0.0000 C   0  0
   -3.6387   -7.3088    0.0000 C   0  0
   -2.4797   -6.3553    0.0000 C   0  0
   -2.7250   -4.8746    0.0000 O   0  0
   -1.5659   -3.9212    0.0000 C   0  0
   -1.8112   -2.4405    0.0000 C   0  0
   -3.2155   -1.9134    0.0000 O   0  0
   -0.6522   -1.4871    0.0000 N   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 20 12  1  0
 16 21  1  0
 21 12  1  0
M  END
> <name>
CCI_2022

> <id>
32875

> <plate>
HYCPK24635

> <well>
J14

> <supplier_cmpd_name>
Tromantadine (hydrochloride)

> <ctcr_id>
14372

> <supplier_cmpd_id>
HY-U00124B

> <smiles>
Cl.CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00124B,"Tromantadine (hydrochloride)","Tromantadine (hydrochloride)"}

> <pdid>
PD073368

> <targets>
{HSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
  -10.0550   -4.0254    0.0000 C   0  0
   -9.7053   -5.4840    0.0000 C   0  0
  -10.7937   -6.5162    0.0000 C   0  0
  -10.4441   -7.9749    0.0000 C   0  0
   -9.0060   -8.4014    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -6.4777   -7.7931    0.0000 N   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -5.7423   -5.3008    0.0000 O   0  0
   -3.9504   -7.1827    0.0000 N   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -8.2672   -5.9106    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 17  1  0
 26 20  1  0
  6 27  2  0
 27  2  1  0
M  END
> <name>
CCI_2022

> <id>
32876

> <plate>
HYCPK24640

> <well>
I12

> <supplier_cmpd_name>
GDP366

> <ctcr_id>
15191

> <supplier_cmpd_id>
HY-U00177

> <smiles>
Cc1cccc(NC(=O)Nc2ccc(cc2)c3csc4ncnc(N)c34)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00177,GDP366,GDP366}

> <pdid>
PD117538

> <targets>
{Survivin}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7912    3.0068    0.0000 S   0  0
    9.0907    3.7560    0.0000 O   0  0
    7.7908    1.5068    0.0000 O   0  0
    9.0899    2.2562    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -3.4388   -7.6426    0.0000 O   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.4658   -8.0439    0.0000 F   0  0
   -0.1183   -5.4691    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  4  1  0
 21 22  1  0
 22  2  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
M  END
> <name>
CCI_2022

> <id>
32877

> <plate>
HYCPK24643

> <well>
D18

> <supplier_cmpd_name>
BF738735

> <ctcr_id>
15523

> <supplier_cmpd_id>
HY-U00426

> <smiles>
Cc1nc2c(NCc3cccc(c3)S(=O)(=O)C)nccn2c1c4ccc(O)c(F)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00426,BF738735,BF738735}

> <pdid>
PD099562

> <targets>
{PI4K,Reverse Transcriptase}

> <classes>
{Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    1.2833   -6.2019    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -2.9472    2.3279    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
 12 13  2  0
M  END
> <name>
CCI_2022

> <id>
32878

> <plate>
HYCPK24639

> <well>
D11

> <supplier_cmpd_name>
CCG 203769

> <ctcr_id>
14974

> <supplier_cmpd_id>
HY-U00431

> <smiles>
CCCCN1C(=O)SN(CC)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00431,"CCG 203769","CCG 203769"}

> <pdid>
PD047149

> <targets>
{RGS Protein}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 C   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -2.9401   -8.7469    0.0000 C   0  0
   -4.4325   -8.5879    0.0000 C   0  0
   -5.3185   -9.7983    0.0000 C   0  0
   -6.8097   -9.6363    0.0000 C   0  0
   -7.4151   -8.2639    0.0000 C   0  0
   -6.5292   -7.0534    0.0000 C   0  0
   -5.0379   -7.2154    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
    0.3247   -8.7502    0.0000 O   0  0
   -0.0934   -6.1100    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 12  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
CCI_2022

> <id>
32879

> <plate>
HYCPK24643

> <well>
N14

> <supplier_cmpd_name>
3BDO

> <ctcr_id>
15598

> <supplier_cmpd_id>
HY-U00434

> <smiles>
[O-][N+](=O)c1ccccc1OCC2CC(Cc3ccccc3)C(=O)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00434,3BDO,3BDO}

> <pdid>
PD078299

> <targets>
{Apoptosis,Autophagy,mTOR}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7318   -2.4992    0.0000 Cl  0  0
    0.9513   -6.4982    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 N   0  0
    6.4999    0.7389    0.0000 C   0  0
    7.8011    1.4852    0.0000 O   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.4571   -1.9135    0.0000 C   0  0
    8.9355   -1.6596    0.0000 C   0  0
    9.8946   -2.8130    0.0000 C   0  0
    9.3753   -4.2202    0.0000 C   0  0
    7.8969   -4.4741    0.0000 N   0  0
    6.9379   -3.3208    0.0000 C   0  0
   10.3348   -5.3741    0.0000 N   0  0
   11.8137   -5.1227    0.0000 C   0  0
   12.7709   -6.2775    0.0000 C   0  0
   12.2494   -7.6839    0.0000 N   0  0
   10.7707   -7.9355    0.0000 C   0  0
    9.8134   -6.7806    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  7 28  1  0
 28  3  1  0
M  END
> <name>
CCI_2022

> <id>
32880

> <plate>
HYCPK24639

> <well>
I6

> <supplier_cmpd_name>
Protein kinase inhibitors 1 hydrochloride

> <ctcr_id>
16071

> <supplier_cmpd_id>
HY-U00439A

> <smiles>
Cl.O=C1NC(=O)\C(=C/C2=CNC(=O)C(=C2)c3ccc(nc3)N4CCNCC4)\S1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(E)-5-((2-Oxo-6'-(piperazin-1-yl)-1,2-dihydro-[3,3'-bipyridin]-5-yl)methylene)thiazolidine-2,4-dione hydrochloride",HY-U00439A,"Protein kinase inhibitors 1 hydrochloride","Protein kinase inhibitors 
1 hydrochloride"}

> <pdid>
PD039950

> <targets>
{DYRK}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0008    0.0000 C   0  0
   -2.5981    4.5008    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16 17  1  0
 17  5  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
32881

> <plate>
HYCPK24645

> <well>
B11

> <supplier_cmpd_name>
CTX1

> <ctcr_id>
15763

> <supplier_cmpd_id>
HY-U00442

> <smiles>
Nc1ccc2c(C#N)c3ccc(N)cc3nc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00442,CTX1,CTX1}

> <pdid>
PD099543

> <targets>
{E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    7.8005   -0.0022    0.0000 C   0  0
    6.5004   -0.7504    0.0000 C   0  0
    6.4973   -2.2512    0.0000 C   0  0
    7.7964   -3.0012    0.0000 C   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4943   -6.7521    0.0000 C   0  0
    7.7920   -7.5043    0.0000 O   0  0
    5.1934   -7.5006    0.0000 N   0  0
    5.1903   -9.0014    0.0000 C   0  0
    3.8913   -9.7515    0.0000 C   0  0
    3.8913  -11.2515    0.0000 C   0  0
    2.5930  -12.0046    0.0000 C   0  0
    2.5951  -13.5054    0.0000 N   0  0
    1.2987  -14.2599    0.0000 C   0  0
    1.3039  -15.7599    0.0000 C   0  0
    2.6055  -16.5055    0.0000 N   0  0
    2.6106  -18.0055    0.0000 C   0  0
    3.9019  -15.7510    0.0000 C   0  0
    3.8968  -14.2510    0.0000 C   0  0
    5.1903  -12.0015    0.0000 C   0  0
    6.4894  -11.2516    0.0000 C   0  0
    6.4894   -9.7516    0.0000 C   0  0
    7.7891  -12.0020    0.0000 C   0  0
    7.7900  -13.5020    0.0000 F   0  0
    9.0879  -11.2516    0.0000 F   0  0
    9.0885  -12.7514    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 11  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 27  1  0
 25 34  2  0
 34 35  1  0
 35 36  2  0
 36 23  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
CCI_2022

> <id>
32882

> <plate>
HYCPK24639

> <well>
I16

> <supplier_cmpd_name>
DDR1-IN-2

> <ctcr_id>
15030

> <supplier_cmpd_id>
HY-U00444

> <smiles>
CCc1ccc(cc1C#Cc2cnc3ccnn3c2)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00444,DDR1-IN-2,DDR1-IN-2}

> <pdid>
PD084619

> <targets>
{Discoidin Domain Receptor}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  5  1  0
M  END
> <name>
CCI_2022

> <id>
32883

> <plate>
HYCPK24638

> <well>
L20

> <supplier_cmpd_name>
PK11000

> <ctcr_id>
13473

> <supplier_cmpd_id>
HY-U00447

> <smiles>
O=S(C)(=O)c1nc(C(=O)O)c(Cl)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{38275-34-2,38275342,"5-chloro-2-(methylsulfonyl)pyrimidine-4-carboxylic acid","5chloro2(methylsulfonyl)pyrimidine4carboxylic acid",PK11000,"5-chloro-2-(methylsulfonyl)-4-Pyrimidinecarboxylic acid","5
chloro2(methylsulfonyl)4Pyrimidinecarboxylic acid",MFCD00507244,"5-chloro-2-methanesulfonylpyrimidine-4-carboxylic acid","5chloro2methanesulfonylpyrimidine4carboxylic acid",5-chloro-2-methylsulfonylpy
rimidine-4-car,5chloro2methylsulfonylpyrimidine4car,T4459,PK11007}

> <pdid>
PD087815

> <targets>
{p53/MDM2,DNA Alkylator/Crosslinker,MDM-2/p53}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{1241459}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -1.2990   -6.7517    0.0000 C   0  0
   -1.2990   -8.2525    0.0000 C   0  0
   -2.5980   -9.0025    0.0000 C   0  0
   -2.5980  -10.5025    0.0000 C   0  0
   -1.2990  -11.2525    0.0000 C   0  0
    0.0001  -10.5025    0.0000 C   0  0
    0.0000   -9.0025    0.0000 C   0  0
   -1.2959  -12.7533    0.0000 C   0  0
    0.0042  -13.5015    0.0000 O   0  0
   -2.5936  -13.5056    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 19 14  1  0
 17 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
32884

> <plate>
HYCPK24641

> <well>
P5

> <supplier_cmpd_name>
AGN 193109

> <ctcr_id>
15357

> <supplier_cmpd_id>
HY-U00449

> <smiles>
Cc1ccc(cc1)C2=CCC(C)(C)c3ccc(cc23)C#Cc4ccc(cc4)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00449,"AGN 193109","AGN 193109"}

> <pdid>
PD015537

> <targets>
{Autophagy,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -3.0273   10.3862    0.0000 C   0  0
   -2.2727    9.0898    0.0000 C   0  0
   -0.7727    9.0951    0.0000 C   0  0
   -0.0181    7.7987    0.0000 C   0  0
   -0.7635    6.4969    0.0000 C   0  0
   -0.0111    5.1983    0.0000 C   0  0
   -0.7588    3.8970    0.0000 N   0  0
   -0.0064    2.5983    0.0000 C   0  0
    1.4936    2.6010    0.0000 O   0  0
   -0.7540    1.2970    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0  1  0  0  0
   -3.8909    1.2065    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -6.5313   -1.6406    0.0000 C   0  0
   -6.3680   -3.1326    0.0000 C   0  0
   -7.5759   -4.0220    0.0000 C   0  0
   -7.4097   -5.5127    0.0000 C   0  0
   -6.0355   -6.1142    0.0000 C   0  0
   -5.8693   -7.6049    0.0000 Cl  0  0
   -4.8276   -5.2248    0.0000 C   0  0
   -3.4534   -5.8262    0.0000 Cl  0  0
   -4.9938   -3.7341    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -2.2635    6.4917    0.0000 C   0  0
   -3.0181    7.7881    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
 17 27  1  0
 27 14  1  0
 14 28  1  0
 28 10  1  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
M  END
> <name>
CCI_2022

> <id>
32885

> <plate>
HYCPK24638

> <well>
J9

> <supplier_cmpd_name>
GSK2850163

> <ctcr_id>
14871

> <supplier_cmpd_id>
HY-U00459

> <smiles>
Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00459,GSK2850163,GSK2850163}

> <pdid>
PD099529

> <targets>
{IRE1}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 O   0  0
   -3.8995    3.7516    0.0000 N   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -2.6017    6.0029    0.0000 O   0  0
   -5.2002    6.0029    0.0000 O   0  0
   -5.2012    7.5037    0.0000 C   0  0
   -6.5002    8.2537    0.0000 C   0  0
   -5.2014    9.0037    0.0000 C   0  0
   -3.9024    8.2541    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
32886

> <plate>
HYCPK24635

> <well>
L9

> <supplier_cmpd_name>
N-Boc-O-tosyl hydroxylamine

> <ctcr_id>
14405

> <supplier_cmpd_id>
HY-W000438

> <smiles>
Cc1ccc(cc1)S(=O)(=O)ONC(=O)OC(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W000438,"N-Boc-O-tosyl hydroxylamine","N-Boc-O-tosyl hydroxylamine"}

> <pdid>
PD124925

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2636   -2.2496    0.0000 C   0  0
   -2.5801    0.0303    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 O   0  0  0  0  0  1
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10  2  1  0
 10 11  1  0
M  END
> <name>
CCI_2022

> <id>
32887

> <plate>
HYCPK24643

> <well>
I4

> <supplier_cmpd_name>
Tempo

> <ctcr_id>
15558

> <supplier_cmpd_id>
HY-W001187

> <smiles>
CC1(C)CCCC(C)(C)N1[O]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W001187,Tempo,Tempo}

> <pdid>
PD158226

> <targets>
{DNA/RNA Synthesis,Mitochondrial Metabolism,Reactive Oxygen Species}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    1.2990   -0.7500    0.0000 Mn  0  1
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  5
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 N   0  0
    3.7830   -0.2246    0.0000 C   0  0
    3.4574    1.2396    0.0000 C   0  0
    4.5627    2.2537    0.0000 C   0  0
    4.2371    3.7180    0.0000 C   0  0
    2.8062    4.1681    0.0000 C   0  0
    1.7009    3.1540    0.0000 C   0  0
    2.0265    1.6898    0.0000 C   0  0
    0.9213    0.6757    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22  2  1  0
M  CHG  4   1  -1   2   3  11  -1  22  -1
M  END
> <name>
CCI_2022

> <id>
32888

> <plate>
HYCPK24635

> <well>
D11

> <supplier_cmpd_name>
Manganese(salen) chloride

> <ctcr_id>
14296

> <supplier_cmpd_id>
HY-W001583

> <smiles>
[Cl-][Mn+3]123[N](=Cc4ccccc4[O-]1)CC[N]2=Cc5ccccc5[O-]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EUK-8,HY-W001583,"Manganese(salen) chloride","Manganese(salen) chloride"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2641    2.2299    0.0000 C   0  0
    0.0523    2.9490    0.0000 C   0  0
    0.0877    4.4486    0.0000 C   0  0
   -1.1933    5.2290    0.0000 C   0  0
   -2.5097    4.5099    0.0000 C   0  0
   -2.5451    3.0103    0.0000 C   0  0
   -2.5636   -0.0202    0.0000 C   0  0
   -2.5283   -1.5198    0.0000 C   0  0
   -3.8094   -2.3001    0.0000 C   0  0
   -5.1257   -1.5808    0.0000 C   0  0
   -5.1609   -0.0813    0.0000 C   0  0
   -3.8799    0.6990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
CCI_2022

> <id>
32889

> <plate>
HYCPK24635

> <well>
J11

> <supplier_cmpd_name>
Budipine

> <ctcr_id>
14369

> <supplier_cmpd_id>
HY-W001601

> <smiles>
CC(C)(C)N1CCC(CC1)(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W001601,Budipine,Budipine}

> <pdid>
PD073086

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
M  END
> <name>
CCI_2022

> <id>
32890

> <plate>
HYCPK24633

> <well>
C14

> <supplier_cmpd_name>
Pyrrole-2-carboxylic acid

> <ctcr_id>
12186

> <supplier_cmpd_id>
HY-W001963

> <smiles>
OC(=O)C1=CC=CN1

> <pd_targets>
{DAO}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Glyoxylate metabolism and glycine degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"YRROLE2CARBOXYLIC ACI","PYRROLE-2-CARBOXYLIC ACID","PYRROLE2CARBOXYLIC ACID",634-97-9,634979,"1H-Pyrrole-2-carboxylic acid","1HPyrrole2carboxylic acid",Minaline,"2-Pyrrolecarboxylic acid","2Pyrrolec
arboxylic acid",Minalin,Pyrrole-2-carboxylicacid,Pyrrole2carboxylicacid,Pyrrole-2-carboxylate,Pyrrole2carboxylate,"1H-Pyrrolecarboxylic acid","1HPyrrolecarboxylic acid",MFCD00005219,"Pyrrole 2-carboxy
late","Pyrrole 2carboxylate",Py,T4716,"Pyrrole-2-carboxylic acid"}

> <pdid>
PD059932

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{12473}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10  2  1  0
M  END
> <name>
CCI_2022

> <id>
32891

> <plate>
HYCPK24633

> <well>
C12

> <supplier_cmpd_name>
3,5-Dimethylbenzaldehyde

> <ctcr_id>
13912

> <supplier_cmpd_id>
HY-W002343

> <smiles>
Cc1cc(C)cc(C=O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W002343,"3,5-Dimethylbenzaldehyde","3,5-Dimethylbenzaldehyde"}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
CCI_2022

> <id>
32892

> <plate>
HYCPK24638

> <well>
J13

> <supplier_cmpd_name>
O6-Benzylguanine

> <ctcr_id>
14865

> <supplier_cmpd_id>
HY-W002585

> <smiles>
Nc1nc(OCc2ccccc2)c3[nH]cnc3n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W002585,O6-Benzylguanine,O6-Benzylguanine}

> <pdid>
PD002793

> <targets>
{Apoptosis,DNA/RNA Synthesis}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
32893

> <plate>
HYCPK24633

> <well>
C6

> <supplier_cmpd_name>
2-Amino-5-phenylpyridine

> <ctcr_id>
13919

> <supplier_cmpd_id>
HY-W002820

> <smiles>
Nc1ccc(cn1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W002820,2-Amino-5-phenylpyridine,2-Amino-5-phenylpyridine}

> <pdid>
PD158233

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1047    0.0031    0.0000 S   0  0
    5.8532    1.3040    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1041    2.6062    0.0000 C   0  0
    9.6041    2.6062    0.0000 C   0  0
   10.3541    1.3072    0.0000 C   0  0
    9.6042    0.0082    0.0000 C   0  0
    8.1042    0.0081    0.0000 N   0  0
   10.3571    3.9045    0.0000 O   0  0
   11.8579    3.9024    0.0000 C   0  0
   12.6110    5.2006    0.0000 C   0  0
   14.1118    5.1986    0.0000 C   0  0
   14.8648    6.4968    0.0000 O   0  0
   16.3648    6.4948    0.0000 C   0  0
    7.3541    3.9052    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
M  END
> <name>
CCI_2022

> <id>
32894

> <plate>
HYCPK24644

> <well>
M8

> <supplier_cmpd_name>
Rabeprazole Sulfide

> <ctcr_id>
11105

> <supplier_cmpd_id>
HY-W003467

> <smiles>
c1(nc2c([nH]1)cccc2)SCc1c(c(ccn1)OCCCOC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{117977-21-6,117977216,"Rabeprazole thioether","Rabeprazole Sulfide","Rabeprazole Related CoMpound E",UNII-304S7E320P,UNII304S7E320P,2-(((4-(3-Methoxypropoxy)-3-methyl-2-pyridyl)methyl)thio)benzimidaz
ole,2(((4(3Methoxypropoxy)3methyl2pyridyl)methyl)thio)benzimidazole,2-((4-(3-Methoxypropoxy)-3-methylpyridine-2-y,2((4(3Methoxypropoxy)3methylpyridine2y,T1734,"Rabeprazole Related Compound E"}

> <pdid>
PD055906

> <targets>
{Proton pump,Bacterial,Proton Pump}

> <classes>
{Membrane transporter/Ion channel,Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{9949996}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    1.8949   -4.8318    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6290   -2.2456    0.0000 C   0  0  1  0  0  0
   -1.0166   -3.6149    0.0000 O   0  0
   -3.1219   -2.0917    0.0000 C   0  0
   -4.0020   -3.3064    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  1
 10  4  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
32895

> <plate>
HYCPK24633

> <well>
C4

> <supplier_cmpd_name>
3-O-Ethyl-L-ascorbic acid

> <ctcr_id>
13917

> <supplier_cmpd_id>
HY-W003607

> <smiles>
CCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W003607,"3-O-Ethyl-L-ascorbic acid","3-O-Ethyl-L-ascorbic acid"}

> <pdid>
PD150806

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
M  END
> <name>
CCI_2022

> <id>
32896

> <plate>
HYCPK24644

> <well>
J22

> <supplier_cmpd_name>
4-Methoxyphenethyl alcohol

> <ctcr_id>
15693

> <supplier_cmpd_id>
HY-W004056

> <smiles>
COc1ccc(CCO)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W004056,"4-Methoxyphenethyl alcohol","4-Methoxyphenethyl alcohol"}

> <pdid>

> <targets>
{Bacterial,DNA/RNA Synthesis}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
CCI_2022

> <id>
32897

> <plate>
HYCPK24633

> <well>
A22

> <supplier_cmpd_name>
Arachidic acid

> <ctcr_id>
13330

> <supplier_cmpd_id>
HY-W004260

> <smiles>
CCCCCCCCCCCCCCCCCCCC(O)=O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"RACHIDIC ACI","Arachidic acid","Icosanoic acid","EICOSANOIC ACID",506-30-9,506309,"Arachic acid","n-Eicosanoic acid","nEicosanoic acid","Arachidinic acid",eicosanoate,UNII-PQB8MJD4RB,UNIIPQB8MJD4RB,
"Elcosanoic Acid",MFCD00002755,"NSC 93983",CHEBI:28822,"EICOSANO1C ACID",C20:0,PQB8MJD4RB,n-eic,neic}

> <pdid>
PD156167

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10467}

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 O   0  0
   12.9999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
32898

> <plate>
HYCPK24646

> <well>
B12

> <supplier_cmpd_name>
Undecanoic acid

> <ctcr_id>
16217

> <supplier_cmpd_id>
HY-W004282

> <smiles>
CCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Undecanoate,"Hendecanoic acid",HY-W004282,"Undecanoic acid","Undecanoic acid"}

> <pdid>
PD156167

> <targets>
{Endogenous Metabolite,Fungal}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   15.5999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 O   0  0
   18.1991    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
32899

> <plate>
HYCPK24640

> <well>
H5

> <supplier_cmpd_name>
Methyl tridecanoate

> <ctcr_id>
16091

> <supplier_cmpd_id>
HY-W004287

> <smiles>
CCCCCCCCCCCCC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W004287,"Methyl tridecanoate","Methyl tridecanoate"}

> <pdid>
PD143530

> <targets>
{AChE,Amyloid-²}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9998    0.0000    0.0000 O   0  0
   27.2991    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
CCI_2022

> <id>
32900

> <plate>
HYCPK24633

> <well>
A20

> <supplier_cmpd_name>
Methyl arachidate

> <ctcr_id>
15948

> <supplier_cmpd_id>
HY-W004291

> <smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl eicosanoate",HY-W004291,"Methyl arachidate","Methyl arachidate"}

> <pdid>
PD143530

> <targets>
{Aminopeptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END
> <name>
CCI_2022

> <id>
32901

> <plate>
HYCPK24633

> <well>
C5

> <supplier_cmpd_name>
Octadecanal

> <ctcr_id>
13918

> <supplier_cmpd_id>
HY-W004307

> <smiles>
CCCCCCCCCCCCCCCCCC=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W004307,Octadecanal,Octadecanal}

> <pdid>
PD006485

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 S   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8989   -0.7502    0.0000 O   0  5
   11.5961   -1.8754    0.0000 C   0  0
   10.2971   -1.1254    0.0000 N   0  3
   10.2971    0.3746    0.0000 C   0  0
   11.5961    1.1246    0.0000 C   0  0
   11.5961    2.6246    0.0000 C   0  0
   10.2971    3.3746    0.0000 C   0  0
    8.9980    2.6246    0.0000 C   0  0
    8.9980    1.1246    0.0000 C   0  0
    7.6990    0.3746    0.0000 N   0  0
    7.6990   -1.1254    0.0000 C   0  0
    6.4000   -1.8754    0.0000 C   0  0
    6.4000   -3.3754    0.0000 C   0  0
    7.6990   -4.1254    0.0000 C   0  0
    8.9981   -3.3754    0.0000 C   0  0
    8.9981   -1.8754    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  8  1  0
 21 16  1  0
M  CHG  2   6  -1   8   1
M  END
> <name>
CCI_2022

> <id>
32902

> <plate>
HYCPK24644

> <well>
L10

> <supplier_cmpd_name>
Phenazine (methylsulfate)

> <ctcr_id>
15709

> <supplier_cmpd_id>
HY-W004520

> <smiles>
COS(=O)(=O)[O-].C[n+]1c2ccccc2nc3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5-Methylphenazinium (methylsulfate)",HY-W004520,"Phenazine (methylsulfate)","Phenazine (methylsulfate)"}

> <pdid>

> <targets>
{Antibiotic,Apoptosis,Bacterial}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
32903

> <plate>
HYCPK24633

> <well>
I19

> <supplier_cmpd_name>
o-Phenanthroline

> <ctcr_id>
13974

> <supplier_cmpd_id>
HY-W004544

> <smiles>
c1cnc2c(c1)ccc3cccnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,10-Phenanthroline",HY-W004544,o-Phenanthroline,o-Phenanthroline}

> <pdid>
PD002621

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
CCI_2022

> <id>
32904

> <plate>
HYCPK24646

> <well>
F7

> <supplier_cmpd_name>
Abametapir

> <ctcr_id>
15917

> <supplier_cmpd_id>
HY-W004546

> <smiles>
Cc1ccc(nc1)c2ccc(C)cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W004546,Abametapir,Abametapir}

> <pdid>
PD058861

> <targets>
{MMP,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15  3  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32905

> <plate>
HYCPK24635

> <well>
H21

> <supplier_cmpd_name>
Isoflavone

> <ctcr_id>
548

> <supplier_cmpd_id>
HY-W006405

> <smiles>
COc1cc(OC)c2C(=O)C(=COc2c1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7DIMETHOXYISOFLAVON,"5,7-Dimethoxyisoflavone","5,7Dimethoxyisoflavone",26964-35-2,26964352,"5,7-dimethoxy-3-phenylchromen-4-one","5,7dimethoxy3phenylchromen4one",UNII-NE98V0XL72,UNIINE98V0XL72,NE98V0
XL72,KBio2_002369,KBio2002369,KBio2-002369,"KBio2 002369",Spectrum_001856,Spectrum001856,Spectrum-001856,"Spectrum 001856",Spectrum2_000045,Spectrum2000045,Spectrum2-000045,"Spectrum2 000045",Spectrum
3_001141,Spectrum3001141,Spectrum3-001141,"Spectrum3 001141",Spectrum4_000195,Spectrum4000195,Spectrum4-000195,"Spectrum4 000195",Spectrum4_001988,Spectrum4001988,Spectrum4-001988,"Spectrum4 001988",B
SPBio_002661,BSPBio002661,BSPBio-002661,"BSPBio 002661",Isoflavone,5,7-di,7di,240576,"5,7-DIMETHOXYISOFLAVONE"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6710704}

$$$$
CCI_2022
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <name>
CCI_2022

> <id>
32906

> <plate>
HYCPK24635

> <well>
B9

> <supplier_cmpd_name>
2-Bromoacetamide

> <ctcr_id>
14283

> <supplier_cmpd_id>
HY-W007330

> <smiles>
NC(=O)CBr

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W007330,2-Bromoacetamide,2-Bromoacetamide}

> <pdid>
PD015116

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
32907

> <plate>
HYCPK24644

> <well>
L7

> <supplier_cmpd_name>
Skatole

> <ctcr_id>
15713

> <supplier_cmpd_id>
HY-W007355

> <smiles>
Cc1c[nH]c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-Methylindole,3-Methyl-1H-indole,HY-W007355,Skatole,Skatole}

> <pdid>
PD000294

> <targets>
{Aryl Hydrocarbon Receptor,Autophagy,Bacterial,Endogenous Metabolite,Fungal,p38 MAPK}

> <classes>
{Anti-infection,Autophagy,Immunology/Inflammation,MAPK/ERK Pathway,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
M  END
> <name>
CCI_2022

> <id>
32908

> <plate>
HYCPK24633

> <well>
K11

> <supplier_cmpd_name>
Tyramine

> <ctcr_id>
4194

> <supplier_cmpd_id>
HY-W007606

> <smiles>
NCCc1ccc(O)cc1

> <pd_targets>
{BLM,KMT2A,TAAR1,SLC6A3,HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,ALDH1A1,CHRM1,ADRA1A,KDM4E,SLC6A4,NCE103,CA2,MTCA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,Eraser,"Ligand-gated ion channel"
,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Lysine demethylase","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Jumon
ji domain-containing","Trace amine receptor","Serotonin receptor","Acetylcholine receptor","Adrenergic receptor",Lyase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","2.1.1.43 Histone methyltran
sferases (HMTs)","Trace amine receptor","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)",Adrenoceptors,"1.14.11.- Histone demethylases","5-HT<sub>3</sub> receptors","5
-Hydroxytryptamine receptors","Monoamine transporter subfamily","Carbonic anhydrases"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Neuronal System","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Infectious disease","Diso
rders of transmembrane transporters","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Leishmania infectio
n","SLC transporter disorders","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infa
ntile (PKDYS)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in 
megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange",
"ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors",Adrenoceptors,"Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Tr
ansport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4aminoethylphenol,AEF,tyramine,4-(2-Aminoethyl)phenol,4(2Aminoethyl)phenol,51-67-2,51672,p-Tyramine,pTyramine,4-Hydroxyphenethylamine,4Hydroxyphenethylamine,2-(4-Hydroxyphenyl)ethylamine,2(4Hydroxyph
enyl)ethylamine,Uteramine,Tocosine,Tyramin,4-Hydroxyphenylethylamine,4Hydroxyphenylethylamine,Tyrosamine,"Phenol, 4-(2-aminoethyl)-","Phenol, 4(2aminoethyl)",Systogene,p-(2-Aminoethyl),p(2Aminoethyl),
T3095,T2861,T0307,210400,Tyramine,Tyrosol,Tyloxapol,TYRAMINE}

> <pdid>
PD002144

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{adrenergic agonist,Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5610}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
M  END
> <name>
CCI_2022

> <id>
32909

> <plate>
HYCPK24635

> <well>
F11

> <supplier_cmpd_name>
Cyclen

> <ctcr_id>
13754

> <supplier_cmpd_id>
HY-W007656

> <smiles>
C1CNCCNCCNCCN1

> <pd_targets>
{MAPT,GABRB3,HIF1A}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel","Ligand-gated ion channel","GABA-A receptor","Transcription factor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","GABA<sub>A</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","GABA receptor activ
ation","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-d
ependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{GABRB3}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{Cyclen,"1,4,7,10-Tetraazacyclododecane","1,4,7,10Tetraazacyclododecane",294-90-6,294906,"1,4,7,10-tetrazacyclododecane","1,4,7,10tetrazacyclododecane",UNII-964584YO2O,UNII964584YO2O,"Cyclen, 97",MFCD
00066281,(12)aneN4,CHEBI:37391,"1,4,7,10Tetraaza-Cyclododecane","1,4,7,10TetraazaCyclododecane","5-26-11-00023 (Beilstein Handbook Reference)","5261100023 (Beilstein Handbook Reference)",NSC629374,964
584YO2O,1,TJS1183}

> <pdid>
PD001796

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{64963}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
32910

> <plate>
HYCPK24633

> <well>
G5

> <supplier_cmpd_name>
Methyl cyclohexanecarboxylate

> <ctcr_id>
13960

> <supplier_cmpd_id>
HY-W007704

> <smiles>
COC(=O)C1CCCCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W007704,"Methyl cyclohexanecarboxylate","Methyl cyclohexanecarboxylate"}

> <pdid>
PD123997

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
M  END
> <name>
CCI_2022

> <id>
32911

> <plate>
HYCPK24638

> <well>
A22

> <supplier_cmpd_name>
5-Methylcytosine

> <ctcr_id>
14796

> <supplier_cmpd_id>
HY-W008091

> <smiles>
CC1=C(N)NC(=O)N=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W008091,5-Methylcytosine,5-Methylcytosine}

> <pdid>
PD123960

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
M  END
> <name>
CCI_2022

> <id>
32912

> <plate>
HYCPK24633

> <well>
G3

> <supplier_cmpd_name>
2(5H)-Furanone

> <ctcr_id>
13958

> <supplier_cmpd_id>
HY-W008270

> <smiles>
O=C1OCC=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{³-Crotonolactone,HY-W008270,2(5H)-Furanone,2(5H)-Furanone}

> <pdid>
PD158259

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  1  0            999 V2000
    3.1247   -2.0836    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.7115    0.3949    0.0000 O   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -4.6016   -1.4952    0.0000 O   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12  3  1  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
32913

> <plate>
HYCPK24635

> <well>
H13

> <supplier_cmpd_name>
(-)-Corey lactone diol

> <ctcr_id>
14341

> <supplier_cmpd_id>
HY-W008393

> <smiles>
OC[C@H]1[C@H](O)C[C@@H]2OC(=O)C[C@H]12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W008393,"(-)-Corey lactone diol","(-)-Corey lactone diol"}

> <pdid>
PD020855

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 15  0  0  0  0            999 V2000
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 N   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
32914

> <plate>
HYCPK24640

> <well>
F21

> <supplier_cmpd_name>
Norharmane

> <ctcr_id>
6951

> <supplier_cmpd_id>
HY-W008566

> <smiles>
[nH]1c2ccccc2c3ccncc13

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PIM1,IDO1,KDM4E,IKBKB,MAOB,ALDH1A1,MAOA,HPGD,AURKA,DYRK1A,CHUK}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Ligand-gated ion channel",Kinase,Oxidoreductase,Eraser,"GABA-A receptor","Protein Kinase","Lysine demethylase","CAMK protein kinase group","Jumonji domain
-containing","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase PIM family","Other protein kinase IKK family","Other protein kinase AUR family","CMGC protein kinase DYRK fam
ily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","Chromatin modifying enzymes","Catalytic receptors","Catecholamine turnover","Eicosanoid turnover","CAMK: Calcium/calmodulin-dependen
t protein kinases","1.14.11.- Histone demethylases","Receptor kinases","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PIM family","Other protein kinases","Dual-specificity 
tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","IKK family","Aurora kinase (Aur) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of amino acids and der
ivatives","Innate Immune System","Biological oxidations","Metabolism of lipids","RNA Polymerase II Transcription",Mitotic,"FLT3 signaling in disease","Tryptophan catabolism","Toll-like Receptor Cascad
es","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Signaling by FLT3 ITD
 and TKD mutants","Toll Like Receptor 4 (TLR4) Cascade","Amine Oxidase reactions","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","G0 and Early G1","STAT5 a
ctivation downstream of FLT3 ITD mutants","MyD88-independent TLR4 cascade","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of D-series resolvins","Regulation o
f TP53 Activity","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Phosphorylation","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"9H-Pyrido(3,4-B)indole","9HPyrido(3,4B)indole",Norharman,Norharmane,244-63-3,244633,beta-Carboline,betaCarboline,"2,9-Diazafluorene","2,9Diazafluorene",Carbazoline,9H-Beta-carboline,9HBetacarboline,
2-Azacarbazole,2Azacarbazole,.beta.-Carboline,.beta.Carboline,"2H-Pyrido(3,4-b)indole","2HPyrido(3,4b)indole",UNII-94HMA1I78O,UNII94HMA1I78O,CHEBI:109895,"244-63-3 (Free base).","244633 (Free base).",
MFCD00004956,ML,T4024,1500871,NORHARMAN}

> <pdid>
PD001542

> <targets>
{Endogenous Metabolite,Monoamine Oxidase}

> <classes>
{plant growth inhibitor,mutagen,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{64961}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  8  1  0
 15 16  2  0
 13 17  1  0
M  END
> <name>
CCI_2022

> <id>
32915

> <plate>
HYCPK24633

> <well>
E9

> <supplier_cmpd_name>
7,8-Dihydro-L-biopterin

> <ctcr_id>
13938

> <supplier_cmpd_id>
HY-W008646

> <smiles>
C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(=NC2=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W008646,"7,8-Dihydro-L-biopterin","7,8-Dihydro-L-biopterin"}

> <pdid>
PD020658

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.0987    1.1240    0.0000 I   0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
CCI_2022

> <id>
32916

> <plate>
HYCPK24633

> <well>
K9

> <supplier_cmpd_name>
MPP+ (iodide)

> <ctcr_id>
14001

> <supplier_cmpd_id>
HY-W008719

> <smiles>
[I-].C[n+]1ccc(cc1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W008719,"MPP+ (iodide)","MPP+ (iodide)"}

> <pdid>
PD047248

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 I   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 11  1  0
  9 20  1  0
 20 21  1  0
 20 22  2  0
 22  5  1  0
M  END
> <name>
CCI_2022

> <id>
32917

> <plate>
HYCPK24642

> <well>
D15

> <supplier_cmpd_name>
Tetrac

> <ctcr_id>
6192

> <supplier_cmpd_id>
HY-W008859

> <smiles>
OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tetrac,67-30-1,67301,"3,3',5,5'-TETRAIODOTHYROACETIC ACID","3,3',5,5'TETRAIODOTHYROACETIC ACID","Tetraiodothyroacetic acid",UNII-PA7UX1FFYQ,UNIIPA7UX1FFYQ,"2-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diio
dophenyl)acetic acid","2(4(4hydroxy3,5diiodophenoxy)3,5diiodophenyl)acetic acid",PA7UX1FFYQ,"3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetic acid","3,5Diiodo4(4hydroxy3,5diiodophenoxy)benzenea
cetic acid","Acide 3",5,1500775,TETRAC}

> <pdid>
PD001583

> <targets>
{Endogenous Metabolite,Integrin}

> <classes>
{thyroid hormone,Cytoskeleton,Metabolic Enzyme/Protease}

> <pubchem_cids>
{65552}

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8092   -4.6676    0.0000 C   0  0
   -6.2352   -5.0730    0.0000 C   0  0
   -6.2724   -6.5726    0.0000 C   0  0
   -7.5081   -7.4243    0.0000 C   0  0
   -8.9025   -6.8850    0.0000 C   0  0
  -10.0700   -7.8268    0.0000 C   0  0
   -9.8381   -9.3088    0.0000 C   0  0
   -8.4387   -9.8490    0.0000 C   0  0
   -7.2713   -8.9072    0.0000 C   0  0
   -4.8578   -7.0713    0.0000 C   0  0
   -3.9463   -5.8801    0.0000 S   0  0
   -4.4303   -8.5073    0.0000 C   0  0
   -5.4607   -9.5974    0.0000 F   0  0
   -2.9712   -8.8551    0.0000 F   0  0
   -4.0017   -9.9448    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  2  0
 25 26  1  0
 26 16  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
32918

> <plate>
HYCPK24639

> <well>
F11

> <supplier_cmpd_name>
SEW?2871

> <ctcr_id>
14992

> <supplier_cmpd_id>
HY-W008947

> <smiles>
FC(F)(F)c1cccc(c1)c2noc(n2)c3cc(c4ccccc4)c(s3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W008947,SEW2871,SEW?2871}

> <pdid>
PD015662

> <targets>
{LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    9.0907   -5.2530    0.0000 C   0  0
    7.7928   -6.0048    0.0000 O   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    1.3039    9.7511    0.0000 O   0  0
    0.0038   10.4993    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 14  1  0
 11 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 22  1  0
 29 30  2  0
 30  9  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
M  END
> <name>
CCI_2022

> <id>
32919

> <plate>
HYCPK24642

> <well>
D21

> <supplier_cmpd_name>
Myoseverin

> <ctcr_id>
15389

> <supplier_cmpd_id>
HY-W008956

> <smiles>
COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c4ncn(C(C)C)c4n2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W008956,Myoseverin,Myoseverin}

> <pdid>
PD016753

> <targets>
{Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    3.1213   -2.0950    0.0000 C   0  0
    3.9992   -3.3114    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9472    2.3279    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7527   -0.1510    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18  9  1  0
 18 19  2  0
M  END
> <name>
CCI_2022

> <id>
32920

> <plate>
HYCPK24636

> <well>
C15

> <supplier_cmpd_name>
Diazolidinyl urea

> <ctcr_id>
14479

> <supplier_cmpd_id>
HY-W009350

> <smiles>
OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W009350,"Diazolidinyl urea","Diazolidinyl urea"}

> <pdid>
PD071975

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
   -2.5704    3.1624    0.0000 C   0  0
   -2.5514    1.6625    0.0000 C   0  0  2  0  0  0
   -3.7036    0.8066    0.0000 C   0  0
   -3.2427   -0.5597    0.0000 C   0  0
   -1.8107   -0.5267    0.0000 C   0  0  1  0  0  0
   -0.9876   -1.7448    0.0000 C   0  0
   -0.1983   -3.0203    0.0000 C   0  0
   -2.4870   -1.7017    0.0000 C   0  0
    0.4444   -1.8436    0.0000 C   0  0
    0.1481    0.0494    0.0000 C   0  0
   -1.3827    0.8395    0.0000 C   0  0  1  0  0  0
    0.0000    1.3662    0.0000 C   0  0
    1.2345    0.6090    0.0000 C   0  0
    1.4321   -0.7901    0.0000 C   0  0  2  0  0  0
    1.7093   -2.2643    0.0000 C   0  0
    2.4889    0.2390    0.0000 O   0  0
    2.1662    1.7047    0.0000 C   0  0
    0.7361    2.1574    0.0000 C   0  0
    3.2729    2.7171    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 11 10  1  6
 11  2  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
CCI_2022

> <id>
32921

> <plate>
HYCPK24633

> <well>
E15

> <supplier_cmpd_name>
Cedryl acetate

> <ctcr_id>
777

> <supplier_cmpd_id>
HY-W009417

> <smiles>
C[C@@H]1CC[C@H]2C(C)(C)C3C[C@@]12CC[C@@]3(C)OC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cedryl acetate",Spectrum_001407,Spectrum001407,Spectrum-001407,"Spectrum 001407",SpecPlus_000415,SpecPlus000415,SpecPlus-000415,"SpecPlus 000415",Spectrum2_001912,Spectrum2001912,Spectrum2-001912,"S
pectrum2 001912",Spectrum3_001354,Spectrum3001354,Spectrum3-001354,"Spectrum3 001354",Spectrum4_001787,Spectrum4001787,Spectrum4-001787,"Spectrum4 001787",Spectrum5_000433,Spectrum5000433,Spectrum5-00
0433,"Spectrum5 000433",BSPBio_003167,BSPBio003167,BSPBio-003167,"BSPBio 003167",KBioGR_002335,KBioGR002335,KBioGR-002335,"KBioGR 002335",KBioSS_001887,KBioSS001887,KBioSS-001887,"KBioSS 001887",SPECT
RUM310015,DivK1c_006511,DivK1c006511,DivK1c-006511,"DivK1c 006511",SPBio_001904,SPBio001904,SPBio-001904,"SPBio 001904",KBio1_001455,KBio1001455,KBio1-001455,"KBio1 001455",KBio2_001887,KBio2001887,KB
io2-001887,"KBio2 001887",KBio2_00445,KBio200445,KBio2-00445,"KBio2 00445",T2956,310015,"CEDRYL ACETATE"}

> <pdid>
PD001965

> <targets>
{Glucosidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{6708677}

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 N   0  0
   14.2992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
32922

> <plate>
HYCPK24641

> <well>
L10

> <supplier_cmpd_name>
Suberoyl bis-hydroxamic acid

> <ctcr_id>
15330

> <supplier_cmpd_id>
HY-W009776

> <smiles>
ONC(=O)CCCCCCC(=O)NO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Suberohydroxamic acid",SBHA,HY-W009776,"Suberoyl bis-hydroxamic acid","Suberoyl bis-hydroxamic acid"}

> <pdid>
PD021356

> <targets>
{Apoptosis,HDAC}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    6.3990   -0.7502    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11  4  1  0
 11 12  1  1
M  END
> <name>
CCI_2022

> <id>
32923

> <plate>
HYCPK24636

> <well>
K3

> <supplier_cmpd_name>
1-Deoxymannojirimycin (hydrochloride)

> <ctcr_id>
16017

> <supplier_cmpd_id>
HY-W009783

> <smiles>
Cl.OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W009783,"1-Deoxymannojirimycin (hydrochloride)","1-Deoxymannojirimycin (hydrochloride)"}

> <pdid>
PD007012

> <targets>
{HIV,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 12  8  2  0
M  END
> <name>
CCI_2022

> <id>
32924

> <plate>
HYCPK24638

> <well>
L9

> <supplier_cmpd_name>
6-(Dimethylamino)purine

> <ctcr_id>
14891

> <supplier_cmpd_id>
HY-W010128

> <smiles>
CN(C)c1ncnc2[nH]cnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Dimethylaminopurine,HY-W010128,6-(Dimethylamino)purine,6-(Dimethylamino)purine}

> <pdid>

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
32925

> <plate>
HYCPK24638

> <well>
K19

> <supplier_cmpd_name>
Phenidone

> <ctcr_id>
14876

> <supplier_cmpd_id>
HY-W010144

> <smiles>
O=C1CCN(N1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W010144,Phenidone,Phenidone}

> <pdid>
PD071724

> <targets>
{COX,Lipoxygenase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  3  1  0
M  END
> <name>
CCI_2022

> <id>
32926

> <plate>
HYCPK24635

> <well>
N3

> <supplier_cmpd_name>
Ethyl maltol

> <ctcr_id>
14427

> <supplier_cmpd_id>
HY-W010320

> <smiles>
CCC1=C(O)C(=O)C=CO1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2-Ethyl-3-hydroxy-4H-pyran-4-one,HY-W010320,"Ethyl maltol","Ethyl maltol"}

> <pdid>
PD123972

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
CCI_2022

> <id>
32927

> <plate>
HYCPK24633

> <well>
M3

> <supplier_cmpd_name>
Oxaloacetic acid

> <ctcr_id>
12126

> <supplier_cmpd_id>
HY-W010382

> <smiles>
OC(=O)CC(=O)C(O)=O

> <pd_targets>
{NAHY}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"oxalacetic acid","oxaloacetic acid",328-42-7,328427,"2-Oxosuccinic acid","2Oxosuccinic acid","2-Oxobutanedioic acid","2Oxobutanedioic acid",oxaloacetate,"Ketosuccinic acid","Oxosuccinic acid","Oxobu
tanedioic acid","2-Ketosuccinic acid","2Ketosuccinic acid","Butanedioic acid, oxo-","Butanedioic acid, oxo","Oxalacetic acetic",But,T4862,"Oxaloacetic acid"}

> <pdid>
PD048333

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{970}

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
M  END
> <name>
CCI_2022

> <id>
32928

> <plate>
HYCPK24633

> <well>
A5

> <supplier_cmpd_name>
2,3,5-Trimethylpyrazine

> <ctcr_id>
13897

> <supplier_cmpd_id>
HY-W010476

> <smiles>
Cc1cnc(C)c(C)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W010476,"2,3,5-Trimethylpyrazine","2,3,5-Trimethylpyrazine"}

> <pdid>
PD158279

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
M  END
> <name>
CCI_2022

> <id>
32929

> <plate>
HYCPK24633

> <well>
K5

> <supplier_cmpd_name>
Tetrahydrothiophen-3-one

> <ctcr_id>
13999

> <supplier_cmpd_id>
HY-W010594

> <smiles>
O=C1CCSC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W010594,Tetrahydrothiophen-3-one,Tetrahydrothiophen-3-one}

> <pdid>
PD157938

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
   -0.0037   -6.0060    0.0000 C   0  0
    1.2951   -5.2556    0.0000 O   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4920   -5.2654    0.0000 C   0  0
    7.7894   -6.0199    0.0000 C   0  0
    9.0912   -5.2749    0.0000 O   0  0
    7.7842   -7.5199    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 C   0  0
    9.0794  -11.2708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
CCI_2022

> <id>
32930

> <plate>
HYCPK24635

> <well>
D5

> <supplier_cmpd_name>
Neotame

> <ctcr_id>
14301

> <supplier_cmpd_id>
HY-W011053

> <smiles>
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W011053,Neotame,Neotame}

> <pdid>
PD155943

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 Cl  0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 Cl  0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 N   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4991    0.7496    0.0000 Cl  0  0
   18.1999   -1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <name>
CCI_2022

> <id>
32931

> <plate>
HYCPK24633

> <well>
M17

> <supplier_cmpd_name>
Win 18446

> <ctcr_id>
14010

> <supplier_cmpd_id>
HY-W011094

> <smiles>
ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W011094,"Win 18446","Win 18446"}

> <pdid>
PD019044

> <targets>
{Aldehyde Dehydrogenase (ALDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -2.6016    7.4994    0.0000 O   0  0
   -1.3011    8.2485    0.0000 C   0  0
   -1.2986    9.7485    0.0000 O   0  0
   -0.0031    7.4967    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  2  0
 27 18  1  0
M  END
> <name>
CCI_2022

> <id>
32932

> <plate>
HYCPK24635

> <well>
N11

> <supplier_cmpd_name>
Cyclofenil

> <ctcr_id>
14421

> <supplier_cmpd_id>
HY-W011100

> <smiles>
CC(=O)Oc1ccc(cc1)C(=C2CCCCC2)c3ccc(OC(=O)C)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W011100,Cyclofenil,Cyclofenil}

> <pdid>
PD014623

> <targets>
{Estrogen Receptor/ERR,Influenza Virus}

> <classes>
{Anti-infection,Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   25.9998   -1.5000    0.0000 O   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
32933

> <plate>
HYCPK24633

> <well>
C11

> <supplier_cmpd_name>
Batilol

> <ctcr_id>
2057

> <supplier_cmpd_id>
HY-W011175

> <smiles>
CCCCCCCCCCCCCCCCCCOCC(O)CO

> <pd_targets>
{HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BATYL ALCOHOL",Batilol,544-62-7,544627,"544 62 7",1-O-Octadecylglycerol,1OOctadecylglycerol,"1 O Octadecylglycerol","1,2-Propanediol, 3-(octadecyloxy)-","1,2Propanediol, 3(octadecyloxy)","1,2 Propan
ediol, 3 (octadecyloxy)",Batilolum,"Stearyl m",NSC284200,1503983,"NSC 284200"}

> <pdid>
PD000779

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{3681}

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0  1  0  0  0
   18.1999   -1.5000    0.0000 O   0  0
   19.4998    0.7500    0.0000 C   0  0  1  0  0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 C   0  0  1  0  0  0
   20.7998   -1.5000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
32934

> <plate>
HYCPK24640

> <well>
F15

> <supplier_cmpd_name>
Phytosphingosine

> <ctcr_id>
15156

> <supplier_cmpd_id>
HY-W011303

> <smiles>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W011303,Phytosphingosine,Phytosphingosine}

> <pdid>
PD057586

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
32935

> <plate>
HYCPK24638

> <well>
K21

> <supplier_cmpd_name>
Benzyl butyl phthalate

> <ctcr_id>
14878

> <supplier_cmpd_id>
HY-W011338

> <smiles>
CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W011338,"Benzyl butyl phthalate","Benzyl butyl phthalate"}

> <pdid>
PD002547

> <targets>
{Aryl Hydrocarbon Receptor}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 O   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5992    0.0004    0.0000 C   0  0
    7.8030   -1.5008    0.0000 O   0  0
    9.1038   -2.2494    0.0000 C   0  0
   10.4016   -1.4971    0.0000 O   0  0
    9.1069   -3.7502    0.0000 C   0  0
   10.4078   -4.4988    0.0000 C   0  0
   10.4108   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
32936

> <plate>
HYCPK24640

> <well>
F9

> <supplier_cmpd_name>
Tributyrin

> <ctcr_id>
15164

> <supplier_cmpd_id>
HY-W011404

> <smiles>
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glyceryl tributyrate",HY-W011404,Tributyrin,Tributyrin}

> <pdid>
PD058804

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.3408    4.2142    0.0000 C   0  0
    1.8408    4.2089    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.3200    0.7861    0.0000 C   0  0
   -4.5654   -0.5102    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.9792   -5.0003    0.0000 C   0  0
    2.7246   -3.6986    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
M  END
> <name>
CCI_2022

> <id>
32937

> <plate>
HYCPK24640

> <well>
N18

> <supplier_cmpd_name>
Triglycidyl isocyanurate

> <ctcr_id>
637

> <supplier_cmpd_id>
HY-W011434

> <smiles>
O=C1N(CC2CO2)C(=O)N(CC3CO3)C(=O)N1CC4CO4

> <pd_targets>
{TP53,HBB}

> <pathway_gtopdb>
{"Transcription factor","Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Immune System","Cell Cycle Checkpoints","Innate Immune System","G1/S DNA Damage Checkpoints","Neutrophil degranulation","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA 
Damage Response","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{"Triglycidyl isocyanurate",2451-62-9,2451629,Teroxirone,"1,3,5-Triglycidyl isocyanurate","1,3,5Triglycidyl isocyanurate","1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione","1,3,5tris(oxira
n2ylmethyl)1,3,5triazinane2,4,6trione",TGIC,Triglycidylisocyanurate,"Tris(2,3-epoxypropyl) isocyanurate","Tris(2,3epoxypropyl) isocyanurate","Glycidyl isocyanurate",Tri(epoxy,NSC296934,"NSC 296934",TG
T}

> <pdid>
PD013455

> <targets>
{Apoptosis,MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{17142}

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  2  0  0  0
   -2.2051   -3.7579    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 C   0  0  2  0  0  0
   -2.4129   -6.4199    0.0000 C   0  0
   -0.9255   -6.6137    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0  1  0  0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0  1  0  0  0
   -5.8390   -2.3993    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  1
 15 17  1  0
 17 10  1  0
 17 18  1  1
  9 19  1  0
 19  6  2  0
 19 20  1  0
 20  2  1  0
M  END
> <name>
CCI_2022

> <id>
32938

> <plate>
HYCPK24636

> <well>
C21

> <supplier_cmpd_name>
22-Deoxy-22-fluoroguanosine

> <ctcr_id>
14483

> <supplier_cmpd_id>
HY-W011518

> <smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W011518,22-Deoxy-22-fluoroguanosine,22-Deoxy-22-fluoroguanosine}

> <pdid>

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 O   0  0
    1.2990   -0.7500    0.0000 S   0  0
    1.2638   -2.2496    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 S   0  0
   -7.7756    0.0124    0.0000 O   0  0
   -6.4515   -2.2630    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 N   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15  8  1  0
  6 16  1  0
 16 17  1  0
 17  2  1  0
M  END
> <name>
CCI_2022

> <id>
32939

> <plate>
HYCPK24645

> <well>
K9

> <supplier_cmpd_name>
Taurolidine

> <ctcr_id>
15827

> <supplier_cmpd_id>
HY-W011522

> <smiles>
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W011522,Taurolidine,Taurolidine}

> <pdid>
PD018663

> <targets>
{Antibiotic,Apoptosis,Bacterial}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  1  0  0  0
   -2.3979   -3.8950    0.0000 C   0  0
   -3.3718   -5.0359    0.0000 C   0  0  2  0  0  0
   -3.0212   -6.4943    0.0000 O   0  0
   -4.7578   -4.4622    0.0000 C   0  0  1  0  0  0
   -6.0334   -5.2481    0.0000 C   0  0
   -5.9916   -6.7475    0.0000 O   0  0
   -4.6405   -2.9668    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 15 16  1  0
 14 17  1  0
 17 10  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20  6  1  0
M  END
> <name>
CCI_2022

> <id>
32940

> <plate>
HYCPK24633

> <well>
E11

> <supplier_cmpd_name>
8-Hydroxy-2'-deoxyguanosine

> <ctcr_id>
13929

> <supplier_cmpd_id>
HY-W011540

> <smiles>
NC1=NC(=O)C2=C(N1)N([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W011540,8-Hydroxy-2'-deoxyguanosine,8-Hydroxy-2'-deoxyguanosine}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 15  1  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
32941

> <plate>
HYCPK24635

> <well>
B14

> <supplier_cmpd_name>
1,3-Diphenylisobenzofuran

> <ctcr_id>
14276

> <supplier_cmpd_id>
HY-W011664

> <smiles>
o1c(c2ccccc2)c3ccccc3c1c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DPBF,HY-W011664,"1,3-Diphenylisobenzofuran","1,3-Diphenylisobenzofuran"}

> <pdid>
PD158287

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 15  0  0  0  0            999 V2000
   12.8003   -0.7504    0.0000 H   0  3
   10.3003   -0.7504    0.0000 Cl  0  5
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    7.7966    0.0115    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
32942

> <plate>
HYCPK24636

> <well>
F8

> <supplier_cmpd_name>
Tulobuterol (hydrochloride)

> <ctcr_id>
3970

> <supplier_cmpd_id>
HY-W011733

> <smiles>
[H+].[Cl-].CC(C)(C)NCC(O)c1ccccc1Cl

> <pd_targets>
{BLM,ADRB2,NFKB1,HIF1A,CHRM1,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Transcription factor","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2
","Monoamine receptor","Cytochrome P450 family 2D","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"DNA Repair",Disease,"Immune System","Cellular responses to external stimuli","Signal Transduction",Metabolism,"DNA Double-Strand Break Repair","Infectious disease","Cytokine Signaling in Immune syst
em","Cellular responses to stress","Signaling by GPCR","Biological oxidations","Homology Directed Repair","Leishmania infection","Signaling by Interleukins","Cellular response to hypoxia","GPCR ligand
 binding","Phase I - Functionalization of compounds","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Interleukin-1 family signa
ling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombina
tion (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Amine ligand-binding receptors",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","AD
ORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing
 and strand exchange"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Tulobuterol hydrochloride",56776-01-3,56776013,"2-(tert-butylamino)-1-(2-chlorophenyl)ethanol hydrochloride","2(tertbutylamino)1(2chlorophenyl)ethanol hydrochloride",Hokunalin,Berachin,Lobuterol,"Tu
lobuterol HCl","Tulobuterol (hydrochloride)",C-78,C78,CHEBI:32272,MFCD00214398,NCGC00094412-02,NCGC0009441202,2-(tert-butylamino),2(tertbutylamino),1503954,TULOBUTEROL}

> <pdid>
PD013098

> <targets>
{Adrenergic Receptor,Antibiotic,Influenza Virus}

> <classes>
{beta adrenergic agonist,bronchodilator,Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{41991,74764339,5702285}

$$$$
CCI_2022
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
CCI_2022

> <id>
32943

> <plate>
HYCPK24633

> <well>
K3

> <supplier_cmpd_name>
Palmitoleic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
HY-W011873

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 14  1  0
M  END
> <name>
CCI_2022

> <id>
32944

> <plate>
HYCPK24638

> <well>
M3

> <supplier_cmpd_name>
Cridanimod

> <ctcr_id>
13607

> <supplier_cmpd_id>
HY-W011890

> <smiles>
OC(=O)Cn1c2ccccc2c(=O)c2ccccc12

> <pd_targets>
{GLA,STING1,ALD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{"Other protein targets","Non-catalytic pattern recognition receptors","Other pattern recognition receptors"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Sphingolipid metabolism","Cytosolic sensors of pathogen-associated DNA","Glycosphingolipid metabolism","STING mediated induct
ion of host immune responses","IRF3-mediated induction of type I IFN"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{Cridanimod,38609-97-1,38609971,"9-Oxo-10(9H)-acridineacetic acid","9Oxo10(9H)acridineacetic acid","2-(9-oxoacridin-10(9H)-yl)acetic acid","2(9oxoacridin10(9H)yl)acetic acid","(9-oxoacridin-10(9H)-yl)
acetic acid","(9oxoacridin10(9H)yl)acetic acid","2-(9-oxoacridin-10-yl)acetic acid","2(9oxoacridin10yl)acetic acid",10-Carboxymethyl-9-acridanone,10Carboxymethyl9acridanone,N-(Carboxymethyl)acridone,N
(Carboxymethyl)acridone,10(9H)-ACRIDINEA,10(9H)ACRIDINEA,T5317}

> <pdid>
PD014542

> <targets>
{mSTING,IFNAR,Progesterone Receptor}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{38072}

$$$$
CCI_2022
  SciTegic11012413012D

 17 20  0  0  1  0            999 V2000
   -3.5811    2.4919    0.0000 C   0  0
   -2.5217    3.5513    0.0000 C   0  0
   -1.1042    3.1484    0.0000 C   0  0
   -0.7311    1.6712    0.0000 N   0  0
    0.6864    1.6712    0.0000 C   0  0
    1.6712    0.6715    0.0000 C   0  0  2  0  0  0
    0.4178   -0.1492    0.0000 C   0  0
   -1.6712   -0.7461    0.0000 C   0  0  1  0  0  0
   -0.7311   -1.6712    0.0000 C   0  0
    0.6864   -1.6712    0.0000 N   0  0
    1.0296   -3.2230    0.0000 C   0  0
    2.4620   -3.6408    0.0000 C   0  0
    3.5364   -2.5963    0.0000 C   0  0
    3.1782   -1.1340    0.0000 C   0  0
    1.6712   -0.7461    0.0000 C   0  0  1  0  0  0
   -1.6712    0.6715    0.0000 C   0  0  1  0  0  0
   -3.1932    1.0296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15  6  1  0
 15 10  1  0
  8 16  1  0
 16  4  1  0
 16 17  1  1
 17  1  1  0
M  END
> <name>
CCI_2022

> <id>
32945

> <plate>
HYCPK24635

> <well>
J4

> <supplier_cmpd_name>
(-)-Sparteine

> <ctcr_id>
15999

> <supplier_cmpd_id>
HY-W012185

> <smiles>
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(-)-Lupinidine,HY-W012185,(-)-Sparteine,(-)-Sparteine}

> <pdid>
PD006368

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  1  0            999 V2000
   -0.7146   -7.4363    0.0000 O   0  0
    0.6566   -6.8281    0.0000 C   0  0
    0.8163   -5.3384    0.0000 C   0  0  1  0  0  0
   -0.2984   -4.3347    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.1153   -4.5884    0.0000 C   0  0  2  0  0  0
    3.4858   -5.1982    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  5  1  0
 14  8  1  0
  6 15  1  0
 15  3  1  0
 15 16  1  6
M  END
> <name>
CCI_2022

> <id>
32946

> <plate>
HYCPK24636

> <well>
E17

> <supplier_cmpd_name>
2,2'-Anhydrouridine

> <ctcr_id>
14501

> <supplier_cmpd_id>
HY-W012313

> <smiles>
OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=O)C=CN23)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,2'-Cyclouridine","O2,2'-Cyclouridine",HY-W012313,"2,2'-Anhydrouridine","2,2'-Anhydrouridine"}

> <pdid>
PD005953

> <targets>
{Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
M  END
> <name>
CCI_2022

> <id>
32947

> <plate>
HYCPK24636

> <well>
A21

> <supplier_cmpd_name>
2-Hydroxycinnamic acid

> <ctcr_id>
14464

> <supplier_cmpd_id>
HY-W012531

> <smiles>
OC(=O)\C=C\c1ccccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W012531,"2-Hydroxycinnamic acid","2-Hydroxycinnamic acid"}

> <pdid>
PD008888

> <targets>
{HIV,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.2393   -0.8532    0.0000 C   0  0
   -0.1196   -2.3934    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  8 10  1  0
M  END
> <name>
CCI_2022

> <id>
32948

> <plate>
HYCPK24635

> <well>
F12

> <supplier_cmpd_name>
1,5,5-Trimethylhydantoin

> <ctcr_id>
14318

> <supplier_cmpd_id>
HY-W012606

> <smiles>
CN1C(=O)NC(=O)C1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TMH,HY-W012606,"1,5,5-Trimethylhydantoin","1,5,5-Trimethylhydantoin"}

> <pdid>
PD124164

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  2  1  0
M  END
> <name>
CCI_2022

> <id>
32949

> <plate>
HYCPK24633

> <well>
E7

> <supplier_cmpd_name>
Maltol

> <ctcr_id>
5704

> <supplier_cmpd_id>
HY-W012788

> <smiles>
CC1=C(O)C(=O)C=CO1

> <pd_targets>
{LMNA,KDM4E,FFP}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Eraser,Transferase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1871,MALTOL,118-71-8,118718,3-Hydroxy-2-methyl-4-pyrone,3Hydroxy2methyl4pyrone,3-Hydroxy-2-methyl-4H-pyran-4-one,3Hydroxy2methyl4Hpyran4one,"Larixinic acid",Talmon,Palatone,Vetol,"Larixic acid","Corp
s praline","4H-Pyran-4-one, 3-hydroxy-2-methyl-","4HPyran4one, 3hydroxy2methyl","2-Methyl pyromeconic acid","2Methyl pyromeconic acid",3-hydroxy-2-methylpyran-4-one,3hydroxy2methylpyran4one,Ve,SAM0012
46871,310025,CPD000059093,"LARIXINIC ACID"}

> <pdid>
PD001958

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{8369}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
M  END
> <name>
CCI_2022

> <id>
32950

> <plate>
HYCPK24633

> <well>
K13

> <supplier_cmpd_name>
2-Furoic acid

> <ctcr_id>
13995

> <supplier_cmpd_id>
HY-W012946

> <smiles>
OC(=O)c1occc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Furan-2-carboxylic acid",HY-W012946,"2-Furoic acid","2-Furoic acid"}

> <pdid>
PD088360

> <targets>
{Acyltransferase,ATP Citrate Lyase,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
M  END
> <name>
CCI_2022

> <id>
32951

> <plate>
HYCPK24635

> <well>
B10

> <supplier_cmpd_name>
2-Acetylpyrrole

> <ctcr_id>
4463

> <supplier_cmpd_id>
HY-W012956

> <smiles>
CC(=O)c1[nH]ccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACETYLPYRROL,2-ACETYLPYRROLE,2ACETYLPYRROLE,1072-83-9,1072839,1-(1H-Pyrrol-2-yl)ethanone,1(1HPyrrol2yl)ethanone,"2-acetyl pyrrole","2acetyl pyrrole",1-(1H-Pyrrol-2-yl)ethan-1-one,1(1HPyrrol2yl)ethan1
one,2-Pyrrolylethanone,2Pyrrolylethanone,2-Acetyl-1H-pyrrole,2Acetyl1Hpyrrole,"Methyl pyrrol-2-yl ketone","Methyl pyrrol2yl ketone","Ethanone, 1-(1H-pyrrol-2-yl)-","Ethanone, 1(1Hpyrrol2yl)","Methyl 2
-pyrrolyl ketone","Methyl 2pyrrolyl ketone",1-(1h-pyrro,1(1hpyrro,240422}

> <pdid>
PD002086

> <targets>
{Others}

> <classes>
{hepatoprotectant,organoleptic,Others}

> <pubchem_cids>
{14079}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4441    1.8282    0.0000 N   0  0
   -7.0504    0.4553    0.0000 N   0  0
   -8.5424    0.2930    0.0000 C   0  0
   -9.2686   -1.0049    0.0000 C   0  0
  -10.7363   -0.6954    0.0000 C   0  0
  -10.8955    0.7961    0.0000 C   0  0
   -9.5261    1.4084    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 11 19  2  0
 19  8  1  0
M  END
> <name>
CCI_2022

> <id>
32952

> <plate>
HYCPK24641

> <well>
J18

> <supplier_cmpd_name>
CPTH2

> <ctcr_id>
15319

> <supplier_cmpd_id>
HY-W013274

> <smiles>
Clc1ccc(cc1)c2csc(NN=C3CCCC3)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W013274,CPTH2,CPTH2}

> <pdid>
PD041297

> <targets>
{Apoptosis,Histone Acetyltransferase}

> <classes>
{Apoptosis,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    5.0987   -0.6759    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1904    2.5053    0.0000 O   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 O   0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9973   -3.8571    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
CCI_2022

> <id>
32953

> <plate>
HYCPK24636

> <well>
O3

> <supplier_cmpd_name>
3-Deazaadenosine (hydrochloride)

> <ctcr_id>
14602

> <supplier_cmpd_id>
HY-W013332A

> <smiles>
Cl.Nc1nccc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W013332A,"3-Deazaadenosine (hydrochloride)","3-Deazaadenosine (hydrochloride)"}

> <pdid>
PD019530

> <targets>
{HIV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 16  1  0
 16  5  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
32954

> <plate>
HYCPK24633

> <well>
G11

> <supplier_cmpd_name>
1-Hydroxypyrene

> <ctcr_id>
13953

> <supplier_cmpd_id>
HY-W014075

> <smiles>
Oc1ccc2ccc3cccc4ccc1c2c34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W014075,1-Hydroxypyrene,1-Hydroxypyrene}

> <pdid>
PD158310

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  END
> <name>
CCI_2022

> <id>
32955

> <plate>
HYCPK24633

> <well>
A7

> <supplier_cmpd_name>
2,4-Di-tert-butylphenol

> <ctcr_id>
13898

> <supplier_cmpd_id>
HY-W014589

> <smiles>
CC(C)(C)c1ccc(O)c(c1)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,4-DTBP",HY-W014589,"2,4-Di-tert-butylphenol","2,4-Di-tert-butylphenol"}

> <pdid>
PD158314

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    3.2411   -4.2545    0.0000 O   0  0
    3.2676   -2.7548    0.0000 C   0  0
    4.0197   -1.4569    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.3083   -0.6878    0.0000 C   0  0
    5.8327    0.6954    0.0000 C   0  0
    7.3130    0.9379    0.0000 C   0  0
    8.2631   -0.2228    0.0000 C   0  0
    7.7330   -1.6260    0.0000 C   0  0
    6.2527   -1.8685    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
CCI_2022

> <id>
32956

> <plate>
HYCPK24635

> <well>
E6

> <supplier_cmpd_name>
Diphenylcyclopropenone

> <ctcr_id>
861

> <supplier_cmpd_id>
HY-W014605

> <smiles>
O=C1C(=C1c2ccccc2)c3ccccc3

> <pd_targets>
{RORC,MAPT,HTT,TGR,LMNA}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Unclassified protein",Enzyme,"Other nuclear protein","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 
group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"Generic Transcription Pathway","Neurotransmitter re
ceptors and postsynaptic signal transmission","M Phase","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Mitotic Meta
phase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","Mitotic Anaphase","Activation of AMPK dow
nstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{immunostimulant}

> <synonyms>
{Diphenylcyclopropenone,886-38-4,886384,Diphencyprone,"2,3-Diphenylcycloprop-2-en-1-one","2,3Diphenylcycloprop2en1one","2,3-Diphenylcycloprop-2-enone","2,3Diphenylcycloprop2enone","2,3-Diphenylcyclopr
openone","2,3Diphenylcyclopropenone","1,2-Diphenylcyclopropen-3-one","1,2Diphenylcyclopropen3one","2-Cyclopropen-1-one, 2,3-diphenyl-","2Cyclopropen1one, 2,3diphenyl","Cyclopropenone, diphenyl-","Cycl
opropenone, diphenyl",DPC,SAM001247027,CPD000449319}

> <pdid>
PD003022

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65057}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -5.1966    3.0053    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <name>
CCI_2022

> <id>
32957

> <plate>
HYCPK24636

> <well>
D16

> <supplier_cmpd_name>
Xanthurenic acid

> <ctcr_id>
12590

> <supplier_cmpd_id>
HY-W014666

> <smiles>
c1cc2c(c(c1)O)[nH]c(cc2=O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"xanthurenic acid",59-00-7,59007,"4,8-Dihydroxyquinoline-2-carboxylic acid","4,8Dihydroxyquinoline2carboxylic acid","Xanthuric acid","8-Hydroxykynurenic acid","8Hydroxykynurenic acid",Xanthurenate,"4
,8-Dihydroxyquinaldic acid","4,8Dihydroxyquinaldic acid","4,8-Dihydroxyquinaldinic acid","4,8Dihydroxyquinaldinic acid","2-Quinolinecarboxylic acid, 4,8-dihydroxy-","2Quinolinecarboxylic acid, 4,8dihy
droxy",8-,8,T3010,"Xanthurenic Acid"}

> <pdid>

> <targets>
{GluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{5699}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 Na  0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
32958

> <plate>
HYCPK24635

> <well>
E8

> <supplier_cmpd_name>
Cyclamic acid (sodium)

> <ctcr_id>
14316

> <supplier_cmpd_id>
HY-W014839

> <smiles>
[Na]OS(=O)(=O)NC1CCCCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cyclohexylsulfamic acid (sodium)","Sodium cyclamate",HY-W014839,"Cyclamic acid (sodium)","Cyclamic acid (sodium)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  7  1  0
  8 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
CCI_2022

> <id>
32959

> <plate>
HYCPK24633

> <well>
I17

> <supplier_cmpd_name>
1,3-Dimethyluric acid

> <ctcr_id>
13973

> <supplier_cmpd_id>
HY-W014993

> <smiles>
CN1C(=O)N(C)C2=C(NC(=O)N2)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W014993,"1,3-Dimethyluric acid","1,3-Dimethyluric acid"}

> <pdid>
PD099473

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  4  1  0
M  END
> <name>
CCI_2022

> <id>
32960

> <plate>
HYCPK24644

> <well>
N15

> <supplier_cmpd_name>
SD-169

> <ctcr_id>
6757

> <supplier_cmpd_id>
HY-W015445

> <smiles>
NC(=O)c1ccc2[nH]ccc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{1H-Indole-5-carboxamide,1HIndole5carboxamide,"1H Indole 5 carboxamide",1670-87-7,1670877,"1670 87 7",Indole-5-carboxamide,Indole5carboxamide,"Indole 5 carboxamide",SD-169,SD169,"SD 169",1~(H)-indole-
5-carboxamide,1~(H)indole5carboxamide,"1~(H) in","EMD 506158",506158}

> <pdid>
PD015079

> <targets>
{"p38 MAP Kinase Inhibitor VII",SD-169,"P38 MAPK","p38 MAPK"}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{14973220}

$$$$
CCI_2022
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  END
> <name>
CCI_2022

> <id>
32961

> <plate>
HYCPK24633

> <well>
C19

> <supplier_cmpd_name>
Glycolic acid

> <ctcr_id>
15953

> <supplier_cmpd_id>
HY-W015967

> <smiles>
OCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W015967,"Glycolic acid","Glycolic acid"}

> <pdid>
PD007399

> <targets>
{Endogenous Metabolite,Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <name>
CCI_2022

> <id>
32962

> <plate>
HYCPK24643

> <well>
G22

> <supplier_cmpd_name>
Ethyl 3,4-dihydroxybenzoate

> <ctcr_id>
15543

> <supplier_cmpd_id>
HY-W016409

> <smiles>
CCOC(=O)c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ethyl protocatechuate",HY-W016409,"Ethyl 3,4-dihydroxybenzoate","Ethyl 3,4-dihydroxybenzoate"}

> <pdid>
PD158332

> <targets>
{Apoptosis,Autophagy,HIF/HIF Prolyl-Hydroxylase,NO Synthase,Reactive Oxygen Species}

> <classes>
{Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
CCI_2022

> <id>
32963

> <plate>
HYCPK24633

> <well>
K7

> <supplier_cmpd_name>
4-Methylbiphenyl

> <ctcr_id>
14000

> <supplier_cmpd_id>
HY-W017077

> <smiles>
Cc1ccc(cc1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4-Phenyltoluene,HY-W017077,4-Methylbiphenyl,4-Methylbiphenyl}

> <pdid>
PD158340

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
M  END
> <name>
CCI_2022

> <id>
32964

> <plate>
HYCPK24633

> <well>
G17

> <supplier_cmpd_name>
2-Mercaptobenzothiazole

> <ctcr_id>
2358

> <supplier_cmpd_id>
HY-W017113

> <smiles>
Sc1sc2ccccc2n1

> <pd_targets>
{RORC,HPGD,ALDH1A1,KDM4E,REP,ALOX15,CYP3A4,TPO}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Nuclear receptor",Oxidoreductase,Eraser,Transferase,"Cytochrome P450","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P45
0 family 3","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Anti-infective targets","Cytochrome P450","Thyroid hormone turnover","1F. Re
tinoic acid-related orphans","Prostaglandin synthases","1.14.11.- Histone demethylases","Viral protein targets",Lipoxygenases,"CYP3 family","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Infectious disease","Metabolism of amino acids and derivatives",
"Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","SARS-CoV Infections","Metabolism of amine-derived hormones","Tra
nscriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Thyroxine biosynthesis","RUNX3 Regulates Immune Resp
onse and Cell Migration","Biosynthesis of D-series resolvins","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Replication of the SARS-CoV-2 
genome","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MERCAPTOBENZOTHIAZOL,2-Mercaptobenzothiazole,2Mercaptobenzothiazole,149-30-4,149304,2-Benzothiazolethiol,2Benzothiazolethiol,Captax,Benzothiazolethiol,Benzothiazole-2-thiol,Benzothiazole2thiol,Benzo(
d)thiazole-2-thiol,Benzo(d)thiazole2thiol,"1,3-Benzothiazole-2-thiol","1,3Benzothiazole2thiol",MERCAPTOBENZOTHIAZOLE,2(3H)-Benzothiazolethione,2(3H)Benzothiazolethione,Benzo(d)thiazole-2(3H)-thion,Ben
zo(d)thiazole2(3H)thion,1504225,2-MERCAPTOBENZOTHIAZOLE}

> <pdid>
PD001223

> <targets>
{Endogenous Metabolite}

> <classes>
{antifungal,Metabolic Enzyme/Protease}

> <pubchem_cids>
{697993}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <name>
CCI_2022

> <id>
32965

> <plate>
HYCPK24635

> <well>
E12

> <supplier_cmpd_name>
2-Isobutyl-3-methoxypyrazine

> <ctcr_id>
14306

> <supplier_cmpd_id>
HY-W017141

> <smiles>
COc1nccnc1CC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W017141,2-Isobutyl-3-methoxypyrazine,2-Isobutyl-3-methoxypyrazine}

> <pdid>
PD006042

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  5  1  0
M  END
> <name>
CCI_2022

> <id>
32966

> <plate>
HYCPK24633

> <well>
K19

> <supplier_cmpd_name>
7-Methylxanthine

> <ctcr_id>
11564

> <supplier_cmpd_id>
HY-W017163

> <smiles>
Cn1cnc2c1c(=O)[nH]c(=O)[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{METHYLXANTHIN,7-Methylxanthine,7Methylxanthine,552-62-5,552625,Heteroxanthine,7-Methylxanthin,7Methylxanthin,"2,6-Dihydroxy-7-methylpurine","2,6Dihydroxy7methylpurine","Xanthine, 7-methyl-","Xanthine
, 7methyl","7-Methyl-1H-purine-2,6(3H,7H)-dione","7Methyl1Hpurine2,6(3H,7H)dione","7-methyl-3H-purine-2,6-dione","7methyl3Hpurine2,6dione","3,7-Dihydro-7-methyl-1H-purine-2,6-dione","3,7Dihydro7methyl
1Hpurine2,6dione",1H-Purine-2,1HPurine2,6-d,6d,T0543}

> <pdid>

> <targets>
{Nucleoside Antimetabolite/Analog,Endogenous Metabolite}

> <classes>
{DNA Damage/DNA Repair,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68374}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
32967

> <plate>
HYCPK24636

> <well>
C19

> <supplier_cmpd_name>
1-Naphthalenemethanol

> <ctcr_id>
14481

> <supplier_cmpd_id>
HY-W017241

> <smiles>
OCc1cccc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1-Hydroxymethylnaphthalene,HY-W017241,1-Naphthalenemethanol,1-Naphthalenemethanol}

> <pdid>
PD158343

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
   -0.0361   -2.9805    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    2.5617   -2.9798    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  1  0
  8 11  1  0
M  END
> <name>
CCI_2022

> <id>
32968

> <plate>
HYCPK24633

> <well>
E5

> <supplier_cmpd_name>
Terpinen-4-ol

> <ctcr_id>
13935

> <supplier_cmpd_id>
HY-W017316

> <smiles>
CC(C)C1(O)CCC(=CC1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4-Carvomenthenol,HY-W017316,Terpinen-4-ol,Terpinen-4-ol}

> <pdid>
PD058440

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11  2  1  0
M  END
> <name>
CCI_2022

> <id>
32969

> <plate>
HYCPK24633

> <well>
N16

> <supplier_cmpd_name>
Xanthine

> <ctcr_id>
8015

> <supplier_cmpd_id>
HY-W017389

> <smiles>
O=C1NC(=O)c2nc[nH]c2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{xanthine,69-89-6,69896,"69 89 6","2,6-Dihydroxypurine","2,6Dihydroxypurine","2,6 Dihydroxypurine",Isoxanthine,Xanthin,"2,6-dioxopurine","2,6dioxopurine","2,6 dioxopurine","1H-Purine-2,6(3H,7H)-dione"
,"1HPurine2,6(3H,7H)dione","1H Purine 2",6(3H,7H,NSC14664}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{1188}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
M  END
> <name>
CCI_2022

> <id>
32970

> <plate>
HYCPK24635

> <well>
E18

> <supplier_cmpd_name>
Cyclocreatine

> <ctcr_id>
14311

> <supplier_cmpd_id>
HY-W017540

> <smiles>
OC(=O)CN1CCNC1=N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W017540,Cyclocreatine,Cyclocreatine}

> <pdid>
PD001394

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 48  0  0  1  0            999 V2000
   -4.6891   -2.7228    0.0000 C   0  0
   -5.2654   -4.1077    0.0000 S   0  3
   -6.7537   -4.3007    0.0000 C   0  0
   -7.6658   -3.1088    0.0000 C   0  0
   -9.1542   -3.3018    0.0000 C   0  0  2  0  0  0
   -9.7305   -4.6867    0.0000 N   0  0
  -10.0662   -2.1100    0.0000 C   0  0
  -11.5538   -2.3028    0.0000 O   0  0
   -9.4900   -0.7251    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.5956   -5.3355    0.0000 C   0  0
   10.2966   -4.5855    0.0000 C   0  0
   10.2966   -3.0855    0.0000 C   0  0
    8.9976   -2.3355    0.0000 C   0  0
    7.6985   -3.0855    0.0000 C   0  0
    7.6985   -4.5855    0.0000 C   0  0
    8.9976   -5.3355    0.0000 C   0  0
    6.3988   -2.3351    0.0000 S   0  0
    6.3978   -0.8351    0.0000 O   0  0
    5.1000   -3.0855    0.0000 O   0  0
    5.0994   -1.5857    0.0000 O   0  0
   15.3963   -1.5851    0.0000 O   0  0
   15.3963   -3.0851    0.0000 S   0  0
   14.0970   -3.8347    0.0000 O   0  0
   16.6956   -3.8347    0.0000 O   0  0
   15.3963   -4.5851    0.0000 O   0  0
   20.4963   -1.5851    0.0000 O   0  0
   20.4963   -3.0851    0.0000 S   0  0
   19.1970   -3.8347    0.0000 O   0  0
   21.7955   -3.8347    0.0000 O   0  0
   20.4963   -4.5851    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 11  1  0
 16 17  1  6
 13 18  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 21  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 39 40  1  0
 40 41  2  0
 40 42  2  0
 40 43  1  0
 44 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
M  CHG  2   2   1  48  -1
M  END
> <name>
CCI_2022

> <id>
32971

> <plate>
HYCPK24635

> <well>
E20

> <supplier_cmpd_name>
S-Adenosyl-L-methionine (disulfate tosylate)

> <ctcr_id>
14312

> <supplier_cmpd_id>
HY-W017770

> <smiles>
C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23.Cc4ccc(cc4)S(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ademetionine (disulfate tosylate)","S-Adenosyl methionine (disulfate tosylate)","AdoMet (disulfate tosylate)",HY-W017770,"S-Adenosyl-L-methionine (disulfate tosylate)","S-Adenosyl-L-methionine (disu
lfate tosylate)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
M  END
> <name>
CCI_2022

> <id>
32972

> <plate>
HYCPK24646

> <well>
B3

> <supplier_cmpd_name>
5,6-Dihydroxyindole

> <ctcr_id>
15885

> <supplier_cmpd_id>
HY-W018025

> <smiles>
Oc1cc2cc[nH]c2cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W018025,"5,6-Dihydroxyindole","5,6-Dihydroxyindole"}

> <pdid>
PD043722

> <targets>
{Bacterial,Endogenous Metabolite,Fungal,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 38  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 P   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 P   0  0
    5.1996    1.4928    0.0000 O   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.1966   -0.0070    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 P   0  0
    1.3070    5.2494    0.0000 O   0  0
    2.6016    2.9971    0.0000 O   0  0
    2.6043    4.4969    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 P   0  0
   -3.8933    3.7553    0.0000 O   0  0
   -1.2948    3.7533    0.0000 O   0  0
   -1.2927    5.2533    0.0000 K   0  0
   -3.9220    2.2423    0.0000 O   0  0
   -5.2196    2.9947    0.0000 K   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 P   0  0
   -5.1996   -1.4928    0.0000 O   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.1966    0.0070    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -2.6044   -4.4969    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27 33  1  0
 33  6  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
32973

> <plate>
HYCPK24633

> <well>
I13

> <supplier_cmpd_name>
Phytic acid (potassium)

> <ctcr_id>
13971

> <supplier_cmpd_id>
HY-W018059

> <smiles>
OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[K])O[K])[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W018059,"Phytic acid (potassium)","Phytic acid (potassium)"}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
M  END
> <name>
CCI_2022

> <id>
32974

> <plate>
HYCPK24635

> <well>
M20

> <supplier_cmpd_name>
3,5,6-Trichloro-2-pyridinol

> <ctcr_id>
14414

> <supplier_cmpd_id>
HY-W018171

> <smiles>
ClC1=C(Cl)C=C(Cl)C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TCPy,HY-W018171,"3,5,6-Trichloro-2-pyridinol","3,5,6-Trichloro-2-pyridinol"}

> <pdid>
PD158348

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    6.3982   -0.7520    0.0000 Cl  0  0
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
CCI_2022

> <id>
32975

> <plate>
HYCPK24633

> <well>
G7

> <supplier_cmpd_name>
Benzamidine (hydrochloride)

> <ctcr_id>
13961

> <supplier_cmpd_id>
HY-W018781

> <smiles>
Cl.NC(=N)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W018781,"Benzamidine (hydrochloride)","Benzamidine (hydrochloride)"}

> <pdid>
PD051080

> <targets>
{Ser/Thr Protease}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2614   -1.9017    0.0000 C   0  0
   -3.7390   -1.6438    0.0000 O   0  0
   -1.7461   -3.3113    0.0000 O   0  0
   -2.7079   -4.4623    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -1.6323    4.1506    0.0000 C   0  0
   -0.1551    3.8905    0.0000 O   0  0
   -2.1455    5.5610    0.0000 O   0  0
   -1.1819    6.7106    0.0000 C   0  0
   -6.4916    3.7597    0.0000 O   0  0
   -6.4870    5.2597    0.0000 C   0  0
   -6.3128    0.5033    0.0000 O   0  0
   -5.7049   -0.8679    0.0000 C   0  0
   -4.2128   -0.7135    0.0000 O   0  0
    0.3114    2.9665    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 14  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
M  END
> <name>
CCI_2022

> <id>
32976

> <plate>
HYCPK24636

> <well>
G15

> <supplier_cmpd_name>
Bifendate

> <ctcr_id>
11336

> <supplier_cmpd_id>
HY-W018791

> <smiles>
COc1c2c(c(c(c1)C(=O)OC)c1c3c(c(cc1C(=O)OC)OC)OCO3)OCO2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Bifendate,73536-69-3,73536693,Bifendatatum,"Dimethyl 7,7'-dimethoxy-(4,4'-bibenzo(d)(1,3)dioxole)-5,5'-dicarboxylate","Dimethyl 7,7'dimethoxy(4,4'bibenzo(d)(1,3)dioxole)5,5'dicarboxylate","Bifendate,
(S)",UNII-0G32E321W1,UNII0G32E321W1,MFCD01751431,0G32E321W1,alpha-diphenyldicarboxylate,alphadiphenyldicarboxylate,"biphenyl dimethyl-dicarboxylate","biphenyl dimethyldicarboxylate","diphenyl dimet",T
3273}

> <pdid>
PD056771

> <targets>
{Reverse Transcriptase,HBV}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{108213}

$$$$
CCI_2022
  SciTegic11012413012D

 21 20  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0  1  0  0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 C   0  0  1  0  0  0
   20.7998   -1.5000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
M  END
> <name>
CCI_2022

> <id>
32977

> <plate>
HYCPK24633

> <well>
A21

> <supplier_cmpd_name>
D-Erythro-dihydrosphingosine

> <ctcr_id>
13896

> <supplier_cmpd_id>
HY-W019838

> <smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W019838,D-Erythro-dihydrosphingosine,D-Erythro-dihydrosphingosine}

> <pdid>
PD013801

> <targets>
{Endogenous Metabolite,Phospholipase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 N   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
32978

> <plate>
HYCPK24642

> <well>
K4

> <supplier_cmpd_name>
7-Chloro-4-(piperazin-1-yl)quinoline

> <ctcr_id>
15453

> <supplier_cmpd_id>
HY-W020111

> <smiles>
Clc1ccc2c(ccnc2c1)N3CCNCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W020111,7-Chloro-4-(piperazin-1-yl)quinoline,7-Chloro-4-(piperazin-1-yl)quinoline}

> <pdid>
PD158357

> <targets>
{Parasite,Sirtuin}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    1.4336   -5.8620    0.0000 O   0  0
    1.1732   -4.3848    0.0000 C   0  0
    2.2152   -3.3058    0.0000 N   0  0
    3.7013   -3.5145    0.0000 C   0  0
    4.3634   -4.8550    0.0000 C   0  0
    5.8604   -4.9512    0.0000 C   0  0
    6.6921   -3.7029    0.0000 C   0  0
    6.0270   -2.3585    0.0000 C   0  0
    4.5301   -2.2622    0.0000 C   0  0
    1.5111   -1.9822    0.0000 C   0  0
    2.0241   -0.5727    0.0000 C   0  0
    1.0599    0.5764    0.0000 C   0  0
   -0.4173    0.3159    0.0000 C   0  0
   -0.9303   -1.0936    0.0000 C   0  0
    0.0339   -2.2427    0.0000 C   0  0
   -0.1750   -3.7273    0.0000 C   0  0
   -1.6248   -3.3946    0.0000 C   0  0
   -2.0891   -1.9674    0.0000 C   0  0
   -3.5763   -2.1572    0.0000 C   0  0
   -4.4846   -0.9635    0.0000 C   0  0
   -3.9050    0.4200    0.0000 N   0  0
   -2.4171    0.6098    0.0000 C   0  0
   -1.5087   -0.5839    0.0000 C   0  0
   -0.2035   -5.2149    0.0000 C   0  0
   -1.5282   -5.9203    0.0000 C   0  0
   -1.5664   -7.4206    0.0000 C   0  0
   -2.8840   -8.1376    0.0000 C   0  0
   -4.1637   -7.3550    0.0000 N   0  0
   -4.1258   -5.8555    0.0000 C   0  0
   -2.8082   -5.1385    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
32979

> <plate>
HYCPK24641

> <well>
G21

> <supplier_cmpd_name>
Linopirdine

> <ctcr_id>
16118

> <supplier_cmpd_id>
HY-W020468

> <smiles>
O=C1N(c2ccccc2)c3ccccc3C1(Cc4ccncc4)Cc5ccncc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DuP 996",HY-W020468,Linopirdine,Linopirdine}

> <pdid>
PD002692

> <targets>
{Potassium Channel,TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 O   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9992    0.0004    0.0000 O   0  0
   11.6999    2.2500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
  2 14  1  0
M  END
> <name>
CCI_2022

> <id>
32980

> <plate>
HYCPK24641

> <well>
I7

> <supplier_cmpd_name>
1-Octanol

> <ctcr_id>
13742

> <supplier_cmpd_id>
HY-W032013

> <smiles>
CC(=CCCC(=CCOC(=O)C)C)C

> <pd_targets>
{ALOX15,ALDH1A1,TRPA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Eicosanoid turnover","Voltage-gated ion channels",Lipoxygenases,"Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Biological oxidations","Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalizati
on of compounds","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","TRP channels","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins
"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,7-Dimethylocta-2,6-dienyl acetate","3,7Dimethylocta2,6dienyl acetate",16409-44-2,16409442,"3,7-Dimethyl-2,6-octadienyl acetate","3,7Dimethyl2,6octadienyl acetate",NERYLACETATE,"trans-Geraniol acet
ate","transGeraniol acetate","3,7-Dimethyl-2,6-octadien-1-ylacetate","3,7Dimethyl2,6octadien1ylacetate","1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv.","1Octanol, 3,7dimethyl, acetate, tetrad
ehydro deriv.",1-Octanol,1Octanol,3,7-d,7d,TCP2830,"Neryl acetate"}

> <pdid>
PD000936

> <targets>
{Others,Calcium Channel,Endogenous Metabolite}

> <classes>
{Others,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{7780}

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.4796   -1.3073    0.0000 Cl  0  5
    0.0000   -1.0607    0.0000 Ru  0  2
    1.0607    0.0000    0.0000 Cl  0  5
    0.0000    1.0607    0.0000 Ru  0  2
    1.1974    1.9641    0.0000 Cl  0  5
   -1.0607    0.0000    0.0000 Cl  0  5
   -1.4478    1.7661    0.0000 C   0  0
   -2.7895    2.4366    0.0000 O   0  0
   -0.1970    2.5931    0.0000 C   0  0
   -0.2886    4.0903    0.0000 O   0  0
   -0.0135   -0.4028    0.0000 C   0  0
    0.0781   -1.8999    0.0000 O   0  0
   -0.9019   -2.3977    0.0000 C   0  0
   -1.7629   -3.6260    0.0000 O   0  0
    0.5917   -2.5297    0.0000 C   0  0
    1.2237   -3.8901    0.0000 O   0  0
   -0.6728    0.1924    0.0000 C   0  0
   -1.3047    1.5528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  3  0
  4  9  1  0
  9 10  3  0
  4 11  1  0
 11 12  3  0
  2 13  1  0
 13 14  3  0
  2 15  1  0
 15 16  3  0
  2 17  1  0
 17 18  3  0
M  CHG  6   1  -1   2   2   3  -1   4   2   5  -1   6  -1
M  END
> <name>
CCI_2022

> <id>
32981

> <plate>
HYCPK24635

> <well>
I6

> <supplier_cmpd_name>
Tricarbonyldichlororuthenium(II) dimer

> <ctcr_id>
14365

> <supplier_cmpd_id>
HY-W033577

> <smiles>
[Cl-][Ru+2]1([Cl-][Ru+2]([Cl-])([Cl-]1)(C#O)(C#O)C#O)(C#O)(C#O)C#O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CORM-2,HY-W033577,"Tricarbonyldichlororuthenium(II) dimer","Tricarbonyldichlororuthenium(II) dimer"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
M  END
> <name>
CCI_2022

> <id>
32982

> <plate>
HYCPK24633

> <well>
M7

> <supplier_cmpd_name>
2-Methylbenzoxazole

> <ctcr_id>
14012

> <supplier_cmpd_id>
HY-W038287

> <smiles>
Cc1oc2ccccc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W038287,2-Methylbenzoxazole,2-Methylbenzoxazole}

> <pdid>
PD158366

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
32983

> <plate>
HYCPK24636

> <well>
M7

> <supplier_cmpd_name>
2,4-Dichlorobenzyl alcohol

> <ctcr_id>
14582

> <supplier_cmpd_id>
HY-W039454

> <smiles>
OCc1ccc(Cl)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W039454,"2,4-Dichlorobenzyl alcohol","2,4-Dichlorobenzyl alcohol"}

> <pdid>
PD006207

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1979    1.4986    0.0000 C   0  0  2  0  0  0
   -6.4957    0.7465    0.0000 O   0  0
   -5.2009    2.9995    0.0000 C   0  0  2  0  0  0
   -3.9031    3.7516    0.0000 O   0  0
   -6.5017    3.7481    0.0000 C   0  0
   -6.5046    5.2481    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  2  1  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
32984

> <plate>
HYCPK24633

> <well>
A11

> <supplier_cmpd_name>
Neopterin

> <ctcr_id>
13892

> <supplier_cmpd_id>
HY-W040055

> <smiles>
Nc1nc(O)c2nc(cnc2n1)[C@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D-(+)-Neopterin,D-erythro-Neopterin,HY-W040055,Neopterin,Neopterin}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 S   0  0
    1.3164    2.2191    0.0000 O   0  0
   -1.3163    2.2193    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 O   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -0.0934   -6.1100    0.0000 C   0  0
   -2.9351   -8.7506    0.0000 N   0  3
   -4.4272   -8.5964    0.0000 O   0  5
   -2.3230  -10.1200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
CCI_2022

> <id>
32985

> <plate>
HYCPK24646

> <well>
B4

> <supplier_cmpd_name>
Nifurtimox

> <ctcr_id>
2039

> <supplier_cmpd_id>
HY-W040073

> <smiles>
CC1C[S](=O)(=O)CCN1\N=C\c2oc(cc2)[N+]([O-])=O

> <pd_targets>
{TGR,AMPC}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{NIFURTIMOX,Lampit,"Bayer 2502",23256-30-6,23256306,"BAY 2502",CHEBI:7566,UNII-X4KCV4ZI9M,UNIIX4KCV4ZI9M,X4KCV4ZI9M,UNII-1G5DD3P35C,UNII1G5DD3P35C,1G5DD3P35C,BAYER-2502,BAYER2502,BAY-A2502,BAYA2502,BA
Y-2502,BAY2502,DNDI1613515,Nifurtimoxum,"Nifurtimox (INN:BAN)","Nifurtimoxum (INN-Latin)","Nifurtimoxum (INNLatin)","CCRIS 2201",EINECS,T5325,Prestw-1024,Nifurtimox}

> <pdid>
PD013167

> <targets>
{Lactate Dehydrogenase,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6842999}

$$$$
CCI_2022
  SciTegic11012413012D

 83 90  0  0  1  0            999 V2000
    3.9075   -3.7444    0.0000 C   0  0
    2.6060   -2.9986    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -2.5951    7.5008    0.0000 O   0  0
   -1.2942    8.2494    0.0000 C   0  0  1  0  0  0
   -1.2890    9.7494    0.0000 C   0  0
    0.0126   10.4949    0.0000 C   0  0  1  0  0  0
    0.0147   11.9958    0.0000 O   0  0
   -1.2835   12.7488    0.0000 C   0  0
   -1.2836   14.2488    0.0000 C   0  0
   -2.5827   14.9988    0.0000 C   0  0
   -2.5827   16.4988    0.0000 O   0  0
   -3.8817   14.2488    0.0000 C   0  0
   -5.1830   14.9965    0.0000 O   0  0
   -6.4810   14.2447    0.0000 C   0  0
   -3.8817   12.7488    0.0000 C   0  0
   -5.1807   11.9988    0.0000 C   0  0
   -2.5826   11.9988    0.0000 O   0  0
    1.3091    9.7405    0.0000 C   0  0  1  0  0  0
    2.6099   10.4891    0.0000 O   0  0
    2.6129   11.9899    0.0000 C   0  0
    3.9130   12.7381    0.0000 O   0  0
    1.3152   12.7421    0.0000 C   0  0
    1.3039    8.2405    0.0000 C   0  0  1  0  0  0
    2.6004    7.4860    0.0000 C   0  0
    0.0023    7.4949    0.0000 O   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0  1  0  0  0
   -2.6129   -7.4958    0.0000 O   0  0
   -1.3147   -8.2488    0.0000 C   0  0
   -1.3146   -9.7488    0.0000 C   0  0
   -0.0155  -10.4988    0.0000 C   0  0  1  0  0  0
   -0.0186  -11.9997    0.0000 O   0  0
   -1.3194  -12.7482    0.0000 C   0  0
   -1.3247  -14.2483    0.0000 C   0  0
   -2.6263  -14.9938    0.0000 C   0  0  2  0  0  0
   -3.9452  -15.7083    0.0000 C   0  0
   -1.3125  -15.7176    0.0000 O   0  0
   -3.9228  -14.2393    0.0000 C   0  0  1  0  0  0
   -5.2236  -14.9879    0.0000 O   0  0
   -5.2266  -16.4887    0.0000 C   0  0
   -6.5267  -17.2369    0.0000 O   0  0
   -3.9289  -17.2409    0.0000 C   0  0
   -3.9176  -12.7393    0.0000 C   0  0  2  0  0  0
   -5.2140  -11.9848    0.0000 C   0  0
   -2.6160  -11.9938    0.0000 O   0  0
    1.2835   -9.7488    0.0000 C   0  0
    2.5825  -10.4988    0.0000 O   0  0
    1.2835   -8.2488    0.0000 C   0  0  1  0  0  0
    2.5825   -7.4988    0.0000 C   0  0
   -0.0155   -7.4988    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0  2  0  0  0
   -5.2089   -5.9859    0.0000 O   0  0
   -3.9020   -3.7404    0.0000 C   0  0  1  0  0  0
   -5.1985   -2.9860    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    6.4964    0.7591    0.0000 C   0  0
    7.7996   -1.4883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 16  1  0
 14 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  1  1
 31 33  1  0
 33 12  1  0
 10 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38  8  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41  6  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44  4  1  0
 44 45  1  6
 46 45  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  1
 56 58  1  0
 56 59  1  0
 59 60  1  1
 60 61  1  0
 61 62  2  0
 61 63  1  0
 59 64  1  0
 64 65  1  6
 64 66  1  0
 66 54  1  0
 52 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  6
 69 71  1  0
 71 50  1  0
 48 72  1  0
 72 73  1  6
 72 74  1  0
 74 75  1  1
 74 76  1  0
 76 46  1  0
  3 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  6
 79 81  1  0
 81 82  1  1
 81 83  1  0
M  END
> <name>
CCI_2022

> <id>
32986

> <plate>
HYCPK24636

> <well>
L8

> <supplier_cmpd_name>
Chromomycin A3

> <ctcr_id>
16021

> <supplier_cmpd_id>
HY-W040129

> <smiles>
COC([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](OC5CC(O)C(OC)C(C)O5)[C@@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](OC7C[C@@H](OC8C[C@](C)(O)[C@@H](OC(=O)C)[C@H](C)O8)C(O)[C@@H](C)O7)[C@H](O)[
C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W040129,"Chromomycin A3","Chromomycin A3"}

> <pdid>
PD011225

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
32987

> <plate>
HYCPK24633

> <well>
A3

> <supplier_cmpd_name>
L-Arabinitol

> <ctcr_id>
15949

> <supplier_cmpd_id>
HY-W040141

> <smiles>
OC[C@H](O)C(O)[C@@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W040141,L-Arabinitol,L-Arabinitol}

> <pdid>
PD000463

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7977    1.4928    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
32988

> <plate>
HYCPK24635

> <well>
I12

> <supplier_cmpd_name>
Acrylodan

> <ctcr_id>
14355

> <supplier_cmpd_id>
HY-W040230

> <smiles>
CN(C)c1ccc2cc(ccc2c1)C(=O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W040230,Acrylodan,Acrylodan}

> <pdid>
PD158373

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
M  END
> <name>
CCI_2022

> <id>
32989

> <plate>
HYCPK24635

> <well>
I14

> <supplier_cmpd_name>
2,6-Dimethylpyrazine

> <ctcr_id>
14357

> <supplier_cmpd_id>
HY-W040790

> <smiles>
Cc1cncc(C)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W040790,"2,6-Dimethylpyrazine","2,6-Dimethylpyrazine"}

> <pdid>
PD158374

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  END
> <name>
CCI_2022

> <id>
32990

> <plate>
HYCPK24643

> <well>
M8

> <supplier_cmpd_name>
3,5-Di-tert-butylphenol

> <ctcr_id>
15595

> <supplier_cmpd_id>
HY-W041080

> <smiles>
CC(C)(C)c1cc(O)cc(c1)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W041080,"3,5-Di-tert-butylphenol","3,5-Di-tert-butylphenol"}

> <pdid>
PD158378

> <targets>
{Fungal,Reactive Oxygen Species}

> <classes>
{Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
CCI_2022

> <id>
32991

> <plate>
HYCPK24633

> <well>
I3

> <supplier_cmpd_name>
3-Chloro-L-tyrosine

> <ctcr_id>
13975

> <supplier_cmpd_id>
HY-W041171

> <smiles>
N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W041171,3-Chloro-L-tyrosine,3-Chloro-L-tyrosine}

> <pdid>
PD002697

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
32992

> <plate>
HYCPK24643

> <well>
M12

> <supplier_cmpd_name>
Chelidonic acid

> <ctcr_id>
15587

> <supplier_cmpd_id>
HY-W041489

> <smiles>
OC(=O)C1=CC(=O)C=C(O1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W041489,"Chelidonic acid","Chelidonic acid"}

> <pdid>
PD088213

> <targets>
{Caspase,NF-ºB}

> <classes>
{Apoptosis,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  1  0
 13 14  2  0
 14  2  1  0
M  END
> <name>
CCI_2022

> <id>
32993

> <plate>
HYCPK24635

> <well>
I16

> <supplier_cmpd_name>
3-Methylcarbazole

> <ctcr_id>
14359

> <supplier_cmpd_id>
HY-W047478

> <smiles>
Cc1ccc2[nH]c3ccccc3c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 10154",HY-W047478,3-Methylcarbazole,3-Methylcarbazole}

> <pdid>
PD158385

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
32994

> <plate>
HYCPK24633

> <well>
K15

> <supplier_cmpd_name>
(±) Anabasine

> <ctcr_id>
15963

> <supplier_cmpd_id>
HY-W052144

> <smiles>
C1CCC(NC1)c2cccnc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W052144,"(±) Anabasine","(±) Anabasine"}

> <pdid>
PD003066

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    5.1870   -6.0029    0.0000 O   0  0
    6.4884   -5.2570    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    9.0864   -5.2653    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    7.7993   -1.5112    0.0000 O   0  0
    6.4930   -3.7570    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1875   -2.6385    0.0000 C   0  0
   -3.6507   -4.0652    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 18  1  0
 24 25  2  0
 25 15  1  0
M  END
> <name>
CCI_2022

> <id>
32995

> <plate>
HYCPK24643

> <well>
D3

> <supplier_cmpd_name>
MT 63-78

> <ctcr_id>
15524

> <supplier_cmpd_id>
HY-W058849

> <smiles>
Oc1cccc(O)c1c2ccc(cc2)c3ccc4[nH]cc(C#N)c4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W058849,"MT 63-78","MT 63-78"}

> <pdid>
PD158408

> <targets>
{AMPK,Apoptosis,mTOR}

> <classes>
{Apoptosis,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -3.9038    5.2491    0.0000 C   0  0
   -2.6072    6.0033    0.0000 C   0  0
   -2.6120    7.5033    0.0000 C   0  0
   -1.3153    8.2575    0.0000 Cl  0  0
   -3.9134    8.2492    0.0000 C   0  0
   -5.2100    7.4951    0.0000 C   0  0
   -5.2053    5.9951    0.0000 C   0  0
   -6.5122    8.2414    0.0000 C   0  0
   -7.8136    8.9872    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
M  END
> <name>
CCI_2022

> <id>
32996

> <plate>
HYCPK24637

> <well>
K21

> <supplier_cmpd_name>
HTL14242

> <ctcr_id>
14732

> <supplier_cmpd_id>
HY-W062697

> <smiles>
Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HTL0014242,HY-W062697,HTL14242,HTL14242}

> <pdid>
PD143623

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    1.2443   -5.8182    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 P   0  0
   -1.2969  -10.5958    0.0000 O   0  0
   -2.7643  -10.2859    0.0000 O   0  0
   -3.2299   -8.8602    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
CCI_2022

> <id>
32997

> <plate>
HYCPK24636

> <well>
A7

> <supplier_cmpd_name>
(S)-Tenofovir

> <ctcr_id>
16003

> <supplier_cmpd_id>
HY-W074930

> <smiles>
C[C@@H](Cn1cnc2c(N)ncnc12)OCP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(S)-GS 1278",(S)-PMPA,(S)-TDF,HY-W074930,(S)-Tenofovir,(S)-Tenofovir}

> <pdid>
PD001133

> <targets>
{HBV,HIV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
M  END
> <name>
CCI_2022

> <id>
32998

> <plate>
HYCPK24636

> <well>
M17

> <supplier_cmpd_name>
3-Pentanol

> <ctcr_id>
14578

> <supplier_cmpd_id>
HY-W087988

> <smiles>
CCC(O)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W087988,3-Pentanol,3-Pentanol}

> <pdid>
PD158426

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5992    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <name>
CCI_2022

> <id>
32999

> <plate>
HYCPK24635

> <well>
I18

> <supplier_cmpd_name>
Tridecane

> <ctcr_id>
15998

> <supplier_cmpd_id>
HY-W088037

> <smiles>
CCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W088037,Tridecane,Tridecane}

> <pdid>
PD087269

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  0  0            999 V2000
   24.2913   -0.7502    0.0000 Cl  0  0
   21.7913   -0.7502    0.0000 Cl  0  0
   19.2913   -0.7502    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 N   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   16.7907   -2.2500    0.0000 N   0  0
   15.4917   -1.5000    0.0000 C   0  0
   15.4916    0.0000    0.0000 C   0  0
   14.1926    0.7500    0.0000 C   0  0
   12.8936    0.0000    0.0000 C   0  0
   11.5945    0.7500    0.0000 C   0  0
   10.2955    0.0000    0.0000 C   0  0
    8.9964    0.7500    0.0000 C   0  0
    7.6974    0.0000    0.0000 C   0  0
    7.6974   -1.5000    0.0000 C   0  0
    6.3984   -2.2500    0.0000 N   0  0
    8.9965   -2.2500    0.0000 C   0  0
   10.2955   -1.5000    0.0000 C   0  0
   11.5945   -2.2500    0.0000 N   0  0
   12.8936   -1.5000    0.0000 C   0  0
   14.1926   -2.2500    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  5  1  0
 20 14  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 27  1  0
 33 34  2  0
 34 35  1  0
 35 25  1  0
 35 36  2  0
 36 22  1  0
M  CHG  2   3  -1   5   1
M  END
> <name>
CCI_2022

> <id>
33000

> <plate>
HYCPK24646

> <well>
B19

> <supplier_cmpd_name>
Acriflavine (hydrochloride)

> <ctcr_id>
15882

> <supplier_cmpd_id>
HY-W088075

> <smiles>
Cl.Cl.[Cl-].C[n+]1c2cc(N)ccc2cc3ccc(N)cc13.Nc4ccc5cc6ccc(N)cc6nc5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acriflavinium (chloride hydrochloride)",HY-W088075,"Acriflavine (hydrochloride)","Acriflavine (hydrochloride)"}

> <pdid>
PD051638

> <targets>
{Bacterial,HIF/HIF Prolyl-Hydroxylase,SARS-CoV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
33001

> <plate>
HYCPK24636

> <well>
K19

> <supplier_cmpd_name>
2-Ethyl-6-methylphenol

> <ctcr_id>
14565

> <supplier_cmpd_id>
HY-W089538

> <smiles>
CCc1cccc(C)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W089538,2-Ethyl-6-methylphenol,2-Ethyl-6-methylphenol}

> <pdid>
PD158429

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
M  END
> <name>
CCI_2022

> <id>
33002

> <plate>
HYCPK24635

> <well>
M13

> <supplier_cmpd_name>
Violuric acid

> <ctcr_id>
14407

> <supplier_cmpd_id>
HY-W097009

> <smiles>
ON=C1C(=O)NC(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W097009,"Violuric acid","Violuric acid"}

> <pdid>
PD158433

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
   -0.2091   -6.3568    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    2.1621   -7.4180    0.0000 O   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
CCI_2022

> <id>
33003

> <plate>
HYCPK24633

> <well>
A13

> <supplier_cmpd_name>
L-Prolylglycine

> <ctcr_id>
13894

> <supplier_cmpd_id>
HY-WAA0142

> <smiles>
OC(=O)CNC(=O)[C@@H]1CCCN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-WAA0142,L-Prolylglycine,L-Prolylglycine}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 C   0  0
    2.6031   -1.5008    0.0000 O   0  0
    3.9032   -2.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
M  END
> <name>
CCI_2022

> <id>
33004

> <plate>
HYCPK24633

> <well>
C13

> <supplier_cmpd_name>
4,4-Dimethoxy-2-butanone

> <ctcr_id>
13913

> <supplier_cmpd_id>
HY-Y0035

> <smiles>
COC(CC(=O)C)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y0035,"4,4-Dimethoxy-2-butanone","4,4-Dimethoxy-2-butanone"}

> <pdid>
PD158439

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3033    3.5223    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  2  0
  1  8  1  0
  8  9  1  0
M  END
> <name>
CCI_2022

> <id>
33005

> <plate>
HYCPK24636

> <well>
A19

> <supplier_cmpd_name>
5-Hydroxymethylfurfural

> <ctcr_id>
13712

> <supplier_cmpd_id>
HY-Y0051

> <smiles>
c1(oc(cc1)C=O)CO

> <pd_targets>
{TSHR,AQP1,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Other ion channels","Glycoprotein hormone receptors",Aquaporins}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Infectious disease","Aquaporin-mediated transport","Biological oxidations","Leishmania infection","Passive transport by Aquaporins","Phase I - Funct
ionalization of compounds","Leishmania parasite growth and survival","Ethanol oxidation","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytoki
nes production"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{HYDROXYMETHYL2FURALDEHYD,5-HYDROXYMETHYLFURFURAL,5HYDROXYMETHYLFURFURAL,67-47-0,67470,5-(hydroxymethyl)furan-2-carbaldehyde,5(hydroxymethyl)furan2carbaldehyde,5-Hydroxymethyl-2-furaldehyde,5Hydroxyme
thyl2furaldehyde,5-(Hydroxymethyl)furfural,5(Hydroxymethyl)furfural,5-(Hydroxymethyl)-2-furaldehyde,5(Hydroxymethyl)2furaldehyde,Hydroxymethylfurfural,5-(Hydroxymethyl)-2-furfural,5(Hydroxymethyl)2fur
fural,5-Oxymethylfurfu,5Oxymethylfurfu,T2943}

> <pdid>
PD056346

> <targets>
{Others,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{237332}

$$$$
CCI_2022
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
33006

> <plate>
HYCPK24636

> <well>
A9

> <supplier_cmpd_name>
Phenothiazine

> <ctcr_id>
1922

> <supplier_cmpd_id>
HY-Y0055

> <smiles>
N1c2ccccc2Sc3ccccc13

> <pd_targets>
{RORC,BCHE,ACHE,ALOX12,SNCA,NOX1,MAPT,CNR1,ALOX15,LEF,POLB,KMT2A,MEN1,CYP3A4,GAA,PTGS1,PTGS2,CYP1A2,SLC6A3,ADORA3,HTR2C,ALOX5,SLC6A2,MAOA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Membrane receptor","Epigenetic regulator",Transporter,"Nuclear receptor",Hydrolase,Isomerase,"Family A G protein-couple
d receptor",Oxidoreductase,Protease,Reader,"Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Metallo protease",Bromodoma
in,"Cytochrome P450 family 3","Cytochrome P450 family 1","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Lipid-like ligand receptor (family A GPCR)","Metallo prote
ase MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone recep
tor subfamily 1 group F member 3","Cannabinoid receptor","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Adenosine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Acetylcholine turnover","Eicosanoid turnover","NADPH oxidases","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","SLC 
superfamily of solute carriers","Catecholamine turnover","1F. Retinoic acid-related orphans",Lipoxygenases,"Cannabinoid receptors","CYP3 family",Cyclooxygenase,"CYP1 family","SLC6 neurotransmitter tra
nsporter family","Adenosine receptors","5-Hydroxytryptamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Metabolism of proteins",Disease,"Neuronal System","Signal Transduction","DNA Repair","RNA Polymerase II Transcription","Metabolism of lipids","Amyloid fi
ber formation","Infectious disease","Transmission across Chemical Synapses","Signaling by GPCR","Base Excision Repair","Diseases of metabolism","Biological oxidations","Disorders of transmembrane tran
sporters","Generic Transcription Pathway","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Neurotransmitter receptors and postsynaptic sign
al transmission","GPCR downstream signalling","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Fatty acid metabolism","Phase I - 
Functionalization of compounds","SLC transporter disorders","GPCR ligand binding","Transcriptional regulation by RUNX3","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Killing m
echanisms","Activation of NMDA receptors and postsynaptic events","G alpha (i) signalling events","Uptake and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch repl
acement pathway","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dysto
nia infantile (PKDYS)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","RUNX3 Regulates Immune Response and Cell Migration","Syn
thesis of PC","Biosynthesis of DPAn-3 SPMs","WNT5:FZD7-mediated leishmania damping","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","
Glycogen storage disease type II (GAA)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)",Xenobiotics,"Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Biogenic amines 
are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins",
"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Adenosine P1 receptors","Serotonin receptors","Biosynthesis of DPAn-3-derived 13-series resolvin
s"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{10H-Phenothiazine,10HPhenothiazine,92-84-2,92842,Thiodiphenylamine,"Dibenzo-1,4-thiazine","Dibenzo1,4thiazine",Feeno,Dibenzothiazine,Nemazine,Phenosan,Phenthiazine,Penthazine,Souframine,Agrazine,Anti
verm,Contaverm,Fenoverm,Fentiazin,Helmetina,Lethelmin,Nemazene,Nexarbol,P,T0776,SAM001246855,Phenothiazine,CPD000059045}

> <pdid>
PD000166

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{7108}

$$$$
CCI_2022
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
M  END
> <name>
CCI_2022

> <id>
33007

> <plate>
HYCPK24638

> <well>
L21

> <supplier_cmpd_name>
Cinnamyl Alcohol

> <ctcr_id>
12943

> <supplier_cmpd_id>
HY-Y0078

> <smiles>
C1=CC=C(C=C1)C=CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-phenylprop-2-en-1-ol,3phenylprop2en1ol,"2-Propen-1-ol, 3-phenyl-","2Propen1ol, 3phenyl","trans-cinnamic alcohol","transcinnamic alcohol","trans-cinnamyl alcohol","transcinnamyl alcohol",3-phenyl-2-
propene-1-ol,3phenyl2propene1ol,"Styryl alcohol",3-Phenyl-2-propenol,3Phenyl2propenol,DSSTox_CID_21491,DSSToxCID21491,DSSTox-CID-21491,"DSSTox CID 21491",DSSTox_RID_79750,DSSToxRID79750,DSSTox-RID-797
50,"DSSTox RID 79750",DSSTox_GSID_41491,DSSToxGSID41491,DSSTox-GSID-41491,"DSSTox GSID 41491","Phenylallyl alcohol",C,T5S1550,"Cinnamyl alcohol"}

> <pdid>
PD014530

> <targets>
{Others,PPAR}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{308}

$$$$
CCI_2022
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    2.6413   -2.1054    0.0000 O   0  0
    1.6421    0.6933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  3  1  0
M  END
> <name>
CCI_2022

> <id>
33008

> <plate>
HYCPK24635

> <well>
M21

> <supplier_cmpd_name>
Tropinone

> <ctcr_id>
14415

> <supplier_cmpd_id>
HY-Y0135

> <smiles>
CN1C2CCC1CC(=O)C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y0135,Tropinone,Tropinone}

> <pdid>
PD008390

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    0.2419   -6.9346    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  7  1  0
M  END
> <name>
CCI_2022

> <id>
33009

> <plate>
HYCPK24633

> <well>
C8

> <supplier_cmpd_name>
3-Indoleacetonitrile

> <ctcr_id>
13921

> <supplier_cmpd_id>
HY-Y0136

> <smiles>
N#CCc1c[nH]c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y0136,3-Indoleacetonitrile,3-Indoleacetonitrile}

> <pdid>
PD124092

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
 10 11  1  0
M  END
> <name>
CCI_2022

> <id>
33010

> <plate>
HYCPK24633

> <well>
C10

> <supplier_cmpd_name>
Pyrocatechuic acid

> <ctcr_id>
703

> <supplier_cmpd_id>
HY-Y0202

> <smiles>
OC(=O)c1cccc(O)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,3-Dihydroxybenzoic acid","2,3Dihydroxybenzoic acid",303-38-8,303388,"Pyrocatechuic acid","o-Pyrocatechuic acid","oPyrocatechuic acid","2-Pyrocatechuic acid","2Pyrocatechuic acid","3-Hydroxysalicyl
ic acid","3Hydroxysalicylic acid",DOBK,"Benzoic acid, 2,3-dihydroxy-","Benzoic acid, 2,3dihydroxy",DHBA,"dihydroxybenzoic acid","Resorcylic acid","Catecholcarboxylic a",T4810,212061,"PYROCATECHUIC ACI
D"}

> <pdid>
PD002117

> <targets>
{Endogenous Metabolite}

> <classes>
{antioxidant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{19}

$$$$
CCI_2022
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5992    0.0004    0.0000 O   0  0
   11.6999    2.2500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
  6 15  1  0
  2 16  1  0
M  END
> <name>
CCI_2022

> <id>
33011

> <plate>
HYCPK24646

> <well>
A6

> <supplier_cmpd_name>
Farnesol

> <ctcr_id>
16215

> <supplier_cmpd_id>
HY-Y0248A

> <smiles>
CC(=CCC\C(=C\CC\C(=C\CO)\C)\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y0248A,Farnesol,Farnesol}

> <pdid>
PD000655

> <targets>
{Antibiotic,Bacterial,Endogenous Metabolite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
M  END
> <name>
CCI_2022

> <id>
33012

> <plate>
HYCPK24633

> <well>
I11

> <supplier_cmpd_name>
Oxalic Acid

> <ctcr_id>
13743

> <supplier_cmpd_id>
HY-Y0262

> <smiles>
C(=O)(C(=O)O)O

> <pd_targets>
{NCE103,CA4,RORC,FFP,FTL,MAPT,ALDH1A1,KDM4E,HTT,MAPK1,NPSR1,KMT2A,MEN1,MITF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Other cytosolic protein","Epigenetic regulator","Membrane receptor",Lyase,"Nuclear receptor",Transferase,Oxidoreductase,Eraser,Kinase,"Family A G
 protein-coupled receptor",Reader,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","Peptide receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1 grou
p F","Jumonji domain-containing","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Neurope
ptide receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1F. Retinoic acid-related orphans","1.14.11.- H
istone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Transport of small molecules","Gene expression (Transcription)","Vesicle-mediated transport","Neuronal System",Metabolism,"Immune System",Disease,"Metabolism of proteins","O2/CO2 exchange in erythro
cytes","RNA Polymerase II Transcription","Membrane Trafficking","Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","Infectious disease","Post-translational protein 
modification","Erythrocytes take up carbon dioxide and release oxygen","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Leishmania infection",SUMOylation,"Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Activati
on of NMDA receptors and postsynaptic events","Ethanol oxidation","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","SUMO E3 ligases
 SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma
 membrane","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of transcription factors","Activation of AMPK downstream of NMDARs","MAP kinase activation","ADORA2B mediat
ed anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oxalic acid","ethanedioic acid",144-62-7,144627,Aktisal,Aquisal,"Oxiric acid",Oxalsaeure,Oxaalzuur,"Kyselina stavelova","Acide oxalique","Acido ossalico","Acidum oxalicum","Caswell No. 625","Oxaalzu
ur (Dutch)","Oxalsaeure (German)",NCI-C55209,NCIC55209,Eth,T2O2680,"Oxalic acid"}

> <pdid>
PD006668

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{971}

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
CCI_2022

> <id>
33013

> <plate>
HYCPK24640

> <well>
F3

> <supplier_cmpd_name>
Isatin

> <ctcr_id>
11066

> <supplier_cmpd_id>
HY-Y0265

> <smiles>
C1=CC=C2C(=C1)C(=O)C(=O)N2

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Isomerase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isatin,91-56-5,91565,"1H-Indole-2,3-dione","1HIndole2,3dione","Indoline-2,3-dione","Indoline2,3dione","2,3-Indolinedione","2,3Indolinedione","INDOLE-2,3-DIONE","INDOLE2,3DIONE",Isatine,"2,3-Dioxoindo
line","2,3Dioxoindoline",Pseudoisatin,"Isatic acid lactam",Isotin,"2,3-Diketoindoline","2,3Diketoindoline","Isatinic acid anhydride","2,3-Ketoindoline","2,3Ketoindoline",o-Aminobenzoylf,oAminobenzoylf
,T6862}

> <pdid>
PD008558

> <targets>
{MAO,Apoptosis,Monoamine Oxidase}

> <classes>
{Metabolism,Apoptosis,Neuronal Signaling}

> <pubchem_cids>
{7054}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 S   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
M  END
> <name>
CCI_2022

> <id>
33014

> <plate>
HYCPK24633

> <well>
G13

> <supplier_cmpd_name>
Urea

> <ctcr_id>
4608

> <supplier_cmpd_id>
HY-Y0271

> <smiles>
S=C(Nc1ccccc1)Nc2sccn2

> <pd_targets>
{KMT2A,ALDH1A1,ALD,CYP2D6,CYP3A4,CYP1A2,TGR,BLM,THPO,RAB9A,MEN1,NPC1,HTT,CYP2C19,PKM,LMNA,MAPK1,NFKB1,SMN1,NPSR1,CYP2C9,LEF,GAA,PYK,PMP22,FFP,HSD17B10,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein",Transporter,"Other nuclear protein","Other cytosolic protein","Membrane receptor",Reader,Oxidoreductase,"Cytochrome P450",Hydrolase,Kinase,"Family
 A G protein-coupled receptor",Protease,Transferase,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Methyl-lysine/arginine binding protei
n","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Tu
dor domain","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Atypical protein kinase group","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2C19
","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 2C9","Metallo protease M34 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinas
e FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","3
.2.1.- Glycosidases","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family","SLC65 NPC-type cholesterol transporters","CMGC: Containing CDK",M
APK,GSK3,"CLK families","Neuropeptide S receptor",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfa
mily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"DNA Repair",Hemostasis,"Signal Transduction","Transport of small molecules","Cell Cycle","Immune System","Metabolism of RNA",Disease,"Developmental Biolo
gy","RNA Polymerase II Transcription","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Plas
ma lipoprotein assembly",remodeling,"and clearance","Metabolism of carbohydrates",Mitotic,"Innate Immune System","Cytokine Signaling in Immune system","Metabolism of non-coding RNA","Infectious diseas
e","Diseases of metabolism","Nervous system development","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of special
ized proresolving mediators (SPMs)","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Rho GTPase cycle","Plasma lipoprotein clearance","Glucose metabolism","M Phase","Toll-like Recep
tor Cascades","Signaling by Interleukins","snRNP Assembly","Leishmania infection","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Branched-chain amino acid catabolism","Transcriptional regulation by RUNX1","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived S
PMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RHOBTB GTPase Cycle","LDL clearance","Transcriptional Regulation by MECP2",Glycolysis,"Mitotic Metaphase and Anaphas
e","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Glycogen storage diseases","Transcriptional
 Regulation by TP53","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function",Xenobiotics,"Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","RHOBTB
3 ATPase cycle","Regulation of MECP2 expression and activity","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania
 parasite infection","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylat
ed by CYP1A2","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP kinase activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory c
ytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ 
Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1-phenyl-3-(2-thiazolyl)-2-thiourea,1phenyl3(2thiazolyl)2thiourea,14901-16-7,14901167,"Thiourea, N-phenyl-N'-2-thiazolyl-","Thiourea, NphenylN'2thiazolyl",1-Phenyl-3-(thiazol-2-yl)thiourea,1Phenyl3(t
hiazol2yl)thiourea,PHENYLTHIAZOLYLTHIOUREA,1-Phenyl-3-(2-thiazolyl)thiourea,1Phenyl3(2thiazolyl)thiourea,"1-phenyl-3-(1,3-thiazol-2-yl)thiourea","1phenyl3(1,3thiazol2yl)thiourea",Urea,1-phenyl-3-(2-th
iazo,1phenyl3(2thiazo,NSC139257,"NSC 139257","U 14624"}

> <pdid>
PD015136

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{719408}

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  0
  3  9  1  0
M  END
> <name>
CCI_2022

> <id>
33015

> <plate>
HYCPK24641

> <well>
G18

> <supplier_cmpd_name>
p-Hydroxybenzaldehyde

> <ctcr_id>
12716

> <supplier_cmpd_id>
HY-Y0313

> <smiles>
C1=CC(=CC=C1C=O)O

> <pd_targets>
{ALDH5A1,ABAT}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{Enzymes,"GABA turnover"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Degradation of GABA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYBENZALDEHYD,4-hydroxybenzaldehyde,4hydroxybenzaldehyde,p-Hydroxybenzaldehyde,pHydroxybenzaldehyde,123-08-0,123080,4-Formylphenol,4Formylphenol,p-Formylphenol,pFormylphenol,"Benzaldehyde, 4-hyd
roxy-","Benzaldehyde, 4hydroxy",p-Oxybenzaldehyde,pOxybenzaldehyde,Parahydroxybenzaldehyde,4-HYDROXY-BENZALDEHYDE,4HYDROXYBENZALDEHYDE,"Benzaldehyde, p-hydroxy-","Benzaldehyde, phydroxy","4-Hydroxy be
nzaldehyde","4Hydroxy benzaldehyde",USAF,T2S1814}

> <pdid>
PD006812

> <targets>
{GABA transaminase,Endogenous Metabolite,GABA Receptor}

> <classes>
{Metabolism,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{126}

$$$$
CCI_2022
  SciTegic11012413012D

 13 13  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
CCI_2022

> <id>
33016

> <plate>
HYCPK24633

> <well>
A4

> <supplier_cmpd_name>
D-Tyrosine

> <ctcr_id>
15950

> <supplier_cmpd_id>
HY-Y0444

> <smiles>
N[C@H](Cc1ccc(O)cc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y0444,D-Tyrosine,D-Tyrosine}

> <pdid>
PD007194

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  5  3  0  0  0  0            999 V2000
    5.1000    1.1254    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.5993    0.0004    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
> <name>
CCI_2022

> <id>
33017

> <plate>
HYCPK24633

> <well>
A10

> <supplier_cmpd_name>
Trimethylammonium chloride

> <ctcr_id>
13859

> <supplier_cmpd_id>
HY-Y0504

> <smiles>
Cl.CN(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Trimethylamine hydrochloride",593-81-7,593817,"TRIMETHYLAMMONIUM CHLORIDE","N,N-dimethylmethanamine hydrochloride","N,Ndimethylmethanamine hydrochloride","Trimethylamine monohydrochloride","Methanam
ine, N,N-dimethyl-, hydrochloride","Methanamine, N,Ndimethyl, hydrochloride","Trimethylamine HCl",N,N-dimethylme,Ndimethylme,T4827}

> <pdid>

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10313079}

$$$$
CCI_2022
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    7.6943   -3.3789    0.0000 (E) 0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
A    1
(E)
M  END
> <name>
CCI_2022

> <id>
33018

> <plate>
HYCPK24644

> <well>
L12

> <supplier_cmpd_name>
trans-Chalcone

> <ctcr_id>
16191

> <supplier_cmpd_id>
HY-Y0598

> <smiles>
['(E)'].O=C(\C=C\c1ccccc1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y0598,trans-Chalcone,trans-Chalcone}

> <pdid>
PD056533

> <targets>
{Apoptosis,Fatty Acid Synthase (FASN),Fungal}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
M  END
> <name>
CCI_2022

> <id>
33019

> <plate>
HYCPK24635

> <well>
A12

> <supplier_cmpd_name>
1,3,5-Trimethoxybenzene

> <ctcr_id>
1888

> <supplier_cmpd_id>
HY-Y0678

> <smiles>
COc1cc(OC)cc(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-TRIMETHOXYBENZEN,5TRIMETHOXYBENZEN,"5 TRIMETHOXYBENZEN","1,3,5-Trimethoxybenzene","1,3,5Trimethoxybenzene","1,3,5 Trimethoxybenzene",621-23-8,621238,"621 23 8","Phloroglucinol trimethyl ether",sym-
Trimethoxybenzene,symTrimethoxybenzene,"sym Trimetho",231043,"1,3,5-TRIMETHOXYBENZENE"}

> <pdid>
PD002112

> <targets>
{Others}

> <classes>
{spasmolytic,Others}

> <pubchem_cids>
{69301}

$$$$
CCI_2022
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
CCI_2022

> <id>
33020

> <plate>
HYCPK24633

> <well>
A14

> <supplier_cmpd_name>
Pyruvic acid

> <ctcr_id>
13853

> <supplier_cmpd_id>
HY-Y0781

> <smiles>
CC(=O)C(O)=O

> <pd_targets>
{SLC16A7,ABAT}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Transferase,"SLC superfamily of solute carriers","SLC16 family of monocarboxylate transporters"}

> <pathway_chembl>
{Enzymes,"GABA turnover"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Degradation of GABA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pyruvic acid","2-Oxopropanoic acid","2Oxopropanoic acid",127-17-3,127173,"2-Oxopropionic acid","2Oxopropionic acid","Pyroracemic acid","acetylformic acid","alpha-ketopropionic acid","alphaketopropio
nic acid","Propanoic acid, 2-oxo-","Propanoic acid, 2oxo","2-Ketopropionic acid","2Ketopropionic acid",2-Oxopropanoate,2Oxopropanoate,"2-oxo-propionic acid","2oxopropionic acid",2-Oxopropansaeure,2Oxo
propansaeure,2,T4804}

> <pdid>
PD010233

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1060}

$$$$
CCI_2022
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
CCI_2022

> <id>
33021

> <plate>
HYCPK24633

> <well>
I7

> <supplier_cmpd_name>
Levulinic acid

> <ctcr_id>
7974

> <supplier_cmpd_id>
HY-Y0839

> <smiles>
CC(=O)CCC(O)=O

> <pd_targets>
{LMNA,SLC15A2,CALM1,CASQ1,CALB2}

> <pathway_gtopdb>
{"Other nuclear protein",Transporter,"Unclassified protein","Electrochemical transporter","SLC superfamily of solute carriers","SLC15 family of peptide transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC15 family of peptide transporters"}

> <pathway_reactome>
{"Cell Cycle","Transport of small molecules","Neuronal System","Muscle contraction",Mitotic,"SLC-mediated transmembrane transport","Transmission across Chemical Synapses","Cardiac conduction","M Phase
","Transport of inorganic cations/anions and amino acids/oligopeptides","Neurotransmitter receptors and postsynaptic signal transmission","Ion homeostasis","Mitotic Metaphase and Anaphase","Proton/oli
gopeptide cotransporters","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Post NMDA receptor activation events","Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation thr
ough NMDA receptor-mediated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LEVULINIC ACID","4-Oxopentanoic acid","4Oxopentanoic acid",123-76-2,123762,"Laevulinic acid","Pentanoic acid, 4-oxo-","Pentanoic acid, 4oxo","4-Oxovaleric acid","4Oxovaleric acid","Levulic acid","3-
Acetylpropionic acid","3Acetylpropionic acid","4-Ketovaleric acid","4Ketovaleric acid",LEVA,"4-oxo-pentanoic acid","4oxopentanoic acid","gamma-Ketovaleric acid","gammaKetovaleric acid","Acetopropionic
 acid",NSC3716}

> <pdid>
PD008114

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{11579}

$$$$
CCI_2022
  SciTegic11012413012D

  3  1  0  0  0  0            999 V2000
    3.8000    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 O   0  0
  2  3  1  0
M  END
> <name>
CCI_2022

> <id>
33022

> <plate>
HYCPK24640

> <well>
D21

> <supplier_cmpd_name>
Hydroxyamine (hydrochloride)

> <ctcr_id>
15138

> <supplier_cmpd_id>
HY-Y0882

> <smiles>
Cl.NO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y0882,"Hydroxyamine (hydrochloride)","Hydroxyamine (hydrochloride)"}

> <pdid>
PD015272

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
M  END
> <name>
CCI_2022

> <id>
33023

> <plate>
HYCPK24635

> <well>
A16

> <supplier_cmpd_name>
Melamine

> <ctcr_id>
14264

> <supplier_cmpd_id>
HY-Y1117

> <smiles>
Nc1nc(N)nc(N)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y1117,Melamine,Melamine}

> <pdid>
PD087907

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
CCI_2022

> <id>
33024

> <plate>
HYCPK24633

> <well>
M9

> <supplier_cmpd_name>
6-Methyluracil

> <ctcr_id>
15972

> <supplier_cmpd_id>
HY-Y1125

> <smiles>
CC1=CC(=O)NC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pseudothymine,HY-Y1125,6-Methyluracil,6-Methyluracil}

> <pdid>
PD001856

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
CCI_2022

> <id>
33025

> <plate>
HYCPK24633

> <well>
C7

> <supplier_cmpd_name>
Diphenyl disulfide

> <ctcr_id>
13920

> <supplier_cmpd_id>
HY-Y1177

> <smiles>
S(Sc1ccccc1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y1177,"Diphenyl disulfide","Diphenyl disulfide"}

> <pdid>
PD158449

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <name>
CCI_2022

> <id>
33026

> <plate>
HYCPK24635

> <well>
A22

> <supplier_cmpd_name>
Ethyl pyruvate

> <ctcr_id>
14268

> <supplier_cmpd_id>
HY-Y1362

> <smiles>
CCOC(=O)C(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y1362,"Ethyl pyruvate","Ethyl pyruvate"}

> <pdid>
PD008930

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
M  END
> <name>
CCI_2022

> <id>
33027

> <plate>
HYCPK24633

> <well>
G9

> <supplier_cmpd_name>
2,6-Dibromophenol

> <ctcr_id>
13962

> <supplier_cmpd_id>
HY-Y1667

> <smiles>
Oc1c(Br)cccc1Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y1667,"2,6-Dibromophenol","2,6-Dibromophenol"}

> <pdid>
PD158453

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8992    0.7496    0.0000 O   0  0
   15.5999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <name>
CCI_2022

> <id>
33028

> <plate>
HYCPK24646

> <well>
E14

> <supplier_cmpd_name>
Tridecanoic acid

> <ctcr_id>
16225

> <supplier_cmpd_id>
HY-Y1718

> <smiles>
CCCCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"N-Tridecanoic acid",HY-Y1718,"Tridecanoic acid","Tridecanoic acid"}

> <pdid>
PD156167

> <targets>
{Bacterial,Endogenous Metabolite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    1.4996    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
M  END
> <name>
CCI_2022

> <id>
33029

> <plate>
HYCPK24640

> <well>
D19

> <supplier_cmpd_name>
²-Aminopropionitrile

> <ctcr_id>
15136

> <supplier_cmpd_id>
HY-Y1750

> <smiles>
NCCC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-Y1750,²-Aminopropionitrile,²-Aminopropionitrile}

> <pdid>
PD029229

> <targets>
{Monoamine Oxidase}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0  1  0  0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -7.0620   -6.0033    0.0000 C   0  0
   -5.9567   -7.0173    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0  2  0  0  0
    7.7935    3.0231    0.0000 O   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  2 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  6
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 22  1  0
 29 30  2  0
M  END
> <name>
CCI_2022

> <id>
33030

> <plate>
HYCPK22151

> <well>
E9

> <supplier_cmpd_name>
Calcipotriol

> <ctcr_id>
1744

> <supplier_cmpd_id>
HY-10001

> <smiles>
C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O)C4=C

> <pd_targets>
{VDR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{Calcipotriol,calcipotriene,Dovonex,Daivonex,Psorcutan,Sorilux,112965-21-6,112965216,"112965 21 6",Calcitrene,"MC 903",MC-903,MC903,"Calcipotriol hydrate",UNII-143NQ3779B,UNII143NQ3779B,"UNII 143NQ377
9B",CHEBI:50749,"Dovonex (TN)",143NQ3779B,1,SAM001246670,Prestw-1257,CPD000466353,Calcipotriene}

> <pdid>
PD003124

> <targets>
{VD/VDR}

> <classes>
{Vitamin D Related}

> <pubchem_cids>
{5288783}

$$$$
CCI_2022
  SciTegic11012413012D

 44 45  0  0  1  0            999 V2000
    0.3616   -2.3708    0.0000 C   0  0
   -0.7754   -1.3924    0.0000 O   0  0
   -0.4984    0.0754    0.0000 C   0  0  1  0  0  0
   -1.2162    1.3168    0.0000 C   0  0
   -2.6280    1.5907    0.0000 C   0  0
   -2.7631    3.0393    0.0000 C   0  0
   -3.9483    3.8428    0.0000 C   0  0
   -5.3505    3.3100    0.0000 C   0  0
   -3.5850    5.2732    0.0000 C   0  0
   -4.2960    6.5241    0.0000 C   0  0  2  0  0  0
   -5.7887    6.6721    0.0000 C   0  0
   -3.3095    7.6610    0.0000 C   0  0  2  0  0  0
   -3.8449    9.0622    0.0000 O   0  0
   -1.7645    7.4650    0.0000 C   0  0  2  0  0  0
   -0.9754    8.7407    0.0000 C   0  0
   -0.8960    6.1654    0.0000 C   0  0
    0.6437    6.3230    0.0000 C   0  0
    1.0081    7.2542    0.0000 C   0  0
    1.6802    5.1479    0.0000 C   0  0
    1.3155    3.6613    0.0000 C   0  0
   -0.1809    3.7692    0.0000 O   0  0
   -0.8362    5.1185    0.0000 C   0  0
    2.4548    2.5818    0.0000 C   0  0
    3.4132    2.8672    0.0000 O   0  0
    2.1003    1.0908    0.0000 O   0  0
    0.6545    1.0143    0.0000 C   0  0  2  0  0  0
    0.1264    2.4253    0.0000 C   0  0  1  0  0  0
   -1.3532    2.6721    0.0000 C   0  0
    1.0800    3.5841    0.0000 C   0  0  1  0  0  0
    0.5531    4.9885    0.0000 O   0  0
    2.5553    3.8598    0.0000 C   0  0  2  0  0  0
    3.5308    2.7203    0.0000 C   0  0
    3.0551    5.2750    0.0000 C   0  0  1  0  0  0
    2.4053    6.0350    0.0000 O   0  0
    3.9891    4.1274    0.0000 C   0  0
    5.4638    4.4018    0.0000 C   0  0  1  0  0  0
    6.1137    3.6418    0.0000 O   0  0
    5.9635    5.8161    0.0000 C   0  0  2  0  0  0
    7.4382    6.0904    0.0000 C   0  0
    4.9886    6.9560    0.0000 C   0  0  2  0  0  0
    3.5139    6.6817    0.0000 O   0  0
    5.4915    8.3701    0.0000 C   0  0
    6.9666    8.6423    0.0000 C   0  0
    4.5185    9.5117    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26  3  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 33  1  0
 40 42  1  6
 42 43  1  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
33031

> <plate>
HYCPK22151

> <well>
B9

> <supplier_cmpd_name>
Bafilomycin A1

> <ctcr_id>
8253

> <supplier_cmpd_id>
HY-100558

> <smiles>
CO[C@H]1\C=C\C=C(/C)C[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(/OC)C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@H](O2)C(C)C

> <pd_targets>
{ATP6AP1,VATB,ADORA3,P2RX3,ATP6V1A}

> <pathway_gtopdb>
{Transporter,Enzyme,"Membrane receptor","Ion channel","Unclassified protein","Primary active transporter","Family A G protein-coupled receptor","Ligand-gated ion channel","F-type and V-type ATPases","
Small molecule receptor (family A GPCR)","P2X receptor","V-type ATPase","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,"G protein-coupled receptors","Ligand-gated ion channels","F-type and V-type ATPases","Adenosine receptors","P2X receptors","V-type ATPase"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Platelet homeostasis","Signaling by Insulin receptor","GPCR ligand binding","Platelet calcium homeostasi
s","Insulin receptor recycling","Class A/1 (Rhodopsin-like receptors)","Elevation of cytosolic Ca2+ levels","Nucleotide-like (purinergic) receptors","Adenosine P1 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{88899-55-2,88899552,"88899 55 2",MFCD06795130,CHEMBL290814,CHEBI:22689,Bafilomycin,NSC381866,"Bafilomycin A1/","Bafilomycin A1 from Streptomyces griseus",BSPBio_001470,BSPBio001470,BSPBio-001470,"BSP
Bio 001470",MEGxm0_000385,MEGxm0000385,MEGxm0-000385,"MEGxm0 000385",MEGxm000038,11038,"bafilomycin A1"}

> <pdid>
PD007277

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial,Proton Pump}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{6436223}

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 S   0  0
   -3.8715   -2.2237    0.0000 O   0  0
   -6.5041   -2.2329    0.0000 O   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 C   0  0
   -9.0971    0.7229    0.0000 C   0  0
  -10.4014    1.4638    0.0000 C   0  0
  -11.6952    0.7049    0.0000 C   0  0
  -11.6848   -0.7951    0.0000 C   0  0
  -10.3806   -1.5361    0.0000 C   0  0
   -9.0868   -0.7771    0.0000 C   0  0
  -12.9778   -1.5572    0.0000 N   0  3
  -12.9653   -3.0571    0.0000 O   0  0
  -14.2833   -0.8184    0.0000 O   0  5
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26  9  1  0
 26 27  2  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
M  CHG  4   1  -1   2   1  23   1  25  -1
M  END
> <name>
CCI_2022

> <id>
33032

> <plate>
HYCPK22151

> <well>
E3

> <supplier_cmpd_name>
Ubiquitin Isopeptidase Inhibitor I, G5

> <ctcr_id>
15258

> <supplier_cmpd_id>
HY-100738

> <smiles>
[O-][N+](=O)c1ccc(\C=C\2/CS(=O)(=O)C\C(=C/c3ccc(cc3)[N+](=O)[O-])\C2=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC144303,HY-100738,"Ubiquitin Isopeptidase Inhibitor I, G5","Ubiquitin Isopeptidase Inhibitor I, G5"}

> <pdid>
PD053706

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  3  1  0
M  END
> <name>
CCI_2022

> <id>
33033

> <plate>
HYCPK22151

> <well>
D10

> <supplier_cmpd_name>
2-(Methylamino)-1H-purin-6(7H)-one

> <ctcr_id>
15744

> <supplier_cmpd_id>
HY-101412

> <smiles>
CNC1=NC(=O)c2[nH]cnc2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N2-methylguanine,HY-101412,2-(Methylamino)-1H-purin-6(7H)-one,2-(Methylamino)-1H-purin-6(7H)-one}

> <pdid>
PD063925

> <targets>
{Bacterial,DNA/RNA Synthesis,Endogenous Metabolite}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.5010   -3.7399    0.0000 C   0  0
    7.7998   -2.9895    0.0000 C   0  0
    7.8001   -4.4895    0.0000 C   0  0
    9.0989   -3.7395    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   14.2975   -3.7341    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  2  0
 27 19  1  0
M  END
> <name>
CCI_2022

> <id>
33034

> <plate>
HYCPK22151

> <well>
A2

> <supplier_cmpd_name>
SR-18292

> <ctcr_id>
11861

> <supplier_cmpd_id>
HY-101491

> <smiles>
CC(C)(C)N(Cc1ccc(C)cc1)CC(O)COc3cccc2nccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R1829,SR-18292,SR18292,2095432-55-4,2095432554,"SR 18292",1-((1H-indol-4-yl)oxy)-3-(tert-butyl(4-methylbenzyl)amino)propan-2-ol,1((1Hindol4yl)oxy)3(tertbutyl(4methylbenzyl)amino)propan2ol,SCHEMBL2051
0353,BCP29112,EX-A3384,EXA3384,s8528,CCG-268246,CCG268246,AK686239,BS-16567,BS16567,HY-101491,HY101491,"SR 18292;",SR-18292;,SR18292;,CS-0021545,CS0021545,T4353}

> <pdid>
PD060414

> <targets>
{PGC-1¦Á,Autophagy,PGC-1±}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{129896798}

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
M  END
> <name>
CCI_2022

> <id>
33035

> <plate>
HYCPK22153

> <well>
A5

> <supplier_cmpd_name>
INF39

> <ctcr_id>
13410

> <supplier_cmpd_id>
HY-101868

> <smiles>
CCOC(=O)C(=C)Cc1ccccc1Cl

> <pd_targets>
{NLRP3}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","NOD-like receptor family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{INF39,866028-26-4,866028264,"Ethyl 2-(2-chlorobenzyl)acrylate","Ethyl 2(2chlorobenzyl)acrylate",INF-39,"ethyl 2-((2-chlorophenyl)methyl)prop-2-enoate","ethyl 2((2chlorophenyl)methyl)prop2enoate","INF
 39",SCHEMBL4697641,CHEMBL4105117,"Benzenepropanoic acid, 2-chloro-alpha-methylene-, ethyl ester","Benzenepropanoic acid, 2chloroalphamethylene, ethyl ester",AMY23750,BCP28974,EX-A2010,EXA2010,AKOS034
83407,T4217}

> <pdid>
PD080236

> <targets>
{NLRP3,NOD-like Receptor (NLR)}

> <classes>
{Immunology/Inflammation,NF-¦ÊB}

> <pubchem_cids>
{69150705}

$$$$
CCI_2022
  SciTegic11012413012D

 22 20  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6016   -2.9971    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  3
    1.2993    3.7521    0.0000 C   0  0
    1.2992    5.2529    0.0000 C   0  0
    2.5978    6.0037    0.0000 Cl  0  0
   -1.2999    3.7508    0.0000 C   0  0
   -1.3014    5.2516    0.0000 C   0  0
   -2.6007    6.0012    0.0000 Cl  0  0
   -0.0007    4.5008    0.0000 O   0  5
    7.6078    0.0006    0.0000 Cl  0  0
    5.1078    0.0006    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  6
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
M  CHG  2  13   1  20  -1
M  END
> <name>
CCI_2022

> <id>
33036

> <plate>
HYCPK22151

> <well>
D3

> <supplier_cmpd_name>
PX-478

> <ctcr_id>
11503

> <supplier_cmpd_id>
HY-10231

> <smiles>
c1cc(ccc1C[C@@H](C(=O)O)N)[N+](CCCl)(CCCl)[O-].Cl.Cl

> <pd_targets>
{HIF1A}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{"X478 2HC",PX-478,PX478,685898-44-6,685898446,"PX-478 2HCl","PX478 2HCl",UNII-T23U22X160,UNIIT23U22X160,"PX 478","PX-478 HCl","PX478 HCl",CHEMBL4061538,T23U22X160,"685898-44-6 (HCl)","685898446 (HCl)
","L-Phenylalanine, 4-(bis(2-chloroethyl)oxidoaMino)-, (Hydrochloride) (1","LPhenylalanine, 4(bis(2chloroethyl)oxidoaMino), (Hydrochloride) (1","PX-478 dihydrochloride","PX478 dihydrochloride",4-(Bis(
2-chloroethyl),4(Bis(2chloroethyl),T6961}

> <pdid>
PD062187

> <targets>
{HIF-1¦Á,Autophagy,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11234794}

$$$$
CCI_2022
  SciTegic11012413012D

 60 66  0  0  0  0            999 V2000
   10.5190    5.3715    0.0000 C   0  0
   10.8360    3.9054    0.0000 C   0  0
    9.7248    2.8978    0.0000 C   0  0
   10.0418    1.4317    0.0000 C   0  0
    8.9306    0.4241    0.0000 C   0  0
   11.4700    0.9731    0.0000 N   0  0
   12.5813    1.9806    0.0000 C   0  0
   14.0112    1.5247    0.0000 S   0  0
   15.1216    2.5344    0.0000 C   0  0
   16.5515    2.0785    0.0000 C   0  0
   16.8710    0.6129    0.0000 O   0  0
   17.6619    3.0882    0.0000 N   0  0
   19.0894    2.6331    0.0000 C   0  0
   20.2999    3.5189    0.0000 N   0  0
   21.5164    2.6414    0.0000 C   0  0
   21.0449    1.2309    0.0000 C   0  0
   21.9287    0.0179    0.0000 C   0  0
   21.3211   -1.3544    0.0000 C   0  0
   22.2027   -2.5679    0.0000 C   0  0
   21.5926   -3.9382    0.0000 C   0  0
   20.1008   -4.0950    0.0000 C   0  0
   19.2190   -2.8814    0.0000 C   0  0
   17.7261   -3.0352    0.0000 O   0  0
   16.8457   -1.8198    0.0000 C   0  0
   15.3553   -1.9733    0.0000 C   0  0
   14.3516   -0.8586    0.0000 C   0  0
   13.0002   -1.4796    0.0000 N   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   13.1381   -2.9605    0.0000 N   0  0
   14.6053   -3.2723    0.0000 N   0  0
   19.8293   -1.5111    0.0000 C   0  0
   19.5578    1.2081    0.0000 S   0  0
   12.2642    3.4468    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 45  1  0
 51 52  2  0
 44 53  1  0
 53 54  2  0
 53 55  1  0
 55 37  1  0
 55 41  2  0
 27 56  1  0
 56 57  2  0
 57 25  1  0
 22 58  2  0
 58 18  1  0
 16 59  1  0
 59 13  1  0
  7 60  2  0
 60  2  1  0
M  END
> <name>
CCI_2022

> <id>
33037

> <plate>
HYCPK22152

> <well>
A4

> <supplier_cmpd_name>
PROTAC Sirt2 Degrader-1

> <ctcr_id>
15945

> <supplier_cmpd_id>
HY-103636

> <smiles>
Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCNC(=O)COc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)c3)s2)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103636,"PROTAC Sirt2 Degrader-1","PROTAC Sirt2 Degrader-1"}

> <pdid>
PD102751

> <targets>
{PROTAC,Sirtuin}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8979    3.7504    0.0000 C   0  0
   -5.1969    4.5004    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 O   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -11.6897    3.7702    0.0000 C   0  0
  -12.9914    3.0247    0.0000 C   0  0
  -14.2878    3.7792    0.0000 C   0  0
  -14.2827    5.2792    0.0000 C   0  0
  -12.9811    6.0247    0.0000 C   0  0
  -11.6846    5.2703    0.0000 N   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0  1  0  0  0
   -1.3973   -8.3594    0.0000 C   0  0
   -1.8609   -9.7860    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 C   0  0
   -3.8244   -8.3594    0.0000 N   0  0
   -5.2482   -7.8874    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
 28 14  1  0
 12 29  2  0
 29  6  1  0
 29 30  1  0
 30 31  2  0
 31  4  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 37  1  0
 41 42  1  0
M  END
> <name>
CCI_2022

> <id>
33038

> <plate>
HYCPK22151

> <well>
D4

> <supplier_cmpd_name>
Pyrotinib

> <ctcr_id>
15860

> <supplier_cmpd_id>
HY-104065

> <smiles>
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\[C@H]5CCCN5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SHR-1258,HY-104065,Pyrotinib,Pyrotinib}

> <pdid>
PD064821

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   10.0963   -3.2657    0.0000 Na  0  3
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 S   0  0
    3.9195   -5.8781    0.0000 N   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.6414   -8.4636    0.0000 C   0  0
    4.2492   -9.8349    0.0000 C   0  0
    5.7408   -9.9941    0.0000 C   0  0
    6.6244   -8.7820    0.0000 C   0  0
    6.0165   -7.4107    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 23 18  1  0
 11 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  CHG  1   1   1
M  END
> <name>
CCI_2022

> <id>
33039

> <plate>
HYCPK22151

> <well>
D9

> <supplier_cmpd_name>
A 83-01 (sodium salt)

> <ctcr_id>
16158

> <supplier_cmpd_id>
HY-10432A

> <smiles>
[Na+].Cc1cccc(n1)c2nn(cc2c3ccnc4ccccc34)C(=S)Nc5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10432A,"A 83-01 (sodium salt)","A 83-01 (sodium salt)"}

> <pdid>
PD012947

> <targets>
{ALK,TGF-² Receptor}

> <classes>
{Protein Tyrosine Kinase/RTK,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 52 55  0  0  1  0            999 V2000
    2.6304   11.9895    0.0000 C   0  0
    2.6316   10.4895    0.0000 C   0  0
    1.7658    9.9891    0.0000 C   0  0
    3.9315    9.7393    0.0000 C   0  0
    3.9327    8.2384    0.0000 C   0  0  2  0  0  0
    2.6318    7.4901    0.0000 N   0  0
    1.3327    8.2417    0.0000 C   0  0
    1.3340    9.2417    0.0000 O   0  0
    0.0318    7.4934    0.0000 C   0  0  2  0  0  0
    0.0268    5.9925    0.0000 C   0  0
   -1.2750    5.2456    0.0000 C   0  0
   -1.2799    3.7448    0.0000 C   0  0
    0.0150    2.9878    0.0000 C   0  0
    0.0070    1.4878    0.0000 C   0  0
   -1.2961    0.7448    0.0000 C   0  0
   -2.5911    1.5018    0.0000 C   0  0
   -2.5830    3.0018    0.0000 C   0  0
   -1.2673    8.2450    0.0000 N   0  0
   -2.5682    7.4967    0.0000 C   0  0
   -2.5701    5.9967    0.0000 O   0  0
   -3.8672    8.2483    0.0000 C   0  0
   -5.1682    7.4999    0.0000 N   0  0
   -6.4676    8.2493    0.0000 C   0  0
   -7.7663    7.4987    0.0000 C   0  0
   -7.7656    5.9987    0.0000 O   0  0
   -6.4663    5.2493    0.0000 C   0  0
   -5.1676    5.9999    0.0000 C   0  0
    5.2317    7.4868    0.0000 C   0  0
    5.2305    6.4868    0.0000 O   0  0
    6.5327    8.2352    0.0000 N   0  0
    7.8317    7.4835    0.0000 C   0  0  1  0  0  0
    7.8267    5.9827    0.0000 C   0  0
    6.5250    5.2358    0.0000 C   0  0
    5.2263    5.9866    0.0000 C   0  0
    3.9268    5.2374    0.0000 C   0  0
    3.9258    3.7374    0.0000 C   0  0
    5.2244    2.9866    0.0000 C   0  0
    6.5239    3.7357    0.0000 C   0  0
    9.1327    8.2319    0.0000 C   0  0
    9.1339    9.2319    0.0000 O   0  0
   10.4317    7.4802    0.0000 N   0  0
   11.7326    8.2286    0.0000 C   0  0  1  0  0  0
   11.7314    9.7294    0.0000 C   0  0
   10.4316   10.4796    0.0000 C   0  0
   10.4304   11.9796    0.0000 C   0  0
    9.5658    9.9792    0.0000 C   0  0
   13.0317    7.4769    0.0000 C   0  0
   13.0298    5.9769    0.0000 O   0  0
   14.3326    8.2253    0.0000 C   0  0  1  0  0  0
   15.6307    7.4737    0.0000 C   0  0
   13.5843    9.3922    0.0000 C   0  0
   15.0843    9.3901    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 42 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 49  1  0
M  END
> <name>
CCI_2022

> <id>
33040

> <plate>
HYCPK22151

> <well>
A10

> <supplier_cmpd_name>
Carfilzomib

> <ctcr_id>
5576

> <supplier_cmpd_id>
HY-10455

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4

> <pd_targets>
{PSMB5,PSMB2,PSMB1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,CTSB,ADRM1,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,P
SMD11,PSMD12,PSMD13,PSMD14,PSMD2,PSMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1,GSTO1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Cytochrome P450",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Threonine protease","Cytochrome P450 family 3","Cysteine protease","Metallo protease","Potassium 
channels","Threonine protease PBT clan","Cytochrome P450 family 3A","Cysteine protease CA clan","Metallo protease MP clan","Voltage-gated potassium channel","Threonine protease T1A subfamily","Cytochr
ome P450 3A4","Cysteine protease C1A family","Metallo protease M67 family","Threonine protease T1B subfamily","Metallo protease M67A subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Peptidases and proteinases","2.5.1.18 Glutathione transferases","Voltage-gated ion channels","PB: Threonine (T) Peptidases","CA: Cysteine (C) Peptidases","Potassium channels",
"T1: Proteasome","C1: Papain","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Muscle contraction",Mitotic,"Innate Immune System","Cytokine Signaling in Immune system","Cardiac conduction","Regulation of mitotic cell cycle","Toll-like Receptor Casc
ades","Signaling by Interleukins","Phase 3 - rapid repolarisation","APC/C-mediated degradation of cell cycle proteins","Trafficking and processing of endosomal TLR","Interleukin-12 family signaling","
Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Interleukin-12 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Gene and protein expression by JAK-STAT
 signaling after Interleukin-12 stimulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cycl
in A"}

> <broad_targets>
{PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{Carfilzomib,868540-17-4,868540174,Kyprolis,"Carfilzomib (PR-171)","Carfilzomib (PR171)",PR-171,PR171,UNII-72X6E3J5AR,UNII72X6E3J5AR,72X6E3J5AR,CHEMBL451887,CHEBI:65347,NCGC00249613-01,NCGC0024961301,
DSSTox_CID_28616,DSSToxCID28616,DSSTox-CID-28616,"DSSTox CID 28616",DSSTox_RID_82886,DSSToxRID82886,DSSTox-RID-82886,"DSSTox RID 82886",DSSTox_GSID_48690,DSSToxGSID48690,DSSTox-GSID-48690,"DSSTox GSID
 48690",CAS-868540-17-4,CAS868540174,"Carfilzomib (USAN:INN",T1795,758252,S2853,"NSC 758252"}

> <pdid>
PD004089

> <targets>
{Apoptosis,Autophagy,Proteasome}

> <classes>
{Proteasome inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11556711}

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    1.3130    3.7515    0.0000 C   0  0
    0.0115    3.0058    0.0000 O   0  0
    0.0056    1.5050    0.0000 C   0  0
   -1.2949    0.7574    0.0000 C   0  0
   -1.2977   -0.7426    0.0000 C   0  0
    0.0000   -1.4950    0.0000 C   0  0
    1.3005   -0.7475    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6015   -2.9986    0.0000 C   0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 N   0  0
    1.3089   -5.2523    0.0000 C   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
   -1.2892   -5.2597    0.0000 C   0  0
   -1.2934   -3.7597    0.0000 C   0  0
    0.0035   -3.0060    0.0000 C   0  0
    1.3046   -3.7523    0.0000 C   0  0
   -2.5953   -3.0130    0.0000 S   0  0
   -2.5991   -1.5130    0.0000 O   0  0
   -1.2983   -2.2595    0.0000 O   0  0
   -3.8934   -3.7662    0.0000 C   0  0
   -5.1941   -3.0191    0.0000 C   0  0
   -6.4915   -3.7720    0.0000 C   0  0
   -6.4882   -5.2720    0.0000 C   0  0
   -5.1875   -6.0191    0.0000 C   0  0
   -3.8901   -5.2662    0.0000 C   0  0
   -5.1810   -7.5199    0.0000 C   0  0
   -6.4771   -8.2751    0.0000 O   0  0
   -3.8786   -8.2656    0.0000 N   0  0
   -3.8722   -9.7656    0.0000 C   0  0
   -2.5825   -7.5105    0.0000 C   0  0
    5.2019   -2.9934    0.0000 C   0  0
    5.2002   -1.4934    0.0000 N   0  0
    6.5020   -3.7416    0.0000 O   0  0
    1.3032    0.7525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 19 13  1  0
 17 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  2  0
  7 37  2  0
 37  3  1  0
M  END
> <name>
CCI_2022

> <id>
33041

> <plate>
HYCPK22151

> <well>
D7

> <supplier_cmpd_name>
GSK256066

> <ctcr_id>
3580

> <supplier_cmpd_id>
HY-10469

> <smiles>
COc1cccc(Nc2c(cnc3c(C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C)C)C(N)=O)c1

> <pd_targets>
{PDE4B,PDE4A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 4B","Phosphodiesterase 4A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{PDE4A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{GSK256066,801312-28-7,801312287,GSK-256066,UNII-2D6GK059SR,UNII2D6GK059SR,"GSK 256066","GSK256066 free base",2D6GK059SR,CHEMBL570015,"801312-28-7 (free base)","801312287 (free base)",C27H26N4O5S,3gwt
,cc-33,cc33,MLS006011116,SCHEMBL1148649,DTXSID30230090,HMS3656P03,AOB87102,BCP02627,EX-A2066,EXA2066,ZINC6717510,S2620}

> <pdid>
PD010917

> <targets>
{PDE,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9827968}

$$$$
CCI_2022
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    7.7751  -15.0212    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 N   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.3737  -15.0265    0.0000 O   0  0
   10.3716  -16.5273    0.0000 N   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6698  -18.7805    0.0000 C   0  0
   12.9688  -19.5305    0.0000 C   0  0
   14.2679  -18.7805    0.0000 C   0  0
   14.2679  -17.2805    0.0000 C   0  0
   12.9689  -16.5305    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
M  END
> <name>
CCI_2022

> <id>
33042

> <plate>
HYCPK22151

> <well>
G5

> <supplier_cmpd_name>
RHC 80267

> <ctcr_id>
15259

> <supplier_cmpd_id>
HY-107416

> <smiles>
O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C2CCCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{U-57908,HY-107416,"RHC 80267","RHC 80267"}

> <pdid>
PD018358

> <targets>
{Acyltransferase,COX,mAChR,Phospholipase}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.7935    2.9971    0.0000 C   0  0
    7.7930    1.4971    0.0000 N   0  0
    9.0921    0.7470    0.0000 C   0  0
    6.4935    0.7463    0.0000 C   0  0
    6.4930   -0.7546    0.0000 C   0  0
    5.1935   -1.5053    0.0000 O   0  0
    5.1930   -3.0062    0.0000 N   0  0
    3.8934   -3.7570    0.0000 C   0  0
    3.8973   -5.2579    0.0000 C   0  0
    5.1986   -6.0056    0.0000 C   0  0
    5.2025   -7.5065    0.0000 C   0  0
    6.5020   -8.2557    0.0000 C   0  0
    6.5029   -9.7557    0.0000 C   0  0
    5.2043  -10.5065    0.0000 C   0  0
    5.2052  -12.0065    0.0000 O   0  0
    3.9048   -9.7572    0.0000 C   0  0
    3.9039   -8.2572    0.0000 C   0  0
    2.5921   -3.0092    0.0000 C   0  0
    2.5932   -1.5091    0.0000 C   0  0
    1.2948   -0.7582    0.0000 C   0  0
   -0.0048   -1.5072    0.0000 C   0  0
   -0.0060   -3.0072    0.0000 C   0  0
    1.2925   -3.7582    0.0000 C   0  0
    1.2913   -5.2582    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
33043

> <plate>
HYCPK22152

> <well>
C7

> <supplier_cmpd_name>
Eplivanserin (mixture)

> <ctcr_id>
14784

> <supplier_cmpd_id>
HY-10792A

> <smiles>
CN(C)CCO\N=C(\C=C\c1ccc(O)cc1)/c2ccccc2F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SR-46349 (mixture)",HY-10792A,"Eplivanserin (mixture)","Eplivanserin (mixture)"}

> <pdid>
PD066320

> <targets>
{5-HT Receptor,Serotonin Transporter}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
NDECELCVNVACTGCL (Disulfide bridge: Cys4-Cys12; Cys7-Cys15)
M  END
> <name>
CCI_2022

> <id>
33044

> <plate>
HYCPK22152

> <well>
A7

> <supplier_cmpd_name>
Plecanatide

> <ctcr_id>
16241

> <supplier_cmpd_id>
HY-108741

> <smiles>
['NDECELCVNVACTGCL (Disulfide bridge: Cys4-Cys12; Cys7-Cys15)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108741,Plecanatide,Plecanatide}

> <pdid>
PD071828

> <targets>
{Guanylate Cyclase}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.8969    2.2508    0.0000 C   0  0
    2.5968    2.9990    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <name>
CCI_2022

> <id>
33045

> <plate>
HYCPK22151

> <well>
C11

> <supplier_cmpd_name>
N-Acetylcysteine amide

> <ctcr_id>
15612

> <supplier_cmpd_id>
HY-110256

> <smiles>
CC(=O)N[C@@H](CS)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110256,"N-Acetylcysteine amide","N-Acetylcysteine amide"}

> <pdid>
PD079841

> <targets>
{Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0  1  0  0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5992    0.0004    0.0000 O   0  0
   14.2999    2.2500    0.0000 O   0  0
   10.4030   -1.5008    0.0000 C   0  0
   11.7031   -2.2490    0.0000 O   0  0
    9.1053   -2.2531    0.0000 O   0  0
    5.2030   -1.5008    0.0000 C   0  0
    6.5032   -2.2490    0.0000 O   0  0
    3.9053   -2.2531    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
33046

> <plate>
HYCPK22152

> <well>
B5

> <supplier_cmpd_name>
DUPA

> <ctcr_id>
15938

> <supplier_cmpd_id>
HY-111606

> <smiles>
OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111606,DUPA,DUPA}

> <pdid>

> <targets>
{Ligand for Target Protein for PROTAC}

> <classes>
{PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 58  0  0  0  0            999 V2000
   11.6435   12.7668    0.0000 C   0  0
   10.3460   12.0141    0.0000 O   0  0
   10.3482   10.5133    0.0000 C   0  0
    9.0518    9.7587    0.0000 C   0  0
    9.0570    8.2588    0.0000 C   0  0
    7.7583    7.5065    0.0000 O   0  0
    6.4577    8.2539    0.0000 C   0  0
   10.3586    7.5132    0.0000 C   0  0
   10.3669    6.0124    0.0000 C   0  0
   11.6703    5.2683    0.0000 C   0  0
   11.6786    3.7675    0.0000 S   0  0
   10.3835    3.0108    0.0000 O   0  0
   10.3755    4.5106    0.0000 O   0  0
   12.9820    3.0235    0.0000 C   0  0
   12.9903    1.5227    0.0000 C   0  0
   14.2919    0.7772    0.0000 C   0  0
   14.2971   -0.7228    0.0000 C   0  0
   13.0006   -1.4773    0.0000 C   0  0
   13.0090   -2.9781    0.0000 O   0  0
   14.3117   -3.7217    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.6938    0.7682    0.0000 C   0  0
   11.6551    8.2678    0.0000 C   0  0
   12.9590    7.5247    0.0000 O   0  0
   14.2543    8.2811    0.0000 C   0  0
   11.6498    9.7678    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 39  1  0
 45 46  2  0
 38 47  1  0
 47 48  2  0
 47 49  1  0
 49 31  1  0
 49 35  2  0
 21 50  2  0
 50 15  1  0
  8 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  2  0
 54  3  1  0
M  END
> <name>
CCI_2022

> <id>
33047

> <plate>
HYCPK22151

> <well>
H9

> <supplier_cmpd_name>
PROTAC B-Raf degrader 1

> <ctcr_id>
15943

> <supplier_cmpd_id>
HY-111758

> <smiles>
COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(NCC(=O)NCC(=O)Nc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)c2)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111758,"PROTAC B-Raf degrader 1","PROTAC B-Raf degrader 1"}

> <pdid>
PD126285

> <targets>
{PROTAC,Raf}

> <classes>
{MAPK/ERK Pathway,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 66 68  0  0  1  0            999 V2000
    1.2854   -8.2477    0.0000 C   0  0
    2.5873   -7.5027    0.0000 C   0  0
    2.5908   -6.5027    0.0000 C   0  0
    3.8847   -8.2572    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.0243   -5.7563    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5273    0.0000 O   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   12.9658  -19.5343    0.0000 O   0  0
   12.9637  -21.0352    0.0000 C   0  0
   14.2619  -21.7882    0.0000 C   0  0
   15.5622  -21.0405    0.0000 O   0  0
   14.2598  -23.2891    0.0000 N   0  0
   15.5580  -24.0422    0.0000 C   0  0
   15.5558  -25.5430    0.0000 C   0  0
   16.8540  -26.2961    0.0000 C   0  0
   16.8519  -27.7969    0.0000 O   0  0
   18.1501  -28.5500    0.0000 C   0  0
   19.4493  -27.8000    0.0000 C   0  0
   20.7483  -28.5501    0.0000 C   0  0
   22.0496  -27.8023    0.0000 C   0  0
   23.3483  -28.5546    0.0000 C   0  0
   24.6496  -27.8069    0.0000 C   0  0
   24.6522  -26.3069    0.0000 O   0  0
   25.9482  -28.5592    0.0000 C   0  0
   27.2500  -27.8138    0.0000 C   0  0
   28.5464  -28.5684    0.0000 C   0  0
   28.5412  -30.0683    0.0000 C   0  0
   27.2395  -30.8138    0.0000 C   0  0
   25.9431  -30.0593    0.0000 C   0  0
   27.2343  -32.3146    0.0000 C   0  0
   28.5302  -33.0700    0.0000 C   0  0
   25.9324  -33.0597    0.0000 C   0  0
   27.2283  -33.8146    0.0000 C   0  0
   29.8487  -27.8225    0.0000 C   0  0
   29.8549  -26.3225    0.0000 C   0  0
   31.1449  -28.5774    0.0000 C   0  0
   31.1507  -27.0776    0.0000 C   0  0
   20.7482  -30.0501    0.0000 C   0  0
   19.4492  -30.8000    0.0000 C   0  0
   18.1502  -30.0500    0.0000 C   0  0
   16.8520  -30.8031    0.0000 C   0  0
   16.8541  -32.3031    0.0000 O   0  0
   15.5516  -30.0554    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 49 57  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 42 61  2  0
 61 62  1  0
 62 63  2  0
 63 40  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
M  END
> <name>
CCI_2022

> <id>
33048

> <plate>
HYCPK22151

> <well>
H7

> <supplier_cmpd_name>
PROTAC RAR Degrader-1

> <ctcr_id>
15942

> <supplier_cmpd_id>
HY-111844

> <smiles>
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCC(=O)NCCCOc2cc(\C=C\C(=O)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)ccc2C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111844,"PROTAC RAR Degrader-1","PROTAC RAR Degrader-1"}

> <pdid>
PD126279

> <targets>
{PROTAC,RAR/RXR,SNIPER}

> <classes>
{Metabolic Enzyme/Protease,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 83 90  0  0  1  0            999 V2000
   15.1185   21.9070    0.0000 C   0  0
   13.6551   22.2365    0.0000 C   0  0
   13.2077   23.6691    0.0000 C   0  0
   14.2272   24.7705    0.0000 C   0  0
   15.6910   24.4392    0.0000 C   0  0
   16.1387   23.0075    0.0000 C   0  0
   17.6024   22.6793    0.0000 C   0  0
   18.6184   23.7828    0.0000 C   0  0
   20.0821   23.4547    0.0000 O   0  0
   18.1708   25.2145    0.0000 C   0  0
   16.7071   25.5427    0.0000 C   0  0
   13.7827   26.2039    0.0000 C   0  0
   12.3203   26.5375    0.0000 C   0  0
   11.8780   27.9708    0.0000 C   0  0
   12.8980   29.0706    0.0000 C   0  0
   12.4584   30.5056    0.0000 O   0  0
   13.4806   31.6045    0.0000 C   0  0
   13.0409   33.0395    0.0000 C   0  0
   14.0632   34.1384    0.0000 N   0  0
   15.5250   33.8023    0.0000 C   0  0
   13.6235   35.5733    0.0000 C   0  0
   12.1616   35.9094    0.0000 O   0  0
   14.6457   36.6722    0.0000 C   0  0
   14.2061   38.1072    0.0000 O   0  0
   15.2283   39.2061    0.0000 C   0  0
   14.7886   40.6411    0.0000 C   0  0
   15.8108   41.7400    0.0000 O   0  0
   15.3712   43.1750    0.0000 C   0  0
   16.3934   44.2739    0.0000 C   0  0
   15.9538   45.7088    0.0000 N   0  0
   16.9760   46.8077    0.0000 C   0  0
   18.4378   46.4716    0.0000 O   0  0
   16.5363   48.2427    0.0000 C   0  0
   17.5564   49.3425    0.0000 C   0  0
   17.1140   50.7758    0.0000 C   0  0
   15.6516   51.1094    0.0000 C   0  0
   14.6315   50.0096    0.0000 C   0  0
   15.0739   48.5763    0.0000 C   0  0
   15.2061   52.5426    0.0000 C   0  0
   16.2243   53.6441    0.0000 O   0  0
   13.7404   52.8747    0.0000 N   0  0
   12.8094   51.6986    0.0000 C   0  0  1  0  0  0
   13.4651   50.3495    0.0000 C   0  0
   11.3094   51.6932    0.0000 C   0  0  2  0  0  0
   10.6651   50.3356    0.0000 N   0  0
   11.5167   49.0998    0.0000 C   0  0
   13.0119   49.2198    0.0000 O   0  0
   10.8732   47.7439    0.0000 C   0  0  2  0  0  0
    9.3780   47.6239    0.0000 C   0  0
   11.7248   46.5081    0.0000 N   0  0
   11.0816   45.1530    0.0000 C   0  0
   10.3700   52.8626    0.0000 C   0  0
    9.3959   52.6365    0.0000 O   0  0
   10.6985   54.3261    0.0000 N   0  0
    9.9077   55.6040    0.0000 C   0  0
    8.4075   55.5591    0.0000 C   0  0
    7.6994   54.2367    0.0000 C   0  0
    8.4883   52.9599    0.0000 O   0  0
    7.7782   51.6386    0.0000 C   0  0
    6.2001   54.1888    0.0000 C   0  0
    5.4090   55.4632    0.0000 C   0  0
    6.1171   56.7855    0.0000 C   0  0
    5.3259   58.0599    0.0000 C   0  0
    6.0340   59.3823    0.0000 C   0  0
    7.5333   59.4302    0.0000 C   0  0
    8.3244   58.1558    0.0000 C   0  0
    7.6163   56.8335    0.0000 C   0  0
   12.0476   54.9818    0.0000 C   0  0
   11.9307   56.4784    0.0000 C   0  0
   13.1670   57.3278    0.0000 C   0  0
   14.5208   56.6818    0.0000 C   0  0
   14.6383   55.1864    0.0000 C   0  0
   13.4014   54.3359    0.0000 C   0  0
   15.7578   57.5317    0.0000 C   0  0
   16.9941   58.3812    0.0000 N   0  0
   14.3605   28.7369    0.0000 C   0  0
   14.8028   27.3036    0.0000 C   0  0
   11.7439   24.0005    0.0000 C   0  0
   10.7233   22.9012    0.0000 C   0  0
    9.2610   23.2353    0.0000 C   0  0
    8.8192   24.6687    0.0000 C   0  0
    9.8397   25.7681    0.0000 C   0  0
   11.3020   25.4340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  0
 44 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 56  1  0
 67 62  1  0
 54 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 41  1  0
 73 68  1  0
 71 74  1  0
 74 75  3  0
 15 76  1  0
 76 77  2  0
 77 12  1  0
  3 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 78  1  0
M  END
> <name>
CCI_2022

> <id>
33049

> <plate>
HYCPK22152

> <well>
D8

> <supplier_cmpd_name>
PROTAC ER± Degrader-1

> <ctcr_id>
15939

> <supplier_cmpd_id>
HY-112098

> <smiles>
CC\C(=C(/c1ccc(O)cc1)\c2ccc(OCCN(C)C(=O)COCCOCCNC(=O)c3ccc(cc3)C(=O)N4[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc5c(OC)ccc6ccccc56)c7ccc(cc47)C#N)cc2)\c8ccccc8

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112098,"PROTAC ER± Degrader-1","PROTAC ER± Degrader-1"}

> <pdid>
PD102262

> <targets>
{Estrogen Receptor/ERR,PROTAC}

> <classes>
{Others,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    8.1851   -8.6948    0.0000 N   0  0
    7.0226   -7.7470    0.0000 C   0  0
    7.1061   -6.2493    0.0000 N   0  0
    5.7131   -5.7282    0.0000 C   0  0
    4.7596   -6.8697    0.0000 N   0  0
    5.5724   -8.1304    0.0000 S   0  0
    5.3265   -4.2780    0.0000 C   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.9992   -1.7673    0.0000 O   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.3786    3.8595    0.0000 C   0  0
   -1.8372    5.2877    0.0000 C   0  0
   -3.3372    5.2929    0.0000 N   0  0
   -4.2151    6.5101    0.0000 C   0  0  2  0  0  0
   -3.8459    7.9459    0.0000 C   0  0
   -5.1219    8.7343    0.0000 C   0  0
   -6.2661    7.7644    0.0000 N   0  0
   -5.6973    6.3765    0.0000 C   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 13  1  0
 20 21  2  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 29 35  1  0
 35 26  1  0
 35 36  2  0
M  END
> <name>
CCI_2022

> <id>
33050

> <plate>
HYCPK22151

> <well>
H2

> <supplier_cmpd_name>
Ceftobiprole

> <ctcr_id>
14613

> <supplier_cmpd_id>
HY-112579

> <smiles>
Nc1nc(ns1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN([C@@H]5CCNC5)C4=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ro 63-9141","BAL 9141",HY-112579,Ceftobiprole,Ceftobiprole}

> <pdid>
PD016248

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5913    5.1459    0.0000 Cl  0  0
    2.7471    3.6540    0.0000 C   0  0
    4.0457    2.9031    0.0000 C   0  0
    3.7329    1.4361    0.0000 C   0  0
    2.2520    1.2993    0.0000 C   0  0
    1.6318    2.6510    0.0000 S   0  0
    1.5007    0.0000    0.0000 S   0  0
    2.2503   -1.2993    0.0000 O   0  0
    3.0007   -0.0007    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -3.8909    1.2065    0.0000 N   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 O   0  0
   -3.4273    2.6338    0.0000 C   0  0
   -4.3416    3.8166    0.0000 C   0  0
   -3.7717    5.2042    0.0000 C   0  0
   -2.2852    5.4044    0.0000 C   0  0
   -1.3685    4.2170    0.0000 C   0  0
   -1.9384    2.8295    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
33051

> <plate>
HYCPK22151

> <well>
G6

> <supplier_cmpd_name>
ATP synthase inhibitor 1

> <ctcr_id>
15745

> <supplier_cmpd_id>
HY-112715

> <smiles>
Clc1ccc(s1)S(=O)(=O)N2CCC3(CC2)N(CNC3=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112715,"ATP synthase inhibitor 1","ATP synthase inhibitor 1"}

> <pdid>

> <targets>
{ATP Synthase}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    7.6969   -1.1259    0.0000 *   0  0
    0.4749   -2.4965    0.0000 C   0  0
    1.1186   -3.2618    0.0000 C   0  0
    0.7773   -4.2018    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0  2  0  0  0
   -1.3034    3.7525    0.0000 C   0  0
   -6.4987    3.7473    0.0000 C   0  0
   -7.7979    2.9975    0.0000 O   0  0
   -6.4989    5.2481    0.0000 C   0  0
   -7.7976    5.9988    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -3.8971   -5.2551    0.0000 O   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.8665   -5.4975    0.0000 F   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  6
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 12  1  0
 34 28  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 35  1  0
 41 42  1  0
A    1
Racemate
M  END
> <name>
CCI_2022

> <id>
33052

> <plate>
HYCPK22152

> <well>
A8

> <supplier_cmpd_name>
Sotorasib (racemate)

> <ctcr_id>
15098

> <supplier_cmpd_id>
HY-114277A

> <smiles>
['Racemate'].CC(C)c1nccc(C)c1N2C(=O)N=C(N3CCN(C[C@@H]3C)C(=O)C=C)c4cc(F)c(nc24)c5c(O)cccc5F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMG-510 (racemate)",HY-114277A,"Sotorasib (racemate)","Sotorasib (racemate)"}

> <pdid>
PD121846

> <targets>
{Ras}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 O   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -7.8063   -7.4847    0.0000 Cl  0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -7.8167  -10.4847    0.0000 Cl  0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -2.6206  -10.5027    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 16  1  0
 23 24  1  0
M  END
> <name>
CCI_2022

> <id>
33053

> <plate>
HYCPK22151

> <well>
D2

> <supplier_cmpd_name>
WR99210

> <ctcr_id>
15859

> <supplier_cmpd_id>
HY-116387

> <smiles>
CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116387,WR99210,WR99210}

> <pdid>
PD004168

> <targets>
{Antifolate,Bacterial}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    1.2903   -5.2455    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    2.5814   -7.4998    0.0000 O   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 14  1  0
 19 20  2  0
 20 11  1  0
M  END
> <name>
CCI_2022

> <id>
33054

> <plate>
HYCPK22152

> <well>
C4

> <supplier_cmpd_name>
MRT00033659

> <ctcr_id>
15864

> <supplier_cmpd_id>
HY-117857

> <smiles>
CC(=O)Nc1cccc(c1)c2cnc3[nH]nc(C)c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117857,MRT00033659,MRT00033659}

> <pdid>

> <targets>
{Casein Kinase,Checkpoint Kinase (Chk),MDM-2/p53}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 32  0  0  0  0            999 V2000
    5.0973    2.6188    0.0000 Na  0  3
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9978    2.9845    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -9.0964    5.2395    0.0000 N   0  0
   -7.7956    5.9881    0.0000 C   0  0
   -7.7926    7.4889    0.0000 C   0  0
   -6.4925    8.2371    0.0000 O   0  0
   -9.0903    8.2412    0.0000 O   0  5
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  2  0
 28 16  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  4  1  0
M  CHG  2   1   1  27  -1
M  END
> <name>
CCI_2022

> <id>
33055

> <plate>
HYCPK22151

> <well>
F5

> <supplier_cmpd_name>
Rigosertib

> <ctcr_id>
3918

> <supplier_cmpd_id>
HY-12037A

> <smiles>
[Na+].COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N0191,"Rigosertib (sodium)","ON-019190 (sodium)","ON019190 (sodium)",MLS006011061,CHEMBL3392806,DTXSID10974682,HMS3651K09,AKOS030241368,"Rigosertib Sodium(Random Configuration)",NCGC00346511-01,NCGC0
034651101,AK174893,SMR004703704,FT-0773489,FT0773489,T6070,S1362,Rigosertib,ON-01910,"Rigosertib (ON-01910)"}

> <pdid>

> <targets>
{PLK,Apoptosis,PI3K,Polo-like Kinase (PLK)}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{73265218}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 O   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  END
> <name>
CCI_2022

> <id>
33056

> <plate>
HYCPK22153

> <well>
A6

> <supplier_cmpd_name>
EN40

> <ctcr_id>
14043

> <supplier_cmpd_id>
HY-122577

> <smiles>
CC1=C(CN(CC1)C(=O)C=C)c2occc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122577,EN40,EN40}

> <pdid>
PD126145

> <targets>
{Aldehyde Dehydrogenase (ALDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 55 61  0  0  1  0            999 V2000
    6.6529    1.1556    0.0000 C   0  0
    5.6342    0.0546    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
    0.2330    7.7263    0.0000 Cl  0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.6395    1.8472    0.0000 C   0  0
   -2.7741    3.3411    0.0000 C   0  0
   -3.7691    0.8603    0.0000 C   0  0
   -3.1796   -0.5190    0.0000 S   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -2.6401   -3.4480    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -5.2305    1.1906    0.0000 C   0  0
   -5.6752    2.6232    0.0000 O   0  0
   -6.2497    0.0889    0.0000 N   0  0
   -7.7136    0.4199    0.0000 C   0  0
   -8.7329   -0.6818    0.0000 C   0  0
  -10.1967   -0.3509    0.0000 C   0  0
  -11.2160   -1.4525    0.0000 C   0  0
  -12.6799   -1.1216    0.0000 C   0  0
  -13.6991   -2.2233    0.0000 N   0  0
  -15.1630   -1.8924    0.0000 C   0  0
  -15.6053   -0.4590    0.0000 C   0  0
  -17.0677   -0.1253    0.0000 C   0  0
  -18.0879   -1.2249    0.0000 C   0  0
  -17.6457   -2.6582    0.0000 C   0  0
  -18.4148   -3.9451    0.0000 C   0  0
  -19.9087   -4.0795    0.0000 O   0  0
  -17.4278   -5.0747    0.0000 N   0  0
  -17.7617   -6.5378    0.0000 C   0  0
  -16.5841   -7.4698    0.0000 C   0  0
  -16.8068   -8.9531    0.0000 C   0  0
  -18.2028   -9.5019    0.0000 C   0  0
  -18.4255  -10.9853    0.0000 O   0  0
  -19.3761   -8.5674    0.0000 N   0  0
  -19.1534   -7.0840    0.0000 C   0  0
  -20.3264   -6.1491    0.0000 O   0  0
  -16.0485   -4.4851    0.0000 C   0  0
  -14.7608   -5.2543    0.0000 O   0  0
  -16.1833   -2.9920    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 16  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27  6  1  0
 27 22  1  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 45  1  0
 51 52  2  0
 44 53  1  0
 53 54  2  0
 53 55  1  0
 55 37  1  0
 55 41  2  0
M  END
> <name>
CCI_2022

> <id>
33057

> <plate>
HYCPK22151

> <well>
A8

> <supplier_cmpd_name>
ZXH-3-26

> <ctcr_id>
15930

> <supplier_cmpd_id>
HY-122826

> <smiles>
COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)nnc14)C(=O)NCCCCCNc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-122826,ZXH-3-26,ZXH-3-26}

> <pdid>
PD054650

> <targets>
{Epigenetic Reader Domain,PROTAC}

> <classes>
{Epigenetics,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9033    0.2424    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8962   -2.2570    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -1.2623   -2.2496    0.0000 C   0  0
   -2.5625    0.0216    0.0000 C   0  0
   -2.5632    1.5224    0.0000 C   0  0
   -3.8620    2.2726    0.0000 O   0  0
   -1.2642    2.2725    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    1.3026    5.2488    0.0000 C   0  0
    2.6028    5.9968    0.0000 Cl  0  0
    1.3002    3.7488    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 Cl  0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 12  1  0
 22 23  2  0
 14 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
 13 31  1  1
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 31  1  0
M  END
> <name>
CCI_2022

> <id>
33058

> <plate>
HYCPK22152

> <well>
A11

> <supplier_cmpd_name>
AMG 232

> <ctcr_id>
15862

> <supplier_cmpd_id>
HY-12296

> <smiles>
CC(C)[C@@H](CS(=O)(=O)C(C)C)N1[C@@H]([C@H](C[C@](C)(CC(=O)O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMG 232",KRT-232,HY-12296,Navtemadlin,"AMG 232"}

> <pdid>
PD071424

> <targets>
{E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 60 65  0  0  0  0            999 V2000
   36.2352   -0.8105    0.0000 C   0  0
   36.5411    0.6579    0.0000 C   0  0
   37.9659    1.1268    0.0000 C   0  0
   37.6597   -0.3414    0.0000 C   0  0
   35.4242    1.6566    0.0000 C   0  0
   33.9581    1.3397    0.0000 O   0  0
   33.2253    2.6339    0.0000 C   0  0
   31.7325    2.7887    0.0000 C   0  0
   31.1193    4.1586    0.0000 S   0  0
   29.6290    4.3131    0.0000 C   0  0
   28.8745    5.6095    0.0000 C   0  0
   27.4084    5.2926    0.0000 N   0  0
   27.2757    3.8113    0.0000 C   0  0
   25.9801    3.0537    0.0000 N   0  0
   25.9874    1.5529    0.0000 C   0  0
   27.2903    0.8096    0.0000 O   0  0
   24.6918    0.7953    0.0000 C   0  0
   24.6970   -0.7047    0.0000 C   0  0
   23.4005   -1.4592    0.0000 C   0  0
   22.0989   -0.7138    0.0000 N   0  0
   20.8002   -1.4660    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   19.4963    0.7817    0.0000 O   0  0
   18.2002   -1.4705    0.0000 N   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   22.0937    0.7863    0.0000 C   0  0
   23.3902    1.5408    0.0000 C   0  0
   28.6292    3.1949    0.0000 S   0  0
   34.2034    3.7543    0.0000 N   0  0
   35.5758    3.1489    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 45  1  0
 51 52  2  0
 44 53  1  0
 53 54  2  0
 53 55  1  0
 55 37  1  0
 55 41  2  0
 20 56  1  0
 56 57  1  0
 57 17  1  0
 13 58  1  0
 58 10  1  0
  7 59  2  0
 59 60  1  0
 60  5  2  0
M  END
> <name>
CCI_2022

> <id>
33059

> <plate>
HYCPK22152

> <well>
A3

> <supplier_cmpd_name>
THAL-SNS-032

> <ctcr_id>
15944

> <supplier_cmpd_id>
HY-123937

> <smiles>
CC(C)(C)c1oc(CSc2cnc(NC(=O)C3CCN(CC(=O)NCCOCCOCCOCCNc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)CC3)s2)nc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-123937,THAL-SNS-032,THAL-SNS-032}

> <pdid>
PD086435

> <targets>
{CDK,PROTAC}

> <classes>
{Cell Cycle/DNA Damage,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.7073    1.5263    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.9786   -1.0577    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
 18  5  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
33060

> <plate>
HYCPK22151

> <well>
C5

> <supplier_cmpd_name>
VLX600

> <ctcr_id>
15355

> <supplier_cmpd_id>
HY-12406

> <smiles>
C\C(=N/Nc1nnc2c3cccc(C)c3[nH]c2n1)\c4ccccn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12406,VLX600,VLX600}

> <pdid>
PD017760

> <targets>
{Autophagy,Mitochondrial Metabolism}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -4.8089   -4.6670    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.2568    0.5852    0.0000 C   0  0
   -3.1377    1.5840    0.0000 O   0  0
   -5.6819    1.0556    0.0000 N   0  0
   -5.9880    2.5249    0.0000 C   0  0
   -7.3502    3.1219    0.0000 C   0  0
   -7.1843    4.6127    0.0000 N   0  0
   -5.7152    4.9157    0.0000 N   0  0
   -5.0946    6.2794    0.0000 C   0  0
   -3.6009    6.4250    0.0000 C   0  0
   -2.8602    7.7147    0.0000 O   0  0
   -1.3961    7.3888    0.0000 C   0  0
   -1.2536    5.8955    0.0000 C   0  0
   -2.6297    5.2986    0.0000 N   0  0
    0.0367    5.1340    0.0000 C   0  0
    0.0218    3.6341    0.0000 C   0  0
    1.3433    5.8707    0.0000 F   0  0
    1.3281    4.3710    0.0000 F   0  0
   -4.9731    3.6121    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13  8  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 20 31  1  0
 31 17  2  0
M  END
> <name>
CCI_2022

> <id>
33061

> <plate>
HYCPK22151

> <well>
A4

> <supplier_cmpd_name>
ACT-389949

> <ctcr_id>
14459

> <supplier_cmpd_id>
HY-124071

> <smiles>
Cc1cccc(c1)c2oc(C)nc2C(=O)Nc3cnn(Cc4occ(n4)C(C)(F)F)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124071,ACT-389949,ACT-389949}

> <pdid>
PD056901

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    1.5000    0.0000 C   0  0
    9.0999    2.2500    0.0000 C   0  0
   10.3999    1.5000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    1.5000    0.0000 C   0  0
   16.8999    2.2500    0.0000 C   0  0
   18.1999    1.5000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9991    0.0004    0.0000 O   0  0
   24.6998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
CCI_2022

> <id>
33062

> <plate>
HYCPK22152

> <well>
C9

> <supplier_cmpd_name>
Eicosatetraynoic acid

> <ctcr_id>
14939

> <supplier_cmpd_id>
HY-124108

> <smiles>
CCCCCC#CCC#CCC#CCC#CCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETYA,HY-124108,"Eicosatetraynoic acid","Eicosatetraynoic acid"}

> <pdid>
PD020248

> <targets>
{COX,PPAR}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    5.1486    7.5160    0.0000 C   0  0
    5.1611    6.0160    0.0000 O   0  0
    3.8682    5.2539    0.0000 C   0  0
    2.5640    5.9949    0.0000 C   0  0
    1.2702    5.2360    0.0000 C   0  0
    1.2806    3.7360    0.0000 C   0  0
    2.5847    2.9950    0.0000 C   0  0
    3.8787    3.7539    0.0000 C   0  0
    5.1821    3.0099    0.0000 N   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
    5.2060   -2.9917    0.0000 C   0  0
    6.5071   -3.7380    0.0000 F   0  0
    3.9093   -3.7458    0.0000 F   0  0
    5.2105   -4.4917    0.0000 F   0  0
   -0.0363    5.9747    0.0000 C   0  0
   -0.0493    7.4746    0.0000 O   0  0
   -1.3297    5.2135    0.0000 N   0  0
   -2.6361    5.9522    0.0000 C   0  0
   -3.9300    5.1932    0.0000 C   0  0
   -5.2342    5.9342    0.0000 C   0  0
   -5.2446    7.4342    0.0000 N   0  0
   -6.5489    8.1751    0.0000 C   0  0
   -3.9508    8.1932    0.0000 C   0  0
   -2.6466    7.4522    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 16  1  0
 25 20  2  0
 14 26  2  0
 26 10  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 34  1  0
M  END
> <name>
CCI_2022

> <id>
33063

> <plate>
HYCPK22152

> <well>
A6

> <supplier_cmpd_name>
BI-4464

> <ctcr_id>
15946

> <supplier_cmpd_id>
HY-124625

> <smiles>
COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CCN(C)CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124625,BI-4464,BI-4464}

> <pdid>
PD120115

> <targets>
{FAK,Ligand for Target Protein for PROTAC}

> <classes>
{PROTAC,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
33064

> <plate>
HYCPK22152

> <well>
B6

> <supplier_cmpd_name>
EIDD-1931

> <ctcr_id>
15863

> <supplier_cmpd_id>
HY-125033

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)NO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{²-D-N4-hydroxycytidine,NHC,HY-125033,EIDD-1931,EIDD-1931}

> <pdid>
PD125984

> <targets>
{Enterovirus,HCV,SARS-CoV,Topoisomerase}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 93 94  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    6.4000    2.2500    0.0000 C   0  0
    6.4000    0.7500    0.0000 C   0  0
    5.1007    0.0004    0.0000 O   0  0
    7.6992    0.0004    0.0000 O   0  0
   17.0534  -15.8481    0.0000 N   0  0
   18.4768  -15.3749    0.0000 C   0  0
   18.7799  -13.9050    0.0000 C   0  0
   20.2041  -13.4316    0.0000 C   0  0
   21.3268  -14.4276    0.0000 C   0  0
   22.7510  -13.9542    0.0000 C   0  0  2  0  0  0
   23.0497  -12.4834    0.0000 N   0  0
   24.4724  -12.0057    0.0000 C   0  0
   25.5966  -12.9988    0.0000 O   0  0
   24.7706  -10.5375    0.0000 C   0  0  2  0  0  0
   23.3045  -10.8545    0.0000 C   0  0
   22.5500   -9.5580    0.0000 C   0  0
   23.5498   -8.4398    0.0000 C   0  0
   24.9033   -9.0562    0.0000 N   0  0
   26.1989   -8.2986    0.0000 C   0  0
   27.5019   -9.0418    0.0000 O   0  0
   26.1916   -6.7978    0.0000 C   0  0  2  0  0  0
   24.8904   -6.0515    0.0000 C   0  0
   24.8866   -4.5506    0.0000 S   0  0
   23.5855   -3.8043    0.0000 S   0  0
   23.5817   -2.3035    0.0000 C   0  0
   24.8791   -1.5490    0.0000 C   0  0  2  0  0  0
   25.8447   -2.6979    0.0000 N   0  0
   27.3227   -2.4371    0.0000 C   0  0
   27.8351   -1.0273    0.0000 O   0  0
   28.6230   -3.1865    0.0000 C   0  0
   29.9227   -2.4359    0.0000 N   0  0
   29.9234   -0.9351    0.0000 C   0  0
   28.6245   -0.1849    0.0000 O   0  0
   31.2230   -0.1845    0.0000 C   0  0
   31.2238    1.3164    0.0000 N   0  0
   32.5234    2.0670    0.0000 C   0  0
   33.8223    1.3167    0.0000 O   0  0
   32.5242    3.5678    0.0000 C   0  0
   33.8231    4.3180    0.0000 N   0  0
   24.8753   -0.0481    0.0000 C   0  0
   23.5742    0.6982    0.0000 O   0  0
   26.1727    0.7064    0.0000 N   0  0
   27.4739   -0.0399    0.0000 C   0  0  1  0  0  0
   26.1747   -0.7914    0.0000 C   0  0
   24.8739   -0.0428    0.0000 C   0  0
   24.3559    1.3649    0.0000 C   0  0
   22.8778    1.6203    0.0000 C   0  0
   21.9176    0.4679    0.0000 C   0  0
   20.4395    0.7233    0.0000 O   0  0
   22.4355   -0.9398    0.0000 C   0  0
   23.9136   -1.1952    0.0000 C   0  0
   28.7712    0.7146    0.0000 C   0  0
   28.7668    2.2146    0.0000 O   0  0
   30.0724   -0.0317    0.0000 N   0  0
   30.0762   -1.5326    0.0000 C   0  0  1  0  0  0
   28.5983   -1.7943    0.0000 C   0  0
   28.0852   -3.2047    0.0000 C   0  0
   26.6074   -2.9475    0.0000 C   0  0
   25.6457   -4.0987    0.0000 C   0  0
   26.1618   -5.5071    0.0000 C   0  0
   27.6396   -5.7644    0.0000 C   0  0
   28.6013   -4.6132    0.0000 C   0  0
   31.3773   -2.2789    0.0000 C   0  0
   32.6744   -1.5254    0.0000 O   0  0
   31.3811   -3.7797    0.0000 N   0  0
   32.6823   -4.5260    0.0000 C   0  0  1  0  0  0
   33.9783   -3.7693    0.0000 C   0  0
   35.2822   -4.5125    0.0000 C   0  0
   36.5783   -3.7558    0.0000 C   0  0
   37.8814   -4.4986    0.0000 O   0  0
   36.5705   -2.2558    0.0000 N   0  0
   32.6860   -6.0269    0.0000 C   0  0
   33.9872   -6.7732    0.0000 O   0  0
   31.3887   -6.7814    0.0000 N   0  0
   30.0875   -6.0351    0.0000 C   0  0  1  0  0  0
   30.0863   -4.5342    0.0000 C   0  0
   31.5647   -4.7928    0.0000 C   0  0
   32.5280   -3.6429    0.0000 O   0  0
   32.0793   -6.2017    0.0000 N   0  0
   28.7901   -6.7896    0.0000 C   0  0
   28.7946   -8.2896    0.0000 O   0  0
   27.4889   -6.0433    0.0000 N   0  0
   23.8749  -14.9489    0.0000 C   0  0
   25.2973  -14.4729    0.0000 O   0  0
   23.5762  -16.4198    0.0000 N   0  0
   24.7000  -17.4145    0.0000 C   0  0
   24.4014  -18.8853    0.0000 C   0  0
   25.5246  -19.8795    0.0000 O   0  0
   22.9790  -19.3614    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 25 23  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 30 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  6
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 49  1  0
 47 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 61  1  0
 59 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  1
 71 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 70 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  6
 80 81  1  0
 81 82  2  0
 81 83  1  0
 79 84  1  0
 84 85  2  0
 84 86  1  0
 86 25  1  0
 14 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
M  END
> <name>
CCI_2022

> <id>
33065

> <plate>
HYCPK22152

> <well>
E3

> <supplier_cmpd_name>
Terlipressin (acetate)

> <ctcr_id>
15099

> <supplier_cmpd_id>
HY-12554A

> <smiles>
CC(=O)O.CC(=O)O.NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N2)C(=O)NCC(=
O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12554A,"Terlipressin (acetate)","Terlipressin (acetate)"}

> <pdid>

> <targets>
{Vasopressin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 86 86  0  0  1  0            999 V2000
   -1.6658    1.2332    0.0000 C   0  0
   -1.4013   -0.2433    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0  2  0  0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0  2  0  0  0
    4.0777   -4.2374    0.0000 C   0  0  2  0  0  0
    5.0431   -5.3854    0.0000 O   0  0
    4.5900   -2.8267    0.0000 C   0  0  2  0  0  0
    3.9464   -2.0613    0.0000 C   0  0
    6.0676   -2.5641    0.0000 C   0  0
    6.5799   -1.1534    0.0000 C   0  0
    8.0576   -0.8907    0.0000 C   0  0
    8.3989    0.0492    0.0000 C   0  0
    2.6000   -6.0000    0.0000 N   0  0
    1.3011   -6.7502    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    3.9000   -8.2500    0.0000 O   0  0
    5.2000   -6.0000    0.0000 C   0  0  2  0  0  0
    6.1624   -4.8483    0.0000 C   0  0
    5.8190   -3.9091    0.0000 C   0  0
    7.1475   -5.0202    0.0000 C   0  0
    6.5000   -6.7500    0.0000 N   0  0
    6.5000   -7.7500    0.0000 C   0  0
    7.8000   -6.0000    0.0000 C   0  0
    7.8000   -5.0000    0.0000 O   0  0
    9.1000   -6.7500    0.0000 C   0  0  2  0  0  0
    9.0969   -8.2508    0.0000 C   0  0
    7.7961   -8.9994    0.0000 C   0  0
    7.7930  -10.4994    0.0000 C   0  0
    6.9309   -8.4979    0.0000 C   0  0
   10.4000   -6.0000    0.0000 N   0  0
   10.4000   -5.0000    0.0000 C   0  0
   11.7000   -6.7500    0.0000 C   0  0
   11.7000   -8.2500    0.0000 O   0  0
   13.0000   -6.0000    0.0000 C   0  0  2  0  0  0
   14.2982   -6.7531    0.0000 C   0  0
   14.2961   -8.2539    0.0000 C   0  0
   15.5935   -9.0066    0.0000 C   0  0
   12.9957   -9.0016    0.0000 C   0  0
   13.0000   -4.5000    0.0000 N   0  0
   11.7011   -3.7498    0.0000 C   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.5989   -4.5002    0.0000 O   0  0
   14.3000   -2.2500    0.0000 C   0  0  1  0  0  0
   13.0011   -1.4998    0.0000 C   0  0
   15.6000   -1.5000    0.0000 N   0  0
   15.6000    0.0000    0.0000 C   0  0
   16.8989    0.7502    0.0000 O   0  0
   14.3000    0.7500    0.0000 C   0  0  2  0  0  0
   13.0011   -0.0002    0.0000 C   0  0
   14.3000    2.2500    0.0000 N   0  0
   13.0000    3.0000    0.0000 C   0  0
   11.7011    2.2498    0.0000 O   0  0
   13.0000    4.5000    0.0000 C   0  0  2  0  0  0
   14.3013    5.2478    0.0000 C   0  0
   15.6000    4.4955    0.0000 C   0  0
   16.9005    5.2428    0.0000 C   0  0
   15.5974    2.9955    0.0000 C   0  0
   11.7000    5.2500    0.0000 N   0  0
   11.7000    6.7500    0.0000 C   0  0
   10.4000    4.5000    0.0000 C   0  0
   10.4000    3.0000    0.0000 O   0  0
    9.1000    5.2500    0.0000 C   0  0  1  0  0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0  2  0  0  0
    5.2031    2.9992    0.0000 C   0  0
    3.9061    2.2457    0.0000 C   0  0
    6.0703    2.5012    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    3.8969    6.7508    0.0000 C   0  0
    2.5968    7.4990    0.0000 C   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0  1  0  0  0
    3.4659    2.4999    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0011    3.0002    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    9.1031    6.7508    0.0000 C   0  0
   10.4032    7.4990    0.0000 C   0  0
    7.8054    7.5031    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  6
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  1
 57 58  1  0
 58 59  1  0
 58 60  1  0
 56 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  6
 70 71  1  0
 70 72  1  0
 69 73  1  0
 73 74  1  0
 74 75  1  0
 73 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  1
 78 80  1  0
 80 81  1  0
 80 82  1  0
 82  3  1  0
 82 83  2  0
 65 84  1  1
 84 85  1  0
 84 86  1  0
M  END
> <name>
CCI_2022

> <id>
33066

> <plate>
HYCPK22152

> <well>
E5

> <supplier_cmpd_name>
Alisporivir

> <ctcr_id>
14614

> <supplier_cmpd_id>
HY-12559

> <smiles>
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)
C(=O)[C@@H](C)N(C)C1=O)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Debio-025,DEB-025,HY-12559,Alisporivir,Alisporivir}

> <pdid>
PD058657

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -4.8058   -4.6668    0.0000 C   0  0  1  0  0  0
   -3.9199   -5.8783    0.0000 C   0  0
   -4.5252   -7.2516    0.0000 C   0  0
   -5.1302   -8.6242    0.0000 N   0  0
   -5.6531   -5.8256    0.0000 C   0  0
   -6.8219   -4.8854    0.0000 C   0  0  2  0  0  0
   -5.8817   -3.7166    0.0000 C   0  0
   -8.3079   -5.0465    0.0000 C   0  0
   -9.7992   -5.2081    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  3  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 26 28  1  1
 28 29  3  0
M  END
> <name>
CCI_2022

> <id>
33067

> <plate>
HYCPK22151

> <well>
F7

> <supplier_cmpd_name>
Tyk2-IN-9

> <ctcr_id>
15861

> <supplier_cmpd_id>
HY-126290A

> <smiles>
Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@H](C5)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cis-PF-06826647,HY-126290A,cis-Ropsacitinib,Tyk2-IN-9}

> <pdid>
PD154974

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0  2  0  0  0
   -2.6747    6.1134    0.0000 C   0  0
   -3.1333    7.5416    0.0000 C   0  0  1  0  0  0
   -2.2474    8.7521    0.0000 O   0  0
   -4.6332    7.5468    0.0000 C   0  0
   -5.1017    6.1218    0.0000 N   0  0
   -6.5256    5.6559    0.0000 C   0  0
   -6.8338    4.1879    0.0000 O   0  0
   -7.6437    6.6570    0.0000 C   0  0  1  0  0  0
   -9.0701    6.1901    0.0000 N   0  0
  -10.1882    7.1912    0.0000 C   0  0
   -9.8800    8.6592    0.0000 O   0  0
  -11.6146    6.7243    0.0000 C   0  0
  -12.7318    7.7253    0.0000 F   0  0
  -11.1204    5.4292    0.0000 C   0  0
  -12.5883    5.7376    0.0000 C   0  0
   -7.3384    8.1264    0.0000 C   0  0
   -8.4570    9.1257    0.0000 C   0  0
   -7.0325    9.5949    0.0000 C   0  0
   -5.9138    8.5960    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 C   0  0
   -9.0888   -8.2588    0.0000 C   0  0
  -10.3875   -7.5066    0.0000 N   0  0
  -11.6892   -8.2520    0.0000 C   0  0
  -12.9856   -7.4976    0.0000 C   0  0
  -12.9805   -5.9976    0.0000 N   0  0
  -11.6789   -5.2521    0.0000 C   0  0
  -10.3824   -6.0065    0.0000 C   0  0
  -14.2776   -5.2428    0.0000 C   0  0
  -14.2701   -3.7427    0.0000 C   0  0
  -15.5654   -2.9862    0.0000 C   0  0
  -16.8682   -3.7297    0.0000 N   0  0
  -16.8757   -5.2297    0.0000 N   0  0
  -15.5805   -5.9862    0.0000 C   0  0
  -15.5880   -7.4862    0.0000 N   0  0
  -15.5579   -1.4855    0.0000 C   0  0
  -16.8543   -0.7309    0.0000 C   0  0
  -16.8492    0.7691    0.0000 C   0  0
  -15.5476    1.5146    0.0000 C   0  0
  -14.2511    0.7602    0.0000 C   0  0
  -14.2563   -0.7398    0.0000 C   0  0
  -12.9598   -1.4942    0.0000 O   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 13  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 27  1  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 48 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 56 57  1  0
 53 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 58  1  0
 63 64  1  0
 43 65  1  0
 65 66  2  0
 66 40  1  0
 35 67  2  0
 67  7  1  0
M  END
> <name>
CCI_2022

> <id>
33068

> <plate>
HYCPK22151

> <well>
H5

> <supplier_cmpd_name>
ACBI1

> <ctcr_id>
15941

> <supplier_cmpd_id>
HY-128359

> <smiles>
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128359,ACBI1,ACBI1}

> <pdid>
PD071278

> <targets>
{Apoptosis,Epigenetic Reader Domain,PROTAC}

> <classes>
{Apoptosis,Epigenetics,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -1.1143    4.0030    0.0000 C   0  0
   -2.5815    3.6909    0.0000 O   0  0
   -0.5042    5.3733    0.0000 N   0  0
    0.9876    5.2165    0.0000 C   0  0
    1.9913    6.3311    0.0000 O   0  0
   -1.2546    6.6730    0.0000 C   0  0
   -2.7455    6.7846    0.0000 C   0  0
   -3.3956    8.1363    0.0000 C   0  0
   -2.5500    9.3753    0.0000 C   0  0
   -1.0543    9.2624    0.0000 C   0  0
   -0.4041    7.9106    0.0000 C   0  0
    3.8977    3.7504    0.0000 C   0  0
    3.9002    5.2505    0.0000 C   0  0
    2.6024    6.0026    0.0000 C   0  0
    5.2004    5.9984    0.0000 C   0  0  1  0  0  0
    5.2028    7.4984    0.0000 O   0  0
    6.4983    5.2464    0.0000 C   0  0
    6.4959    3.7464    0.0000 C   0  0  2  0  0  0
    7.7938    2.9943    0.0000 O   0  0
    5.1957    2.9984    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 13  1  0
 22 23  1  6
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 17  1  0
 27 28  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 16 35  1  6
 35 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 35  1  0
M  END
> <name>
CCI_2022

> <id>
33069

> <plate>
HYCPK22151

> <well>
B10

> <supplier_cmpd_name>
Impurity C of Calcitriol

> <ctcr_id>
14050

> <supplier_cmpd_id>
HY-13293

> <smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3=C[C@H](N4N([C@@H]3CC[C@]12C)C(=O)N(C4=O)c5ccccc5)C6=C(C)[C@@H](O)C[C@H](O)C6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13293,"Impurity C of Calcitriol","Impurity C of Calcitriol"}

> <pdid>
PD101731

> <targets>
{VD/VDR}

> <classes>
{Vitamin D Related}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 57 64  0  0  1  0            999 V2000
    0.6069    4.7975    0.0000 C   0  0
    1.5357    3.6196    0.0000 O   0  0
    0.9815    2.2276    0.0000 C   0  0  1  0  0  0
   -0.5103    2.3844    0.0000 C   0  0  1  0  0  0
   -1.6560    3.3497    0.0000 C   0  0
   -1.3934    4.8274    0.0000 C   0  0  2  0  0  0
    0.0170    5.3380    0.0000 O   0  0
   -2.5411    5.7944    0.0000 C   0  0
   -2.2786    7.2713    0.0000 N   0  0
   -1.1203    1.0140    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0  1  0  0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0  1  0  0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 C   0  0
    6.5000   -3.7500    0.0000 C   0  0  2  0  0  0
    7.8000   -4.5000    0.0000 O   0  0
    9.1000   -3.7500    0.0000 C   0  0  1  0  0  0
    9.1000   -2.2500    0.0000 C   0  0
   10.4000   -1.5000    0.0000 C   0  0
   10.4000    0.0000    0.0000 C   0  0  1  0  0  0
   11.7989    0.1495    0.0000 C   0  0
   12.4492    1.5012    0.0000 C   0  0  1  0  0  0
   11.7978    2.8524    0.0000 O   0  0
   10.3984    3.0006    0.0000 C   0  0  2  0  0  0
   10.3979    4.5006    0.0000 C   0  0  1  0  0  0
    9.0987    5.2502    0.0000 O   0  0
    7.7999    4.4998    0.0000 C   0  0  1  0  0  0
    6.5006    5.2500    0.0000 C   0  0
    5.2014    4.5002    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    2.6000    4.5000    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.8000    3.0000    0.0000 C   0  0  2  0  0  0
    9.1000    2.2500    0.0000 C   0  0  2  0  0  0
    9.1000    0.7500    0.0000 O   0  0
   11.1540    2.3850    0.0000 C   0  0  1  0  0  0
    9.9361    1.5094    0.0000 O   0  0
    8.5500   -2.2795    0.0000 C   0  0
    7.0500   -2.2795    0.0000 C   0  0
    6.1951   -1.0470    0.0000 C   0  0
    3.8985   -3.7494    0.0000 C   0  0
    3.8981   -2.2494    0.0000 C   0  0  1  0  0  0
    5.1969   -1.4991    0.0000 C   0  0
    2.5988   -1.4998    0.0000 C   0  0
    2.5985    0.0002    0.0000 C   0  0
   16.2492    3.0410    0.0000 C   0  0
   16.2492    1.5410    0.0000 S   0  0
   14.9499    0.7915    0.0000 O   0  0
   17.5485    0.7915    0.0000 O   0  0
   16.2492    0.0410    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  4 10  1  0
 11 10  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 25 24  1  6
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  1
 30 29  1  6
 30 31  1  0
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 38 37  1  1
 38  3  1  0
 38 11  1  0
 33 39  1  0
 40 39  1  1
 40 30  1  0
 40 41  1  0
 41 27  1  0
 41 42  1  1
 42 23  1  0
 28 43  1  0
 43 25  1  0
 43 44  1  6
 44 23  1  0
 20 45  1  0
 45 46  1  0
 46 18  1  0
 46 47  2  0
 15 48  1  0
 48 49  1  0
 49 50  1  6
 49 51  1  0
 51 13  1  0
 51 52  2  0
 53 54  1  0
 54 55  2  0
 54 56  2  0
 54 57  1  0
M  END
> <name>
CCI_2022

> <id>
33070

> <plate>
HYCPK22151

> <well>
B3

> <supplier_cmpd_name>
Eribulin (mesylate)

> <ctcr_id>
15495

> <supplier_cmpd_id>
HY-13442A

> <smiles>
CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"B1939 (mesylate)","E7389 (mesylate)","ER-086526 (mesylate)",HY-13442A,"Eribulin (mesylate)","Eribulin (mesylate)"}

> <pdid>
PD009183

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 F   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.9014    3.7433    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
M  END
> <name>
CCI_2022

> <id>
33071

> <plate>
HYCPK22152

> <well>
B10

> <supplier_cmpd_name>
FIDAS-5

> <ctcr_id>
14451

> <supplier_cmpd_id>
HY-136144

> <smiles>
CNc1ccc(\C=C\c2c(F)cccc2Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136144,FIDAS-5,FIDAS-5}

> <pdid>
PD159105

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    3.8938    2.2553    0.0000 N   0  0
    3.8964    0.7553    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.3385   -2.9740    0.0000 C   0  0
    6.8057   -3.2857    0.0000 N   0  0
    7.5549   -1.9871    0.0000 C   0  0
    9.0221   -1.6749    0.0000 C   0  0
    9.4854   -0.2483    0.0000 C   0  0
    8.4815    0.8663    0.0000 C   0  0
    7.0143    0.5542    0.0000 C   0  0
    6.5510   -0.8725    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
33072

> <plate>
HYCPK22152

> <well>
C5

> <supplier_cmpd_name>
PIP4K-IN-a131

> <ctcr_id>
14452

> <supplier_cmpd_id>
HY-136310

> <smiles>
N#C\C(=C/c1cccc2cnccc12)\c3c[nH]c4ccccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136310,PIP4K-IN-a131,PIP4K-IN-a131}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 Cl  0  0
   -5.2060    2.9940    0.0000 N   0  0
   -6.5074    3.7399    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
33073

> <plate>
HYCPK22152

> <well>
B4

> <supplier_cmpd_name>
Semustine

> <ctcr_id>
14938

> <supplier_cmpd_id>
HY-13747

> <smiles>
CC1CCC(CC1)NC(=O)N(CCCl)N=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13747,Semustine,Semustine}

> <pdid>
PD014621

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    1.4996    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
M  END
> <name>
CCI_2022

> <id>
33074

> <plate>
HYCPK22153

> <well>
A3

> <supplier_cmpd_name>
Sulforaphane

> <ctcr_id>
15614

> <supplier_cmpd_id>
HY-13755

> <smiles>
CS(=O)CCCCN=C=S

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13755,Sulforaphane,Sulforaphane}

> <pdid>
PD019133

> <targets>
{Apoptosis,HDAC,Keap1-Nrf2}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    6.4978   -0.7598    0.0000 C   0  0
    7.7965   -1.5121    0.0000 C   0  0
    7.7953   -3.0129    0.0000 C   0  0
    6.4955   -3.7615    0.0000 C   0  0
    9.0940   -3.7652    0.0000 C   0  0
   10.3953   -3.0174    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   11.6933   -3.7693    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
CCI_2022

> <id>
33075

> <plate>
HYCPK22152

> <well>
B7

> <supplier_cmpd_name>
Isotretinoin

> <ctcr_id>
7116

> <supplier_cmpd_id>
HY-15127

> <smiles>
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{"9,13-Di-cis-retinoic acid","9,13Dicisretinoic acid","9-cis,13-cis-Retinoic acid","9cis,13cisRetinoic acid","9,13-cis-retinoate","9,13cisretinoate","9,13-di-cis-RA","9,13dicisRA",5352-74-9,5352749,"9
,13-Retinoic acid","9,13Retinoic acid",MFCD00079542,dcVA,"9,13-cis-retinoic acid","9,13cisretinoic acid","9-cis,13-cis-retinoate","9cis,13cisretinoate","9,13-cis-vitamin-A-acid","9,13cisvitaminAacid",
SCHEMBL445176,9,13-ci,13ci,S1379,Isotretinoin}

> <pdid>
PD001430

> <targets>
{Hydroxylase,Autophagy,Endogenous Metabolite,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6419708}

$$$$
CCI_2022
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 O   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -2.6017    6.0029    0.0000 O   0  0
   -5.2002    6.0029    0.0000 N   0  0
   -5.2012    7.5037    0.0000 C   0  0
   -6.4992    8.2556    0.0000 C   0  0
   -6.4971    9.7556    0.0000 C   0  0
   -5.1970   10.5038    0.0000 C   0  0
   -5.1980   12.0046    0.0000 C   0  0
   -3.8992   12.7551    0.0000 O   0  0
   -6.4970   12.7546    0.0000 O   0  0
   -3.8990    9.7520    0.0000 C   0  0
   -2.5989   10.5002    0.0000 O   0  0
   -3.9011    8.2520    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 25 16  1  0
M  END
> <name>
CCI_2022

> <id>
33076

> <plate>
HYCPK22151

> <well>
F6

> <supplier_cmpd_name>
NSC 74859

> <ctcr_id>
4775

> <supplier_cmpd_id>
HY-15146

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)OCC(=O)Nc2ccc(C(O)=O)c(O)c2

> <pd_targets>
{STAT3,CTDSP1,SIRT5}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator",Phosphatase,Eraser,"Protein Phosphatase","Histone deacetylase","Serine/threonine protein phosphatase","HDAC class III"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Transcription factors","Chromatin modifying enzymes","STAT transcription factors","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Organelle biogenesis and maintenance","Diseases of signal transduction by growth factor receptors and second messengers","Mitochondrial biogenesis","Signaling by FGFR in disease","Transcript
ional activation of mitochondrial biogenesis","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"STAT inhibitor"}

> <synonyms>
{3I20,501919-59-1,501919591,"Nsc 74859",S3I-201,S3I201,S31-201,S31201,"2-hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid","2hydroxy4(2(tosyloxy)acetamido)benzoic acid",NSC-74859,NSC74859,UNII-JG1E8503OI
,UNIIJG1E8503OI,MLS002701911,JG1E8503OI,"NSC 74859 (S3I-201)","NSC 74859 (S3I201)","2-Hydroxy-4-((2-(((4-methylphenyl)sulfonyl)oxy)acetyl)amino)benzoic acid","2Hydroxy4((2(((4methylphenyl)sulfonyl)oxy
)acetyl)amino)benzoic acid",T2505,S1155,"S3I-201 (NSC 74859)"}

> <pdid>
PD003668

> <targets>
{STAT}

> <classes>
{JAK/STAT,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{252682}

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    6.8594   -0.2862    0.0000 C   0  0
    5.8760    0.8464    0.0000 C   0  0
    4.4000    0.5600    0.0000 C   0  0
    4.2200   -1.1700    0.0000 N   0  0
    2.7300   -2.3100    0.0000 C   0  0
    3.3354   -3.6824    0.0000 O   0  0
    1.0600   -2.6100    0.0000 C   0  0  1  0  0  0
    0.5100   -1.7100    0.0000 C   0  0
    1.1200   -0.8600    0.0000 S   0  0
    1.1200    0.1700    0.0000 S   0  0
    0.1700    0.8900    0.0000 C   0  0
   -0.7300    0.2000    0.0000 C   0  0
   -2.2400    0.4400    0.0000 C   0  0
   -2.2400    1.3600    0.0000 C   0  0
   -3.5000    1.7400    0.0000 C   0  0  2  0  0  0
   -4.3000    0.3600    0.0000 C   0  0
   -3.0600   -0.8000    0.0000 C   0  0
   -1.5902   -0.5006    0.0000 O   0  0
   -3.6400   -2.1100    0.0000 N   0  0
   -2.7700   -3.5200    0.0000 C   0  0  2  0  0  0
   -3.7604   -4.6549    0.0000 C   0  0
   -5.2325   -4.3670    0.0000 C   0  0
   -3.2741   -6.0739    0.0000 C   0  0
   -1.3000   -4.2000    0.0000 C   0  0
   -1.5134   -5.6847    0.0000 O   0  0
    0.3800   -3.9500    0.0000 N   0  0
   -3.5000    2.9300    0.0000 O   0  0
   -1.6300    3.7800    0.0000 C   0  0
   -1.9475    5.2460    0.0000 O   0  0
    0.9600    3.7800    0.0000 C   0  0  1  0  0  0
    1.8200    2.1800    0.0000 N   0  0
    3.3500    2.1800    0.0000 C   0  0
    4.0663    3.4979    0.0000 O   0  0
    1.8359    4.9889    0.0000 C   0  0
    1.2289    6.3606    0.0000 C   0  0
    3.3274    4.8292    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26  7  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 32 33  2  0
 30 34  1  6
 34 35  1  0
 34 36  1  0
M  END
> <name>
CCI_2022

> <id>
33077

> <plate>
HYCPK22152

> <well>
A5

> <supplier_cmpd_name>
Romidepsin

> <ctcr_id>
723

> <supplier_cmpd_id>
HY-15149

> <smiles>
C/C=C/1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C

> <pd_targets>
{HDAC8,HDAC6,BRD4,HDAC9,HDAC1,HDAC2,HDAC4,HDAC3,NCOR2,HDAC7,NCOR1,HDAC10,HDAC11,HDAC5}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Mitotic,"RNA Polymerase II Transcription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers
","Disorders of Developmental Biology","M Phase","Generic Transcription Pathway","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Mitotic Metaphase and 
Anaphase","Transcriptional regulation by RUNX2","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation
 by TP53","Mitotic Anaphase","RUNX2 regulates bone development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Se
paration of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte ma
turation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Romidepsin,FK228,Depsipeptide,Istodax,"Antibiotic FR 901228",FR901228,128517-07-7,128517077,Chromadax,FK-228,"FR 901228",FR-901228,NSC-630176,NSC630176,C24H36N4O6S2,"FK 228",CHEMBL343448,CHEBI:61080,
NSC754143,UNII-CX3T89XQBK,UNIICX3T89XQBK,"Istodax (TN)",CX3T89XQBK,H,T6006,754143,"NSC 754143"}

> <pdid>
PD054134

> <targets>
{Apoptosis,HDAC}

> <classes>
{HDAC inhibitor,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5352062}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  2  0  0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
    5.1739    7.5132    0.0000 O   0  0
    3.8701    8.2564    0.0000 C   0  0
    3.8608    9.7572    0.0000 C   0  0
    2.5570   10.5005    0.0000 C   0  0
    2.5477   12.0004    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 19 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 14 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 10  1  0
 32 13  1  0
 32 33  1  6
M  END
> <name>
CCI_2022

> <id>
33078

> <plate>
HYCPK22151

> <well>
D6

> <supplier_cmpd_name>
3-O-(2-Aminoethyl)-25-hydroxyvitamin D3

> <ctcr_id>
14040

> <supplier_cmpd_id>
HY-15254

> <smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OCCCN)\CCC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"25-Hydroxy Vitamin D3 3,3-Aminopropyl Ether",HY-15254,"3-O-(2-Aminoethyl)-25-hydroxyvitamin D3","3-O-(2-Aminoethyl)-25-hydroxyvitamin D3"}

> <pdid>
PD064107

> <targets>
{VD/VDR}

> <classes>
{Vitamin D Related}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0  1  0  0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -7.0620   -6.0033    0.0000 C   0  0
   -5.9567   -7.0173    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  2  0  0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0  2  0  0  0
    7.7958    3.0253    0.0000 O   0  0
    9.0914    3.7829    0.0000 Si  0  0
    9.0826    5.2829    0.0000 C   0  0
    7.7881    4.5255    0.0000 C   0  0
   10.3957    3.0405    0.0000 C   0  0
   11.6906    3.7977    0.0000 C   0  0
   10.4045    1.5405    0.0000 C   0  0
   11.6990    2.2979    0.0000 C   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
    5.1739    7.5132    0.0000 O   0  0
    3.8701    8.2564    0.0000 Si  0  0
    2.5754    7.4989    0.0000 C   0  0
    3.8786    6.7565    0.0000 C   0  0
    3.8608    9.7572    0.0000 C   0  0
    2.5577   10.5000    0.0000 C   0  0
    5.1555   10.5148    0.0000 C   0  0
    3.8523   11.2572    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  2 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 21 30  1  0
 30 17  1  0
 30 31  2  0
 19 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 14 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 10  1  0
 43 13  1  0
 43 44  1  6
M  END
> <name>
CCI_2022

> <id>
33079

> <plate>
HYCPK22151

> <well>
B11

> <supplier_cmpd_name>
Impurity F of Calcipotriol

> <ctcr_id>
14039

> <supplier_cmpd_id>
HY-15265

> <smiles>
C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C4=C)O[Si](C)(C)C(C)(C)C)\CCC[C@]23C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15265,"Impurity F of Calcipotriol","Impurity F of Calcipotriol"}

> <pdid>
PD101509

> <targets>
{VD/VDR}

> <classes>
{Vitamin D Related}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
   14.9984   -2.8244    0.0000 I   0  5
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.1739   -6.9236    0.0000 N   0  3
    6.7023   -8.3456    0.0000 C   0  0
    5.2334   -8.6495    0.0000 C   0  0
    8.5980   -6.4551    0.0000 C   0  0
    9.8997   -7.2005    0.0000 C   0  0
   11.1961   -6.4460    0.0000 C   0  0
   12.4977   -7.1914    0.0000 Cl  0  0
   11.1908   -4.9460    0.0000 C   0  0
   12.4872   -4.1914    0.0000 Cl  0  0
    9.8892   -4.2005    0.0000 C   0  0
    8.5928   -4.9551    0.0000 C   0  0
    7.1654   -4.4965    0.0000 N   0  0
    6.6839   -3.0778    0.0000 C   0  0
    5.7032   -2.8821    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.5476   -2.1882    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21  9  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34  4  1  0
 34 27  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
CCI_2022

> <id>
33080

> <plate>
HYCPK22151

> <well>
B8

> <supplier_cmpd_name>
JC-1

> <ctcr_id>
14460

> <supplier_cmpd_id>
HY-15534

> <smiles>
[I-].CCN1C(=C\C=C\c2[n+](CC)c3cc(Cl)c(Cl)cc3n2CC)N(CC)c4cc(Cl)c(Cl)cc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CBIC2,HY-15534,JC-1,JC-1}

> <pdid>
PD047506

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 53 53  0  0  1  0            999 V2000
   21.5246   -3.0245    0.0000 Cl  0  0
   14.9628   -5.2771    0.0000 C   0  0
   13.8401   -4.2824    0.0000 C   0  0
   12.4161   -4.7567    0.0000 C   0  0  2  0  0  0
   12.1156   -6.2263    0.0000 C   0  0
   11.2928   -3.7614    0.0000 C   0  0  1  0  0  0
    9.8684   -4.2341    0.0000 C   0  0  1  0  0  0
    9.5646   -5.7039    0.0000 C   0  0
    8.1402   -6.1766    0.0000 C   0  0
    7.0195   -5.1796    0.0000 O   0  0
    7.8369   -7.6438    0.0000 N   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0  1  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    3.8877   -8.2626    0.0000 O   0  0
    3.8873   -9.7626    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 O   0  0
    8.7491   -3.2342    0.0000 O   0  0
    9.0543   -1.7656    0.0000 C   0  0
   11.5966   -2.2916    0.0000 N   0  0
   10.4759   -1.2946    0.0000 C   0  0
   13.0210   -1.8189    0.0000 C   0  0
   14.1417   -2.8159    0.0000 O   0  0
   13.3248   -0.3491    0.0000 C   0  0  1  0  0  0
   14.7492    0.1236    0.0000 N   0  0
   15.0529    1.5933    0.0000 C   0  0
   13.9323    2.5904    0.0000 O   0  0
   16.4774    2.0661    0.0000 C   0  0  1  0  0  0
   16.7811    3.5358    0.0000 N   0  0
   18.2048    4.0083    0.0000 C   0  0
   17.6007    1.0708    0.0000 C   0  0
   19.0239    1.5448    0.0000 C   0  0
   17.3002   -0.3988    0.0000 C   0  0
   12.2055    0.6508    0.0000 C   0  0
   12.5107    2.1194    0.0000 C   0  0
   10.7809    0.1812    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 11  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 21 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 24 32  1  0
 32 33  2  0
 32 34  1  0
  7 35  1  0
 35 36  1  0
  6 37  1  1
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 41 51  1  0
 51 52  1  0
 51 53  1  0
M  END
> <name>
CCI_2022

> <id>
33081

> <plate>
HYCPK22151

> <well>
A9

> <supplier_cmpd_name>
MMAF (hydrochloride)

> <ctcr_id>
16157

> <supplier_cmpd_id>
HY-15579A

> <smiles>
Cl.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Monomethylauristatin F (hydrochloride)",HY-15579A,"MMAF (hydrochloride)","MMAF (hydrochloride)"}

> <pdid>
PD056756

> <targets>
{ADC Cytotoxin,Microtubule/Tubulin}

> <classes>
{Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 55 57  0  0  1  0            999 V2000
   14.9628   -5.2771    0.0000 C   0  0
   13.8401   -4.2824    0.0000 C   0  0
   12.4161   -4.7567    0.0000 C   0  0  2  0  0  0
   12.1156   -6.2263    0.0000 C   0  0
   11.2928   -3.7614    0.0000 C   0  0  1  0  0  0
    9.8684   -4.2341    0.0000 C   0  0  1  0  0  0
    9.5646   -5.7039    0.0000 C   0  0
    8.1402   -6.1766    0.0000 C   0  0
    7.0195   -5.1796    0.0000 O   0  0
    7.8369   -7.6438    0.0000 N   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0  1  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    3.8877   -8.2626    0.0000 O   0  0
    3.8873   -9.7626    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
   -0.0571   -3.1305    0.0000 N   0  0
   -1.0612   -4.2448    0.0000 C   0  0
   -0.3117   -5.5441    0.0000 C   0  0
    1.1557   -5.2328    0.0000 S   0  0
    8.7491   -3.2342    0.0000 O   0  0
    9.0543   -1.7656    0.0000 C   0  0
   11.5966   -2.2916    0.0000 N   0  0
   10.4759   -1.2946    0.0000 C   0  0
   13.0210   -1.8189    0.0000 C   0  0
   14.1417   -2.8159    0.0000 O   0  0
   13.3248   -0.3491    0.0000 C   0  0  1  0  0  0
   14.7492    0.1236    0.0000 N   0  0
   15.0529    1.5933    0.0000 C   0  0
   13.9323    2.5904    0.0000 O   0  0
   16.4774    2.0661    0.0000 C   0  0  2  0  0  0
   16.7811    3.5358    0.0000 C   0  0
   18.2048    4.0083    0.0000 C   0  0
   15.6605    4.5329    0.0000 C   0  0
   17.6007    1.0708    0.0000 N   0  0
   19.0239    1.5448    0.0000 C   0  0
   17.3002   -0.3988    0.0000 C   0  0
   12.2055    0.6508    0.0000 C   0  0
   12.5107    2.1194    0.0000 C   0  0
   10.7809    0.1812    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 10  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 23 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
  6 36  1  0
 36 37  1  0
  5 38  1  1
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  6
 43 44  1  0
 44 45  2  0
 46 44  1  6
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
M  END
> <name>
CCI_2022

> <id>
33082

> <plate>
HYCPK22151

> <well>
H8

> <supplier_cmpd_name>
Dolastatin 10

> <ctcr_id>
16159

> <supplier_cmpd_id>
HY-15580

> <smiles>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DLS 10","NSC 376128",HY-15580,"Dolastatin 10","Dolastatin 10"}

> <pdid>
PD070053

> <targets>
{ADC Cytotoxin,Microtubule/Tubulin}

> <classes>
{Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

102109  0  0  1  0            999 V2000
    2.5919    1.5012    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9170   -9.7482    0.0000 C   0  0
    5.2187  -10.4937    0.0000 C   0  0
    6.5151   -9.7392    0.0000 C   0  0
    7.8159  -10.4878    0.0000 O   0  0
    7.8190  -11.9878    0.0000 C   0  0
    6.5099   -8.2392    0.0000 C   0  0
    7.8055   -7.4816    0.0000 O   0  0
    7.7982   -5.9816    0.0000 C   0  0
    5.2083   -7.4937    0.0000 C   0  0
    0.0086   -6.0029    0.0000 C   0  0
    0.0091   -7.5029    0.0000 C   0  0
   -1.2897   -8.2534    0.0000 C   0  0
   -2.5890   -7.5039    0.0000 C   0  0
   -2.5895   -6.0039    0.0000 C   0  0
   -3.8880   -5.2513    0.0000 O   0  0
   -3.8865   -3.7505    0.0000 C   0  0
   -5.1850   -2.9979    0.0000 C   0  0
   -6.4850   -3.7461    0.0000 O   0  0
   -5.1834   -1.4971    0.0000 N   0  0
   -6.4819   -0.7445    0.0000 C   0  0
   -6.4803    0.7563    0.0000 C   0  0
   -7.7788    1.5089    0.0000 N   0  0
   -7.7773    3.0098    0.0000 C   0  0
   -6.4772    3.7580    0.0000 O   0  0
   -9.0757    3.7623    0.0000 C   0  0
   -9.0742    5.2632    0.0000 O   0  0
  -10.3727    6.0158    0.0000 C   0  0
  -10.3733    7.5158    0.0000 C   0  0
  -11.6726    8.2653    0.0000 C   0  0
  -12.9714    7.5149    0.0000 C   0  0
  -12.9708    6.0149    0.0000 C   0  0
  -11.6715    5.2653    0.0000 C   0  0
  -14.2693    5.2623    0.0000 C   0  0  1  0  0  0
  -14.2662    3.7614    0.0000 C   0  0
  -12.9654    3.0128    0.0000 C   0  0
  -12.9624    1.5120    0.0000 C   0  0
  -11.6634    0.7619    0.0000 C   0  0
  -11.6634   -0.7381    0.0000 C   0  0
  -12.9625   -1.4881    0.0000 C   0  0
  -12.9594   -2.9889    0.0000 O   0  0
  -11.6593   -3.7371    0.0000 C   0  0
  -14.2615   -0.7381    0.0000 C   0  0
  -15.5628   -1.4858    0.0000 O   0  0
  -16.8608   -0.7339    0.0000 C   0  0
  -14.2615    0.7619    0.0000 C   0  0
  -15.5701    6.0109    0.0000 O   0  0
  -15.5731    7.5117    0.0000 C   0  0
  -14.2753    8.2639    0.0000 O   0  0
  -16.8739    8.2603    0.0000 C   0  0  2  0  0  0
  -18.1704    7.5059    0.0000 C   0  0
  -19.4720    8.2514    0.0000 C   0  0
  -19.4772    9.7514    0.0000 C   0  0
  -18.1807   10.5059    0.0000 C   0  0
  -16.8791    9.7603    0.0000 N   0  0
  -15.5835   10.5179    0.0000 C   0  0
  -14.2806    9.7746    0.0000 O   0  0
  -15.5908   12.0187    0.0000 C   0  0  1  0  0  0
  -16.8960   12.7597    0.0000 C   0  0
  -18.1900   12.0011    0.0000 C   0  0
  -14.2952   12.7763    0.0000 C   0  0
  -14.3004   14.2763    0.0000 C   0  0
  -13.0039   15.0308    0.0000 C   0  0
  -13.0122   16.5316    0.0000 O   0  0
  -14.3149   17.2752    0.0000 C   0  0
  -11.7023   14.2853    0.0000 C   0  0
  -10.4036   15.0376    0.0000 O   0  0
   -9.1030   14.2903    0.0000 C   0  0
  -11.6971   12.7853    0.0000 C   0  0
  -10.3962   12.0368    0.0000 O   0  0
  -10.3932   10.5368    0.0000 C   0  0
  -12.9935   12.0308    0.0000 C   0  0
   -1.2908   -5.2534    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    9.0967   -0.7401    0.0000 O   0  0
    9.0945    0.7599    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0967   -3.7463    0.0000 O   0  0
    9.0946   -5.2463    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    6.4964   -5.2441    0.0000 O   0  0
    5.1964   -5.9923    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 18  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 49 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  2  0
 63 54  1  0
 51 64  1  0
 64 65  1  0
 65 66  2  0
 67 65  1  6
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 67  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  1
 76 77  1  0
 75 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 80 83  2  0
 83 84  1  0
 84 85  1  0
 83 86  1  0
 86 87  1  0
 87 88  1  0
 86 89  2  0
 89 78  1  0
 32 90  2  0
 90 28  1  0
  3 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 93 96  2  0
 96 97  1  0
 97 98  1  0
 96 99  1  0
 99100  1  0
100101  1  0
 99102  2  0
102 91  1  0
M  END
> <name>
CCI_2022

> <id>
33083

> <plate>
HYCPK22151

> <well>
H11

> <supplier_cmpd_name>
Rimiducid

> <ctcr_id>
14936

> <supplier_cmpd_id>
HY-16046

> <smiles>
CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(=O)NCCNC(=O)COc4cccc(c4)[C@@H](CCc5ccc(OC)c(OC)c5)OC(=O)[C@@H]6CCCCN6C(=O)[C@@H](CC)c7cc(OC)c(OC)c(OC)c7)c3)c8cc(OC)c(OC)c(OC)c8

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AP1903,HY-16046,Rimiducid,Rimiducid}

> <pdid>
PD063321

> <targets>
{Apoptosis,FKBP}

> <classes>
{Apoptosis,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 59  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0  1  0  0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0  2  0  0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0  2  0  0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0  2  0  0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4205   -9.7941    0.0000 N   0  0
   -6.3469  -11.2931    0.0000 N   0  0
   -7.6078  -12.1071    0.0000 C   0  0
   -8.9423  -11.4222    0.0000 O   0  0
   -7.5342  -13.6062    0.0000 C   0  0
   -8.7951  -14.4202    0.0000 C   0  0
   -8.7215  -15.9192    0.0000 C   0  0
   -9.9824  -16.7333    0.0000 C   0  0
   -9.9088  -18.2323    0.0000 C   0  0
  -11.1696  -19.0463    0.0000 N   0  0
  -11.2368  -20.5321    0.0000 C   0  0
  -10.0700  -21.4746    0.0000 O   0  0
  -12.6876  -20.9134    0.0000 C   0  0
  -13.4986  -19.6516    0.0000 C   0  0
  -12.5491  -18.4903    0.0000 C   0  0
  -12.9218  -17.0374    0.0000 O   0  0
   -3.8258   -9.6681    0.0000 C   0  0
   -3.7539  -11.1664    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 20  1  0
 18 29  1  0
 29 13  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 10  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35  3  1  0
 35  7  2  0
 15 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  3
 50 51  1  0
 51 46  1  0
 51 52  2  0
 36 53  1  0
 53 54  1  0
M  END
> <name>
CCI_2022

> <id>
33084

> <plate>
HYCPK22152

> <well>
B2

> <supplier_cmpd_name>
Aldoxorubicin

> <ctcr_id>
15497

> <supplier_cmpd_id>
HY-16261

> <smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)\C(=N\NC(=O)CCCCCN6C(=O)C=CC6=O)\CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{INNO-206,DOXO-EMCH,HY-16261,Aldoxorubicin,Aldoxorubicin}

> <pdid>
PD052428

> <targets>
{ADC Cytotoxin,Topoisomerase}

> <classes>
{Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 56 65  0  0  1  0            999 V2000
   -9.0328   -9.2899    0.0000 C   0  0
   -8.9966   -7.7903    0.0000 O   0  0
   -7.6800   -7.0700    0.0000 C   0  0
   -7.6800   -5.6500    0.0000 C   0  0
   -6.4300   -4.9200    0.0000 C   0  0
   -5.1100   -5.6100    0.0000 C   0  0
   -3.9400   -4.9600    0.0000 N   0  0
   -2.8900   -5.5900    0.0000 C   0  0
   -2.8900   -7.0400    0.0000 C   0  0
   -1.5700   -7.8000    0.0000 C   0  0
   -0.3100   -7.0400    0.0000 C   0  0
   -0.3100   -5.5900    0.0000 N   0  0
   -1.5700   -4.8700    0.0000 C   0  0  2  0  0  0
   -2.2700   -2.9700    0.0000 C   0  0
    0.7100    1.5300    0.0000 S   0  0
    0.7100    2.9400    0.0000 C   0  0  1  0  0  0
    2.0000    2.2100    0.0000 C   0  0  1  0  0  0
    3.3400    2.9400    0.0000 C   0  0  2  0  0  0
    4.4800    2.1600    0.0000 N   0  0
    5.3645    2.6265    0.0000 C   0  0
    4.4800    0.7000    0.0000 C   0  0  1  0  0  0
    6.0300    1.4800    0.0000 C   0  0
    6.0000    2.9400    0.0000 C   0  0
    7.2800    3.5500    0.0000 C   0  0
    7.2800    5.0900    0.0000 C   0  0
    8.5979    5.8064    0.0000 C   0  0
    6.0300    5.9000    0.0000 C   0  0
    6.0717    7.3998    0.0000 O   0  0
    4.7945    8.1864    0.0000 C   0  0
    4.7300    5.1600    0.0000 C   0  0
    3.4333    5.9140    0.0000 O   0  0
    4.7300    3.6800    0.0000 C   0  0
    3.2900    0.0000    0.0000 C   0  0  2  0  0  0
    3.3070   -1.4999    0.0000 O   0  0
    2.0000    0.7200    0.0000 N   0  0
    0.7100    0.0000    0.0000 C   0  0  1  0  0  0
    0.7100   -1.4800    0.0000 C   0  0
   -0.5600   -2.2700    0.0000 O   0  0
   -0.5600   -3.7500    0.0000 C   0  0
    0.8402   -4.2881    0.0000 O   0  0
   -0.5600    0.7200    0.0000 C   0  0
   -1.8600    0.0000    0.0000 C   0  0
   -2.3500   -1.4800    0.0000 O   0  0
   -3.7800   -1.4800    0.0000 C   0  0
   -4.2800   -0.1200    0.0000 O   0  0
   -3.1600    0.7200    0.0000 C   0  0
   -3.1600    2.2100    0.0000 C   0  0
   -4.4545    2.9677    0.0000 C   0  0
   -1.8600    2.9400    0.0000 C   0  0
   -1.8631    4.4412    0.0000 O   0  0
   -3.1639    5.1898    0.0000 C   0  0
   -3.1670    6.6898    0.0000 O   0  0
   -4.4616    4.4375    0.0000 C   0  0
   -0.5600    2.2100    0.0000 C   0  0
   -5.0800   -7.0400    0.0000 C   0  0
   -6.3100   -7.8500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 32 18  1  0
 32 23  1  0
 21 33  1  0
 33 34  1  6
 33 35  1  0
 17 35  1  1
 35 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 39 13  1  0
 39 40  2  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 42  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 49 54  2  0
 54 16  1  0
 54 41  1  0
  9 55  1  0
 55  6  1  0
 55 56  2  0
 56  3  1  0
M  END
> <name>
CCI_2022

> <id>
33085

> <plate>
HYCPK22152

> <well>
B3

> <supplier_cmpd_name>
Lurbinectedin

> <ctcr_id>
14937

> <supplier_cmpd_id>
HY-16293

> <smiles>
COc1ccc2[nH]c3c(CCN[C@]34CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(O)c78)[C@H](O)N6[C@@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PM01183,HY-16293,Lurbinectedin,Lurbinectedin}

> <pdid>
PD058822

> <targets>
{DNA Alkylator/Crosslinker,DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    9.5537   -1.4387    0.0000 Cl  0  0
    7.0533   -0.4702    0.0000 C   0  0
    6.4430   -1.8405    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8054   -4.6666    0.0000 O   0  0
    3.9200   -5.8774    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8102   -3.8625    0.0000 N   0  0
   -3.3444   -5.2884    0.0000 C   0  0
   -1.8444   -5.2860    0.0000 C   0  0
   -1.3832   -3.8587    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4964    0.7459    0.0000 O   0  0
   -5.2011    2.9977    0.0000 O   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 19 25  1  0
 25 14  1  0
 25 26  2  0
 26 11  1  0
 17 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
CCI_2022

> <id>
33086

> <plate>
HYCPK22151

> <well>
G2

> <supplier_cmpd_name>
Voreloxin (Hydrochloride)

> <ctcr_id>
14934

> <supplier_cmpd_id>
HY-16518

> <smiles>
Cl.CN[C@H]1CN(C[C@@H]1OC)c2ccc3C(=O)C(=CN(c4nccs4)c3n2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SNS-595 Hydrochloride","Vosaroxin Hydrochloride","AG 7352 Hydrochloride",HY-16518,"Voreloxin (Hydrochloride)","Voreloxin (Hydrochloride)"}

> <pdid>
PD010285

> <targets>
{Apoptosis,Topoisomerase}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 C   0  0  2  0  0  0
    1.6372   -6.4981    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -2.5536    4.4230    0.0000 C   0  0  2  0  0  0
   -4.0507    4.3052    0.0000 C   0  0
   -4.8964    5.5441    0.0000 C   0  0
   -4.2462    6.8959    0.0000 C   0  0
   -2.7505    7.0088    0.0000 C   0  0
   -1.9049    5.7699    0.0000 N   0  0
   -0.4084    5.8841    0.0000 C   0  0
    0.4379    4.6456    0.0000 O   0  0
    0.2418    7.2368    0.0000 C   0  0
   -0.6066    8.4739    0.0000 C   0  0
    0.0405    9.8271    0.0000 C   0  0
   -0.8079   11.0642    0.0000 Cl  0  0
    1.5360    9.9434    0.0000 C   0  0
    2.3844    8.7064    0.0000 C   0  0
    1.7373    7.3531    0.0000 C   0  0
    2.5888    6.1172    0.0000 N   0  0
    4.0850    6.2357    0.0000 S   0  0
    4.9360    5.0005    0.0000 O   0  0
    4.7296    7.5901    0.0000 O   0  0
    5.5802    6.3549    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 11  1  0
 17  6  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <name>
CCI_2022

> <id>
33087

> <plate>
HYCPK22151

> <well>
G7

> <supplier_cmpd_name>
Presatovir

> <ctcr_id>
14612

> <supplier_cmpd_id>
HY-16727

> <smiles>
Cc1cn2nc(cc2nc1N3CC[C@H](N)C3)[C@@H]4CCCCN4C(=O)c5cc(Cl)ccc5NS(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GS-5806,HY-16727,Presatovir,Presatovir}

> <pdid>
PD058645

> <targets>
{RSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 S   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1887   -6.0105    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <name>
CCI_2022

> <id>
33088

> <plate>
HYCPK22152

> <well>
C6

> <supplier_cmpd_name>
Emeramide

> <ctcr_id>
15613

> <supplier_cmpd_id>
HY-16739

> <smiles>
SCCNC(=O)c1cccc(c1)C(=O)NCCS

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BDTH2,HY-16739,Emeramide,Emeramide}

> <pdid>
PD058635

> <targets>
{Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 85 86  0  0  0  0            999 V2000
  -15.5023  -11.7873    0.0000 C   0  0
  -14.0024  -11.8008    0.0000 C   0  0
  -13.2395  -10.5084    0.0000 C   0  0
  -13.9773   -9.2024    0.0000 C   0  0
  -11.7387  -10.5219    0.0000 C   0  0
  -10.9758   -9.2295    0.0000 C   0  0
  -11.7136   -7.9235    0.0000 C   0  0
   -9.4750   -9.2430    0.0000 C   0  0
   -8.7121   -7.9505    0.0000 C   0  0
   -7.2113   -7.9641    0.0000 C   0  0
   -6.4484   -6.6716    0.0000 C   0  0
   -5.0335   -6.1711    0.0000 C   0  0
   -4.7586   -4.6956    0.0000 C   0  0
   -3.3437   -4.1950    0.0000 C   0  0
   -3.0689   -2.7196    0.0000 C   0  0
   -1.9105   -1.7653    0.0000 C   0  0
   -0.4106   -1.7793    0.0000 O   0  0
   -2.6484   -0.4584    0.0000 N   0  0
   -1.8890    0.8298    0.0000 C   0  0
   -0.2724    1.0608    0.0000 C   0  0
    0.3295   -0.1799    0.0000 C   0  0
   -0.6447   -1.3205    0.0000 O   0  0
    2.2653   -0.7674    0.0000 C   0  0
    3.4131    0.1870    0.0000 N   0  0
    3.1607    1.6664    0.0000 C   0  0
    4.3151    2.6255    0.0000 C   0  0
    4.0628    4.1041    0.0000 N   0  0
    2.4569   -2.9016    0.0000 N   0  0
    1.1095   -3.3583    0.0000 C   0  0
    0.1363   -2.2169    0.0000 O   0  0
    0.2521   -4.9831    0.0000 C   0  0
    1.4086   -5.9574    0.0000 C   0  0
    2.8708   -5.6231    0.0000 O   0  0
    0.7280   -7.4762    0.0000 C   0  0
   -0.8600   -6.8982    0.0000 C   0  0
   -1.3654   -5.3628    0.0000 N   0  0
   -2.4694   -6.1741    0.0000 C   0  0
   -2.0789   -7.6224    0.0000 O   0  0
   -4.1285   -5.9959    0.0000 C   0  0
   -5.4645   -5.2223    0.0000 N   0  0
   -5.9486   -4.0671    0.0000 C   0  0
   -4.6525   -3.3120    0.0000 O   0  0
   -7.1280   -2.5417    0.0000 C   0  0
   -8.7897   -2.3413    0.0000 N   0  0
   -9.4257   -0.8434    0.0000 C   0  0
  -10.9143   -0.6583    0.0000 O   0  0
   -8.4642    0.4242    0.0000 C   0  0
  -10.2659    0.8245    0.0000 C   0  0
  -10.4219    2.2966    0.0000 C   0  0
  -11.7693    2.9558    0.0000 O   0  0
   -9.3084    2.9875    0.0000 C   0  0
   -8.0844    2.1695    0.0000 N   0  0
   -6.6096    2.7714    0.0000 C   0  0
   -6.4903    3.7643    0.0000 O   0  0
   -5.2788    1.8081    0.0000 C   0  0
   -4.0490    2.8185    0.0000 N   0  0
   -2.4635    2.3797    0.0000 C   0  0
   -1.4489    3.4845    0.0000 O   0  0
   -5.2209    0.3131    0.0000 C   0  0
   -6.4901   -0.4864    0.0000 C   0  0
   -3.8941   -0.3867    0.0000 O   0  0
   -6.4563   -1.1985    0.0000 C   0  0
   -4.9591   -1.1075    0.0000 O   0  0
   -7.2838    0.0537    0.0000 C   0  0
   -8.7810   -0.0373    0.0000 O   0  0
   -6.6140    1.3967    0.0000 C   0  0
   -7.8178    2.2916    0.0000 C   0  0
   -7.6448    3.7816    0.0000 C   0  0
   -6.2679    4.3768    0.0000 C   0  0
   -6.0949    5.8668    0.0000 O   0  0
   -5.0641    3.4820    0.0000 C   0  0
   -5.2371    1.9920    0.0000 C   0  0
   -4.6585   -7.4087    0.0000 C   0  0
   -3.7060   -8.5675    0.0000 O   0  0
   -6.1390   -7.6549    0.0000 C   0  0
   -6.6670   -9.0598    0.0000 C   0  0
   -8.1467   -9.3058    0.0000 N   0  0
   10.7793   -4.0165    0.0000 C   0  0
   10.7793   -5.5165    0.0000 C   0  0
    9.4801   -6.2661    0.0000 O   0  0
   12.0786   -6.2661    0.0000 O   0  0
   15.8793   -4.0165    0.0000 C   0  0
   15.8793   -5.5165    0.0000 C   0  0
   14.5801   -6.2661    0.0000 O   0  0
   17.1786   -6.2661    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 47  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 19  1  0
 57 58  2  0
 55 59  1  0
 59 60  1  0
 59 61  1  0
 43 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 69 71  1  0
 71 72  2  0
 72 66  1  0
 39 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 78 79  1  0
 79 80  1  0
 79 81  2  0
 82 83  1  0
 83 84  1  0
 83 85  2  0
M  END
> <name>
CCI_2022

> <id>
33089

> <plate>
HYCPK22152

> <well>
E2

> <supplier_cmpd_name>
Caspofungin (Acetate)

> <ctcr_id>
4307

> <supplier_cmpd_id>
HY-17006

> <smiles>
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(NCCN)NC(=O)C2C(O)CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(O)CN3C(=O)C(NC1=O)C(C)O)C(O)C(O)c4ccc(O)cc4)C(O)CCN.CC(O)=O.CC(O)=O

> <pd_targets>
{CAFKS1,GSC1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor","fungal 1","3-beta-D-glucan synthase inhibitor"}

> <synonyms>
{"Caspofungin acetate",179463-17-3,179463173,"Caspofungin (Acetate)","MK-0991 (Acetate);L-743872 (Acetate)","MK0991 (Acetate);L743872 (Acetate)",AKOS026750216,LS-15513,LS15513,FT-0664404,FT0664404,S30
73,"Caspofungin Acetate"}

> <pdid>
PD009981

> <targets>
{Others,Antibiotic,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{21864560}

$$$$
CCI_2022
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 Pt  0  0
    1.3000   -0.7500    0.0000 N   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    2.5993    0.0004    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <name>
CCI_2022

> <id>
33090

> <plate>
HYCPK22151

> <well>
C3

> <supplier_cmpd_name>
Cisplatin

> <ctcr_id>
1976

> <supplier_cmpd_id>
HY-17394

> <smiles>
N[Pt](N)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{XIAP}

> <broad_moa>
{"DNA alkylating agent","DNA synthesis inhibitor"}

> <synonyms>
{"azanide; dichloroplatinum(2+)","azanide; bis(chloranyl)platinum(2+)",FT-0623946,FT0623946,A809760,AKOS027470117,cis-Diaminedichloroplatinum,cisDiaminedichloroplatinum,cis-Diamminedichlorplatine,cisD
iamminedichlorplatine,"cis-Dichlorodiamine platinum","cisDichlorodiamine platinum","Platinum, diamminedichloro-","Platinum, diamminedichloro",azanide;dichloroplatinum,119875,NSC119875,S1166,"NSC 11987
5
NSC 119875",Cisplatin}

> <pdid>
PD021732

> <targets>
{DNA/RNA Synthesis,Autophagy,DNA Alkylator/Crosslinker,Ferroptosis}

> <classes>
{DNA Damage,Radiation-Sensitizing Agents,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24191118,86820626,2767}

$$$$
CCI_2022
  SciTegic11012413012D

 65 67  0  0  1  0            999 V2000
    8.8875    3.1996    0.0000 C   0  0
    7.6000    2.4300    0.0000 C   0  0  2  0  0  0
    6.2900    3.1700    0.0000 O   0  0
    5.0100    2.4600    0.0000 C   0  0
    5.0211    0.9600    0.0000 O   0  0
    3.7400    3.1400    0.0000 C   0  0
    2.4600    2.4600    0.0000 C   0  0  2  0  0  0
    2.4464    0.9601    0.0000 O   0  0
    1.1800    3.1700    0.0000 C   0  0
    0.0000    2.4600    0.0000 C   0  0  2  0  0  0
    0.0521    0.9609    0.0000 O   0  0
   -1.3900    3.1700    0.0000 C   0  0
   -2.6200    2.4600    0.0000 C   0  0  2  0  0  0
   -2.6061    0.9601    0.0000 O   0  0
   -3.8500    3.1400    0.0000 C   0  0
   -5.1800    2.4300    0.0000 C   0  0
   -6.4600    3.1400    0.0000 C   0  0  1  0  0  0
   -6.4503    4.6400    0.0000 O   0  0
   -7.7800    2.4300    0.0000 C   0  0  2  0  0  0
   -7.8372    0.9311    0.0000 O   0  0
   -9.0600    3.2500    0.0000 C   0  0
  -10.2600    2.4100    0.0000 C   0  0  2  0  0  0
  -10.3367    3.9080    0.0000 O   0  0
  -11.5700    3.1400    0.0000 C   0  0
  -12.8500    2.4100    0.0000 C   0  0  2  0  0  0
  -14.1470    3.1634    0.0000 O   0  0
  -12.8500    0.9200    0.0000 C   0  0  2  0  0  0
  -11.6000    0.2200    0.0000 C   0  0  2  0  0  0
  -11.5700   -1.2300    0.0000 C   0  0
  -10.1600   -2.0000    0.0000 C   0  0  1  0  0  0
  -10.1710   -3.5010    0.0000 O   0  0
  -11.4756   -4.2429    0.0000 C   0  0  1  0  0  0
  -12.7682   -3.4817    0.0000 O   0  0
  -14.0737   -4.2204    0.0000 C   0  0  1  0  0  0
  -15.3662   -3.4591    0.0000 C   0  0
  -14.0867   -5.7203    0.0000 C   0  0  2  0  0  0
  -15.3922   -6.4590    0.0000 O   0  0
  -12.7942   -6.4816    0.0000 C   0  0  1  0  0  0
  -12.8073   -7.9815    0.0000 N   0  0
  -11.4887   -5.7429    0.0000 C   0  0  1  0  0  0
  -10.1963   -6.5042    0.0000 O   0  0
   -8.7700   -1.2900    0.0000 C   0  0
   -7.4200   -2.0400    0.0000 C   0  0
   -6.0400   -1.3600    0.0000 C   0  0
   -4.6800   -2.1000    0.0000 C   0  0
   -3.3000   -1.4100    0.0000 C   0  0
   -1.9200   -2.1500    0.0000 C   0  0
   -0.5900   -1.4700    0.0000 C   0  0
    0.7100   -2.2200    0.0000 C   0  0
    2.0600   -1.5700    0.0000 C   0  0
    3.4200   -2.2700    0.0000 C   0  0
    4.7600   -1.5800    0.0000 C   0  0
    6.1600   -2.3300    0.0000 C   0  0
    7.5400   -1.6300    0.0000 C   0  0
    8.8600   -2.4100    0.0000 C   0  0
   10.2600   -1.6800    0.0000 C   0  0  2  0  0  0
   11.5931   -2.3677    0.0000 C   0  0
    9.9400    0.6300    0.0000 C   0  0  1  0  0  0
   11.0118    1.6794    0.0000 O   0  0
    7.6300    1.0000    0.0000 C   0  0  1  0  0  0
    6.4988    0.0149    0.0000 C   0  0
  -10.2900    0.9200    0.0000 O   0  0
  -14.1386    0.1501    0.0000 C   0  0
  -14.1154   -1.3497    0.0000 O   0  0
  -15.4493    0.8795    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  6
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 32  1  0
 40 41  1  6
 30 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  1
 56 58  1  0
 58 59  1  6
 58 60  1  0
 60  2  1  0
 60 61  1  1
 28 62  1  0
 62 22  1  0
 27 63  1  6
 63 64  1  0
 63 65  2  0
M  END
> <name>
CCI_2022

> <id>
33091

> <plate>
HYCPK22151

> <well>
H3

> <supplier_cmpd_name>
Nystatin

> <ctcr_id>
7170

> <supplier_cmpd_id>
HY-17409

> <smiles>
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2)C(O)
=O

> <pd_targets>
{HSD17B10,FFP,LMNA,CYP2C19,CTDSP1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase,Protease,"Cytochrome P450",Phosphatase,"Cysteine protease","Cytochrome P450 family 2","Protein Phosphatase","Cysteine protease CA clan","Cyto
chrome P450 family 2C","Serine/threonine protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives",Mitotic,"Biological oxidations","Branched-chain amino acid catabolism","M Phase","Phase I - Functionalization of compounds","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{}

> <broad_moa>
{"fungal ergosterol inhibitor"}

> <synonyms>
{nystatin,"Nystatin (Fungicidin)",SCHEMBL10073781,1400-61-9,1400619,s1934,AKOS024464748,ZINC252517950,CCG-270578,CCG270578,NCGC00386193-01,NCGC0038619301,Q251005,S1934}

> <pdid>
PD014628

> <targets>
{Others,Antibiotic,Apoptosis,Fungal}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{44424838}

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8634    3.7731    0.0000 Cl  0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 N   0  0
    1.2990   -0.7500    0.0000 P   0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
33092

> <plate>
HYCPK22152

> <well>
B8

> <supplier_cmpd_name>
Ifosfamide

> <ctcr_id>
6550

> <supplier_cmpd_id>
HY-17419

> <smiles>
ClCCN[P]1(=O)OCCCN1CCCl

> <pd_targets>
{KMT2A,MEN1,LMNA,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Reader,Hydrolase,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP2A6,CYP2B6,CYP2C18,CYP2C19,CYP2C8,CYP2C9,CYP3A4,CYP3A5,CYP3A7,PTGS1}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{ifosfamide,Isophosphamide,3778-73-2,3778732,Iphosphamide,Isofosfamide,Ifosfamid,Mitoxana,Ifex,Iphosphamid,Isoendoxan,Naxamide,I-Phosphamide,IPhosphamide,Holoxan,Cyfos,Ifsofamide,"Holoxan 1000","ASTA 
Z 4942",Ifosfamida,Ifosfamidum,"MJF 9325",isosfamide,NCI-C01638,NCIC01638,MJ,T1055,109724,S1302,1505480,Prestw-833,"NSC 109724",Ifosfamide,IFOSFAMIDE}

> <pdid>
PD000385

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3690}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    6.5005   -2.2411    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  2  0  0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0  1  0  0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 22  1  0
 19 30  1  0
 30  9  1  0
 30 14  1  6
M  END
> <name>
CCI_2022

> <id>
33093

> <plate>
HYCPK22151

> <well>
E5

> <supplier_cmpd_name>
Simvastatin

> <ctcr_id>
3301

> <supplier_cmpd_id>
HY-17502

> <smiles>
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <pd_targets>
{HMGCR,AMPC,BCHE,CYP2C8,HMG1,ABCB11,FTL,ACHE,ABCB1,SLCO1B1,ABCC2,ITGAL,HDAC2,ALDH1A1,USP2,KDM4E,SMN1,RORC,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Unclassified protein",Adhesion,"Epigenetic regulator","Transcription factor",Oxidoreductase,Hydrolase,"Cytochrome P450","Primary active transporter","Electrochemical transporter",
Eraser,Protease,Reader,"Nuclear receptor","Cytochrome P450 family 2","ATP-binding cassette","SLC superfamily of solute carriers","Histone deacetylase","Cysteine protease","Lysine demethylase","Methyl-
lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2C","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypep
tides","ABCC subfamily","HDAC class I","Cysteine protease CA clan","Jumonji domain-containing","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P45
0 2C8","Cysteine protease C19 family","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Lanosterol biosynthesis pathway","Acetylcholine turnover","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Catalytic r
eceptors","Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","CYP2 family: drug metabolising subset","ABCB subfamily","SLCO family of organic anion transporting pol
ypeptides","ABCC subfamily",Integrins,"3.5.1.- Histone deacetylases (HDACs)","CA: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP3 family","C19: Ubiq
uitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport",Disease,"Gene expression (Transcription)","Metabolism of RNA","Metabolism of lipids","Biological oxidations","Membrane Trafficking","Abacavir transport and met
abolism","Disorders of transmembrane transporters","RNA Polymerase II Transcription","Metabolism of non-coding RNA","Metabolism of steroids","Phospholipid metabolism","Phase I - Functionalization of c
ompounds","trans-Golgi Network Vesicle Budding","Abacavir transmembrane transport","ABC transporter disorders","Generic Transcription Pathway","snRNP Assembly","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Glycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Go
lgi Associated Vesicle Biogenesis","Defective ABCC2 causes DJS","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Activ
ation of gene expression by SREBF (SREBP)","Synthesis of PC",Xenobiotics,"Synthesis of bile acids and bile salts","Recycling of bile acids and salts","RUNX3 Regulates Immune Response and Cell Migratio
n","Regulation of TP53 Activity","Biosynthesis of maresins","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Activity through Acetylation",
"Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like SPMs","Regulation of TP53 Degradation"}

> <broad_targets>
{HMGCR,ITGB2}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{79902-63-9,79902639,"79902 63 9",Zocor,Synvinolin,Sinvacor,Denan,Lipex,MK-733,MK733,"MK 733",Sivastin,Lodales,Simvastatine,Cholestat,Colemin,Simovil,Medipo,Pantok,Simvastatina,Simvastatinum,Velostati
n,Zocord,Zorced,"Simvastatin lactone","Simvastatin (Zocor)",Lipovas,T0687,1965,SAM002589969,1504236,Prestw-865,Simvastatin,CPD000718785,SIMVASTATIN}

> <pdid>
PD001216

> <targets>
{Apoptosis,Autophagy,Ferroptosis,HMG-CoA Reductase (HMGCR),Mitophagy}

> <classes>
{antihyperlipidemic,HMGCoA reductase inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54454}

$$$$
CCI_2022
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    2.5968    2.9990    0.0000 C   0  0
    3.8969    2.2508    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
CCI_2022

> <id>
33094

> <plate>
HYCPK22152

> <well>
D4

> <supplier_cmpd_name>
NMDA

> <ctcr_id>
2964

> <supplier_cmpd_id>
HY-17551

> <smiles>
CN[C@H](CC(O)=O)C(O)=O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,HSD17B10,TSHR,CYP1A2,ALDH1A1,FFP,KDM4E,CHRM1,HPN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Epigenetic regulator","Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Transferase,Eraser,Protease,"Ionotrop
ic glutamate receptor","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Lysine demethylase","Small molecule receptor (family A GPCR)","Serine protease","NMDA receptor","Glycohormone rece
ptor","Cytochrome P450 family 1A","Jumonji domain-containing","Monoamine receptor","Serine protease PA clan","Cytochrome P450 1A1","Acetylcholine receptor","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Ligand-gated ion channels","Glycoprotein hormone receptors","CYP1 family","1.14.11.- Hi
stone demethylases","Acetylcholine receptors (muscarinic)","Ionotropic glutamate receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Neuronal System","Metabolism of amino acids and derivatives","Infectious disease","Biological oxidations","Signaling by GPCR","Signaling by Receptor Tyrosine
 Kinases","Transmission across Chemical Synapses","Branched-chain amino acid catabolism","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Signaling by MET","Neu
rotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Class A/1 (Rhodopsin-like re
ceptors)","MET Receptor Activation","Activation of NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding recept
ors","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine recep
tors","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{"NmethylDaspartic acid",NMDA,6384-92-5,6384925,N-Methylaspartate,NMethylaspartate,N-Methyl-D-aspartate,NMethylDaspartate,"D-Aspartic acid, N-methyl-","DAspartic acid, Nmethyl","Methyl aspartic acid",
"n-methyl-d-aspartic acid (nmda)","nmethyldaspartic acid (nmda)","(R)-2-(Methylamino)succinic acid","(R)2(Methylamino)succinic acid","NMDA (N-Methyl-D-aspartic acid)","NMDA (NMethylDaspartic acid)",UN
II-1903B9Q6,UNII1903B9Q6,T6608,S7072,1503636,"N-METHYL-D-ASPARTIC ACID (NMDA)"}

> <pdid>
PD000968

> <targets>
{GluR,Endogenous Metabolite,iGluR}

> <classes>
{NMDA agonist,Neuronal Signaling,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{22880}

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 Cl  0  5
    2.5951   -3.0039    0.0000 Pt  0  0
    3.8953   -2.2559    0.0000 Cl  0  5
    2.5928   -4.5039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  5
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    2.5909   -6.0056    0.0000 C   0  0
    1.6323   -1.8527    0.0000 O   0  5
    1.6337   -0.3519    0.0000 C   0  0
    0.3358    0.4001    0.0000 O   0  0
    2.9337    0.3964    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  5   1  -1   2   4   3  -1  12  -1  16  -1
M  END
> <name>
CCI_2022

> <id>
33095

> <plate>
HYCPK22151

> <well>
F3

> <supplier_cmpd_name>
Satraplatin

> <ctcr_id>
14933

> <supplier_cmpd_id>
HY-17576

> <smiles>
[Cl-][Pt+4]([Cl-])(N)(NC1CCCCC1)([O-]C(=O)C)[O-]C(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BMS182751,BMY45594,JM216,HY-17576,Satraplatin,Satraplatin}

> <pdid>

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    3.8919   -5.2525    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4971   -0.7566    0.0000 C   0  0
    6.4995    0.7434    0.0000 C   0  0
    5.2016    1.4955    0.0000 C   0  0
    3.9014    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2971   -3.7515    0.0000 C   0  0  2  0  0  0
   -0.0035   -3.0026    0.0000 O   0  0
   -1.3029   -3.7537    0.0000 C   0  0
   -2.6028   -3.0052    0.0000 C   0  0
   -1.3017   -5.2537    0.0000 C   0  0
   -2.6012   -4.5050    0.0000 C   0  0
    1.3014   -5.2523    0.0000 C   0  0
    2.6021   -5.9994    0.0000 O   0  0
    0.0043   -6.0057    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 11  1  0
 22 23  2  0
 23 14  1  0
 23 18  1  0
 10 24  2  0
 24  2  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
CCI_2022

> <id>
33096

> <plate>
HYCPK22151

> <well>
E6

> <supplier_cmpd_name>
BI 224436

> <ctcr_id>
15940

> <supplier_cmpd_id>
HY-18595

> <smiles>
Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18595,"BI 224436","BI 224436"}

> <pdid>
PD063288

> <targets>
{HIV,HIV Integrase}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  7  1  0
M  END
> <name>
CCI_2022

> <id>
33097

> <plate>
HYCPK22152

> <well>
D6

> <supplier_cmpd_name>
3-Methyladenine

> <ctcr_id>
1181

> <supplier_cmpd_id>
HY-19312

> <smiles>
Cn1cnc(N)c2ncnc12

> <pd_targets>
{ADORA2A,ADORA1,ADORA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3Methyladenine,3-MA,3MA,S2767,T1879,SY-3MA,3-Methyladenine}

> <pdid>
PD006476

> <targets>
{PI3K,autophagy,Autophagy,"Endogenous Metabolite",Mitophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1673}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 10  1  0
  2 15  1  0
 15 16  1  0
M  END
> <name>
CCI_2022

> <id>
33098

> <plate>
HYCPK22151

> <well>
C7

> <supplier_cmpd_name>
trans-Zeatin

> <ctcr_id>
12496

> <supplier_cmpd_id>
HY-19700

> <smiles>
CC(=CCNC1=NC=NC2=C1NC=N2)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RANSZEATI,13114-27-7,13114277,"2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-","2Buten1ol, 2methyl4(1Hpurin6ylamino)",6-(4-Hydroxy-3-methylbut-2-enylamino)purine,6(4Hydroxy3methylbut2enylamino)purine
,(Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,(Z)2methyl4(7Hpurin6ylamino)but2en1ol,2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,2methyl4(7Hpurin6ylamino)but2en1ol,131140-27-7,131140277,AKOS030228
159,MCULE-7761672825,MCULE7761672825,M,TMS2181,TMS2179,trans-Zeatin,Zeatin}

> <pdid>
PD087002

> <targets>
{ERK,MEK,Endogenous Metabolite}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt,Metabolic Enzyme/Protease}

> <pubchem_cids>
{15419}

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    6.4883   -5.2623    0.0000 C   0  0
    7.7881   -6.0127    0.0000 N   0  0
    9.0883   -5.2632    0.0000 C   0  0
    9.0888   -3.7632    0.0000 S   0  0
   10.3881   -6.0136    0.0000 N   0  0
   11.6883   -5.2640    0.0000 C   0  0
   12.9884   -6.0121    0.0000 C   0  0
   14.2864   -5.2603    0.0000 C   0  0
   14.2843   -3.7603    0.0000 C   0  0
   12.9842   -3.0121    0.0000 C   0  0
   11.6862   -3.7639    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    5.1939   -3.0097    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 14 25  1  0
 25 26  2  0
 26 11  1  0
M  END
> <name>
CCI_2022

> <id>
33099

> <plate>
HYCPK22151

> <well>
D8

> <supplier_cmpd_name>
LED209

> <ctcr_id>
13102

> <supplier_cmpd_id>
HY-19748

> <smiles>
O=S(=O)(Nc1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LED209,245342-14-7,245342147,1-phenyl-3-(4-(phenylsulfamoyl)phenyl)thiourea,1phenyl3(4(phenylsulfamoyl)phenyl)thiourea,N-Phenyl-4-(3-phenylthioureido)benzenesulfonamide,NPhenyl4(3phenylthioureido)ben
zenesulfonamide,LED-209,"LED209 hydrate",CHEMBL516533,SCHEMBL3396831,AOB6862,DTXSID20392338,"LED 209;LED-209","LED 209;LED209","LED-209;LED 209","LED209;LED 209",BCP15313,EX-A2091,EXA2091,ZI,T2703}

> <pdid>
PD021076

> <targets>
{QseC,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{3421033}

$$$$
CCI_2022
  SciTegic11012413012D

 50 53  0  0  1  0            999 V2000
    5.8568   -3.1923    0.0000 Cl  0  0
    5.5700   -1.7200    0.0000 C   0  0
    4.0900   -1.1900    0.0000 C   0  0
    3.3700   -2.4900    0.0000 N   0  0
    1.8200   -2.7700    0.0000 C   0  0
    1.5322   -3.7277    0.0000 O   0  0
    0.7000   -1.7000    0.0000 C   0  0
   -0.7300   -2.1700    0.0000 C   0  0  1  0  0  0
   -1.0505   -3.6356    0.0000 O   0  0
    0.0584   -4.6469    0.0000 C   0  0
    1.0113   -4.3437    0.0000 O   0  0
   -0.2620   -6.1131    0.0000 C   0  0  1  0  0  0
    0.8469   -7.1245    0.0000 N   0  0
    0.5264   -8.5907    0.0000 C   0  0
   -0.9030   -9.0456    0.0000 O   0  0
    1.6353   -9.6020    0.0000 C   0  0
    1.3148  -11.0682    0.0000 C   0  0
    2.4231  -12.0790    0.0000 S   0  0
    2.2762   -6.6696    0.0000 C   0  0
   -1.6914   -6.5680    0.0000 C   0  0
   -1.8400   -1.1100    0.0000 C   0  0  2  0  0  0
   -2.9500    0.0000    0.0000 O   0  0
   -3.2900   -1.5700    0.0000 C   0  0  2  0  0  0
   -4.5900   -0.8000    0.0000 C   0  0  1  0  0  0
   -4.5900    0.7600    0.0000 C   0  0  1  0  0  0
   -5.9000    1.5100    0.0000 O   0  0
   -5.9000    3.0700    0.0000 C   0  0
   -7.1909    3.8340    0.0000 O   0  0
   -4.5700    3.8000    0.0000 N   0  0
   -3.2500    3.0500    0.0000 C   0  0  2  0  0  0
   -3.2350    4.5499    0.0000 O   0  0
   -3.2700    1.4700    0.0000 C   0  0
   -1.9400    3.7600    0.0000 C   0  0  2  0  0  0
   -1.9360    5.2612    0.0000 O   0  0
   -3.2326    6.0154    0.0000 C   0  0
   -0.6200    3.0100    0.0000 C   0  0
    0.6900    3.7600    0.0000 C   0  0
    0.6963    5.2522    0.0000 C   0  0
    3.3400    3.7500    0.0000 C   0  0
    4.6446    3.0257    0.0000 C   0  0
    4.9500    1.3900    0.0000 C   0  0
    3.7900    0.4000    0.0000 C   0  0
    6.4400    0.9200    0.0000 C   0  0
    6.7800   -0.6400    0.0000 C   0  0
    8.2093   -1.0939    0.0000 O   0  0
    9.3178   -0.0834    0.0000 C   0  0
    2.0624    2.9640    0.0000 C   0  0
   -5.8932   -1.5427    0.0000 C   0  0
   -0.7916   -0.0372    0.0000 C   0  0
    4.2438   -3.7092    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 12 20  1  1
  8 21  1  0
 21 22  1  0
 23 22  1  6
 23 21  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 25  1  0
 30 33  1  0
 33 34  1  6
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 41 43  1  0
 43 44  2  0
 44  2  1  0
 44 45  1  0
 45 46  1  0
 39 47  1  0
 24 48  1  6
 21 49  1  6
  4 50  1  0
M  END
> <name>
CCI_2022

> <id>
33100

> <plate>
HYCPK22152

> <well>
D11

> <supplier_cmpd_name>
Mertansine

> <ctcr_id>
11576

> <supplier_cmpd_id>
HY-19792

> <smiles>
Clc1c2N(C(=O)C[C@@H](OC(=O)[C@@H](N(C(=O)CCS)C)C)[C@@]3(O[C@@H]3[C@@H]([C@H]3OC(=O)N[C@](O)(C3)[C@H](OC)/C=C\C=C(\Cc(c2)cc1OC)/C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{T1992,Mertansine}

> <pdid>
PD045748

> <targets>
{tubulin,ADC Cytotoxin,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{133640191}

$$$$
CCI_2022
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
   -1.9873  -13.1122    0.0000 C   0  0
   -2.4346  -11.6804    0.0000 C   0  0
   -1.4185  -10.5759    0.0000 C   0  0
    0.0452  -10.9039    0.0000 O   0  0
   -0.9597  -12.0354    0.0000 C   0  0
    0.5043  -12.3622    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0  2  0  0  0
    7.7935    3.0231    0.0000 O   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 20  1  0
 27 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 13  1  0
 32 16  1  0
 32 33  1  6
M  END
> <name>
CCI_2022

> <id>
33101

> <plate>
HYCPK22151

> <well>
G3

> <supplier_cmpd_name>
Seocalcitol

> <ctcr_id>
14042

> <supplier_cmpd_id>
HY-32341

> <smiles>
CCC(O)(CC)\C=C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EB 1089",HY-32341,Seocalcitol,Seocalcitol}

> <pdid>
PD015589

> <targets>
{VD/VDR}

> <classes>
{Vitamin D Related}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  6
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 28 29  2  0
M  END
> <name>
CCI_2022

> <id>
33102

> <plate>
HYCPK22151

> <well>
F2

> <supplier_cmpd_name>
Calcifediol

> <ctcr_id>
7390

> <supplier_cmpd_id>
HY-32351

> <smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C

> <pd_targets>
{RORC,VDR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone recepto
r subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{Calcifediol,Calcidiol,"25-hydroxyvitamin D3","25hydroxyvitamin D3",25-Hydroxycholecalciferol,25Hydroxycholecalciferol,19356-17-3,19356173,Hidroferol,"Calcifediol anhydrous",Didrogyl,"25-Hydroxyvitami
n D","25Hydroxyvitamin D",Calderol,Calcifediolum,Rayaldee,"Ro 8-8892","Ro 88892","5,6-cis-25-Hydroxyvitamin D3","5,6cis25Hydroxyvitamin D3",Cholecalciferol,25-hy,25hy,T6430,S1469}

> <pdid>
PD010203

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5283731}

$$$$
CCI_2022
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    7.6621    5.9972    0.0000 C   0  0
    7.1993    4.5704    0.0000 C   0  0
    5.7321    4.2583    0.0000 C   0  0
    8.2034    3.4549    0.0000 C   0  0
    7.7403    2.0273    0.0000 C   0  0  2  0  0  0
    8.7444    0.9119    0.0000 N   0  0
    8.2814   -0.5157    0.0000 C   0  0
    7.3032   -0.7238    0.0000 O   0  0
    9.2855   -1.6312    0.0000 C   0  0  1  0  0  0
   10.7526   -1.3191    0.0000 O   0  0
    8.8224   -3.0588    0.0000 C   0  0  1  0  0  0
    9.8252   -4.1754    0.0000 C   0  0
   11.2939   -3.8661    0.0000 C   0  0
   12.2978   -4.9806    0.0000 C   0  0
   13.7650   -4.6685    0.0000 C   0  0
   14.2283   -3.2419    0.0000 C   0  0
   13.2244   -2.1273    0.0000 C   0  0
   11.7572   -2.4394    0.0000 C   0  0
    7.3538   -3.3681    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0
    6.6614   -1.3009    0.0000 O   0  0
    4.8823   -2.5608    0.0000 O   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    6.2730    1.7120    0.0000 C   0  0
    5.8118    0.2847    0.0000 O   0  0
    5.2672    2.8248    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 24  1  0
 36 31  1  0
  5 37  1  0
 37 38  2  0
 37 39  1  0
M  END
> <name>
CCI_2022

> <id>
33103

> <plate>
HYCPK22151

> <well>
E10

> <supplier_cmpd_name>
E3 ligase Ligand 8

> <ctcr_id>
15931

> <supplier_cmpd_id>
HY-43961

> <smiles>
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-43961,"E3 ligase Ligand 8","E3 ligase Ligand 8"}

> <pdid>
PD054527

> <targets>
{Ligand for E3 Ligase}

> <classes>
{PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.2482   -7.0118    0.0000 C   0  0
    3.1630   -8.0473    0.0000 C   0  0
    4.6022   -8.4694    0.0000 C   0  0
    5.6883   -7.4345    0.0000 C   0  0
    7.1276   -7.8569    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 N   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0084  -10.4988    0.0000 C   0  0
    1.3062   -9.7467    0.0000 C   0  0
    1.3038   -8.2467    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  3  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 36 27  1  0
M  END
> <name>
CCI_2022

> <id>
33104

> <plate>
HYCPK22151

> <well>
F4

> <supplier_cmpd_name>
Dactolisib

> <ctcr_id>
1084

> <supplier_cmpd_id>
HY-50673

> <smiles>
CN1C(=O)N(c2ccc(cc2)C(C)(C)C#N)c3c1cnc4ccc(cc34)c5cnc6ccccc6c5

> <pd_targets>
{ATR,CHEK1,PIK3CG,PIK3CD,PIK3CB,MTOR,PIK3R5,PIK3R1,PIK3CA,MAP4K2,LTK,JAK3,ALK,CSF1R,CLK4,PIK3C2B,PIK3C3,AURKB,ATM,PIK3C2A,LIMK1,LRRK2,NEK2,MLST8,RPTOR,CDK7,ACVR1,MET,MAP4K5,ABCB11,PIK3R2,PIK3R3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,Transferase,"Primary active transporter","Protein Kinase","ATP-binding cassette","Atypical protein kinase group","CAMK protein kinase group","STE protein kinase group","TK p
rotein kinase group","TKL protein kinase group","CMGC protein kinase group","Other protein kinase group","ABCB subfamily","Atypical protein kinase PIKK family","CAMK protein kinase CAMK1 family","STE 
protein kinase STE20 family","Tyrosine protein kinase Alk family","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CLK
 family","Other protein kinase AUR family","TKL protein kinase LISK family","TKL protein kinase LRRK family","Other protein kinase NEK family","CMGC protein kinase CDK family","Tyrosine protein kinase
 Met family","CAMK protein kinase CHK1 subfamily","Atypical protein kinase FRAP subfamily","STE protein kinase KHS subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase LIMK subfam
ily","CMGC protein kinase CDK7 subfamily","TKL protein kinase STKR1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","ATP-binding cassette transporter family",Atypical,"CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying ki
nases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","Phosphatidyl inositol 3' kinase-related
 kinases (PIKK) family","CAMK-like (CAMKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","STE20 family","TK: Tyrosine kinase","CLK family","Phosphatidylinositol-4-phosphate 3-kinase 
family","Phosphatidylinositol 3-kinase family","Other protein kinases","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","ATR subfamily","CHK1 subfamily","FRAP subfamily","KHS subfami
ly","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","Other PIKK family kinases","LIM domain kinase (LISK) family","Leucine-rich repeat kinase (L
RRK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","CDK7 subfamily","Receptor serine/threonine kinase (RSTK) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor fa
mily","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","LIMK subfamily","Type I receptor serine/threonine kinases","Type X RTKs: HGF (hepatocyte growth factor) recep
tor family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Immune System","Signal Transduction","Gene expression (Transcription)",Disease,"Cell Cycle","Developmental Biology","DNA Double-Strand Break Repair","Metabolism of lipids","C
ytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers",Mitoti
c,"Cell Cycle Checkpoints","Nervous system development","Signaling by Non-Receptor Tyrosine Kinases","Infectious disease","Homology Directed Repair","Phospholipid metabolism","Signaling by Interleukin
s","Signaling by Insulin receptor","Generic Transcription Pathway","Signaling by FGFR in disease","M Phase","G1/S DNA Damage Checkpoints","Axon guidance","Signaling by PTK6","Regulation of mitotic cel
l cycle","HIV Infection","Metabolism of steroids","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insu
lin receptor signalling cascade","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Interleukin-2 family signaling","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anap
hase","p53-Dependent G1/S DNA damage checkpoint","Semaphorin interactions","PTK6 promotes HIF1A stabilization","APC/C-mediated degradation of cell cycle proteins","HIV Life Cycle","Bile acid and bile 
salt metabolism","HDR through Homologous Recombination (HRR)","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signaling","IRS-mediated signalling","Regulation of TP53 Activity","F
GFR1 mutant receptor activation","Interleukin-15 signaling","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Synthesis of PIPs at the early endosome membrane","Sema4D in semaphorin signaling
","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Late Phase of HIV Life Cycle","Synthesis of bile acids and bile salts","Homologous DNA Pairing and Strand Exchange","P
I3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Separation of Sister Chromatids","Stabilization of p53","Sema4D induced cell migration and g
rowth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and
 bile salts via 7alpha-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Autodegradation of the E3 ubiquitin ligase COP1","APC:Cdc
20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","APC-Cdc20 mediated degradation of Nek2A","Tat-mediated elongation of t
he HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{ATR,MTOR,PIK3CA,PIK3CD,PIK3CG}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{dactolisib,915019-65-7,915019657,NVP-BEZ235,NVPBEZ235,BEZ235,"NVP-BEZ 235","NVPBEZ 235",BEZ-235,"BEZ 235","NVP BEZ235","BEZ235 (NVP-BEZ235)","BEZ235 (NVPBEZ235)",NVP-BEZ-235,UNII-RUJ6Z9Y0DT,UNIIRUJ6Z
9Y0DT,"BEZ235 (NVP-BEZ235, Dactolisib)","BEZ235 (NVPBEZ235, Dactolisib)",RUJ6Z9Y0DT,CHEBI:71952,BEZ235(NVP-BEZ235),BEZ235(NVPBEZ235),"915019-65-7 (free base)","915019657 (free base)",T2235,S1009,Dacto
lisib}

> <pdid>
PD003533

> <targets>
{mTOR,"PI3K MTOR",Autophagy,PI3K}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{11977753}

$$$$
CCI_2022
  SciTegic11012413012D

 69 72  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1455    9.0106    0.0000 O   0  0
    7.5532    8.4901    0.0000 P   0  0
    7.8057    7.0115    0.0000 C   0  0
    8.9599    7.9692    0.0000 C   0  0
    8.7078    9.4476    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 47  1  0
 52 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 59  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 17  1  0
 45 68  1  0
 68 69  1  0
M  END
> <name>
CCI_2022

> <id>
33105

> <plate>
HYCPK22151

> <well>
H4

> <supplier_cmpd_name>
Ridaforolimus

> <ctcr_id>
3035

> <supplier_cmpd_id>
HY-50908

> <smiles>
COC1CC(CCC1O[P](C)(C)=O)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{MTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{EFOROLIMUS(MK8669,Ridaforolimus,572924-54-0,572924540,FT-0674424,FT0674424,S1022,Deforolimus(MK-8669),"Ridaforolimus (Deforolimus, MK-8669)"}

> <pdid>
PD012223

> <targets>
{mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy}

> <pubchem_cids>
{71433797}

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0  2  0  0  0
   -5.1237   -3.0850    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0  1  0  0  0
    5.1923    7.5071    0.0000 O   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0  2  0  0  0
    7.7905    3.0072    0.0000 O   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 18  1  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 11  1  0
 29 14  1  0
 29 30  1  6
M  END
> <name>
CCI_2022

> <id>
33106

> <plate>
HYCPK22151

> <well>
A5

> <supplier_cmpd_name>
Paricalcitol

> <ctcr_id>
14049

> <supplier_cmpd_id>
HY-50919

> <smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50919,Paricalcitol,Paricalcitol}

> <pdid>
PD009651

> <targets>
{VD/VDR}

> <classes>
{Vitamin D Related}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 62  0  0  1  0            999 V2000
   -4.6414   -3.7502    0.0000 C   0  0
   -4.6275   -5.2502    0.0000 O   0  0
   -3.3200   -5.9900    0.0000 C   0  0
   -2.1500   -5.2700    0.0000 C   0  0
   -0.9400   -5.9900    0.0000 C   0  0
   -0.9400   -7.3800    0.0000 C   0  0
    0.2500   -8.0900    0.0000 C   0  0
    1.4400   -7.3800    0.0000 C   0  0
    1.4400   -5.9900    0.0000 N   0  0
    0.2500   -5.2700    0.0000 C   0  0  2  0  0  0
   -2.6600   -2.6300    0.0000 C   0  0
   -0.2300    1.5800    0.0000 S   0  0
   -0.2500    2.8500    0.0000 C   0  0  1  0  0  0
    0.8500    2.2300    0.0000 C   0  0  1  0  0  0
    2.2500    2.9900    0.0000 C   0  0  2  0  0  0
    3.4800    2.2500    0.0000 N   0  0
    4.7857    2.9883    0.0000 C   0  0
    3.4800    1.1200    0.0000 C   0  0  1  0  0  0
    4.5000    1.7700    0.0000 C   0  0
    4.5000    3.0400    0.0000 C   0  0
    5.8700    3.7000    0.0000 C   0  0
    5.8700    5.2700    0.0000 C   0  0
    7.1753    6.0090    0.0000 C   0  0
    4.6200    6.0200    0.0000 C   0  0
    4.6049    7.5204    0.0000 O   0  0
    3.2989    8.2582    0.0000 C   0  0
    3.3700    5.2300    0.0000 C   0  0
    2.0562    5.9539    0.0000 O   0  0
    3.3700    3.6900    0.0000 C   0  0
    2.2300    0.3400    0.0000 C   0  0  2  0  0  0
    2.3362   -1.1562    0.0000 O   0  0
    0.8500    0.9500    0.0000 N   0  0
   -0.2500    0.3400    0.0000 C   0  0  1  0  0  0
    1.2800   -1.7100    0.0000 C   0  0
    0.0000   -3.0100    0.0000 O   0  0
    1.3000   -4.3000    0.0000 C   0  0
    2.7998   -4.3268    0.0000 O   0  0
   -1.3600    0.9500    0.0000 C   0  0
   -2.4700    0.3400    0.0000 C   0  0
   -2.6800   -0.9900    0.0000 O   0  0
   -4.2100   -1.2700    0.0000 C   0  0
   -4.5300    0.0800    0.0000 O   0  0
   -3.5800    0.9500    0.0000 C   0  0
   -3.5800    2.2300    0.0000 C   0  0
   -4.8737    2.9892    0.0000 C   0  0
   -2.4700    2.8500    0.0000 C   0  0
   -2.4731    4.3534    0.0000 O   0  0
   -3.7739    5.1019    0.0000 C   0  0
   -3.7770    6.6019    0.0000 O   0  0
   -5.0716    4.3497    0.0000 C   0  0
   -1.3600    2.2300    0.0000 C   0  0
   -2.1200   -8.0900    0.0000 C   0  0
   -3.3200   -7.3800    0.0000 C   0  0
   -4.6230   -8.1231    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 29 15  1  0
 29 20  1  0
 18 30  1  0
 30 31  1  6
 30 32  1  0
 14 32  1  1
 32 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  1  0
 36 10  1  0
 36 37  2  0
 33 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 46 51  2  0
 51 13  1  0
 51 38  1  0
  6 52  1  0
 52 53  2  0
 53  3  1  0
 53 54  1  0
M  END
> <name>
CCI_2022

> <id>
33107

> <plate>
HYCPK22151

> <well>
B2

> <supplier_cmpd_name>
Trabectedin

> <ctcr_id>
15611

> <supplier_cmpd_id>
HY-50936

> <smiles>
COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ecteinascidin 743",ET-743,HY-50936,Trabectedin,Trabectedin}

> <pdid>
PD009337

> <targets>
{Apoptosis,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
M  END
> <name>
CCI_2022

> <id>
33108

> <plate>
HYCPK22151

> <well>
D11

> <supplier_cmpd_name>
Acetaminophen

> <ctcr_id>
2187

> <supplier_cmpd_id>
HY-66005

> <smiles>
CC(=O)Nc1ccc(O)cc1

> <pd_targets>
{CA13,ALOX5AP,CA2,ALDH1A1,PTGS2,CA1,CA12,CA3,MAPT,CA9,CYP1A1,ALOX15,CA15,KMT2A,MEN1,CA7,MB,TSHR,CYP3A4,CA14,CA4,PTGS1,TRPV1,FAAH,PTGES3}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Ion channel",Lyase,Oxidoreductase,"Cytochrome P450",Reader,"Family A G protein-coupled receptor","V
oltage-gated ion channel",Hydrolase,"Cytochrome P450 family 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 
1A","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Endocannabinoid turnover",Cyclooxygenase,"CY
P1 family",Lipoxygenases,"Glycoprotein hormone receptors","CYP3 family","Transient Receptor Potential channels","<i>N</i>-Acylethanolamine turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Neuronal System","Cellular responses to external stimuli",Disease,"Reversible hydration of carbon dioxide","Metabolism of lipids","O2/CO2 ex
change in erythrocytes","Biological oxidations","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular responses to stress","Intracellular oxygen transport","Infectiou
s disease","Ion channel transport","Fatty acid metabolism","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving
 mediators (SPMs)","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Leishmania infection","Stimuli-sensing channels","Cellu
lar response to heat stress","Arachidonic acid metabolism","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Interleukin-12 family signaling","Activation of NMDA receptors and postsynaptic event
s","Regulation of gene expression by Hypoxia-inducible Factor","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","TRP channels
","HSF1-dependent transactivation","Synthesis of 5-eicosatetraenoic acids","Biosynthesis of DPAn-3 SPMs","Interleukin-12 signaling","Post NMDA receptor activation events",Xenobiotics,"Anti-inflammator
y response favouring Leishmania parasite infection","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Attenuation phase","Gene and protein expression by JAK-STAT sig
naling after Interleukin-12 stimulation","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","
Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{FAAH,PTGS1,PTGS2,TRPV1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{acetaminophen,Paracetamol,4-Acetamidophenol,4Acetamidophenol,103-90-2,103902,N-(4-Hydroxyphenyl)acetamide,N(4Hydroxyphenyl)acetamide,Tylenol,APAP,Panadol,Acetaminofen,Datril,N-Acetyl-p-aminophenol,NA
cetylpaminophenol,p-Hydroxyacetanilide,pHydroxyacetanilide,4'-Hydroxyacetanilide,4'Hydroxyacetanilide,p-Acetamidophenol,pAcetamidophenol,Algotropyl,Lonarid,Naprinol,p-Acet,pAcet,T0065,1500101,Prestw-8
68,Acetaminophen,ACETAMINOPHEN}

> <pdid>
PD002492

> <targets>
{COX,Endogenous Metabolite,Histone Acetyltransferase}

> <classes>
{analgesic,antipyretic,Epigenetics,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1983}

$$$$
CCI_2022
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -3.6602   -3.4129    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  6
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 12  1  0
 30 15  1  0
 30 31  1  6
M  END
> <name>
CCI_2022

> <id>
33109

> <plate>
HYCPK22151

> <well>
E4

> <supplier_cmpd_name>
24, 25-Dihydroxy VD2

> <ctcr_id>
14041

> <supplier_cmpd_id>
HY-76801

> <smiles>
C[C@H](\C=C\C(C)(O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"24,25-Dihydroxy vitamin D2",HY-76801,"24, 25-Dihydroxy VD2","24, 25-Dihydroxy VD2"}

> <pdid>
PD100785

> <targets>
{Drug Metabolite,VD/VDR}

> <classes>
{Metabolic Enzyme/Protease,Vitamin D Related}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2984   -3.7504    0.0000 C   0  0
    0.0020   -3.0025    0.0000 C   0  0
    1.2998   -3.7545    0.0000 C   0  0
    1.2974   -5.2545    0.0000 C   0  0
    2.4101   -6.2593    0.0000 C   0  0
    1.7979   -7.6286    0.0000 C   0  0
    0.3063   -7.4695    0.0000 N   0  0
   -0.6959   -8.5832    0.0000 C   0  0
   -2.1631   -8.2713    0.0000 O   0  0
   -0.2326  -10.0107    0.0000 C   0  0
   -1.2359  -11.1257    0.0000 C   0  0
   -0.0028   -6.0025    0.0000 C   0  0
   -1.3006   -5.2504    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 25 30  1  0
 30 22  1  0
 30 31  2  0
 31 19  1  0
 18 32  1  0
 32 13  2  0
 32 33  1  0
 33 10  1  0
 33 34  2  0
 34  7  1  0
M  END
> <name>
CCI_2022

> <id>
33110

> <plate>
HYCPK22151

> <well>
A3

> <supplier_cmpd_name>
QL47

> <ctcr_id>
15096

> <supplier_cmpd_id>
HY-80003

> <smiles>
Cn1cc(cn1)c2ccc3ncc4C=CC(=O)N(c5ccc6CCN(C(=O)C=C)c6c5)c4c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-80003,QL47,QL47}

> <pdid>
PD038889

> <targets>
{Btk}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 33  0  0  0  0            999 V2000
   15.1876   -4.1268    0.0000 H   0  3
   12.6876   -4.1268    0.0000 H   0  3
   10.1876   -4.1268    0.0000 Cl  0  5
    7.6876   -4.1268    0.0000 Cl  0  5
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 11 33  1  0
 33 34  1  0
 34  8  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
CCI_2022

> <id>
33111

> <plate>
HYCPK22151

> <well>
E11

> <supplier_cmpd_name>
Fluphenazine (dihydrochloride)

> <ctcr_id>
1797

> <supplier_cmpd_id>
HY-A0081

> <smiles>
[H+].[H+].[Cl-].[Cl-].OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <pd_targets>
{RORC,UBE2N,RAD52,LMNA,MAPT,RECQL,NPSR1,TIM10,GAA,GLA,MAPK1,GMNN,CYP3A4,NFO,KMT2A,MEN1,PMP22,ADRA2C,HTR7,SCN1A,SCN2A,SCN3A,NFKB1,CYP2D6,CYP1A2,ADRA1A,HRH1,DRD2,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY
8,HTR2C,HTR6,HTR2A,ATP2A1,TPR,AR,ADRA2A,DRD3,S,ALB,CHRM1,TP53,PDR5,ADRA1B,SIGMAR1,LEF,THPO,HTR1B,CHRM2,DRD4,ADRA2B,CHRM3,ABCB11,FFP,DRD5,HTR1A,KCNK2,REP,ADRA1D,ADRB3,HRH2,HTR2B,TACR2,ABCB1,ADORA3,SLC6
A3,SLC6A2,OPRK1,MTOR,OPRD1,OPRM1,KCNH2,EGFR,ERBB2,SLC6A4,MC5R,CHRM4,FYN,CALM1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Other cytosolic protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Ion channel",Transporter,"Secreted protein","Nuclear
 receptor",Aminoacyltransferase,"Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450",Reader,"Voltage-gated ion channel",Lyase,"Primary active transporter",Oxidoreductase,Protease,T
ransferase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (fam
ily A GPCR)","Voltage-gated sodium channel","Cytochrome P450 family 2","Cytochrome P450 family 1","P-type ATPase","Nuclear hormone receptor subfamily 3","Metallo protease","ATP-binding cassette","Pota
ssium channels","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Cytochrome P450 family 3A","Mo
noamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Calcium ATPase","Nuclear hormone receptor subfamily 3 group C","Metallo protease MAE clan","ABCB subfamily","Two-pore domain 
potassium channel","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Voltage-gated potassium channel","TK protein kinase group","N
uclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2D6","
Cytochrome P450 1A1","Histamine receptor","Dopamine receptor","Nuclear hormone receptor subfamily 3 group C member 4","Acetylcholine receptor","Metallo protease M34 family","Neurokinin receptor","Aden
osine receptor","Opioid receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase EGFR family","Melanocortin receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","A
typical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","Nuclear hormone receptors","G protein-coupled receptors","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type
 ATPases","Sigma receptors","Anti-infective targets","ATP-binding cassette transporter family","Voltage-gated ion channels","SLC superfamily of solute carriers","Catalytic receptors","1F. Retinoic aci
d-related orphans","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Adrenoceptors,"5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","CYP1 f
amily","Histamine receptors","Dopamine receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","Steroid hormone receptors","Acetylcholine receptors (muscarinic)","Viral protein targets","ABCB subfami
ly","Potassium channels","Tachykinin receptors","Adenosine receptors","SLC6 neurotransmitter transporter family","Opioid receptors",Atypical,"Receptor kinases","Melanocortin receptors","Mitogen-activa
ted protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","Coronavirus (CoV) proteins","Two P domain potassium channels","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","Voltage-gated potassium channels","TK: Tyrosine kinase","ERK subfamily","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I R
TKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","DNA Repair","Cell Cycle","Neuronal System",Disease,Metabolism,"Developmental Biology","Signal Transduction",Hemostasis,"Muscle contraction","RNA Pol
ymerase II Transcription","Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Diseases of metabolism","Metabolism of lipids","
Nervous system development","Signaling by GPCR","Cytokine Signaling in Immune system","Biological oxidations","Platelet homeostasis","Cell Cycle Checkpoints","Platelet activation","signaling and aggre
gation","Potassium Channels","Abacavir transport and metabolism","Disorders of transmembrane transporters","Cardiac conduction","Generic Transcription Pathway","Toll-like Receptor Cascades","Homology 
Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Diseases of carbohydrate metabolism","Sphingolipid metabolism","Mitotic G1 phase an
d G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Signaling by Interleukins","Phase
 I - Functionalization of compounds","Platelet calcium homeostasis","Metabolism of steroids","G1/S DNA Damage Checkpoints","SARS-CoV Infections","Uptake and actions of bacterial toxins","Platelet Aggr
egation (Plug Formation)","Tandem pore domain potassium channels","Abacavir transmembrane transport","SLC transporter disorders","GPCR downstream signalling","Phase 3 - rapid repolarisation","Axon gui
dance","Neurotransmitter clearance","HIV Infection","Transcriptional regulation by RUNX3","Toll Like Receptor 4 (TLR4) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Glycogen storage diseases","Glycosphingolipid metabolism","Toll
 Like Receptor 5 (TLR5) Cascade","G1/S Transition","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate t
ype","Reduction of cytosolic Ca++ levels","Transcriptional regulation by RUNX2","Bile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Potential therapeutics for SARS","SARS-
CoV-1 Infection","Uptake and function of anthrax toxins","TWIK related potassium channel (TREK)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic 
intolerance (OI)","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","G alpha (i) signalling events","G alpha (q) signalling events","Semaphorin interactions","Serotonin cleara
nce from the synaptic cleft","Host Interactions of HIV factors","RUNX3 Regulates Immune Response and Cell Migration","MyD88-independent TLR4 cascade","HDR through Single Strand Annealing (SSA)","Mitot
ic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","MyD88 cascade initiated on plasma mem
brane","Activation of the pre-replicative complex","Biosynthesis of maresins","Amine ligand-binding receptors","Interleukin-1 signaling",Xenobiotics,"RUNX2 regulates bone development","Recycling of bi
le acids and salts","p53-Dependent G1 DNA Damage Response","Translation of structural proteins","Synthesis of bile acids and bile salts","SARS-CoV-1 Genome Replication and Transcription","Peptide liga
nd-binding receptors","Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","Regulation of TP53 Activity","Opioid Signalling","Gastrin-CREB signalling pathway via 
PKC and MAPK","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembly","Activation of 
AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs",Adrenoceptors,"MAP3K8 (TPL2)-dependent MAPK1/3 activati
on","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Dopamine receptors","Serotonin receptors","RUNX2 regulates osteoblast differentiation",
"Muscarinic acetylcholine receptors","Stabilization of p53","Maturation of spike protein","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Replication of the SARS-CoV-1 genome",
"Tachykinin receptors bind tachykinins","Adenosine P1 receptors","Regulation of TP53 Expression and Degradation","G-protein activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration
 and growth-cone collapse","Nef and signal transduction","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","IKK complex recruitment mediated by RIP1","Initiation of Nu
clear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Ras activation upon Ca2+ inf
lux through NMDA receptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CALM1,DRD1,DRD2,DRD5,HRH1,HTR2A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{AKOS024366260,MCULE-5539512526,MCULE5539512526,"MCULE 5539512526",ST50999687,"Fluphenazine dihydrochloride","Fluphenazine hydrochloride",146-56-5,146565,"146 56 5",Prolixin,Anatensol,Moditen,Permitil
,"Fluphenazine (dihydroch",S4569,Prestw-320,"Fluphenazine (dihydrochloride)"}

> <pdid>
PD009883

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{43834425,67356,71777408}

$$$$
CCI_2022
  SciTegic11012413012D

 94 98  0  0  1  0            999 V2000
   -0.1663   -1.5427    0.0000 C   0  0
    0.2927   -2.9708    0.0000 S   0  0
    1.7595   -3.2884    0.0000 C   0  0
    2.2188   -4.7172    0.0000 C   0  0
    3.6856   -5.0349    0.0000 C   0  0  2  0  0  0
    4.6914   -3.9210    0.0000 N   0  0
    4.2306   -2.4927    0.0000 C   0  0
    2.7639   -2.1782    0.0000 O   0  0
    5.2365   -1.3788    0.0000 C   0  0  2  0  0  0
    6.7046   -1.6904    0.0000 C   0  0
    7.7075   -0.5773    0.0000 C   0  0
    9.1989   -0.7374    0.0000 C   0  0
    9.8121    0.6316    0.0000 N   0  0
    8.7000    1.6370    0.0000 C   0  0
    8.7033    3.1370    0.0000 C   0  0
    7.4059    3.8899    0.0000 C   0  0
    6.1052    3.1428    0.0000 C   0  0
    6.1019    1.6428    0.0000 C   0  0
    7.3993    0.8899    0.0000 C   0  0
    4.7756    0.0496    0.0000 N   0  0
    3.3085    0.3656    0.0000 C   0  0
    2.6376   -0.3760    0.0000 O   0  0
    2.8476    1.7939    0.0000 C   0  0
    1.3805    2.1099    0.0000 N   0  0
    0.9196    3.5382    0.0000 C   0  0
    1.9260    4.6505    0.0000 O   0  0
   -0.5476    3.8542    0.0000 C   0  0  1  0  0  0
   -1.0084    5.2825    0.0000 N   0  0
   -2.4756    5.5986    0.0000 C   0  0
   -3.4819    4.4862    0.0000 O   0  0
   -2.9364    7.0269    0.0000 C   0  0  2  0  0  0
   -1.9318    8.1419    0.0000 C   0  0
   -2.3942    9.5697    0.0000 C   0  0
   -3.8605    9.8861    0.0000 C   0  0
   -4.3197   11.3140    0.0000 C   0  0
   -3.3127   12.4257    0.0000 C   0  0
   -3.7692   13.8554    0.0000 O   0  0
   -2.7601   14.9663    0.0000 S   0  0
   -3.0643   15.9189    0.0000 O   0  0
   -1.2943   14.6475    0.0000 O   0  0
   -1.7509   16.0761    0.0000 O   0  0
   -1.8464   12.1095    0.0000 C   0  0
   -1.3871   10.6815    0.0000 C   0  0
   -4.4036    7.3429    0.0000 N   0  0
   -4.8644    8.7712    0.0000 C   0  0
   -4.1935    9.5128    0.0000 O   0  0
   -6.3316    9.0872    0.0000 C   0  0  2  0  0  0
   -7.3408    7.9764    0.0000 C   0  0
   -8.8076    8.2940    0.0000 C   0  0
   -9.8162    7.1837    0.0000 O   0  0
   -9.1127    9.2463    0.0000 O   0  0
   -6.7924   10.5155    0.0000 N   0  0
   -8.2596   10.8316    0.0000 C   0  0
   -8.9305   10.0900    0.0000 O   0  0
   -8.7204   12.2599    0.0000 C   0  0  2  0  0  0
   -7.7158   13.3749    0.0000 C   0  0
   -8.1782   14.8027    0.0000 C   0  0
   -7.1736   15.9177    0.0000 C   0  0
   -7.6357   17.3447    0.0000 O   0  0
   -6.1956   15.7092    0.0000 N   0  0
  -10.1876   12.5759    0.0000 N   0  0
  -10.6484   14.0042    0.0000 C   0  0
   -9.6421   15.1165    0.0000 O   0  0
  -12.1156   14.3202    0.0000 C   0  0  2  0  0  0
  -12.7034   15.6864    0.0000 C   0  0
  -14.1953   15.5305    0.0000 C   0  0
  -14.5081   14.0635    0.0000 C   0  0
  -15.8788   13.4543    0.0000 O   0  0
  -13.2096   13.3127    0.0000 N   0  0
   -1.5568    2.7434    0.0000 C   0  0  1  0  0  0
   -1.0991    1.3149    0.0000 C   0  0
   -3.0228    3.0608    0.0000 O   0  0
    4.1464   -6.4632    0.0000 C   0  0
    5.1242   -6.6728    0.0000 O   0  0
    3.1406   -7.5771    0.0000 N   0  0
    3.6014   -9.0054    0.0000 C   0  0  1  0  0  0
    5.0695   -9.3170    0.0000 C   0  0
    6.0741   -8.2020    0.0000 C   0  0
    7.5415   -8.5134    0.0000 O   0  0
    5.7651   -7.2509    0.0000 O   0  0
    2.5956  -10.1193    0.0000 C   0  0
    1.1289   -9.8049    0.0000 O   0  0
    3.0564  -11.5476    0.0000 N   0  0
    2.0505  -12.6615    0.0000 C   0  0  1  0  0  0
    2.5114  -14.0898    0.0000 C   0  0
    1.5055  -15.2037    0.0000 C   0  0
    1.9640  -16.6320    0.0000 C   0  0
    0.9564  -17.7432    0.0000 C   0  0
   -0.5097  -17.4262    0.0000 C   0  0
   -0.9683  -15.9981    0.0000 C   0  0
    0.0393  -14.8868    0.0000 C   0  0
    0.5824  -12.3499    0.0000 C   0  0
   -0.4217  -13.4643    0.0000 O   0  0
    0.1189  -10.9233    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  2  0
 38 41  1  0
 36 42  1  0
 42 43  2  0
 43 33  1  0
 31 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  6
 48 49  1  0
 49 50  2  0
 49 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  1
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 55 61  1  0
 61 62  1  0
 62 63  2  0
 64 62  1  1
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 64  1  0
 27 70  1  0
 70 71  1  1
 70 72  1  0
  5 73  1  0
 73 74  2  0
 73 75  1  0
 76 75  1  1
 76 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 76 81  1  0
 81 82  2  0
 81 83  1  0
 84 83  1  1
 84 85  1  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  2  0
 91 86  1  0
 84 92  1  0
 92 93  2  0
 92 94  1  0
M  END
> <name>
CCI_2022

> <id>
33112

> <plate>
HYCPK22151

> <well>
B4

> <supplier_cmpd_name>
Ceruletide

> <ctcr_id>
14611

> <supplier_cmpd_id>
HY-A0190

> <smiles>
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCC(=O)N4)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@
@H](Cc5ccccc5)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Caerulein,Cerulein,FI-6934,HY-A0190,Ceruletide,Ceruletide}

> <pdid>
PD010046

> <targets>
{Cholecystokinin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 87 96  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -7.9363    2.9741    0.0000 C   0  0
   -9.4035    3.2859    0.0000 C   0  0
  -10.0136    4.6562    0.0000 C   0  0
  -10.1535    1.9869    0.0000 N   0  0
   -9.1498    0.8722    0.0000 C   0  0
   -9.4529   -0.5969    0.0000 C   0  0
  -11.6460    1.8300    0.0000 C   0  0
  -12.6126    2.9705    0.0000 C   0  0
  -14.0884    2.7019    0.0000 C   0  0
  -14.5936    1.2895    0.0000 C   0  0
  -13.6231    0.1458    0.0000 C   0  0
  -12.1474    0.4144    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  3
   -2.5981    3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   23.5870   -3.0031    0.0000 C   0  0
   23.5891   -1.5031    0.0000 N   0  0
   24.8895   -0.7553    0.0000 C   0  0
   22.2909   -0.7500    0.0000 C   0  0
   22.2909    0.7500    0.0000 C   0  0
   20.9919    1.5000    0.0000 C   0  0
   19.6928    0.7500    0.0000 C   0  0
   19.6928   -0.7500    0.0000 C   0  0
   18.3938   -1.5000    0.0000 C   0  0
   17.0948   -0.7500    0.0000 C   0  0
   17.0948    0.7500    0.0000 C   0  0
   15.7934    1.4977    0.0000 C   0  0
   14.4948    0.7455    0.0000 C   0  0
   13.1935    1.4932    0.0000 C   0  0
   13.0556    2.9741    0.0000 C   0  0
   11.5884    3.2859    0.0000 C   0  0
   10.9782    4.6562    0.0000 C   0  0
   10.8384    1.9869    0.0000 N   0  0
   11.8421    0.8722    0.0000 C   0  0
   11.5390   -0.5969    0.0000 C   0  0
    9.3459    1.8300    0.0000 C   0  0
    8.3792    2.9705    0.0000 C   0  0
    6.9035    2.7019    0.0000 C   0  0
    6.3982    1.2895    0.0000 C   0  0
    7.3688    0.1458    0.0000 C   0  0
    8.8445    0.4144    0.0000 C   0  0
   18.3938    1.5000    0.0000 N   0  3
   18.3938    3.0000    0.0000 C   0  0
   20.9919   -1.5000    0.0000 C   0  0
   32.1533   -0.4170    0.0000 O   0  0
   31.2873    0.0830    0.0000 C   0  0
   31.2872    1.5830    0.0000 C   0  0
   32.5885    2.3307    0.0000 C   0  0
   33.8872    1.5785    0.0000 C   0  0
   33.8821    0.0784    0.0000 C   0  0
   33.0144   -0.4186    0.0000 O   0  0
   35.1786   -0.6761    0.0000 C   0  0
   36.4802    0.0694    0.0000 C   0  0
   36.4854    1.5694    0.0000 C   0  0
   37.7870    2.3149    0.0000 C   0  0
   37.7922    3.8149    0.0000 C   0  0
   36.4957    4.5694    0.0000 C   0  0
   35.1941    3.8239    0.0000 C   0  0
   35.1889    2.3239    0.0000 C   0  0
   35.1765   -2.1769    0.0000 C   0  0
   33.8762   -2.9247    0.0000 O   0  5
   36.4740   -2.9295    0.0000 O   0  0
   29.9882    2.3330    0.0000 C   0  0
   29.9882    3.8330    0.0000 C   0  0
   28.6892    4.5829    0.0000 C   0  0
   27.3901    3.8329    0.0000 C   0  0
   27.3901    2.3329    0.0000 C   0  0
   28.6892    1.5829    0.0000 C   0  0
   28.6892    0.0829    0.0000 C   0  0
   29.9882   -0.6671    0.0000 C   0  0
   29.9851   -2.1679    0.0000 C   0  0
   31.2829   -2.9201    0.0000 O   0  5
   28.6850   -2.9160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 14  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 11 27  2  0
 27  7  1  0
 27 28  1  0
  8 29  2  0
 29  4  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 43  2  0
 48 49  1  0
 47 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 50  1  0
 40 56  2  0
 56 36  1  0
 56 57  1  0
 37 58  2  0
 58 33  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 63  1  0
 73 68  1  0
 66 74  1  0
 74 75  1  0
 74 76  2  0
 61 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 77  1  0
 82 83  1  0
 83 84  2  0
 84 60  1  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
M  CHG  4  27   1  56   1  75  -1  86  -1
M  END
> <name>
CCI_2022

> <id>
33113

> <plate>
HYCPK22151

> <well>
G10

> <supplier_cmpd_name>
Pyrvinium pamoate

> <ctcr_id>
1107

> <supplier_cmpd_id>
HY-A0293

> <smiles>
CN(C)c1ccc2c(ccc(C=Cc3cc(C)n(c3C)c4ccccc4)[n+]2C)c1.CN(C)c5ccc6c(ccc(C=Cc7cc(C)n(c7C)c8ccccc8)[n+]6C)c5.Oc9c(Cc%10c(O)c(cc%11ccccc%10%11)C([O-])=O)c%12ccccc%12cc9C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW104,"RESTW 104","Pyrvinium pamoate",3546-41-6,3546416,"3546 41 6","Pyrvinium embonate","Pyrvinium pamoate salt hydrate",VPC-14337,VPC14337,"VPC 14337",Vermitibier,Vanquil,NCGC00017042-01,NCGC000
1704201,"NCGC00017042 01","Vipyrvinium embon",Prestw-1040}

> <pdid>

> <targets>
{Wnt}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
{54680693,54698174,54705187}

$$$$
CCI_2022
  SciTegic11012413012D

 20 20  0  0  1  0            999 V2000
    1.2951   -5.2547    0.0000 O   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 Cl  0  0
    6.4897   -5.2632    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
CCI_2022

> <id>
33114

> <plate>
HYCPK22152

> <well>
B9

> <supplier_cmpd_name>
Chloramphenicol

> <ctcr_id>
2468

> <supplier_cmpd_id>
HY-B0239

> <smiles>
OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O

> <pd_targets>
{LMNA,ALDH1A1,LEF,SKA,RPLP,DRAA,CD55}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Oxidoreductase,Protease,Kinase,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Metabolism of proteins",Mitotic,"Biological oxidations","Infectious disease","Post-translational protein modification","M Phase","Phase I - Functionalization of compo
unds","Uptake and actions of bacterial toxins","Asparagine N-linked glycosylation","Mitotic Metaphase and Anaphase","Ethanol oxidation","Uptake and function of anthrax toxins","Transport to the Golgi 
and subsequent modification","Mitotic Anaphase","ER to Golgi Anterograde Transport","Nuclear Envelope (NE) Reassembly","COPI-mediated anterograde transport","Initiation of Nuclear Envelope (NE) Reform
ation"}

> <broad_targets>
{CD55}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{L-erythro-Chloramphenicol,LerythroChloramphenicol,7384-89-6,7384896,L(+)-erythro-Chloramphenicol,L(+)erythroChloramphenicol,Spectrum_001311,Spectrum001311,Spectrum-001311,"Spectrum 001311",Spectrum2_
000884,Spectrum2000884,Spectrum2-000884,"Spectrum2 000884",Spectrum3_000338,Spectrum3000338,Spectrum3-000338,"Spectrum3 000338",Spectrum4_000275,Spectrum4000275,Spectrum4-000275,"Spectrum4 000275",Spe
ctrum5_001334,Spectrum5001334,Spectrum5-001334,"Spectrum5 001334",BSPBio_001975,BSPBio001975,BSPBio-001975,"BSPBio 001975",KBioGR_000770,KBioGR000770,KBioGR-000770,"KBioGR 000770",KBioSS_001791,KBioSS
001791,KBioSS-001791,"KBioSS 001791",SPECTRUM1500174,SPBio_000668,SPBio000668,SPBio-000668,"SPBio 000668",KBio2_001791,KBio2001791,KBio2-001791,"KBio2 001791",KBio2_,KBio2,KBio2-,1500174,CHLORAMPHENIC
OL}

> <pdid>
PD002431

> <targets>
{Antibiotic,Bacterial}

> <classes>
{inhibits protein synthesis,antirickettsial,antibacterial,Anti-infection}

> <pubchem_cids>
{146033}

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
M  END
> <name>
CCI_2022

> <id>
33115

> <plate>
HYCPK22152

> <well>
C3

> <supplier_cmpd_name>
Hydrochlorothiazide

> <ctcr_id>
3072

> <supplier_cmpd_id>
HY-B0252

> <smiles>
N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl

> <pd_targets>
{CA14,CA4,CA13,CA7,CA5A,CA2,CA1,THRB,LMNA,CA12,1272966,CA9,CA5B,CA6,PMP22,APEX1,SLC12A3,KCNMA1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Lyase,"Nuclear receptor","Electrochemical transporter","Voltage-gated ion channel","Nuclear horm
one receptor subfamily 1","SLC superfamily of solute carriers","Potassium channels","Nuclear hormone receptor subfamily 1 group A","SLC12 family of cation-coupled chloride transporters","Calcium-activ
ated potassium channel","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Carbonic anhydrases","Nuclear hormone receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","1A. Thyroid hormone receptors","SLC1
2 family of cation-coupled chloride transporters","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Metabolism of proteins","Cell Cycle","Cellular responses to external stimuli","Developmental Biology","DNA Repair",Disease,Hemostasis,"Rever
sible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Post-translational protein modification",Mitotic,"Cellular responses to stress","Nervous sys
tem development","Base Excision Repair","Disorders of transmembrane transporters","Platelet homeostasis","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins",SUMOylatio
n,"M Phase","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","SLC transporter disorders","Nitric oxide stimulates
 guanylate cyclase","Interleukin-12 family signaling","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Resoluti
on of AP sites via the multiple-nucleotide patch replacement pathway","Defective SLC12A3 causes Gitelman syndrome (GS)","cGMP effects","Interleukin-12 signaling","SUMOylation of intracellular receptor
s","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA1,CA12,CA2,CA4,CA9,KCNMA1,SLC12A3}

> <broad_moa>
{"thiazide diuretic"}

> <synonyms>
{hydrochlorothiazide,58-93-5,58935,HCTZ,Esidrix,Hypothiazide,Oretic,Dichlotiazid,Hidrotiazida,Hydrochlorothiazid,Hydrochlorthiazide,Hydrodiuretic,Hydrosaluric,Servithiazid,Aquarills,Aquarius,Dichlotri
de,Diclotride,Disalunil,Hypothiazid,Idrotiazide,M,T1449,SAM002554901,1500335,Prestw-9,Hydrochlorothiazide,CPD000035778,HYDROCHLOROTHIAZIDE}

> <pdid>
PD002304

> <targets>
{Potassium Channel,TGF-beta/Smad}

> <classes>
{diuretic,Membrane Transporter/Ion Channel,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{3639}

$$$$
CCI_2022
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   7   1   8  -1
M  END
> <name>
CCI_2022

> <id>
33116

> <plate>
HYCPK22151

> <well>
C9

> <supplier_cmpd_name>
Acipimox

> <ctcr_id>
4169

> <supplier_cmpd_id>
HY-B0283

> <smiles>
Cc1cnc(c[n+]1[O-])C(O)=O

> <pd_targets>
{HCAR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors"}

> <broad_targets>
{HCAR2}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{SR-05000001505-2,SR050000015052,W-105921,W105921,ACIPIMOX,51037-30-0,51037300,"5-Carboxy-2-methylpyrazine 1-oxide","5Carboxy2methylpyrazine 1oxide",Olbemox,Olbetam,"5-methylpyrazine-2-carboxylic acid
 4-oxide","5methylpyrazine2carboxylic acid 4oxide","5-Methylpyrazinecarboxylic acid 4-oxide","5Methylpyrazinecarboxylic acid 4oxide","2-CARBOXY-5-METHYLPYRAZINE 4-OXIDE","2CARBOXY5METHYLPYRAZINE 4OXID
E",K-9321,K9321,5-methyl-4-oxid,5methyl4oxid,T1162,Prestw-1127,Acipimox}

> <pdid>
PD000727

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5310993}

$$$$
CCI_2022
  SciTegic11012413012D

 55 58  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 O   0  0
   -2.5981    6.0000    0.0000 N   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -3.8994    0.7522    0.0000 C   0  0
   -5.1981    1.5045    0.0000 C   0  0  1  0  0  0
   -6.4994    0.7568    0.0000 C   0  0  1  0  0  0
   -7.7980    1.5090    0.0000 C   0  0  1  0  0  0
   -9.0993    0.7613    0.0000 C   0  0
  -10.3980    1.5135    0.0000 O   0  0
  -11.6993    0.7658    0.0000 P   0  0
  -11.7019   -0.7342    0.0000 O   0  0
  -10.4017    0.0133    0.0000 O   0  5
  -12.9980    1.5180    0.0000 O   0  0
  -14.2993    0.7703    0.0000 P   0  0
  -14.3019   -0.7297    0.0000 O   0  0
  -13.0017    0.0178    0.0000 O   0  5
  -15.5980    1.5226    0.0000 O   0  0
  -16.8993    0.7748    0.0000 C   0  0
  -18.1980    1.5271    0.0000 C   0  0  2  0  0  0
  -19.5515    0.9108    0.0000 C   0  0  2  0  0  0
  -20.5513    2.0290    0.0000 C   0  0  2  0  0  0
  -19.7968    3.3254    0.0000 C   0  0  1  0  0  0
  -18.3307    3.0084    0.0000 O   0  0
  -20.4024    4.6985    0.0000 N   0  0
  -21.8800    4.8762    0.0000 C   0  0
  -22.1476    6.3522    0.0000 N   0  0
  -20.8272    7.0622    0.0000 C   0  0
  -19.7431    6.0255    0.0000 C   0  0
  -18.3033    6.4459    0.0000 N   0  0
  -17.9475    7.9031    0.0000 C   0  0
  -19.0316    8.9398    0.0000 N   0  0
  -20.4714    8.5194    0.0000 C   0  0
  -21.5555    9.5561    0.0000 N   0  0
  -22.0436    1.8773    0.0000 O   0  0
  -19.8597   -0.5572    0.0000 O   0  0
   -7.7954    3.0090    0.0000 O   0  0
   -6.5020   -0.7432    0.0000 O   0  0
   -5.1955    3.0045    0.0000 O   0  0
    7.5987    3.2779    0.0000 Na  0  3
    5.0987    3.2779    0.0000 Na  0  3
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
 17 18  2  3
 18  4  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
 37 39  1  6
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 39  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  3
 47 42  1  0
 47 48  1  0
 36 49  1  1
 35 50  1  1
 22 51  1  1
 21 52  1  6
 20 53  1  1
M  CHG  4  27  -1  31  -1  54   1  55   1
M  END
> <name>
CCI_2022

> <id>
33117

> <plate>
HYCPK22151

> <well>
F10

> <supplier_cmpd_name>
Riboflavin

> <ctcr_id>
13387

> <supplier_cmpd_id>
HY-B0456

> <smiles>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{436681,84366-81-4,84366814,"Flavin adenine dinucleotide disodium",FAD-Na2,FADNa2,"Flavin Adenine Dinucleotide Disodium Salt",UNII-67U7UHJ04C,UNII67U7UHJ04C,"Flavin adenine dinucleotide disodium salt 
hydrate",67U7UHJ04C,"FAD disodium salt","Flavine-adenine dinucleotide","Flavineadenine dinucleotide",Riboflavin,T5067,"Flavin Adenine Dinucleotide Disodium"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2734019}

$$$$
CCI_2022
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   11.4894   -3.3822    0.0000 H   0  3
    8.9894   -3.3822    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
CCI_2022

> <id>
33118

> <plate>
HYCPK22152

> <well>
D7

> <supplier_cmpd_name>
Procaine

> <ctcr_id>
3911

> <supplier_cmpd_id>
HY-B0546

> <smiles>
[H+].[Cl-].CCN(CC)CCOC(=O)c1ccc(N)cc1

> <pd_targets>
{ALD,NFO,BLM,NPSR1,CYP2D6,CHRM1,TSHR,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,RYR2,RYR1,GRIN3A,HTR3A,SLC6A3,CHRNA2,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,PLA2G
4A,ASPG,MAOA,MAOB,DNMT1,DNMT3A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Transporter,"Epigenetic regulator",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel","E
lectrochemical transporter",Oxidoreductase,Writer,Reader,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","Ryanodi
ne receptor","Ionotropic glutamate receptor","5HT3 receptor","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","DNA methyltransferase","Methyl-lysine/arginine binding protein","S
hort peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Monoamine receptor","Glycohormone receptor","NMDA receptor","SLC06 neurotransmitter transporter family","Nicotinic acetylcholine rec
eptor alpha subunit","PWWP domain","Neuropeptide receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Ligand-gated ion channels","SLC superfamily of solute carriers","Glyceropho
spholipid turnover","3.1.1.- Carboxylic Ester Hydrolases","2.1.1.- Methyltransferases","Neuropeptide S receptor","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Glycopr
otein hormone receptors","Ryanodine receptors","Voltage-gated sodium channels","Ionotropic glutamate receptors","5-HT<sub>3</sub> receptors","SLC6 neurotransmitter transporter family","Nicotinic acety
lcholine receptors","Phospholipase A<sub>2</sub>","Monoamine transporter subfamily"}

> <pathway_reactome>
{"DNA Repair",Disease,Metabolism,"Signal Transduction","Muscle contraction","Developmental Biology","Neuronal System","Metabolism of proteins","DNA Double-Strand Break Repair","Infectious disease","Bi
ological oxidations","Signaling by GPCR","Cardiac conduction","Nervous system development","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Metabolism of amino acids 
and derivatives","Post-translational protein modification","Homology Directed Repair","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Ion homeostasis","Axon gu
idance","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","GPCR downstream signalling","Aspartate and asparagine metabolism",SUMOylation,"HDR through Homolo
gous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","L1CAM intera
ctions","Activation of NMDA receptors and postsynaptic events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Acetylcholine binding and downstream events","G alpha (i) signalling e
vents","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding r
eceptors","Interaction between L1 and Ankyrins","Assembly and cell surface presentation of NMDA receptors","Postsynaptic nicotinic acetylcholine receptors","Opioid Signalling","SUMOylation of DNA meth
ylation proteins","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Highly calcium permeab
le postsynaptic nicotinic acetylcholine receptors","G-protein mediated events","Presynaptic phase of homologous DNA pairing and strand exchange","PLC beta mediated events","Ca-dependent events","phosp
ho-PLA2 pathway"}

> <broad_targets>
{CHRNA2,GRIN3A,HTR3A,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,MAOA,MAOB,RYR1,RYR2,SCN10A,SLC6A3}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{"PROCAINE HYDROCHLORIDE",51-05-8,51058,"Procaine Hcl","2-(diethylamino)ethyl 4-aminobenzoate hydrochloride","2(diethylamino)ethyl 4aminobenzoate hydrochloride","Procaine (hydrochloride)",Allocaine,Sc
urocaine,"Novocaine hydrochloride",UNII-95URV01IDQ,UNII95URV01IDQ,"Benzoic acid",4-amino-,4amino,"2-(diethylamino)ethyl est","2(diethylamino)ethyl est",T0029,SAM002554920,1500504,Prestw-41,Procaine,CP
D000718771,"Procaine hydrochloride"}

> <pdid>
PD010059

> <targets>
{DNA/RNA Synthesis,Histone Demethylase}

> <classes>
{anesthetic (local),Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5795,15939510,43833393,16057736,45489743}

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 Bi  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
M  END
> <name>
CCI_2022

> <id>
33119

> <plate>
HYCPK22151

> <well>
E7

> <supplier_cmpd_name>
Bismuth Subsalicylate

> <ctcr_id>
4945

> <supplier_cmpd_id>
HY-B0550

> <smiles>
O[Bi]1OC(=O)c2ccccc2O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antacid}

> <synonyms>
{s4032,Q81890,89262-EP2275420A1,89262EP2275420A1,89262-EP2305652A2,89262EP2305652A2,AB01568264_01,AB0156826401,AB01568264-01,"AB01568264 01",1505412,"BISMUTH SUBSALICYLATE"}

> <pdid>
PD000504

> <targets>
{PGE synthase}

> <classes>
{antidiarrheal,antiulcer,antacid,Immunology/Inflammation}

> <pubchem_cids>
{53629521}

$$$$
CCI_2022
  SciTegic11012413012D

 16 16  0  0  1  0            999 V2000
    8.4509   -1.0370    0.0000 Cl  0  0
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7533   -0.1515    0.0000 C   0  0
    3.5751   -1.6281    0.0000 C   0  0
    4.9433   -2.2430    0.0000 N   0  0
    5.9509   -1.1317    0.0000 C   0  0
    5.2054    0.1699    0.0000 N   0  0
    5.8121    1.5417    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15  4  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
33120

> <plate>
HYCPK22151

> <well>
C10

> <supplier_cmpd_name>
Pilocarpine (Hydrochloride)

> <ctcr_id>
16027

> <supplier_cmpd_id>
HY-B0726

> <smiles>
Cl.CC[C@H]1[C@@H](Cc2cncn2C)COC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0726,"Pilocarpine (Hydrochloride)","Pilocarpine (Hydrochloride)"}

> <pdid>
PD007685

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 48  0  0  0  0            999 V2000
   14.2003    1.2030    0.0000 Cl  0  0
   11.7003    1.2030    0.0000 Cl  0  0
   -2.7865   -5.8012    0.0000 C   0  0
   -1.2873   -5.8517    0.0000 C   0  0
   -0.5819   -7.1754    0.0000 O   0  0
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    2.0369   -5.5810    0.0000 C   0  0
    1.3219   -2.9979    0.0000 C   0  0
    2.6438   -2.3134    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6202    1.5580    0.0000 C   0  0
    2.3134    2.6202    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  0
   -1.2275    2.9507    0.0000 C   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  0
   -4.5559   -1.0150    0.0000 C   0  0
   -5.7543   -1.9171    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -5.7906    1.3683    0.0000 C   0  0
   -5.6720    2.8637    0.0000 C   0  0
   -7.1450    0.7238    0.0000 O   0  0
   -0.7554    4.4143    0.0000 C   0  0
   -1.6383    5.6269    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.6849    5.6245    0.0000 C   0  0
    1.0777    6.9970    0.0000 C   0  0
    1.9620    8.2096    0.0000 C   0  0
    1.3551    9.5814    0.0000 O   0  0
    3.4534    8.0498    0.0000 O   0  0
    4.1310    1.2983    0.0000 C   0  0
    5.2310    2.3170    0.0000 C   0  0
    6.6647    1.8731    0.0000 C   0  0
    7.7666    2.8920    0.0000 C   0  0
    9.1995    2.4483    0.0000 O   0  0
    7.4349    4.3549    0.0000 O   0  0
    4.3434    0.0000    0.0000 C   0  0
    5.7153   -0.6067    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  6  1  0
 23 24  1  0
 24  9  1  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 19  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 17 31  2  0
 31 32  1  0
 31 33  1  0
 33 15  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 13 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  2  0
 45 11  1  0
 45 46  1  0
M  END
> <name>
CCI_2022

> <id>
33121

> <plate>
HYCPK22151

> <well>
B5

> <supplier_cmpd_name>
Hematoporphyrin (dihydrochloride)

> <ctcr_id>
15858

> <supplier_cmpd_id>
HY-B0754A

> <smiles>
Cl.Cl.CC(O)C1=C(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C(C)O)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hematoporphyrin IX dihydrochloride",HY-B0754A,"Hematoporphyrin (dihydrochloride)","Hematoporphyrin (dihydrochloride)"}

> <pdid>
PD072209

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
   -1.3134   -7.8064    0.0000 S   0  5
   -2.6111   -7.0541    0.0000 C   0  0
   -3.9113   -7.8022    0.0000 S   0  0
   -2.6080   -5.5532    0.0000 N   0  0
   -1.3071   -4.8047    0.0000 C   0  0
   -1.3040   -3.3039    0.0000 C   0  0
   -0.0031   -2.5554    0.0000 N   0  0
    0.0000   -1.0607    0.0000 C   0  0
    1.0607    0.0000    0.0000 S   0  0
    0.0000    1.0607    0.0000 Mn  0  0
    0.0000    2.5607    0.0000 Mn  0  3
   -1.0607    0.0000    0.0000 S   0  5
    6.1592   -7.8064    0.0000 S   0  5
    4.8615   -7.0541    0.0000 C   0  0
    3.5614   -7.8022    0.0000 S   0  0
    4.8647   -5.5532    0.0000 N   0  0
    6.1655   -4.8047    0.0000 C   0  0
    6.1687   -3.3039    0.0000 C   0  0
    7.4695   -2.5554    0.0000 N   0  0
    7.4726   -1.0607    0.0000 C   0  0
    8.5333    0.0000    0.0000 S   0  0
    7.4726    1.0607    0.0000 Zn  0  0
    7.4726    2.5607    0.0000 Zn  0  3
    6.4120    0.0000    0.0000 S   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 20  1  0
M  CHG  6   1  -1  11   1  12  -1  13  -1  23   1  24  -1
M  END
> <name>
CCI_2022

> <id>
33122

> <plate>
HYCPK22152

> <well>
E4

> <supplier_cmpd_name>
Mancozeb

> <ctcr_id>
14455

> <supplier_cmpd_id>
HY-B0854

> <smiles>
[S-]C(=S)NCCNC1=S[Mn]([Mn+])[SH-]1.[S-]C(=S)NCCNC2=S[Zn]([Zn+])[SH-]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0854,Mancozeb,Mancozeb}

> <pdid>
PD117553

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 49 54  0  0  0  0            999 V2000
    2.4412  -12.2241    0.0000 C   0  0
    3.4381  -12.3021    0.0000 C   0  0
    4.0840  -13.6560    0.0000 C   0  0
    2.5888  -13.5385    0.0000 C   0  0
    4.2885  -11.0655    0.0000 C   0  0
    5.7847  -11.1826    0.0000 C   0  0
    6.4306  -12.5364    0.0000 C   0  0
    4.9354  -12.4190    0.0000 C   0  0
    6.6351   -9.9459    0.0000 C   0  0
    5.9896   -8.5919    0.0000 C   0  0
    6.8395   -7.3558    0.0000 C   0  0
    6.1909   -6.0024    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.8897   -3.2954    0.0000 O   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.5071   -8.2520    0.0000 C   0  0
    0.0114   -8.1387    0.0000 C   0  0
    0.6609   -9.4905    0.0000 C   0  0
    2.1568   -9.6050    0.0000 C   0  0
    1.3107  -10.8446    0.0000 C   0  0
    1.7435  -11.7460    0.0000 C   0  0
   -0.1850  -10.7312    0.0000 C   0  0
    0.4645  -12.0831    0.0000 C   0  0
    8.3349   -7.4739    0.0000 C   0  0
    9.1848   -6.2380    0.0000 O   0  0
    8.9803   -8.8280    0.0000 C   0  0
    8.1304  -10.0640    0.0000 C   0  0
   10.4764   -8.9461    0.0000 N   0  0
   11.4309   -7.8055    0.0000 N   0  0
   12.8148   -8.3819    0.0000 C   0  0
   14.1699   -7.7386    0.0000 C   0  0
   15.4045   -8.5905    0.0000 C   0  0
   15.2841  -10.0856    0.0000 C   0  0
   13.9291  -10.7289    0.0000 C   0  0
   12.6944   -9.8771    0.0000 C   0  0
   11.2361  -10.2247    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 20  1  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 11 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40  9  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 43  1  0
 48 49  2  0
 49 41  1  0
M  END
> <name>
CCI_2022

> <id>
33123

> <plate>
HYCPK22152

> <well>
A2

> <supplier_cmpd_name>
Bisoctrizole

> <ctcr_id>
14450

> <supplier_cmpd_id>
HY-B0897

> <smiles>
CC(C)(C)CC(C)(C)c1cc(Cc2cc(cc(c2O)n3nc4ccccc4n3)C(C)(C)CC(C)(C)C)c(O)c(c1)n5nc6ccccc6n5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0897,Bisoctrizole,Bisoctrizole}

> <pdid>
PD012083

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0
    2.4003    6.5149    0.0000 O   0  0
    2.6386    7.9967    0.0000 C   0  0
    4.0392    8.5338    0.0000 C   0  0
    4.2744   10.0153    0.0000 C   0  0
    3.1090   10.9597    0.0000 C   0  0
    1.7084   10.4226    0.0000 C   0  0
    1.4732    8.9412    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 O   0  0
   -4.0097   -3.2952    0.0000 K   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20  5  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
CCI_2022

> <id>
33124

> <plate>
HYCPK22151

> <well>
F8

> <supplier_cmpd_name>
Penicillin V (Potassium)

> <ctcr_id>
14447

> <supplier_cmpd_id>
HY-B0975

> <smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O[K]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phenoxymethylpenicillin (potassium salt)",HY-B0975,"Penicillin V (Potassium)","Penicillin V (Potassium)"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5112   -6.1125    0.0000 C   0  0
   -2.0454   -7.5384    0.0000 C   0  0
   -0.5454   -7.5360    0.0000 C   0  0
   -0.0841   -6.1087    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
M  END
> <name>
CCI_2022

> <id>
33125

> <plate>
HYCPK22151

> <well>
C2

> <supplier_cmpd_name>
Piromidic acid

> <ctcr_id>
2465

> <supplier_cmpd_id>
HY-B1043

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cnc(nc12)N3CCCC3

> <pd_targets>
{CASP1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Protease,"Cysteine protease","Cysteine protease CD clan","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Enve
lope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"piromidic acid",19562-30-2,19562302,"19562 30 2",Bactramyl,Panacid,Reelon,Urisept,Zaomeal,"Actrun C","PD 93",UNII-3I12WH4EWF,UNII3I12WH4EWF,"UNII 3I12WH4EWF",PD-93,PD93,3I12WH4EWF,Enterol,NSC291120,
NCGC00016743-01,NCGC0001674301,NCGC000,1502045,Prestw-805,"PIROMIDIC ACID","Piromidic acid"}

> <pdid>
PD001408

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{4855}

$$$$
CCI_2022
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.6547   -7.2645    0.0000 N   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5505   -8.7881    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
CCI_2022

> <id>
33126

> <plate>
HYCPK22152

> <well>
D5

> <supplier_cmpd_name>
Lipoamide

> <ctcr_id>
2410

> <supplier_cmpd_id>
HY-B1142

> <smiles>
NC(=O)CCCCC1CCSS1

> <pd_targets>
{KMT2A}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{lipoamide,Thioctamide,940-69-2,940692,"thioctic acid amide","5-(1,2-Dithiolan-3-yl)pentanamide","5(1,2Dithiolan3yl)pentanamide","Vitamin N","alpha-Lipoic acid amide","alphaLipoic acid amide",3206-73-
3,3206733,"dl-6,8-Thioctamide","dl6,8Thioctamide",Lipamide,Lipoacin,Lipoamid,Lipozyme,DL-lipoamide,DLlipoamide,(+/-)-alpha-Lipoamide,(+/)alphaLipoamide,Thioctamid,1,2-,2,T0823,1505740,LIPOAMIDE}

> <pdid>
PD000306

> <targets>
{Endogenous Metabolite}

> <classes>
{hepatoprotectant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{863}

$$$$
CCI_2022
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    8.9458   -4.1681    0.0000 O   0  0
    6.2966   -4.8284    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 S   0  0
    5.1307   -8.6237    0.0000 O   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.6391   -8.4629    0.0000 O   0  0
    4.2442   -9.8355    0.0000 Na  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
33127

> <plate>
HYCPK22151

> <well>
F11

> <supplier_cmpd_name>
Metamizole (sodium hydrate)

> <ctcr_id>
14932

> <supplier_cmpd_id>
HY-B1279

> <smiles>
O.CN(CS(=O)(=O)O[Na])C1=C(C)N(C)N(C1=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1279,"Metamizole (sodium hydrate)","Metamizole (sodium hydrate)"}

> <pdid>

> <targets>
{COX}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 29  0  0  1  0            999 V2000
    7.6943   -0.5056    0.0000 Zn  0  2
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5127    1.0747    0.0000 C   0  0
   -9.5722    0.0117    0.0000 C   0  0  1  0  0  0
   -9.1811   -1.4364    0.0000 N   0  0
  -11.0227    0.3968    0.0000 C   0  0
  -12.0816   -0.6656    0.0000 O   0  0
  -11.4138    1.8449    0.0000 O   0  5
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 O   0  0
    2.6029    2.9978    0.0000 O   0  5
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 22 24  1  0
 13 25  1  0
 25  9  1  0
 25 26  2  0
  8 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  3   1   2  24  -1  29  -1
M  END
> <name>
CCI_2022

> <id>
33128

> <plate>
HYCPK22151

> <well>
E2

> <supplier_cmpd_name>
Cephalosporin C zinc salt

> <ctcr_id>
14446

> <supplier_cmpd_id>
HY-B1299A

> <smiles>
[Zn+2].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(=O)[O-])C2=O)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1299A,"Cephalosporin C zinc salt","Cephalosporin C zinc salt"}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 38  0  0  0  0            999 V2000
   35.0980   -0.6915    0.0000 C   0  0
   33.8001   -1.4434    0.0000 C   0  0
   32.4988   -0.6956    0.0000 C   0  0
   31.2001   -1.4479    0.0000 C   0  0
   29.8988   -0.7002    0.0000 C   0  0
   28.6001   -1.4524    0.0000 C   0  0
   27.2988   -0.7047    0.0000 C   0  0
   26.0001   -1.4570    0.0000 C   0  0
   24.6988   -0.7092    0.0000 C   0  0
   23.4002   -1.4615    0.0000 C   0  0
   22.0989   -0.7138    0.0000 C   0  0
   20.8002   -1.4660    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   15.6028   -2.9751    0.0000 O   0  0
   14.2989   -0.7273    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 30  1  0
 36 37  1  0
 36 38  1  0
M  END
> <name>
CCI_2022

> <id>
33129

> <plate>
HYCPK22153

> <well>
A2

> <supplier_cmpd_name>
Retinyl palmitate

> <ctcr_id>
15977

> <supplier_cmpd_id>
HY-B1384

> <smiles>
CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vitamin A palmitate","Retinol palmitate",HY-B1384,"Retinyl palmitate","Retinyl palmitate"}

> <pdid>
PD000979

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8988    3.7512    0.0000 Cl  0  0
   -1.3010    3.7516    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <name>
CCI_2022

> <id>
33130

> <plate>
HYCPK22152

> <well>
B11

> <supplier_cmpd_name>
Halazone

> <ctcr_id>
1830

> <supplier_cmpd_id>
HY-B1386

> <smiles>
OC(=O)c1ccc(cc1)[S](=O)(=O)N(Cl)Cl

> <pd_targets>
{ALDH1A1,KMT2A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Ethanol oxidation","
Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{NSC-60717,NSC60717,halazone,80-13-7,80137,Halazon,Pantocid,Cloritines,"4-(Dichlorosulfamoyl)benzoic Acid","4(Dichlorosulfamoyl)benzoic Acid",Pantocide,Pantosid,Pantotsid,Pentocid,Zeptabs,"p-Sulfondic
hloramidobenzoic acid","pSulfondichloramidobenzoic acid","4-(N,N-Dichlorosulfamoyl)benzoic acid","4(N,NDichlorosulfamoyl)benzoic acid",p-Carboxybenzenesulfondichloroamid,pCarboxybenzenesulfondichloroa
mid,T0037,1500324,Halazone,HALAZONE}

> <pdid>
PD002313

> <targets>
{Bacterial,Carbonic Anhydrase,Sodium Channel}

> <classes>
{antiinfectant,Anti-infection,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3552}

$$$$
CCI_2022
  SciTegic11012413012D

  9  7  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  5
    9.0000    0.3750    0.0000 Fe  0  2
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  3   5  -1   8  -1   9   2
M  END
> <name>
CCI_2022

> <id>
33131

> <plate>
HYCPK22152

> <well>
C10

> <supplier_cmpd_name>
Iron(II) fumarate

> <ctcr_id>
10935

> <supplier_cmpd_id>
HY-B1651

> <smiles>
C(=C/C(=O)[O-])\C(=O)[O-].[Fe+2]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ferrous fumarate","Iron(II) fumarate",141-01-5,141015,"Iron(2+) fumarate",ferrousfumarate,UNII-R5L488RY0Q,UNIIR5L488RY0Q,Feostat,"Iron fumarate",R5L488RY0Q,Fersamal,Palafer,Galfer,Ircon,(E)-but-2-en
edioate;iron(2+),(E)but2enedioate;iron(2+),Ercoferro,Feroton,Ferrofume,Ferronat,Ferro,T0001}

> <pdid>
PD055146

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6433164}

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  7  8  2  0
M  END
> <name>
CCI_2022

> <id>
33132

> <plate>
HYCPK22152

> <well>
D3

> <supplier_cmpd_name>
Pyrithione

> <ctcr_id>
14454

> <supplier_cmpd_id>
HY-B1747

> <smiles>
ON1C=CC=CC1=S

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B1747,Pyrithione,Pyrithione}

> <pdid>
PD074260

> <targets>
{Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 45  0  0  0  0            999 V2000
   16.8963    0.7772    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   20.8002   -1.4660    0.0000 C   0  0
   22.0989   -0.7138    0.0000 C   0  0
   22.0962    0.7862    0.0000 C   0  0
   23.4002   -1.4615    0.0000 C   0  0
   24.6988   -0.7092    0.0000 C   0  0
   26.0001   -1.4570    0.0000 C   0  0
   26.0002   -2.9570    0.0000 C   0  0
   24.7012   -3.7071    0.0000 C   0  0
   27.2993   -3.7070    0.0000 C   0  0
   27.2993   -5.2070    0.0000 O   0  0
   28.5983   -2.9569    0.0000 C   0  0
   29.8974   -3.7069    0.0000 O   0  0
   28.5983   -1.4569    0.0000 C   0  0
   27.2992   -0.7070    0.0000 C   0  0
   25.9828    0.0121    0.0000 C   0  0
   28.6155    0.0123    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 24 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 34  1  0
 42 43  1  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
33133

> <plate>
HYCPK22152

> <well>
A10

> <supplier_cmpd_name>
Astaxanthin

> <ctcr_id>
6674

> <supplier_cmpd_id>
HY-B2163

> <smiles>
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C

> <pd_targets>
{MAPT,PMP22,GMNN,LMNA,FTL,NFO,APEX1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Other nuclear protein",Enzyme,Protease,Hydrolase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Developmental Biology","Cell Cycle","Vesicle-mediated transport","DNA Repair","Transmission across Chemical Synapses","Nervous system development",Mitotic,"Membrane Trafficking","B
ase Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","M Phase"
,"trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Mitotic Metaphase and Anaphase","Golgi Associat
ed Vesicle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","Activation of the pre-replicative complex","Mitotic Anapha
se","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{NSC635689,7542-45-2,7542452,"beta,beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-","beta,betaCarotene4,4'dione, 3,3'dihydroxy, (3S,3'S)",SMR000857136,Spectrum5_000658,Spectrum5000658,Spectrum5-0
00658,"Spectrum5 000658",SCHEMBL20046,BSPBio_002736,BSPBio002736,BSPBio-002736,"BSPBio 002736",MLS001332555,MLS001332556,MLS002153390,SPECTRUM1502235,CHEMBL1358053,SCHEMBL12390065,CCG-214054,CCG214054
,NSC-635689,T3138,1502235,Astaxanthin,ASTAXANTHIN}

> <pdid>
PD001346

> <targets>
{PPAR,Reactive Oxygen Species}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5368397}

$$$$
CCI_2022
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   12.9988   -1.4863    0.0000 C   0  0
   12.9989   -2.9863    0.0000 C   0  0
   14.2980   -3.7362    0.0000 C   0  0
   14.2980   -5.2362    0.0000 C   0  0
   12.9990   -5.9863    0.0000 C   0  0
   11.7000   -5.2364    0.0000 C   0  0
   11.6998   -3.7363    0.0000 C   0  0
   10.3985   -2.9886    0.0000 N   0  0
    9.0998   -3.7409    0.0000 N   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.4994    0.7568    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 26 21  1  0
 13 27  1  0
 27 28  1  0
 27 29  2  0
 29 10  1  0
M  END
> <name>
CCI_2022

> <id>
33134

> <plate>
HYCPK22151

> <well>
F9

> <supplier_cmpd_name>
Sudan IV

> <ctcr_id>
14448

> <supplier_cmpd_id>
HY-D0932

> <smiles>
Cc1ccccc1\N=N\c2ccc(\N=N\c3c(O)ccc4ccccc34)c(C)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Solvent Red 24","C.I. 26105",HY-D0932,"Sudan IV","Sudan IV"}

> <pdid>
PD014320

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  5
   21.9955   -0.3673    0.0000 C   0  0
   20.6960   -1.1165    0.0000 N   0  3
   20.6955   -2.6165    0.0000 C   0  0
   21.9947   -1.8671    0.0000 C   0  0
   19.3962   -0.3661    0.0000 C   0  0
   19.3962    1.1339    0.0000 C   0  0
   18.0972    1.8839    0.0000 C   0  0
   16.7982    1.1339    0.0000 C   0  0
   15.4968    1.8817    0.0000 C   0  0
   14.1982    1.1294    0.0000 C   0  0
   12.8969    1.8771    0.0000 C   0  0
   11.5982    1.1249    0.0000 C   0  0
   10.2969    1.8726    0.0000 C   0  0
    8.9982    1.1203    0.0000 C   0  0
    7.6969    1.8681    0.0000 C   0  0
    6.3978    1.1181    0.0000 C   0  0
    5.0988    1.8680    0.0000 C   0  0
    5.0987    3.3680    0.0000 C   0  0
    6.3977    4.1181    0.0000 C   0  0
    7.6968    3.3681    0.0000 C   0  0
   16.7982   -0.3661    0.0000 C   0  0
   18.0972   -1.1161    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 19 32  1  0
 32 33  2  0
 33 16  1  0
M  CHG  2  11  -1  13   1
M  END
> <name>
CCI_2022

> <id>
33135

> <plate>
HYCPK22151

> <well>
G8

> <supplier_cmpd_name>
TMA-DPH

> <ctcr_id>
14449

> <supplier_cmpd_id>
HY-D0986

> <smiles>
Cc1ccc(cc1)S(=O)(=O)[O-].C[N+](C)(C)c2ccc(\C=C\C=C\C=C\c3ccccc3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-D0986,TMA-DPH,TMA-DPH}

> <pdid>
PD130097

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 63 63  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -15.6028    2.9750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -19.4989    0.7182    0.0000 C   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -20.8028    2.9660    0.0000 C   0  0
  -22.0989    0.7137    0.0000 C   0  0
  -23.4002    1.4614    0.0000 C   0  0
  -24.6988    0.7092    0.0000 C   0  0
  -26.0001    1.4569    0.0000 C   0  0
  -26.0028    2.9569    0.0000 C   0  0
  -27.2988    0.7046    0.0000 C   0  0
  -28.6001    1.4523    0.0000 C   0  0
  -29.8988    0.7001    0.0000 C   0  0
  -31.2001    1.4478    0.0000 C   0  0
  -31.2027    2.9478    0.0000 C   0  0
  -32.4988    0.6955    0.0000 C   0  0
  -33.8001    1.4433    0.0000 C   0  0
  -35.0987    0.6910    0.0000 C   0  0
  -36.4000    1.4387    0.0000 C   0  0
  -36.4027    2.9387    0.0000 C   0  0
  -37.6987    0.6865    0.0000 C   0  0
  -39.0000    1.4342    0.0000 C   0  0
  -40.2987    0.6819    0.0000 C   0  0
  -41.6000    1.4297    0.0000 C   0  0
  -41.6026    2.9297    0.0000 C   0  0
  -42.8987    0.6774    0.0000 C   0  0
  -44.2000    1.4251    0.0000 C   0  0
  -45.4986    0.6728    0.0000 C   0  0
  -46.7999    1.4206    0.0000 C   0  0
  -46.8026    2.9206    0.0000 C   0  0
  -48.0986    0.6683    0.0000 C   0  0
  -49.3999    1.4160    0.0000 C   0  0
  -50.6986    0.6638    0.0000 C   0  0
  -51.9999    1.4115    0.0000 C   0  0
  -53.2979    0.6596    0.0000 C   0  0
  -52.0025    2.9115    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 61 63  1  0
M  END
> <name>
CCI_2022

> <id>
33136

> <plate>
HYCPK22151

> <well>
A6

> <supplier_cmpd_name>
Coenzyme Q10

> <ctcr_id>
7929

> <supplier_cmpd_id>
HY-N0111

> <smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C

> <pd_targets>
{LMNA,NDUFV3,SDHA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","M Phase","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat producti
on by uncoupling proteins.","Pyruvate metabolism and Citric Acid (TCA) cycle","Mitotic Metaphase and Anaphase","Citric acid cycle (TCA cycle)","Mitotic Anaphase","Complex I biogenesis","Nuclear Envelo
pe (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Coenzyme Q10",ubidecarenone,303-98-0,303980,ubiquinone-10,ubiquinone10,CoQ10,"Ubiquinone 50",Neuquinon,Justquinon,Emitolon,Heartcin,Inokiten,Terekol,Udekinon,Ubiquinone,"Coenzyme Q",coenzyme-Q10,coe
nzymeQ10,"Coenzyme Q-10","Vitamin Q","Coenzyme Q 10",Neuquinone,"NSC 1408",S2398,"Coenzyme Q10 (CoQ10)"}

> <pdid>
PD000769

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281915}

$$$$
CCI_2022
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 17  6  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22  2  1  0
 22  5  2  0
M  END
> <name>
CCI_2022

> <id>
33137

> <plate>
HYCPK22151

> <well>
C4

> <supplier_cmpd_name>
Tanshinone IIA

> <ctcr_id>
6094

> <supplier_cmpd_id>
HY-N0135

> <smiles>
Cc1coc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12

> <pd_targets>
{PROTEASE,KDM4E,MAPT,ALDH1A1,EED,EZH2,SUZ12,KMT2A,MEN1,ALD,CES2,PTPN11,APEX1,CES1,RECQL,TP53,APAF1,CASP9,AKR1B1,PTPN6,MGLL,HSD17B10,ALOX12,TGR,L3MBTL1,HPGD,POLB,LMNA,FTL,MAPK1,EPAS1,HIF1A,TERT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Unclassified protein","Other nuclear protein",Protease,Eraser,Oxidoreductase,Writer,Reader,Hydrolase,Phosphatase,Kinase
,Transferase,"Cysteine protease","Lysine demethylase","Protein methyltransferase",Bromodomain,"Protein Phosphatase","Methyl-lysine/arginine binding protein","Protein Kinase","Cysteine protease PAC cla
n","Jumonji domain-containing","Tyrosine protein phosphatase","Cysteine protease CD clan","MBT domain","CMGC protein kinase group","Cysteine protease C3A subfamily","Cysteine protease C14 family","CMG
C protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Anti-infective targets",Hydrolases,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Eicosanoid turnover","Kinases (EC 2.7.x.x)","
1.14.11.- Histone demethylases","Viral protein targets","CD: Cysteine (C) Peptidases","SC: Serine (S) Peptidases",Lipoxygenases,"Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","C14: Caspase","S33: Prolyl aminopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Immune System","DNA Repair","Cell Cycle","Programmed Cell Death","Gene expression (Transcription)","Vesicle-mediated transport","Transmission across Chemical Syn
apses","Biological oxidations","Infectious disease","Innate Immune System","Base Excision Repair","Cell Cycle Checkpoints",Apoptosis,"Metabolism of lipids","Cytokine Signaling in Immune system","Metab
olism of amino acids and derivatives","RNA Polymerase II Transcription",Mitotic,"Membrane Trafficking","Chromosome Maintenance","Neurotransmitter receptors and postsynaptic signal transmission","Phase
 I - Functionalization of compounds","SARS-CoV Infections","Toll-like Receptor Cascades","Resolution of Abasic Sites (AP sites)","G1/S DNA Damage Checkpoints","Intrinsic Pathway for Apoptosis","Metabo
lism of steroids","Interferon Signaling","Phospholipid metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","M
 Phase","trans-Golgi Network Vesicle Budding","Telomere Maintenance","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","SARS-CoV-1 Infection","Toll Like Receptor 4 (TLR4) Casc
ade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","p53-Dependent G1/S DNA damage checkpoint","Apoptotic factor-mediated response","Metabolism of steroid hormones","In
terferon alpha/beta signaling","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anap
hase","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Extension of Telomeres","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","MyD
88-independent TLR4 cascade","PCNA-Dependent Long Patch Base Excision Repair","p53-Dependent G1 DNA Damage Response","Cytochrome c-mediated apoptotic response","Pregnenolone biosynthesis","Regulation 
of IFNA signaling","Acyl chain remodeling of DAG and TAG","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","Mitotic Anaphase","MyD88 cascade initiated o
n plasma membrane","Telomere Extension By Telomerase","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","Stabilization of p53","Fo
rmation of apoptosome","Biosynthesis of DPAn-3-derived maresins","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Activation of IRF3/IRF7 m
ediated by TBK1/IKK epsilon","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of the apoptosome activity","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{IL1B,NR1I2,TNF}

> <broad_moa>
{"anti-inflammatory agent","interleukin inhibitor"}

> <synonyms>
{"Tanshinone IIA",568-72-9,568729,"Tanshinone II","Dan Shen Ketone","Tanshinone B","Tanshinon II","1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro(1,2-b)furan-10,11-dione","1,6,6Trimethyl6,7,8,9tetrahydr
ophenanthro(1,2b)furan10,11dione",UNII-4GPC9FQG6L,UNII4GPC9FQG6L,1,6,6-trimethyl-8,6trimethyl8,9-dihydro-7H-naphtho(1,9dihydro7Hnaphtho(1,2-g)(1)benzofuran-1,2g)(1)benzofuran1,T2906,1505824,"TANSHINON
E IIA"}

> <pdid>
PD000709

> <targets>
{VEGFR}

> <classes>
{apoptosis inducer,antineoplastic,bone resorption inhibitor,antiproliferative,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{164676}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  5  2  0
M  END
> <name>
CCI_2022

> <id>
33138

> <plate>
HYCPK22151

> <well>
C8

> <supplier_cmpd_name>
Theobromine

> <ctcr_id>
6012

> <supplier_cmpd_id>
HY-N0138

> <smiles>
Cn1cnc2N(C)C(=O)NC(=O)c12

> <pd_targets>
{PMP22,CYP3A4,CHRM1,ADORA1,ADORA2A,PDE4B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Phosphodiesterase,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Phosp
hodiesterase 4","Cytochrome P450 family 3A","Monoamine receptor","Nucleotide-like receptor (family A GPCR)","Phosphodiesterase 4B","Cytochrome P450 3A4","Acetylcholine receptor","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","CYP3 family","Acetylcholine receptors (muscarinic)","Adenosine receptors",Phosphodiesterases
,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Signal Transduction",Disease,"Nervous system development","Metabolism of lipids","Signaling by GPCR","Infectious disease","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Leishmania infection","GPCR downstream signalling","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G alpha (i) signalling events","Biosynthesis of maresins","Amine ligand-binding receptors","Nucleotide-like (purinergic) rece
ptors","Anti-inflammatory response favouring Leishmania parasite infection","Opioid Signalling","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Adenosine P1 receptors","ADORA
2B mediated anti-inflammatory cytokines production","DARPP-32 events"}

> <broad_targets>
{ADORA1,ADORA2A,PDE4B}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{theobromine,83-67-0,83670,"3,7-Dimethylxanthine","3,7Dimethylxanthine",Diurobromine,Teobromin,Theosalvose,Theostene,Santheose,Thesodate,Thesal,"3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione","3,7Dimet
hyl3,7dihydro1Hpurine2,6dione","3,7-dimethylpurine-2,6-dione","3,7dimethylpurine2,6dione",Theobromin,"Xanthine, 3,7-dimethyl-","Xanthine, 3,7dimethyl",3,7-Dihydro-,7Dihydro,T0625,1500649,Prestw-874,Th
eobromine,THEOBROMINE}

> <pdid>
PD001655

> <targets>
{Adenosine Receptor,Endogenous Metabolite}

> <classes>
{cardiotonic,diuretic,bronchodilator,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5429}

$$$$
CCI_2022
  SciTegic11012413012D

 45 47  0  0  1  0            999 V2000
   11.4930   -2.2361    0.0000 *   0  0
    8.9930   -2.2361    0.0000 O   0  0
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9224   -8.2248    0.0000 C   0  0  2  0  0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -2.6155   -5.9793    0.0000 C   0  0  1  0  0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9120   -5.2248    0.0000 C   0  0  2  0  0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -5.2137   -5.9703    0.0000 C   0  0  2  0  0  0
   -6.5101   -5.2158    0.0000 O   0  0
   -5.2189   -7.4703    0.0000 C   0  0  1  0  0  0
   -6.5205   -8.2158    0.0000 O   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
 11 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38  9  1  0
 38 39  1  6
  6 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  1
 42 44  1  0
 44  4  1  0
 44 45  1  6
A    1
\s36/5
M  END
> <name>
CCI_2022

> <id>
33139

> <plate>
HYCPK22151

> <well>
G11

> <supplier_cmpd_name>
Rutin (hydrate)

> <ctcr_id>
16135

> <supplier_cmpd_id>
HY-N0148A

> <smiles>
['\s36/5'].O.C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rutoside (hydrate)","Quercetin 3-O-rutinoside (hydrate)",HY-N0148A,"Rutin (hydrate)","Rutin (hydrate)"}

> <pdid>
PD001996

> <targets>
{Amyloid-²,Autophagy}

> <classes>
{Autophagy,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    5.1586    3.8834    0.0000 C   0  0
    3.6663    4.0359    0.0000 C   0  0
    2.6659    2.9183    0.0000 C   0  0
    2.9786    1.4530    0.0000 C   0  0
    1.8653    0.4477    0.0000 C   0  0
    1.2938    3.5244    0.0000 C   0  0
    1.4463    5.0166    0.0000 N   0  0
    2.9126    5.3327    0.0000 C   0  0
    3.5187    6.7048    0.0000 O   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 C   0  0
   -2.6532    2.8970    0.0000 N   0  0
   -3.6608    4.0082    0.0000 C   0  0
   -5.1499    3.8433    0.0000 C   0  0
   -5.7536    2.4692    0.0000 C   0  0
   -4.9858    1.1955    0.0000 N   0  0
   -5.9816    0.0737    0.0000 C   0  0
   -5.6569   -1.3889    0.0000 C   0  0
   -4.2256   -1.8406    0.0000 C   0  0
   -3.0423   -0.9397    0.0000 N   0  0
   -1.8196   -1.8086    0.0000 C   0  0
   -0.3979   -1.3302    0.0000 O   0  0
   -2.2681   -3.2400    0.0000 C   0  0
   -3.7680   -3.2557    0.0000 C   0  0
   -4.6442   -4.4732    0.0000 C   0  0
   -1.3773   -4.4447    0.0000 C   0  0
   -1.9750   -5.8204    0.0000 C   0  0
   -7.3562    0.6743    0.0000 C   0  0
   -8.6500   -0.0848    0.0000 C   0  0
   -7.2098    2.1671    0.0000 C   0  0
   -8.3204    3.1727    0.0000 C   0  0
   -8.0052    4.6400    0.0000 C   0  0
   -9.1177    5.6474    0.0000 C   0  0
  -10.5454    5.1874    0.0000 O   0  0
   -8.8027    7.1139    0.0000 O   0  0
   -2.9153    5.3098    0.0000 C   0  0
   -3.5267    6.6777    0.0000 C   0  0
   -2.6470    7.8937    0.0000 C   0  0
   -3.2594    9.2639    0.0000 C   0  0
   -4.7514    9.4181    0.0000 O   0  0
   -2.3802   10.4792    0.0000 O   0  0
   -1.4470    5.0031    0.0000 C   0  0
   -0.3299    6.0041    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 17 28  2  0
 28 29  1  0
 28 30  1  0
 30 15  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 13 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 36 42  1  0
 42 11  2  0
 42 43  1  0
M  END
> <name>
CCI_2022

> <id>
33140

> <plate>
HYCPK22152

> <well>
D9

> <supplier_cmpd_name>
Bilirubin

> <ctcr_id>
2472

> <supplier_cmpd_id>
HY-N0323

> <smiles>
CC1=C(C=C)/C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C\4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C

> <pd_targets>
{TDP1,HSD17B10,CASP7,FFP,CASP1,LMNA,KDM4E,ALDH1A1,KMT2A,MEN1,MAPT,ALD,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Transporter,Protease,Hydrolase,Oxidoreductase,Transferase,Eraser,Reader,"Electrochemical transporter","Cysteine proteas
e","Lysine demethylase",Bromodomain,"SLC superfamily of solute carriers","Cysteine protease CA clan","Cysteine protease CD clan","Jumonji domain-containing","SLC21/SLCO family of organic anion transpo
rting polypeptides","Cysteine protease C1A family","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","SLC superfamily of solute carriers","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","SLCO family of org
anic anion transporting polypeptides","C14: Caspase"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Programmed Cell Death","Gene expression (Transcription)","Cell Cycle","Neuronal System","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Apoptosis
,"RNA Polymerase II Transcription",Mitotic,"Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipids","Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid cataboli
sm","Intrinsic Pathway for Apoptosis","Generic Transcription Pathway","M Phase","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism
 of steroids","Apoptotic factor-mediated response","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Bil
e acid and bile salt metabolism","Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Post NMDA receptor activation events","Recycling of b
ile acids and salts","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Activation of A
MPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{bilirubin,635-65-4,635654,Hematoidin,Hemetoidin,"Principal bile pigment","Disodium bilirubinate IXalpha",UNII-RFM9X3LJ49,UNIIRFM9X3LJ49,MFCD00005499,"Bilirubin IXalpha","Bilirubin IX-alpha",RFM9X3LJ4
9,CHEBI:16990,"Bilirubin, 99",93891-87-3,93891873,Bilibubin,"Calcium bilirubi",T2934,1500857,Bilirubin,BILIRUBIN}

> <pdid>
PD001551

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5280352}

$$$$
CCI_2022
  SciTegic11012413012D

 28 28  0  0  1  0            999 V2000
   15.6047   -4.4747    0.0000 C   0  0
   14.3042   -3.7273    0.0000 C   0  0
   13.0055   -4.4796    0.0000 C   0  0
   11.7042   -3.7319    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.1016   -2.2364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.8995    0.7554    0.0000 C   0  0
    5.1990    1.5062    0.0000 C   0  0
    5.1995    3.0070    0.0000 C   0  0
    6.4990    3.7578    0.0000 C   0  0
    6.4995    5.2578    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 13  1  0
 22 23  1  6
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
33141

> <plate>
HYCPK22151

> <well>
G4

> <supplier_cmpd_name>
Lobetyolin

> <ctcr_id>
12871

> <supplier_cmpd_id>
HY-N0327

> <smiles>
C\C=C\C#CC#CC[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS037514727,ZINC252506571,T3825,Lobetyolin}

> <pdid>

> <targets>
{Others,Apoptosis,Xanthine Oxidase}

> <classes>
{Others,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{102004441}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.5531   -0.9855    0.0000 Na  0  3
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1607    0.0004    0.0000 C   0  0
   -6.4772    2.2803    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5524   -4.4208    0.0000 S   0  0
    4.0524   -4.4203    0.0000 O   0  5
    1.8032   -5.7203    0.0000 O   0  0
    3.3030   -5.7195    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 10  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 20 21  1  0
 21  4  2  0
 21 22  1  0
 22 23  1  0
 23  3  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
M  CHG  2   1   1  25  -1
M  END
> <name>
CCI_2022

> <id>
33142

> <plate>
HYCPK22151

> <well>
G9

> <supplier_cmpd_name>
Tanshinone IIA sulfonate (sodium)

> <ctcr_id>
2904

> <supplier_cmpd_id>
HY-N1370

> <smiles>
[Na+].Cc1c2C(=O)C(=O)c3c4CCCC(C)(C)c4ccc3c2oc1[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{965980,69659-80-9,69659809,"TANSHINONE IIA SULFONATE SODIUM","Tanshinone II A sodium sulfonate",TanshinoneIIA,"TANSHINONE IIA-SULFONIC SODIUM","TANSHINONE IIASULFONIC SODIUM","Tanshinone IIA sulfonat
e (sodium)","sodium tanshinone IIA sulfonate",TIIAS,UNII-IVJ88KQ4XN,UNIIIVJ88KQ4XN,IVJ88KQ4XN,Danshen-201,Danshen201,S,T2946,1505036,"Tanshinone IIA sulfonate sodium"}

> <pdid>

> <targets>
{"CaMK modulator","CRAC Channel"}

> <classes>
{free radical scavenger,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{23669322}

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6923    4.0811    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.3170   -2.2179    0.0000 C   0  0
    1.2999   -2.2084    0.0000 C   0  0
    1.3744   -3.7066    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
33143

> <plate>
HYCPK22153

> <well>
A4

> <supplier_cmpd_name>
Curzerene

> <ctcr_id>
15865

> <supplier_cmpd_id>
HY-N1963

> <smiles>
CC(=C)[C@H]1Cc2c(C)coc2C[C@]1(C)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1963,Curzerene,Curzerene}

> <pdid>
PD125622

> <targets>
{Apoptosis,Gutathione S-transferase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   14.2999    2.2500    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0991    0.7496    0.0000 O   0  0
   20.7998   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
CCI_2022

> <id>
33144

> <plate>
HYCPK22152

> <well>
C8

> <supplier_cmpd_name>
Transcrocetin

> <ctcr_id>
12931

> <supplier_cmpd_id>
HY-N2072

> <smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{trans-Crocetin,transCrocetin,"2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid","2,6,11,15tetramethylhexadeca2,4,6,8,10,12,14heptaenedioic acid",8022-19-3,8022193,BCP10848,AKOS030242
218,AK145425,NCI60_003871,NCI60003871,NCI60-003871,"NCI60 003871",DB-047289,DB047289,DB-056421,DB056421,FT-0624098,FT0624098,FT-0636605,FT0636605,"Trans-crocetin; Transcrocetin; TSC; NSC 407300","Tran
scrocetin; Transcrocetin; TSC; NSC 407300",T4S0171,Crocetin}

> <pdid>
PD077077

> <targets>
{Others,Endogenous Metabolite,iGluR}

> <classes>
{Others,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{73245}

$$$$
CCI_2022
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  6  2  0
M  END
> <name>
CCI_2022

> <id>
33145

> <plate>
HYCPK22152

> <well>
C11

> <supplier_cmpd_name>
Juglone

> <ctcr_id>
3088

> <supplier_cmpd_id>
HY-N6949

> <smiles>
Oc1cccc2C(=O)C=CC(=O)c12

> <pd_targets>
{RORC,BRCA1,ALD,DUSP6,IDO1,CDC25B,PIN1,KMT2A,MEN1,THRB,HSD17B10,TDP1,MAPT,TP53,APEX1,CASP1,RECQL,BLM,CYP3A4,ALOX15,MAOA,KDM4E,CASP7,MAPK1,ALDH1A1,USP2,HPGD,TRPA1,DUSP1,BOTA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Ion channel","Nuclear receptor",Phosphatase,Oxidoreductase,Isomerase,Reader,Hydrolase,Protease,"Cytochrome P450",Eraser
,Kinase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Protein Phosphatase",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Lysine demethylase","Protein Kinase","Trans
ient receptor potential channel","Metallo protease","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Cyste
ine protease CA clan","Cysteine protease CD clan","Cytochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase group","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 
group F member 3","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C14 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cystein
e protease C19 family","Metallo protease M27 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","1.13.11.- Dioxygenases","Peptidyl-prolyl cis/trans isomerases","Peptidases and proteinases","Cytochrome P450","Eicosanoid turnover","Cate
cholamine turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","1F. Retinoic acid-related orphans","1A. Thyroid hormone receptors","CD: Cysteine (C) Peptidases",
"CYP3 family",Lipoxygenases,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","Prostaglandin synthases","Transient Receptor Potential chann
els","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Immune System",Metabolism,"Cell Cycle","Metabolism of proteins","Neuronal System","Programmed Cell Death","Transport of small molecules","Signal Transd
uction",Disease,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Innate Immune System","Metabolism of amino acids and derivatives",Mitotic,"Post-translational protein modification",
"Transmission across Chemical Synapses","Cell Cycle Checkpoints","Base Excision Repair","Metabolism of lipids","Biological oxidations",Apoptosis,"Ion channel transport","MAPK family signaling cascades
","Infectious disease","Generic Transcription Pathway","Homology Directed Repair","Toll-like Receptor Cascades","Tryptophan catabolism","Mitotic G2-G2/M phases",SUMOylation,"Branched-chain amino acid 
catabolism","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Intrinsic Pathway for Apoptosis","Stimuli-sensing channels","MAPK1/MAPK3 signaling","Uptake and actions of bacter
ial toxins","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 5 (TLR5) Cascade","G2/M Transition","Transcriptional
 Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Resolution of AP sites via the multi
ple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Amine Oxidase reactions","Apoptotic factor-mediated response","Ethanol oxidation","TRP 
channels","RAF/MAP kinase cascade","Neurotoxicity of clostridium toxins","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","MyD88 cascade initiated on p
lasma membrane","Cyclin A/B1/B2 associated events during G2/M transition","Regulation of TP53 Activity","SUMOylation of intracellular receptors","Post NMDA receptor activation events","p53-Dependent G
1 DNA Damage Response","PCNA-Dependent Long Patch Base Excision Repair","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Biogenic amines are
 oxidatively deaminated to aldehydes by MAOA and MAOB","Cytochrome c-mediated apoptotic response","Biosynthesis of D-series resolvins","Negative regulation of MAPK pathway","Toxicity of botulinum toxi
n type A (botA)","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","Stabilization of p53"
,"TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of caspases through apoptos
ome-mediated cleavage","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","PI5P Re
gulates TP53 Acetylation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{juglone,481-39-0,481390,"5-Hydroxy-1,4-naphthoquinone","5Hydroxy1,4naphthoquinone","5-Hydroxy-1,4-naphthalenedione","5Hydroxy1,4naphthalenedione","5-Hydroxynaphthalene-1,4-dione","5Hydroxynaphthalene
1,4dione",Regianin,Juglon,Nucin,"Walnut extract",5-Hydroxynaphthoquinone,5Hydroxynaphthoquinone,Akhnot,Yuglon,"8-Hydroxy-1,4-naphthoquinone","8Hydroxy1,4naphthoquinone","C.I. Natural Brown 7",1,T4010,
300038,Juglone,JUGLONE}

> <pdid>
PD002044

> <targets>
{Bacterial}

> <classes>
{antineoplastic,antifungal,Anti-infection}

> <pubchem_cids>
{3806}

$$$$
CCI_2022
  SciTegic11012413012D

 40 40  0  0  1  0            999 V2000
   -0.1957   -6.3524    0.0000 C   0  0
    1.2960   -6.1951    0.0000 S   0  0
    1.9068   -4.8242    0.0000 C   0  0
    3.3994   -4.6668    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0  2  0  0  0
    3.1255   -2.0835    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 C   0  0  1  0  0  0
   -3.7332   -0.7122    0.0000 N   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5018   -3.1370    0.0000 C   0  0
   -3.4025   -4.6673    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    5.9077   -2.2226    0.0000 O   0  0
    6.3873   -4.3492    0.0000 N   0  0
    7.8797   -4.1902    0.0000 C   0  0  1  0  0  0
    8.4849   -2.8168    0.0000 C   0  0
    7.5988   -1.6054    0.0000 C   0  0
    8.2037   -0.2328    0.0000 C   0  0
    6.6047   -1.7134    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    8.1567   -6.7739    0.0000 O   0  0
   10.2567   -5.2435    0.0000 N   0  0
   11.1414   -6.4558    0.0000 C   0  0  1  0  0  0
   12.6338   -6.2968    0.0000 C   0  0
   13.5185   -7.5092    0.0000 C   0  0
   15.0108   -7.3501    0.0000 C   0  0
   15.8955   -8.5625    0.0000 C   0  0
   17.3871   -8.4035    0.0000 N   0  0
   10.5362   -7.8292    0.0000 C   0  0
   11.4217   -9.0400    0.0000 O   0  0
    9.0450   -7.9913    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
CCI_2022

> <id>
33146

> <plate>
HYCPK22151

> <well>
B6

> <supplier_cmpd_name>
Bax inhibitor peptide V5

> <ctcr_id>
15257

> <supplier_cmpd_id>
HY-P0081

> <smiles>
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BIP-V5,"BAX Inhibiting Peptide V5",HY-P0081,"Bax inhibitor peptide V5","Bax inhibitor peptide V5"}

> <pdid>
PD070755

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
GSNKGAIIGLM
M  END
> <name>
CCI_2022

> <id>
33147

> <plate>
HYCPK22151

> <well>
B7

> <supplier_cmpd_name>
²-Amyloid (25-35)

> <ctcr_id>
16244

> <supplier_cmpd_id>
HY-P0128

> <smiles>
['GSNKGAIIGLM']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Amyloid beta-peptide (25-35)",A²25-35,"²-Amyloid peptide (25-35)",HY-P0128,"²-Amyloid (25-35)","²-Amyloid (25-35)"}

> <pdid>
PD071828

> <targets>
{Amyloid-²}

> <classes>
{Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
{Glp}-RLGNQWAVGHLM-NH\s2
M  END
> <name>
CCI_2022

> <id>
33148

> <plate>
HYCPK22151

> <well>
D5

> <supplier_cmpd_name>
Bombesin

> <ctcr_id>
16240

> <supplier_cmpd_id>
HY-P0195

> <smiles>
['{Glp}-RLGNQWAVGHLM-NH\s2']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P0195,Bombesin,Bombesin}

> <pdid>
PD071828

> <targets>
{Bombesin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
ICVVQDWGHHRCT-NH2 (Disulfide bridge: Cys2-Cys12) (TFA salt)
M  END
> <name>
CCI_2022

> <id>
33149

> <plate>
HYCPK22152

> <well>
D10

> <supplier_cmpd_name>
Compstatin (TFA)

> <ctcr_id>
16235

> <supplier_cmpd_id>
HY-P1036A

> <smiles>
['ICVVQDWGHHRCT-NH2 (Disulfide bridge: Cys2-Cys12) (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P1036A,"Compstatin (TFA)","Compstatin (TFA)"}

> <pdid>
PD071828

> <targets>
{Complement System}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
Ac-FEWTPGWYQ-{Aze}-YALPL-NH2
M  END
> <name>
CCI_2022

> <id>
33150

> <plate>
HYCPK22151

> <well>
A7

> <supplier_cmpd_name>
AF12198

> <ctcr_id>
16237

> <supplier_cmpd_id>
HY-P1110

> <smiles>
['Ac-FEWTPGWYQ-{Aze}-YALPL-NH2']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P1110,AF12198,AF12198}

> <pdid>
PD071828

> <targets>
{Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
Cyclo(ACSAP-{Dab}-RYCYQKPPYH)(Disulfide bridge: Cys2-Cys9) (TFA salt)
M  END
> <name>
CCI_2022

> <id>
33151

> <plate>
HYCPK22151

> <well>
A11

> <supplier_cmpd_name>
Balixafortide (TFA)

> <ctcr_id>
16236

> <supplier_cmpd_id>
HY-P1682A

> <smiles>
['Cyclo(ACSAP-{Dab}-RYCYQKPPYH)(Disulfide bridge: Cys2-Cys9) (TFA salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"POL6326 (TFA)",HY-P1682A,"Balixafortide (TFA)","Balixafortide (TFA)"}

> <pdid>
PD071828

> <targets>
{CXCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
YICV-{Trp(Me)}-QDW-{Sar}-AHRC-{N(Me)Ile}-NH2 (Disulfide bridge:Cys3-Cys13) (acetate salt)
M  END
> <name>
CCI_2022

> <id>
33152

> <plate>
HYCPK22151

> <well>
H6

> <supplier_cmpd_name>
AMY-101 (acetate)

> <ctcr_id>
16234

> <supplier_cmpd_id>
HY-P1717B

> <smiles>
['YICV-{Trp(Me)}-QDW-{Sar}-AHRC-{N(Me)Ile}-NH2 (Disulfide bridge:Cys3-Cys13) (acetate salt)']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cp40 (acetate)",HY-P1717B,"AMY-101 (acetate)","AMY-101 (acetate)"}

> <pdid>
PD071828

> <targets>
{Complement System,SARS-CoV}

> <classes>
{Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 50 49  0  0  1  0            999 V2000
   14.0796  -12.6780    0.0000 N   0  0
   13.1941  -11.4673    0.0000 C   0  0
   13.7993  -10.0939    0.0000 C   0  0
   15.2905   -9.9319    0.0000 O   0  0
   12.9133   -8.8826    0.0000 N   0  0
   13.5185   -7.5092    0.0000 C   0  0  1  0  0  0
   15.0108   -7.3501    0.0000 C   0  0
   15.8955   -8.5625    0.0000 C   0  0
   17.3879   -8.4035    0.0000 C   0  0
   18.2726   -9.6158    0.0000 N   0  0
   19.7650   -9.4568    0.0000 C   0  0
   20.6492  -10.6685    0.0000 N   0  0
   20.3727   -8.0854    0.0000 N   0  0
   12.6338   -6.2968    0.0000 C   0  0
   13.2415   -4.9254    0.0000 O   0  0
   11.1414   -6.4558    0.0000 N   0  0
   10.2567   -5.2435    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    8.3592   -6.3168    0.0000 O   0  0
    7.8797   -4.1902    0.0000 N   0  0
    6.3873   -4.3492    0.0000 C   0  0  1  0  0  0
    5.7821   -5.7226    0.0000 C   0  0
    6.6681   -6.9340    0.0000 C   0  0
    6.0632   -8.3066    0.0000 O   0  0
    7.6623   -6.8260    0.0000 O   0  0
    5.5026   -3.1368    0.0000 C   0  0
    5.9077   -2.2226    0.0000 O   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0  1  0  0  0
    3.7364   -0.7126    0.0000 C   0  0
    5.2289   -0.5552    0.0000 C   0  0
    5.8395    0.8149    0.0000 O   0  0
    5.8167   -1.3642    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0160   -3.6157    0.0000 O   0  0
   -3.1202   -2.0921    0.0000 O   0  0
   24.4496   -3.8264    0.0000 O   0  0
   24.4496   -5.3264    0.0000 C   0  0
   23.1504   -6.0760    0.0000 O   0  0
   25.7496   -6.0764    0.0000 C   0  0
   27.0489   -5.3268    0.0000 F   0  0
   27.0485   -6.8266    0.0000 F   0  0
   25.7496   -7.5764    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  1  0
 40 41  1  6
 41 42  2  0
 41 43  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
M  END
> <name>
CCI_2022

> <id>
33153

> <plate>
HYCPK22152

> <well>
A9

> <supplier_cmpd_name>
RGD peptide (GRGDNP) (TFA)

> <ctcr_id>
15496

> <supplier_cmpd_id>
HY-P1740A

> <smiles>
NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)O.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P1740A,"RGD peptide (GRGDNP) (TFA)","RGD peptide (GRGDNP) (TFA)"}

> <pdid>
PD018974

> <targets>
{Apoptosis,Integrin}

> <classes>
{Apoptosis,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18 14  1  0
M  END
> <name>
CCI_2022

> <id>
33154

> <plate>
HYCPK22152

> <well>
D2

> <supplier_cmpd_name>
Cyclo(Phe-Pro)

> <ctcr_id>
14453

> <supplier_cmpd_id>
HY-P1934

> <smiles>
O=C1NC(Cc2ccccc2)C(=O)N3CCCC13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cyclo(phenylalanylprolyl),A-64863,HY-P1934,Cyclo(Phe-Pro),Cyclo(Phe-Pro)}

> <pdid>
PD054477

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

134140  0  0  1  0            999 V2000
   16.5479    0.7974    0.0000 Cl  0  0
   13.9372    1.3174    0.0000 C   0  0
   13.2140    2.6316    0.0000 C   0  0
   11.7135    2.6633    0.0000 C   0  0
   10.9899    3.9782    0.0000 C   0  0
    9.4900    4.0100    0.0000 C   0  0  2  0  0  0
    8.6900    2.7000    0.0000 N   0  0
    7.1904    2.7328    0.0000 C   0  0
    9.4300    1.3600    0.0000 C   0  0
   10.9274    1.2722    0.0000 O   0  0
    8.5200    0.0900    0.0000 C   0  0  2  0  0  0
    9.1490   -1.2724    0.0000 C   0  0
   10.6435   -1.4101    0.0000 C   0  0
   11.5107   -0.1852    0.0000 C   0  0
   13.0044   -0.3227    0.0000 C   0  0
    6.9900    0.2100    0.0000 N   0  0
    6.3495    1.5664    0.0000 C   0  0
    6.1300   -1.0200    0.0000 C   0  0
    4.6371   -0.8738    0.0000 O   0  0
    6.7600   -2.4500    0.0000 C   0  0  2  0  0  0
    8.2181   -2.0983    0.0000 C   0  0
    9.2529   -3.1853    0.0000 C   0  0
    8.9642   -4.6443    0.0000 C   0  0
   10.2823   -5.3603    0.0000 N   0  0
   11.3698   -4.3284    0.0000 C   0  0
   12.8652   -4.4465    0.0000 C   0  0
   13.7150   -3.2105    0.0000 C   0  0
   13.0696   -1.8564    0.0000 C   0  0
   11.5742   -1.7384    0.0000 C   0  0
   10.7243   -2.9744    0.0000 C   0  0
    5.8000   -3.7100    0.0000 N   0  0
    6.3800   -5.1100    0.0000 C   0  0
    7.8518   -5.3993    0.0000 O   0  0
    5.2700   -6.2300    0.0000 C   0  0  2  0  0  0
    5.6548   -7.6795    0.0000 C   0  0
    7.1026   -8.0719    0.0000 O   0  0
    3.7400   -5.7900    0.0000 N   0  0
    2.6500   -6.8200    0.0000 C   0  0
    3.0490   -8.2660    0.0000 O   0  0
    1.1200   -6.4800    0.0000 C   0  0  2  0  0  0
    0.0871   -7.5672    0.0000 C   0  0
    0.5117   -9.0067    0.0000 C   0  0
    1.9198   -9.4855    0.0000 C   0  0
    1.8815  -10.9850    0.0000 N   0  0
    0.4443  -11.4116    0.0000 C   0  0
   -0.2005  -12.7659    0.0000 C   0  0
   -1.6958  -12.8846    0.0000 C   0  0
   -2.5463  -11.6490    0.0000 C   0  0
   -1.9015  -10.2947    0.0000 C   0  0
   -0.4062  -10.1760    0.0000 C   0  0
    0.7100   -4.9600    0.0000 N   0  0
   -0.7400   -4.5900    0.0000 C   0  0
   -1.1369   -3.1435    0.0000 O   0  0
   -1.8100   -5.6600    0.0000 C   0  0  2  0  0  0
   -1.4269   -7.1106    0.0000 C   0  0
   -0.4620   -7.3734    0.0000 O   0  0
   -3.2900   -5.2300    0.0000 N   0  0
   -4.3800   -6.2600    0.0000 C   0  0
   -4.0425   -7.7215    0.0000 O   0  0
   -5.8500   -5.8000    0.0000 C   0  0  2  0  0  0
   -6.9972   -6.7665    0.0000 C   0  0
   -6.7351   -8.2443    0.0000 C   0  0
   -7.8826   -9.2104    0.0000 C   0  0
   -5.3249   -8.7555    0.0000 C   0  0
   -6.0800   -4.3700    0.0000 N   0  0
   -7.4900   -3.8300    0.0000 C   0  0
   -8.5850   -4.8552    0.0000 O   0  0
   -7.9600   -2.3100    0.0000 C   0  0  2  0  0  0
   -9.3924   -1.8594    0.0000 C   0  0
  -10.5005   -2.8716    0.0000 C   0  0
  -11.9547   -2.5601    0.0000 C   0  0
  -12.6912   -3.8669    0.0000 N   0  0
  -11.6760   -4.9711    0.0000 C   0  0
  -10.3121   -4.3469    0.0000 N   0  0
   -7.1500   -1.4500    0.0000 N   0  0
   -7.5800    0.0000    0.0000 C   0  0
   -6.5186    1.0599    0.0000 O   0  0
   -9.0900    0.4500    0.0000 C   0  0  2  0  0  0
  -10.2700   -0.3300    0.0000 C   0  0
  -11.5500    0.5200    0.0000 C   0  0
  -11.0900    2.0400    0.0000 C   0  0
   -9.4900    2.0000    0.0000 N   0  0
   -8.8500    2.7100    0.0000 C   0  0
   -7.3640    2.5056    0.0000 O   0  0
   -9.4300    3.8800    0.0000 C   0  0  2  0  0  0
  -10.9250    3.9973    0.0000 C   0  0
  -11.5709    5.3520    0.0000 C   0  0
  -13.0662    5.4710    0.0000 O   0  0
  -10.7206    6.5878    0.0000 N   0  0
   -8.3800    5.0900    0.0000 N   0  0
   -8.8800    6.5300    0.0000 C   0  0
  -10.2897    7.0425    0.0000 O   0  0
   -7.7100    7.2300    0.0000 C   0  0  2  0  0  0
   -7.5717    8.7236    0.0000 C   0  0
   -6.5900    6.2400    0.0000 N   0  0
   -6.8468    5.2735    0.0000 C   0  0
   -5.2400    6.5200    0.0000 C   0  0
   -4.6970    7.9183    0.0000 O   0  0
   -4.3300    5.2600    0.0000 C   0  0  2  0  0  0
   -5.3101    4.1248    0.0000 C   0  0
   -4.8182    2.7069    0.0000 C   0  0
   -5.7969    1.5702    0.0000 C   0  0
   -5.3020    0.1542    0.0000 C   0  0
   -3.8282   -0.1251    0.0000 C   0  0
   -2.8494    1.0115    0.0000 C   0  0
   -3.3443    2.4275    0.0000 C   0  0
   -2.9100    5.5300    0.0000 N   0  0
   -1.9100    4.3700    0.0000 C   0  0
   -2.4239    2.9608    0.0000 O   0  0
   -0.3600    4.6200    0.0000 C   0  0
    0.6200    3.3900    0.0000 S   0  0
    2.1400    3.6000    0.0000 C   0  0
    2.7600    5.0800    0.0000 C   0  0  2  0  0  0
    4.2800    5.2800    0.0000 N   0  0
    4.8600    6.7000    0.0000 C   0  0
    4.0315    7.9504    0.0000 O   0  0
    6.4400    6.6800    0.0000 C   0  0  2  0  0  0
    7.2048    7.9711    0.0000 C   0  0
    6.4701    9.2798    0.0000 C   0  0
    7.2354   10.5709    0.0000 C   0  0
    6.5007   11.8796    0.0000 N   0  0
    7.2659   13.1707    0.0000 C   0  0
    6.5316   14.4787    0.0000 N   0  0
    8.7658   13.1531    0.0000 N   0  0
    7.2100    5.3700    0.0000 N   0  0
    8.7300    5.3700    0.0000 C   0  0
    9.4891    6.6638    0.0000 O   0  0
    1.8665    6.2851    0.0000 C   0  0
    0.3763    6.1137    0.0000 O   0  0
    2.4631    7.6622    0.0000 N   0  0
    1.5695    8.8680    0.0000 C   0  0
    2.1661   10.2452    0.0000 C   0  0
    1.2730   11.4503    0.0000 O   0  0
    3.6563   10.4165    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
 20 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  6
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 42  1  0
 50 45  1  0
 40 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  6
 55 56  1  0
 54 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  6
 61 62  1  0
 62 63  1  0
 62 64  1  0
 60 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  6
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 70  1  0
 68 75  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  6
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 78  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  1  6
 86 87  1  0
 87 88  2  0
 87 89  1  0
 85 90  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
 93 94  1  6
 93 95  1  0
 95 96  1  0
 95 97  1  0
 97 98  2  0
 97 99  1  0
 99100  1  1
100101  1  0
101102  2  0
102103  1  0
103104  2  0
104105  1  0
105106  2  0
106101  1  0
 99107  1  0
107108  1  0
108109  2  0
108110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  2  0
115117  1  0
117118  1  6
118119  1  0
119120  1  0
120121  1  0
121122  1  0
122123  2  0
122124  1  0
117125  1  0
125126  1  0
126  6  1  0
126127  2  0
113128  1  1
128129  2  0
128130  1  0
130131  1  0
131132  1  0
132133  2  0
132134  1  0
M  END
> <name>
CCI_2022

> <id>
33155

> <plate>
HYCPK22151

> <well>
H10

> <supplier_cmpd_name>
BMSpep-57 (hydrochloride)

> <ctcr_id>
14935

> <supplier_cmpd_id>
HY-P3143A

> <smiles>
Cl.CCCC[C@@H]1N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H]7CCCN7C(=O)[C@H](C
C(=O)N)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc8ccccc8)NC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)NCC(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P3143A,"BMSpep-57 (hydrochloride)","BMSpep-57 (hydrochloride)"}

> <pdid>
PD088331

> <targets>
{PD-1/PD-L1}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  7  5  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    3.8993    0.7496    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    6.4000    0.3750    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
M  CHG  2   4  -1   7   1
M  END
> <name>
CCI_2022

> <id>
33156

> <plate>
HYCPK22151

> <well>
C6

> <supplier_cmpd_name>
Sodium dichloroacetate

> <ctcr_id>
11768

> <supplier_cmpd_id>
HY-Y0445A

> <smiles>
C(C(=O)[O-])(Cl)Cl.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium dichloroacetate",2156-56-1,2156561,"sodium 2,2-dichloroacetate","sodium 2,2dichloroacetate","Dichloroacetic acid sodium salt","ACETIC ACID, DICHLORO-, SODIUM SALT","ACETIC ACID, DICHLORO, SOD
IUM SALT",Ceresine,DCA,MFCD00070489,CPC-211,CPC211,"Sodium dichloroacetate (USAN)",UNII-42932X67B5,UNII42932X67B5,NCGC00167845-0,NCGC001678450,T3604,Sodium Dichloroacetate,"Sodium Dichloroacetate"}

> <pdid>

> <targets>
{PDK,Apoptosis,NKCC,PDHK,Reactive Oxygen Species}

> <classes>
{PI3K/Akt/mTOR signaling,Apoptosis,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{517326}

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.0031    2.7742    0.0000 C   0  0
    1.2946    3.5265    0.0000 O   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.4470    5.0031    0.0000 C   0  0
   -2.9153    5.3098    0.0000 C   0  0
   -3.6608    4.0082    0.0000 C   0  0  2  0  0  0
   -2.6532    2.8970    0.0000 C   0  0
   -5.1506    3.8495    0.0000 N   0  0
   -6.0353    5.0618    0.0000 C   0  0
   -5.4275    6.4332    0.0000 O   0  0
   -7.5276    4.9028    0.0000 C   0  0
   -8.8092    5.5179    0.0000 C   0  0
   -8.6472    4.0267    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
M  END
> <name>
CCI_2022

> <id>
33157

> <plate>
HYCPK24641

> <well>
P8

> <supplier_cmpd_name>
KDM5A-IN-1

> <ctcr_id>
15359

> <supplier_cmpd_id>
HY-100014

> <smiles>
CC(C)c1cc([nH]n1)C(=O)N2CC[C@H](C2)NC(=O)C3CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100014,KDM5A-IN-1,KDM5A-IN-1}

> <pdid>
PD103397

> <targets>
{Histone Demethylase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  2  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0  2  0  0  0
    7.7935    3.0231    0.0000 O   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 16  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  9  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
CCI_2022

> <id>
33158

> <plate>
HYCPK24635

> <well>
O17

> <supplier_cmpd_name>
1±-Hydroxy-3-epi-vitamin D3

> <ctcr_id>
16002

> <supplier_cmpd_id>
HY-10003A

> <smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-10003A,"1±-Hydroxy-3-epi-vitamin D3","1±-Hydroxy-3-epi-vitamin D3"}

> <pdid>
PD009493

> <targets>
{Thyroid Hormone Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 N   0  0
   -5.2139   10.4990    0.0000 C   0  0
   -5.2139   11.9990    0.0000 C   0  0
   -3.9149   12.7491    0.0000 C   0  0
   -2.6159   11.9991    0.0000 C   0  0
   -2.6158   10.4991    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  4 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
33159

> <plate>
HYCPK24645

> <well>
O20

> <supplier_cmpd_name>
Enecadin

> <ctcr_id>
15850

> <supplier_cmpd_id>
HY-100119

> <smiles>
Cc1nc(OCCCCCN2CCCCC2)cc(n1)c3ccc(F)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100119,Enecadin,Enecadin}

> <pdid>
PD058290

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 N   0  0
    0.2235   -5.5086    0.0000 S   0  0
   -1.2443   -5.8182    0.0000 O   0  0
   -0.7787   -4.3925    0.0000 O   0  0
    1.2256   -6.6258    0.0000 C   0  0
    0.8963   -8.0761    0.0000 C   0  0
    2.1940   -8.8285    0.0000 C   0  0
    3.3106   -7.8269    0.0000 C   0  0
    4.7772   -8.1415    0.0000 Cl  0  0
    2.7030   -6.4555    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -6.3506   -2.2538    0.0000 C   0  0
   -7.3506   -3.3718    0.0000 C   0  0
   -6.8824   -4.7969    0.0000 C   0  0
   -5.4142   -5.1040    0.0000 C   0  0
   -4.9428   -6.5288    0.0000 C   0  0
   -3.4733   -6.8340    0.0000 N   0  0
   -3.0019   -8.2588    0.0000 C   0  0
   -4.0000   -9.3786    0.0000 O   0  0
   -1.5324   -8.5640    0.0000 C   0  0
   -0.0636   -8.8682    0.0000 C   0  0
   -0.5343   -7.4442    0.0000 C   0  0
   -1.0613   -9.9881    0.0000 O   0  0
   -4.4141   -3.9859    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 14  1  0
  9 20  2  0
 20 21  1  0
 21  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 27 36  2  0
 36 23  1  0
M  END
> <name>
CCI_2022

> <id>
33160

> <plate>
HYCPK24638

> <well>
O18

> <supplier_cmpd_name>
GSK2239633A

> <ctcr_id>
14922

> <supplier_cmpd_id>
HY-100183

> <smiles>
COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)C(C)(C)O)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100183,GSK2239633A,GSK2239633A}

> <pdid>
PD103390

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -0.7536    5.2860    0.0000 N   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6367    3.3928    0.0000 C   0  0
    1.6265    6.5039    0.0000 C   0  0
    3.1036    6.2327    0.0000 C   0  0
    4.0722    7.3780    0.0000 C   0  0
    3.5647    8.7895    0.0000 C   0  0
    4.5334    9.9348    0.0000 F   0  0
    2.0885    9.0557    0.0000 C   0  0
    1.1199    7.9105    0.0000 C   0  0
   -0.3564    8.1763    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
 12 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
33161

> <plate>
HYCPK24637

> <well>
P20

> <supplier_cmpd_name>
DFMTI

> <ctcr_id>
14783

> <supplier_cmpd_id>
HY-100404

> <smiles>
CC(C)N1Cc2cc(ccc2C1=O)c3nnn(c3C)c4ccc(F)cc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MK5435,HY-100404,DFMTI,DFMTI}

> <pdid>
PD049627

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -4.0238   -3.4635    0.0000 C   0  0
   -4.4872   -4.8902    0.0000 C   0  0
   -4.9055   -2.2500    0.0000 C   0  0
   -6.4055   -2.2500    0.0000 C   0  0
   -4.0238   -1.0365    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    1.3026    5.2488    0.0000 C   0  0
    1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 11  1  0
 21 15  1  0
  9 22  1  6
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
33162

> <plate>
HYCPK24644

> <well>
P14

> <supplier_cmpd_name>
Soraprazan

> <ctcr_id>
15742

> <supplier_cmpd_id>
HY-100414

> <smiles>
COCCO[C@H]1[C@H](O)[C@H](Nc2c1ccn3c(C)c(C)nc23)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BYK61359,HY-100414,Soraprazan,Soraprazan}

> <pdid>
PD103166

> <targets>
{Proton Pump}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.5400   -6.9222    0.0000 N   0  0
    2.4278   -5.7132    0.0000 C   0  0
    1.8242   -4.3400    0.0000 O   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.6414   -8.4636    0.0000 C   0  0
    4.2492   -9.8349    0.0000 N   0  0
    5.7408   -9.9941    0.0000 C   0  0
    6.6244   -8.7820    0.0000 N   0  0
    6.0165   -7.4107    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
CCI_2022

> <id>
33163

> <plate>
HYCPK24644

> <well>
P10

> <supplier_cmpd_name>
Eltanexor Z-isomer

> <ctcr_id>
15738

> <supplier_cmpd_id>
HY-100423A

> <smiles>
NC(=O)\C(=C/n1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)\c3cncnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"KPT-8602 (Z-isomer)",HY-100423A,"Eltanexor Z-isomer","Eltanexor Z-isomer"}

> <pdid>
PD078305

> <targets>
{CRM1}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    6.3982    5.2074    0.0000 *   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -4.0195    1.4524    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0  1  0  0  0
   -3.2498    4.2532    0.0000 C   0  0
   -4.7445    4.4807    0.0000 C   0  0
   -5.2747    5.8839    0.0000 C   0  0
   -4.3245    7.0446    0.0000 C   0  0
   -4.8521    8.4497    0.0000 O   0  0
   -3.8998    9.6097    0.0000 C   0  0
   -4.4273   11.0147    0.0000 C   0  0
   -3.5960   12.2479    0.0000 C   0  0
   -4.5338   13.4186    0.0000 O   0  0
   -5.9370   12.8885    0.0000 N   0  0
   -5.8664   11.3902    0.0000 C   0  0
   -7.0321   10.4450    0.0000 C   0  0
   -6.9144    8.9548    0.0000 C   0  0
   -5.5605    8.3091    0.0000 Cl  0  0
   -8.1508    8.1056    0.0000 C   0  0
   -9.5045    8.7518    0.0000 C   0  0
   -9.6217   10.2472    0.0000 C   0  0
   -8.3853   11.0964    0.0000 C   0  0
   -8.5000   12.5920    0.0000 Cl  0  0
   -2.0965   12.3096    0.0000 C   0  0
   -0.8024   11.7315    0.0000 C   0  0
   -1.0051   13.2177    0.0000 C   0  0
   -2.8443    6.8021    0.0000 C   0  0
   -2.3141    5.3989    0.0000 C   0  0
   -0.8337    5.1573    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11  8  1  6
 11 12  1  0
 12 13  1  0
 13 11  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 21 33  1  0
 33 34  1  0
 34 35  1  0
 35 33  1  0
 17 36  1  0
 36 37  2  0
 37 14  1  0
 37 38  1  0
A    1
relative sterochemistry
M  END
> <name>
CCI_2022

> <id>
33164

> <plate>
HYCPK24635

> <well>
P3

> <supplier_cmpd_name>
PX20606 trans (racemate)

> <ctcr_id>
14457

> <supplier_cmpd_id>
HY-100443A

> <smiles>
['relative sterochemistry'].OC(=O)c1ccc(cc1)[C@@H]2C[C@H]2c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PX-102 trans (racemate)",HY-100443A,"PX20606 trans (racemate)","PX20606 trans (racemate)"}

> <pdid>
PD122185

> <targets>
{Autophagy,FXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
   -5.1072    0.0000    0.0000 C   0  0
   -6.0557    1.1393    0.0000 N   0  0
   -7.4417    0.5656    0.0000 C   0  0
   -7.3243   -0.9298    0.0000 C   0  0
   -5.8659   -1.2803    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  7  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
M  END
> <name>
CCI_2022

> <id>
33165

> <plate>
HYCPK24639

> <well>
O22

> <supplier_cmpd_name>
tBID

> <ctcr_id>
15089

> <supplier_cmpd_id>
HY-100464

> <smiles>
Brc1c(Br)c(Br)c2C(=O)N(C(=O)c2c1Br)c3ncc[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100464,tBID,tBID}

> <pdid>
PD103151

> <targets>
{DYRK}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    5.0987   -1.1789    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8557   -0.0704    0.0000 C   0  0  2  0  0  0
   -6.8883    1.0175    0.0000 C   0  0
   -8.3469    0.6672    0.0000 O   0  0
   -8.7727   -0.7711    0.0000 P   0  0  1  0  0  0
   -9.1645   -2.2191    0.0000 O   0  0
   -9.7795    0.3407    0.0000 S   0  5
   -7.7400   -1.8591    0.0000 O   0  0
   -6.2815   -1.5087    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9974   -3.8571    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 12 11  1  1
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  6
 17 20  1  0
 21 20  1  6
 21 14  1  0
 21 22  1  0
 22 12  1  0
 22 23  1  6
M  CHG  2   1   1  19  -1
M  END
> <name>
CCI_2022

> <id>
33166

> <plate>
HYCPK24646

> <well>
G7

> <supplier_cmpd_name>
Rp-cAMPS (sodium salt)

> <ctcr_id>
15935

> <supplier_cmpd_id>
HY-100530D

> <smiles>
[Na+].Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4CO[P@@](=O)([S-])O[C@H]4[C@H]3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100530D,"Rp-cAMPS (sodium salt)","Rp-cAMPS (sodium salt)"}

> <pdid>

> <targets>
{PKA}

> <classes>
{Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.5025    0.7576    0.0000 C   0  0
    7.8033    1.5061    0.0000 C   0  0
    7.8086    3.0062    0.0000 C   0  0
    9.1102    3.7517    0.0000 C   0  0
   10.4067    2.9972    0.0000 C   0  0
   10.4015    1.4972    0.0000 C   0  0
    9.0999    0.7517    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
33167

> <plate>
HYCPK24633

> <well>
K14

> <supplier_cmpd_name>
ER-000444793

> <ctcr_id>
13996

> <supplier_cmpd_id>
HY-100852

> <smiles>
O=C(Nc1ccccc1Cc2ccccc2)C3=CC(=O)Nc4ccccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100852,ER-000444793,ER-000444793}

> <pdid>
PD103096

> <targets>
{Mitochondrial Metabolism}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.4354   -3.9419    0.0000 F   0  0
    4.8815   -2.5100    0.0000 F   0  0
    2.9720   -4.2725    0.0000 C   0  0
    2.5261   -5.7047    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    1.3026    5.2488    0.0000 C   0  0
    1.3002    3.7488    0.0000 C   0  0
    0.0071    7.5016    0.0000 C   0  0
   -0.7391    8.7116    0.0000 C   0  0
    0.7609    8.7069    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15  5  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  3  0
  4 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
M  END
> <name>
CCI_2022

> <id>
33168

> <plate>
HYCPK24635

> <well>
O16

> <supplier_cmpd_name>
EC330

> <ctcr_id>
14436

> <supplier_cmpd_id>
HY-100949

> <smiles>
C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C#C)c5ccc(cc5)C6CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-100949,EC330,EC330}

> <pdid>
PD103043

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    9.9245    6.6461    0.0000 C   0  0
    9.2466    5.9108    0.0000 O   0  0
    7.7822    6.2392    0.0000 C   0  0
    6.7684    5.1336    0.0000 C   0  0
    5.3039    5.4586    0.0000 C   0  0
    4.8535    6.8894    0.0000 C   0  0
    5.8672    7.9950    0.0000 C   0  0
    5.7238    9.4873    0.0000 N   0  0
    7.0995   10.0850    0.0000 N   0  0
    8.0931    8.9613    0.0000 N   0  0
    9.5863    9.1044    0.0000 C   0  0
    7.3316    7.6699    0.0000 C   0  0
    4.2896    4.3523    0.0000 C   0  0  2  0  0  0
    2.8252    4.6810    0.0000 C   0  0
    2.3767    6.1132    0.0000 C   0  0
    0.9131    6.4417    0.0000 O   0  0
    3.3926    7.2168    0.0000 O   0  0
    4.7397    2.9206    0.0000 C   0  0
    6.2033    2.5918    0.0000 C   0  0
    6.6503    1.1600    0.0000 C   0  0
    5.6339    0.0569    0.0000 C   0  0
    6.0810   -1.3749    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0  1  0  0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 S   0  0
   -0.1320   -2.7707    0.0000 O   0  0
    2.2485   -1.6245    0.0000 O   0  0
    3.7233    1.8175    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12  7  2  0
  5 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 25  1  0
 36 37  2  0
 36 38  2  0
 23 39  2  0
 39 18  1  0
M  END
> <name>
CCI_2022

> <id>
33169

> <plate>
HYCPK24643

> <well>
P11

> <supplier_cmpd_name>
KI696 isomer

> <ctcr_id>
15610

> <supplier_cmpd_id>
HY-101140A

> <smiles>
COc1cc(cc2nnn(C)c12)[C@H](CC(=O)O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101140A,"KI696 isomer","KI696 isomer"}

> <pdid>
PD058013

> <targets>
{Keap1-Nrf2}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
    0.0080    7.5003    0.0000 N   0  0
    1.3070    8.2503    0.0000 C   0  0
    1.3070    9.7503    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    3.9050    5.2503    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  7 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 18  1  0
 25 26  2  0
 26  5  1  0
  3 27  1  0
 27 28  1  1
 27 29  1  0
M  END
> <name>
CCI_2022

> <id>
33170

> <plate>
HYCPK24638

> <well>
O10

> <supplier_cmpd_name>
CYC065

> <ctcr_id>
14914

> <supplier_cmpd_id>
HY-101212

> <smiles>
CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c3ncn(C(C)C)c3n1)[C@@H](C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CYC065,HY-101212,Fadraciclib,CYC065}

> <pdid>
PD086729

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 N   0  0
   -3.6769    1.5000    0.0000 C   0  0  2  0  0  0
   -3.6769    0.0000    0.0000 C   0  0  2  0  0  0
   -5.1740    0.1047    0.0000 C   0  0
   -5.7244    1.5019    0.0000 C   0  0
   -7.2087    1.7188    0.0000 C   0  0
   -8.1386    0.5418    0.0000 N   0  0
   -7.5844   -0.8520    0.0000 C   0  0
   -8.5144   -2.0289    0.0000 Cl  0  0
   -6.1002   -1.0689    0.0000 C   0  0
   -5.5455   -2.4626    0.0000 F   0  0
   -2.2503   -0.4635    0.0000 C   0  0  2  0  0  0
   -1.3083   -1.6821    0.0000 C   0  0
    0.1900   -1.6112    0.0000 O   0  0
   -2.1095   -2.9502    0.0000 N   0  0
   -3.5631   -2.5801    0.0000 C   0  0
   -4.8094   -3.4124    0.0000 C   0  0
   -6.1544   -2.7481    0.0000 C   0  0
   -7.4020   -3.5808    0.0000 Cl  0  0
   -6.2516   -1.2513    0.0000 C   0  0
   -5.0039   -0.4187    0.0000 C   0  0
   -3.6603   -1.0833    0.0000 C   0  0
   -4.5173    2.7403    0.0000 C   0  0
   -3.8621    4.0897    0.0000 O   0  0
   -6.0143    2.6335    0.0000 N   0  0
   -6.8561    3.8760    0.0000 C   0  0  2  0  0  0
   -8.3525    3.7713    0.0000 C   0  0
   -9.1914    5.0149    0.0000 C   0  0
   -8.5339    6.3631    0.0000 C   0  0  2  0  0  0
   -7.0375    6.4678    0.0000 O   0  0
   -6.1987    5.2243    0.0000 C   0  0
   -9.3706    7.6090    0.0000 C   0  0
   -8.7112    8.9563    0.0000 O   0  0
  -10.8671    7.5069    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 18 19  1  0
 20 11  1  1
 20  6  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 20  1  0
 30 24  1  0
 10 31  1  6
 31 32  2  0
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  1
 40 41  2  0
 40 42  1  0
M  END
> <name>
CCI_2022

> <id>
33171

> <plate>
HYCPK24645

> <well>
P4

> <supplier_cmpd_name>
Milademetan

> <ctcr_id>
15867

> <supplier_cmpd_id>
HY-101266

> <smiles>
CC1(C)CCC2(CC1)N[C@H]([C@H](c3ccnc(Cl)c3F)[C@]24C(=O)Nc5cc(Cl)ccc45)C(=O)N[C@@H]6CC[C@H](OC6)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DS-3032,HY-101266,Milademetan,Milademetan}

> <pdid>
PD103016

> <targets>
{Apoptosis,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 N   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 N   0  0
    2.6108    5.9949    0.0000 N   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.6177   -1.4570    0.0000 C   0  0
   -5.8657   -2.7548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  END
> <name>
CCI_2022

> <id>
33172

> <plate>
HYCPK24635

> <well>
P4

> <supplier_cmpd_name>
Iclaprim

> <ctcr_id>
14458

> <supplier_cmpd_id>
HY-101479

> <smiles>
COc1cc(Cc2cnc(N)nc2N)c3C=CC(Oc3c1OC)C4CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AR-100,HY-101479,Iclaprim,Iclaprim}

> <pdid>
PD004162

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 55  0  0  1  0            999 V2000
  -10.9257   -5.2408    0.0000 C   0  0
   -9.4473   -5.4949    0.0000 C   0  0
   -8.4869   -4.3416    0.0000 O   0  0
   -7.0078   -4.5958    0.0000 C   0  0
   -6.0473   -3.4425    0.0000 C   0  0
   -4.5682   -3.6967    0.0000 N   0  0
   -3.6078   -2.5434    0.0000 C   0  0
   -4.1265   -1.1360    0.0000 O   0  0
   -2.1286   -2.7976    0.0000 C   0  0
   -1.1682   -1.6443    0.0000 C   0  0
   -1.6858   -0.2356    0.0000 C   0  0
   -0.7351    0.9440    0.0000 C   0  0  1  0  0  0
   -0.7104   -0.6255    0.0000 O   0  0
    0.7029   -1.1280    0.0000 C   0  0
    2.1593   -1.4872    0.0000 C   0  0
   -0.3718   -2.1745    0.0000 C   0  0
    1.7128    0.0736    0.0000 C   0  0  2  0  0  0
    1.2103   -1.3398    0.0000 C   0  0
   -0.2649   -1.6112    0.0000 C   0  0  1  0  0  0
   -0.6283    0.2326    0.0000 C   0  0
    2.2231    0.7722    0.0000 C   0  0
    3.3650    1.7449    0.0000 C   0  0
    4.7783    1.2424    0.0000 O   0  0
    3.0936    3.2202    0.0000 C   0  0
    4.2354    4.1929    0.0000 C   0  0
    5.6488    3.6903    0.0000 O   0  0
    3.9640    5.6681    0.0000 C   0  0
    5.1045    6.6437    0.0000 C   0  0
    4.8308    8.1193    0.0000 C   0  0
    5.9713    9.0949    0.0000 C   0  0
    7.3855    8.5948    0.0000 C   0  0
    5.6976   10.5706    0.0000 C   0  0
    6.8381   11.5461    0.0000 C   0  0
    6.5644   13.0218    0.0000 C   0  0
    7.7049   13.9974    0.0000 C   0  0
    7.4313   15.4722    0.0000 C   0  0
    9.1191   13.4973    0.0000 C   0  0
    2.5507    6.1706    0.0000 C   0  0
    2.2792    7.6459    0.0000 O   0  0
    1.4088    5.1979    0.0000 C   0  0
   -0.0042    5.7037    0.0000 C   0  0
   -0.2737    7.1801    0.0000 C   0  0
   -1.6868    7.6858    0.0000 C   0  0
   -1.9561    9.1614    0.0000 C   0  0
   -2.8304    6.7151    0.0000 C   0  0
    1.6803    3.7227    0.0000 C   0  0
    0.5384    2.7500    0.0000 O   0  0
    0.7402    1.2154    0.0000 C   0  0  2  0  0  0
   -1.2376   -0.4693    0.0000 C   0  0
   -2.7129   -0.7408    0.0000 O   0  0
   -1.6099   -4.2051    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  1
 19 18  1  6
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 27 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 40 46  2  0
 46 24  1  0
 46 47  1  0
 48 47  1  6
 48 12  1  0
 48 17  1  0
 48 21  1  0
 19 49  1  0
 49 12  1  0
 49 50  2  0
  9 51  1  0
M  END
> <name>
CCI_2022

> <id>
33173

> <plate>
HYCPK24642

> <well>
O22

> <supplier_cmpd_name>
GNA002

> <ctcr_id>
15489

> <supplier_cmpd_id>
HY-101508

> <smiles>
CCOCCNC(=O)\C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c(C\C=C(/C)\CCC=C(C)C)c(O)c(CC=C(C)C)c5O[C@@]134)C2=O)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101508,GNA002,GNA002}

> <pdid>

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 44 50  0  0  1  0            999 V2000
   -0.9050   -7.0962    0.0000 C   0  0
   -0.0535   -5.8613    0.0000 C   0  0
   -0.6956   -4.5076    0.0000 N   0  0
   -2.1751   -4.7551    0.0000 C   0  0  2  0  0  0
   -2.8676   -3.4245    0.0000 C   0  0  2  0  0  0
   -4.3555   -3.2285    0.0000 C   0  0
   -4.8375   -1.8065    0.0000 C   0  0
   -6.3094   -1.5172    0.0000 C   0  0
   -7.2958   -2.6472    0.0000 C   0  0
   -6.8105   -4.0665    0.0000 C   0  0
   -7.7970   -5.1965    0.0000 Cl  0  0
   -5.3387   -4.3558    0.0000 C   0  0
   -4.8529   -5.7750    0.0000 F   0  0
   -1.8271   -2.2894    0.0000 C   0  0  1  0  0  0
   -0.3717   -1.9265    0.0000 C   0  0
    0.7774   -2.8907    0.0000 O   0  0
   -0.2670   -0.4302    0.0000 N   0  0
   -1.6572    0.1312    0.0000 C   0  0
   -2.1702    1.5407    0.0000 C   0  0
   -3.6474    1.8012    0.0000 C   0  0
   -4.1604    3.2107    0.0000 Cl  0  0
   -4.6116    0.6521    0.0000 C   0  0
   -4.0986   -0.7574    0.0000 C   0  0
   -2.6213   -1.0179    0.0000 C   0  0
   -0.4738   -3.0241    0.0000 C   0  0
    0.4696   -1.7990    0.0000 C   0  0
    1.9645   -1.9232    0.0000 C   0  0
    2.6043   -3.2799    0.0000 C   0  0
    1.7493   -4.5124    0.0000 C   0  0
    0.2544   -4.3881    0.0000 C   0  0
   -2.8409   -6.0973    0.0000 C   0  0
   -4.3379   -6.1914    0.0000 O   0  0
   -2.0108   -7.3476    0.0000 N   0  0
   -2.6778   -8.6921    0.0000 C   0  0
   -1.3176   -9.2824    0.0000 C   0  0
   -2.5609   -9.9900    0.0000 C   0  0
   -3.7442   -9.4313    0.0000 C   0  0
   -4.3215   -7.8882    0.0000 C   0  0
   -3.1111   -7.1128    0.0000 C   0  0
   -4.9632  -10.4524    0.0000 C   0  0
   -3.8737  -10.0167    0.0000 C   0  0
   -3.0512   -8.1053    0.0000 C   0  0
   -1.5524   -8.0451    0.0000 O   0  0
   -3.8523   -6.8372    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 24 18  1  0
 14 25  1  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
  4 31  1  1
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  0
 40 41  1  0
 41 34  1  0
 37 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <name>
CCI_2022

> <id>
33174

> <plate>
HYCPK24645

> <well>
O22

> <supplier_cmpd_name>
APG-115

> <ctcr_id>
15851

> <supplier_cmpd_id>
HY-101518

> <smiles>
CCN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]3(C(=O)Nc4cc(Cl)ccc34)C15CCCCC5)C(=O)NC67CCC(CC6)(CC7)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APG-115,AA-115,HY-101518,Alrizomadlin,APG-115}

> <pdid>

> <targets>
{Apoptosis,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  1  0            999 V2000
   -1.6335   -2.1645    0.0000 C   0  0
   -1.3357   -0.6944    0.0000 O   0  0
    0.0810   -0.2181    0.0000 C   0  0  1  0  0  0
    1.3904   -0.8273    0.0000 C   0  0
    1.7476   -2.2262    0.0000 C   0  0
    3.2017   -2.3454    0.0000 C   0  0
    4.2865   -3.2940    0.0000 C   0  0  2  0  0  0
    4.2699   -4.7939    0.0000 C   0  0
    5.4390   -2.3305    0.0000 C   0  0  1  0  0  0
    5.0747   -0.8754    0.0000 C   0  0
    6.8639   -2.6280    0.0000 S   0  0
    5.8437   -3.7275    0.0000 O   0  0
    8.3402   -2.8937    0.0000 O   0  0
    7.8594   -1.4932    0.0000 N   0  0
    7.4657    0.0095    0.0000 C   0  0
    8.5818    1.0117    0.0000 O   0  0
    6.0149    0.5619    0.0000 C   0  0
    4.6929   -0.1825    0.0000 C   0  0
    3.3623    0.5098    0.0000 C   0  0
    3.2965    2.0084    0.0000 C   0  0
    3.0550    0.0856    0.0000 O   0  0
    1.5710    0.3037    0.0000 C   0  0
    0.8162    1.5999    0.0000 C   0  0  1  0  0  0
   -0.6036    2.2195    0.0000 C   0  0
   -1.7669   -0.1058    0.0000 C   0  0
   -3.0193   -0.9328    0.0000 C   0  0
   -0.4254   -0.7769    0.0000 C   0  0
   -0.3364   -2.2751    0.0000 C   0  0
   -1.5888   -3.1021    0.0000 C   0  0
   -1.4991   -4.5995    0.0000 Cl  0  0
   -2.9303   -2.4310    0.0000 C   0  0
   -1.8560    1.3924    0.0000 C   0  0
    0.8270    0.0501    0.0000 C   0  0
    1.3590    2.9982    0.0000 C   0  0
    3.1509    2.2590    0.0000 N   0  0
    1.8839    3.1667    0.0000 C   0  0
    0.5204    2.5037    0.0000 C   0  0  2  0  0  0
   -0.9662    2.2530    0.0000 C   0  0
   -0.6942    0.7779    0.0000 C   0  0
    0.7835    1.0814    0.0000 C   0  0  1  0  0  0
    4.5273    2.8936    0.0000 C   0  0
    5.8692    2.1051    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 23  1  0
 33 27  1  0
 23 34  1  0
 34 35  1  0
 35 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 40 39  1  1
 40  3  1  0
 40 37  1  0
 35 41  1  0
 41 20  1  0
 41 42  2  0
 42 17  1  0
M  END
> <name>
CCI_2022

> <id>
33175

> <plate>
HYCPK24640

> <well>
P14

> <supplier_cmpd_name>
AMG-176

> <ctcr_id>
15252

> <supplier_cmpd_id>
HY-101565

> <smiles>
CO[C@H]1\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CC[C@@H]16)c3c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMG-176,HY-101565,Tapotoclax,AMG-176}

> <pdid>
PD102912

> <targets>
{Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    6.3990    0.2250    0.0000 Cl  0  0
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 C   0  0
   -7.8033   -1.5062    0.0000 N   0  0
   -7.9464   -2.9865    0.0000 C   0  0
   -9.4147   -3.2933    0.0000 C   0  0
  -10.1601   -1.9916    0.0000 C   0  0
   -9.1526   -0.8804    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
M  END
> <name>
CCI_2022

> <id>
33176

> <plate>
HYCPK24637

> <well>
P16

> <supplier_cmpd_name>
ZT 52656A hydrochloride

> <ctcr_id>
14779

> <supplier_cmpd_id>
HY-101582

> <smiles>
Cl.FC(F)(F)c1ccc(CC(=O)N2CCCCC2CN3CCCC3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101582,"ZT 52656A hydrochloride","ZT 52656A hydrochloride"}

> <pdid>
PD076056

> <targets>
{Opioid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6160    7.4949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1985    2.9859    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
   -4.3452   -0.0184    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 16  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
CCI_2022

> <id>
33177

> <plate>
HYCPK24645

> <well>
P6

> <supplier_cmpd_name>
TyK2-IN-2

> <ctcr_id>
15869

> <supplier_cmpd_id>
HY-101762

> <smiles>
CNc1cc(Nc2cc(C)cc(C)c2)nn3c(cnc13)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101762,TyK2-IN-2,TyK2-IN-2}

> <pdid>
PD102812

> <targets>
{JAK,Phosphodiesterase (PDE)}

> <classes>
{Epigenetics,JAK/STAT Signaling,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
    1.3138   -5.2631    0.0000 C   0  0
    2.6181   -6.0039    0.0000 O   0  0
    3.9130   -5.2451    0.0000 C   0  0
    5.2153   -5.9894    0.0000 C   0  0
    6.5110   -5.2337    0.0000 C   0  0
    6.5045   -3.7337    0.0000 C   0  0
    5.2022   -2.9894    0.0000 C   0  0
    3.9063   -3.7450    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0  2  0  0  0
    1.3071   -3.7533    0.0000 C   0  0
    0.0044   -3.0080    0.0000 N   0  0
   -1.2901   -3.7658    0.0000 C   0  0
   -1.2811   -5.2658    0.0000 O   0  0
   -2.5936   -3.0236    0.0000 N   0  0
   -2.6026   -1.5237    0.0000 C   0  0
   -3.9062   -0.7815    0.0000 O   0  0
   -1.3081   -0.7659    0.0000 C   0  0
   -1.0055    0.7025    0.0000 C   0  0
   -2.0160    1.8110    0.0000 C   0  0
    0.4853    0.8682    0.0000 C   0  0
    1.1036   -0.4984    0.0000 S   0  0
   -0.0046   -1.5080    0.0000 C   0  0
    1.2279    2.1724    0.0000 C   0  0
    0.7071    3.5604    0.0000 O   0  0
    1.8914    4.4810    0.0000 C   0  0
    3.1328    3.6391    0.0000 C   0  0
    2.7158    2.1982    0.0000 N   0  0
   -3.8888   -3.7819    0.0000 C   0  0
   -5.1921   -3.0393    0.0000 C   0  0
   -5.1837   -4.5390    0.0000 C   0  0
   -3.8808   -5.2827    0.0000 C   0  0
   -5.1753   -6.0405    0.0000 O   0  0
   -2.5775   -6.0252    0.0000 N   0  0
    2.6003   -1.4977    0.0000 O   0  0
    3.8976   -0.7430    0.0000 C   0  0
    3.8957    0.7570    0.0000 C   0  0
    5.1938    1.5087    0.0000 C   0  0
    6.4938    0.7604    0.0000 O   0  0
    6.4958   -0.7396    0.0000 C   0  0
    5.1977   -1.4913    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 11  1  0
 22 17  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  2  0
 14 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
M  END
> <name>
CCI_2022

> <id>
33178

> <plate>
HYCPK24633

> <well>
O13

> <supplier_cmpd_name>
ND-646

> <ctcr_id>
14027

> <supplier_cmpd_id>
HY-101842

> <smiles>
COc1ccccc1[C@H](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(=O)N)OC5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101842,ND-646,ND-646}

> <pdid>
PD102700

> <targets>
{Acetyl-CoA Carboxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    3.8919   -5.2525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0  2  0  0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7904    6.0072    0.0000 F   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 N   0  0
    7.7912    3.0068    0.0000 C   0  0
    9.0915    3.7547    0.0000 C   0  0
    9.0939    5.2547    0.0000 F   0  0
   10.3894    3.0027    0.0000 C   0  0
   10.3870    1.5027    0.0000 C   0  0
    9.0868    0.7547    0.0000 C   0  0
    7.7889    1.5067    0.0000 C   0  0
    6.4888    0.7587    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8901   -0.3724    0.0000 O   0  0
   14.1893    0.3772    0.0000 P   0  0
   15.4886   -0.3724    0.0000 O   0  0
   14.1893    1.8772    0.0000 O   0  0
   14.1893   -1.1228    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  8  9  1  1
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 11 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 10  1  0
 37 32  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
M  END
> <name>
CCI_2022

> <id>
33179

> <plate>
HYCPK24645

> <well>
P8

> <supplier_cmpd_name>
INCB053914 (phosphate)

> <ctcr_id>
15871

> <supplier_cmpd_id>
HY-101870B

> <smiles>
C[C@H]1CN(C[C@@H](N)[C@@H]1O)c2c(NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F)cnc5[C@H](O)CCc25.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"INCB053914 (phosphate)",HY-101870B,"Uzansertib (phosphate)","INCB053914 (phosphate)"}

> <pdid>
PD039578

> <targets>
{Pim}

> <classes>
{JAK/STAT Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.3033   -3.3035    0.0000 Na  0  0
    0.0032   -2.5554    0.0000 O   0  0
    0.0000   -1.0607    0.0000 C   0  0
    1.0607    0.0000    0.0000 C   0  0
    0.0000    1.0607    0.0000 C   0  0
    0.0000    2.5607    0.0000 O   0  0
   -1.0607    0.0000    0.0000 C   0  0
   -2.5607    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  3  1  0
  7  8  2  0
M  END
> <name>
CCI_2022

> <id>
33180

> <plate>
HYCPK24635

> <well>
O22

> <supplier_cmpd_name>
Moniliformin (sodium salt)

> <ctcr_id>
14441

> <supplier_cmpd_id>
HY-101905

> <smiles>
[Na]OC1=CC(=O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-101905,"Moniliformin (sodium salt)","Moniliformin (sodium salt)"}

> <pdid>

> <targets>
{Antibiotic,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
   -4.3059  -13.2454    0.0000 C   0  0
   -3.0221  -12.4695    0.0000 O   0  0
   -1.7094  -13.1915    0.0000 C   0  0  2  0  0  0
   -0.3596  -12.5671    0.0000 C   0  0  2  0  0  0
   -0.0893  -11.0908    0.0000 O   0  0
   -1.2321  -10.1179    0.0000 P   0  0
   -2.6451  -10.6212    0.0000 O   0  0
   -1.5029  -11.5932    0.0000 S   0  0
   -0.9618   -8.6416    0.0000 O   0  0
   -2.1046   -7.6686    0.0000 C   0  0
   -1.8348   -6.1949    0.0000 C   0  0  1  0  0  0
   -0.4810   -5.5489    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  2  0  0  0
   -4.3546   -5.3029    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.6771  -13.6335    0.0000 C   0  0  1  0  0  0
    2.1604  -13.4232    0.0000 C   0  0
    2.7215  -12.0321    0.0000 O   0  0
   -0.0385  -14.9518    0.0000 O   0  0
   -1.5134  -14.6787    0.0000 C   0  0  1  0  0  0
   -2.6019  -15.7119    0.0000 N   0  0
   -2.1377  -17.1401    0.0000 C   0  0
   -3.1448  -18.2517    0.0000 C   0  0
   -4.6111  -17.9353    0.0000 C   0  0
   -5.6182  -19.0469    0.0000 O   0  0
   -5.0702  -16.5073    0.0000 N   0  0
   -4.0631  -15.3957    0.0000 C   0  0
   -4.5218  -13.9675    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  1
 13 17  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 26 20  1  0
  4 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31  3  1  0
 31 32  1  1
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 32  1  0
 38 39  2  0
M  END
> <name>
CCI_2022

> <id>
33181

> <plate>
HYCPK24635

> <well>
O18

> <supplier_cmpd_name>
Inarigivir

> <ctcr_id>
14437

> <supplier_cmpd_id>
HY-101954

> <smiles>
CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@H](C[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](CO)O[C@H]1N5C=CC(=O)NC5=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ORI-9020,SB-9000,HY-101954,Inarigivir,Inarigivir}

> <pdid>
PD102958

> <targets>
{HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0238    7.8689    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
  9 12  1  0
 12  5  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
CCI_2022

> <id>
33182

> <plate>
HYCPK24645

> <well>
P5

> <supplier_cmpd_name>
Pseudothymidine

> <ctcr_id>
15868

> <supplier_cmpd_id>
HY-101969

> <smiles>
CN1C=C([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Methyl-2'-Deoxypseudouridin,HY-101969,Pseudothymidine,Pseudothymidine}

> <pdid>

> <targets>
{HIV,Nucleoside Antimetabolite/Analog}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    9.0472   -1.8301    0.0000 C   0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.5517   -0.8722    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.3382   -2.9741    0.0000 N   0  0
    6.8054   -3.2859    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2234   -6.6267    0.0000 C   0  0
    0.7552   -8.0517    0.0000 C   0  0
   -0.7130   -8.3588    0.0000 C   0  0
   -1.7130   -7.2408    0.0000 C   0  0
   -1.2448   -5.8157    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 11 25  1  0
M  END
> <name>
CCI_2022

> <id>
33183

> <plate>
HYCPK24638

> <well>
O22

> <supplier_cmpd_name>
TLR7 agonist 2

> <ctcr_id>
12763

> <supplier_cmpd_id>
HY-103039

> <smiles>
CC1=CC(=NO1)COC2=NC(=NC3=C2N(C=C3)CC4=CC=CC=N4)N

> <pd_targets>
{TLR7}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade","MyD88 dependent cascade initiated on endosome","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LR7AGONIST,TLR7-agonist-1,TLR7agonist1,TLR7-IN-1,TLR7IN1,1642857-69-9,1642857699,"TLR7 agonist 2",CHEMBL4103847,SCHEMBL16386579,BCP20863,EX-A1655,EXA1655,BDBM50249652,HY-103039,HY103039,CS-0023485,CS
0023485,T4258}

> <pdid>
PD086843

> <targets>
{TLR7,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{86346192}

$$$$
CCI_2022
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
    2.0850  -13.9605    0.0000 C   0  0
    2.6971  -12.5911    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7533   -0.1515    0.0000 C   0  0
    5.1808    0.3091    0.0000 C   0  0
    3.4389   -1.6182    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7527   -0.1510    0.0000 O   0  0
   -2.9539    2.3210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 12  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <name>
CCI_2022

> <id>
33184

> <plate>
HYCPK24635

> <well>
H8

> <supplier_cmpd_name>
Reutericyclin

> <ctcr_id>
14352

> <supplier_cmpd_id>
HY-103249

> <smiles>
CCCCCCC\C=C\C(=O)N1[C@H](CC(C)C)C(=O)C(=C1O)C(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Reutericycline,HY-103249,Reutericyclin,Reutericyclin}

> <pdid>
PD156772

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   -6.7801  -14.7419    0.0000 C   0  0
   -5.3133  -15.0561    0.0000 C   0  0
   -4.8525  -16.4836    0.0000 C   0  0
   -4.3066  -13.9430    0.0000 C   0  0
   -2.8394  -14.2551    0.0000 C   0  0
   -1.8356  -13.1405    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 N   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -3.2299   -8.8602    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6933   -6.3162    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.7084   -8.3623    0.0000 C   0  0
    1.7120   -7.2474    0.0000 C   0  0
    3.1793   -7.5590    0.0000 C   0  0
    3.6431   -8.9855    0.0000 C   0  0
    2.6396  -10.1004    0.0000 C   0  0
    1.1723   -9.7888    0.0000 C   0  0
   -3.7660  -11.4018    0.0000 C   0  0
   -4.7699  -12.5163    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 25 20  1  0
 11 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  7 32  1  0
 32 33  2  0
 33  4  1  0
M  END
> <name>
CCI_2022

> <id>
33185

> <plate>
HYCPK24644

> <well>
P5

> <supplier_cmpd_name>
PG01

> <ctcr_id>
15748

> <supplier_cmpd_id>
HY-103369

> <smiles>
CC(C)c1ccc(NC(=O)C(N(C)C(=O)Cc2c[nH]c3ccccc23)c4ccccc4)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103369,PG01,PG01}

> <pdid>
PD040543

> <targets>
{CFTR}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
   -2.2993  -11.7122    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 N   0  0
   -1.7622   -9.1698    0.0000 C   0  0  2  0  0  0
   -3.2313   -8.8631    0.0000 C   0  0
   -4.2323   -9.9814    0.0000 C   0  0
   -5.7011   -9.6770    0.0000 C   0  0
   -6.6992  -10.7967    0.0000 C   0  0
   -6.2285  -12.2210    0.0000 C   0  0
   -4.7597  -12.5255    0.0000 C   0  0
   -3.7616  -11.4057    0.0000 C   0  0
   -7.2271  -13.3413    0.0000 C   0  0
   -8.6964  -13.0392    0.0000 C   0  0
   -9.6927  -14.1605    0.0000 C   0  0
   -9.2198  -15.5840    0.0000 C   0  0
   -7.7505  -15.8862    0.0000 C   0  0
   -6.7542  -14.7648    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2457   -5.8153    0.0000 C   0  0
    2.2461   -4.6976    0.0000 O   0  0
    1.7140   -7.2404    0.0000 O   0  0
    0.1716  -10.9077    0.0000 C   0  0
    1.1743   -9.7921    0.0000 O   0  0
    0.6371  -12.3345    0.0000 C   0  0
    2.1041  -12.6477    0.0000 C   0  0
    2.5665  -14.0746    0.0000 C   0  0
    4.0335  -14.3876    0.0000 C   0  0
    1.5619  -15.1885    0.0000 C   0  0
    0.0950  -14.8755    0.0000 C   0  0
   -0.9096  -15.9894    0.0000 C   0  0
   -0.3674  -13.4485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
 20 31  1  0
 31 32  2  0
 31 33  1  0
  2 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 36  1  0
M  END
> <name>
CCI_2022

> <id>
33186

> <plate>
HYCPK24639

> <well>
P12

> <supplier_cmpd_name>
IRL 2500

> <ctcr_id>
15093

> <supplier_cmpd_id>
HY-103460

> <smiles>
CN([C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C(=O)c5cc(C)cc(C)c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-103460,"IRL 2500","IRL 2500"}

> <pdid>
PD021791

> <targets>
{Endothelin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7879   -3.6507    0.0000 C   0  0
    8.3435   -2.2630    0.0000 C   0  0
    9.8283   -2.0504    0.0000 C   0  0
   10.7548   -3.2301    0.0000 C   0  0
   10.1964   -4.6223    0.0000 N   0  0
    8.7116   -4.8348    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  8  7  1  6
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
CCI_2022

> <id>
33187

> <plate>
HYCPK24633

> <well>
O12

> <supplier_cmpd_name>
Abiraterone metabolite 1

> <ctcr_id>
14026

> <supplier_cmpd_id>
HY-103687

> <smiles>
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3²-OH-5±-Abi,HY-103687,"Abiraterone metabolite 1","Abiraterone metabolite 1"}

> <pdid>
PD102745

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 F   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -2.6039    2.9994    0.0000 C   0  0
   -3.9032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -3.9003    0.7504    0.0000 C   0  0
   -2.6024    1.5025    0.0000 F   0  0
   -5.2005    1.4983    0.0000 C   0  0
   -6.4983    0.7463    0.0000 C   0  0
   -6.4959   -0.7537    0.0000 C   0  0
   -5.1957   -1.5017    0.0000 C   0  0
   -5.1934   -3.0017    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25  9  1  0
 25 19  2  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
M  END
> <name>
CCI_2022

> <id>
33188

> <plate>
HYCPK24644

> <well>
P9

> <supplier_cmpd_name>
Dilmapimod

> <ctcr_id>
15752

> <supplier_cmpd_id>
HY-10404

> <smiles>
Cc1cc(F)ccc1c2nc(NC(CO)CO)nc3N(C(=O)C=Cc23)c4c(F)cccc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SB-681323,"GW 681323",HY-10404,Dilmapimod,Dilmapimod}

> <pdid>
PD048615

> <targets>
{Autophagy,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
  -12.0229   -6.1561    0.0000 C   0  0
  -11.5542   -4.7312    0.0000 C   0  0
  -10.0853   -4.4235    0.0000 C   0  0
   -9.0824   -5.5400    0.0000 C   0  0
   -7.6146   -5.2308    0.0000 C   0  0
   -9.6164   -2.9978    0.0000 C   0  0
   -8.1475   -2.6900    0.0000 O   0  0
   -7.6786   -1.2643    0.0000 C   0  0
   -8.6786   -0.1464    0.0000 O   0  0
   -6.2096   -0.9566    0.0000 C   0  0  2  0  0  0
   -5.2096   -2.0746    0.0000 C   0  0
   -5.7408    0.4691    0.0000 N   0  0
   -4.2718    0.7768    0.0000 P   0  0  2  0  0  0
   -5.2735    1.8933    0.0000 O   0  0
   -3.2689   -0.3397    0.0000 O   0  0
   -3.7335   -1.7668    0.0000 C   0  0
   -2.7323   -2.8815    0.0000 C   0  0  1  0  0  0
   -1.2407   -2.7234    0.0000 O   0  0
   -0.6915   -4.0801    0.0000 C   0  0  2  0  0  0
   -0.2251   -5.5066    0.0000 C   0  0
    0.2410   -6.9323    0.0000 N   0  0
   -1.7433   -5.0979    0.0000 C   0  0  2  0  0  0
   -1.5591   -6.5865    0.0000 O   0  0
   -3.0430   -4.3490    0.0000 C   0  0  2  0  0  0
   -4.4128   -4.9602    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.8071    2.2039    0.0000 O   0  0
   -4.8100    3.3205    0.0000 C   0  0
   -4.3476    4.7475    0.0000 C   0  0
   -5.3522    5.8614    0.0000 C   0  0
   -6.8192    5.5484    0.0000 C   0  0
   -7.2816    4.1215    0.0000 C   0  0
   -6.2770    3.0075    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 13 12  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  3  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 17  1  0
 24 25  1  6
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 26  1  0
 35 29  1  0
 13 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
> <name>
CCI_2022

> <id>
33189

> <plate>
HYCPK24645

> <well>
P7

> <supplier_cmpd_name>
Remdesivir

> <ctcr_id>
15870

> <supplier_cmpd_id>
HY-104077

> <smiles>
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c2ccc3c(N)ncnn23)Oc4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GS-5734,HY-104077,Remdesivir,Remdesivir}

> <pdid>
PD102713

> <targets>
{DNA/RNA Synthesis,SARS-CoV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 Cl  0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  END
> <name>
CCI_2022

> <id>
33190

> <plate>
HYCPK24639

> <well>
N17

> <supplier_cmpd_name>
Adenosine A1 receptor activator T62

> <ctcr_id>
15076

> <supplier_cmpd_id>
HY-106199

> <smiles>
Nc1sc2CCCCc2c1C(=O)c3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106199,"Adenosine A1 receptor activator T62","Adenosine A1 receptor activator T62"}

> <pdid>
PD039412

> <targets>
{Adenosine Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    6.4000    0.3750    0.0000 *   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 F   0  0
    3.8989   -0.7502    0.0000 F   0  0
    2.6000   -1.5000    0.0000 F   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
A    1
XPLPDCCRQKTCSCRLYELLHGAGNHAAGILTL  cyclic (6-12),(7-14)-bis(disulfide)
M  END
> <name>
CCI_2022

> <id>
33191

> <plate>
HYCPK24637

> <well>
P14

> <supplier_cmpd_name>
Orexin A (human, rat, mouse) (TFA)

> <ctcr_id>
14777

> <supplier_cmpd_id>
HY-106224A

> <smiles>
['XPLPDCCRQKTCSCRLYELLHGAGNHAAGILTL  cyclic (6-12),(7-14)-bis(disulfide)'].OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-106224A,"Orexin A (human, rat, mouse) (TFA)","Orexin A (human, rat, mouse) (TFA)"}

> <pdid>

> <targets>
{Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0  2  0  0  0
  -10.3906   -1.5204    0.0000 C   0  0
  -11.6919   -0.7726    0.0000 N   0  0
  -12.9906   -1.5249    0.0000 C   0  0
  -14.2923   -0.7794    0.0000 N   0  0
  -15.5888   -1.5339    0.0000 C   0  0
  -15.5836   -3.0338    0.0000 C   0  0
  -14.2820   -3.7794    0.0000 C   0  0
  -12.9855   -3.0249    0.0000 N   0  0
   -7.7903   -1.5136    0.0000 C   0  0  2  0  0  0
   -7.7851   -3.0136    0.0000 F   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  1  1
 22 24  1  0
 24 10  1  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
M  END
> <name>
CCI_2022

> <id>
33192

> <plate>
HYCPK24641

> <well>
P9

> <supplier_cmpd_name>
Rislenemdaz

> <ctcr_id>
15360

> <supplier_cmpd_id>
HY-106441A

> <smiles>
Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MK-0657,CERC-301,HY-106441A,Rislenemdaz,Rislenemdaz}

> <pdid>
PD058707

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  5
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  14   1  16  -1
M  END
> <name>
CCI_2022

> <id>
33193

> <plate>
HYCPK24640

> <well>
H19

> <supplier_cmpd_name>
Nitecapone

> <ctcr_id>
15183

> <supplier_cmpd_id>
HY-106842

> <smiles>
CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+](=O)[O-])C(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OR-462,HY-106842,Nitecapone,Nitecapone}

> <pdid>
PD017469

> <targets>
{COMT}

> <classes>
{Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5355  -12.2216    0.0000 C   0  0
    1.7882  -10.9210    0.0000 N   0  0
    0.2882  -10.9183    0.0000 C   0  0
    2.5405   -9.6223    0.0000 C   0  0
    1.7928   -8.3210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 N   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
 21 12  1  0
 21 22  1  0
 22 10  1  0
M  END
> <name>
CCI_2022

> <id>
33194

> <plate>
HYCPK24636

> <well>
P4

> <supplier_cmpd_name>
RIG-1 modulator 1

> <ctcr_id>
14616

> <supplier_cmpd_id>
HY-107902

> <smiles>
CN(C)CCNC(=O)Nc1nc2ccc3sc(C)nc3c2s1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-107902,"RIG-1 modulator 1","RIG-1 modulator 1"}

> <pdid>
PD102536

> <targets>
{HBV,HCV,HIV,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    4.0524   -4.4217    0.0000 F   0  0
    2.5524   -4.4208    0.0000 C   0  0
    1.8019   -5.7196    0.0000 F   0  0
    3.3017   -5.7202    0.0000 F   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
    4.8106   -0.3673    0.0000 C   0  0
    5.2524   -1.8007    0.0000 C   0  0  1  0  0  0
    6.3298   -2.8308    0.0000 C   0  0
    7.4137   -3.8677    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 Cl  0  0
   -6.1025   -2.4237    0.0000 C   0  0
   -5.2174   -3.6347    0.0000 F   0  0
   -7.5938   -2.5852    0.0000 F   0  0
   -6.7085   -3.7958    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9  7  1  0
  9 10  1  1
 10 11  3  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 16 28  1  0
 28 29  2  3
 29 12  1  0
 29 30  1  0
 30  5  1  0
M  END
> <name>
CCI_2022

> <id>
33195

> <plate>
HYCPK24641

> <well>
P11

> <supplier_cmpd_name>
GNE-0723

> <ctcr_id>
15354

> <supplier_cmpd_id>
HY-108337

> <smiles>
FC(F)(F)C1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3S1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-108337,GNE-0723,GNE-0723}

> <pdid>
PD127595

> <targets>
{iGluR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0071   -7.5009    0.0000 F   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 Br  0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18  6  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 16 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
M  END
> <name>
CCI_2022

> <id>
33196

> <plate>
HYCPK24636

> <well>
P12

> <supplier_cmpd_name>
Morphothiadin

> <ctcr_id>
14608

> <supplier_cmpd_id>
HY-108917

> <smiles>
CCOC(=O)C1=C(CN2CCOCC2)NC(=NC1c3ccc(F)cc3Br)c4nccs4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GLS4,HY-108917,Morphothiadin,Morphothiadin}

> <pdid>
PD102508

> <targets>
{HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    4.0960  -13.6630    0.0000 C   0  0
    3.4487  -12.3098    0.0000 C   0  0
    4.2965  -11.0714    0.0000 C   0  0
    3.6488   -9.7176    0.0000 C   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0235    7.8697    0.0000 O   0  0
   -1.9051    9.0843    0.0000 C   0  0
   -3.3969    8.9278    0.0000 O   0  0
   -1.2948   10.4555    0.0000 C   0  0  1  0  0  0
    0.1970   10.6120    0.0000 N   0  0
   -2.1764   11.6701    0.0000 C   0  0
   -1.5665   13.0405    0.0000 C   0  0
   -3.6682   11.5135    0.0000 C   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  1  0
 21 31  1  0
 31 17  1  0
 16 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35 14  1  0
 35 36  1  0
 36 12  1  0
M  END
> <name>
CCI_2022

> <id>
33197

> <plate>
HYCPK24636

> <well>
I7

> <supplier_cmpd_name>
Valnivudine

> <ctcr_id>
14548

> <supplier_cmpd_id>
HY-109016

> <smiles>
CCCCCc1ccc(cc1)C2=CC3=CN([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O4)C(=O)N=C3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FV-100 (free base)",HY-109016,Valnivudine,Valnivudine}

> <pdid>
PD156849

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 30  0  0  1  0            999 V2000
   19.2919    0.3746    0.0000 Cl  0  0
   16.7919    0.3746    0.0000 Cl  0  0
   14.2912    0.7774    0.0000 N   0  0
   12.9906    1.5248    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   10.3907    1.5203    0.0000 N   0  0
    9.0919    0.7681    0.0000 C   0  0  2  0  0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 C   0  0
   -5.1974    1.5041    0.0000 O   0  0
   -3.9020   -0.7478    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 B   0  0
    0.0000   -3.0000    0.0000 O   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 17  1  0
 25 26  1  0
 26 27  1  0
 27 15  1  0
 27 28  1  0
 10 29  1  0
 29 30  1  0
 30  7  1  0
M  END
> <name>
CCI_2022

> <id>
33198

> <plate>
HYCPK24636

> <well>
P9

> <supplier_cmpd_name>
Taniborbactam (hydrochloride)

> <ctcr_id>
14621

> <supplier_cmpd_id>
HY-109124A

> <smiles>
Cl.Cl.NCCN[C@@H]1CC[C@@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VNRX-5133 (hydrochloride)",HY-109124A,"Taniborbactam (hydrochloride)","Taniborbactam (hydrochloride)"}

> <pdid>
PD131977

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    0.5154   -2.5138    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    2.1518   -1.4878    0.0000 O   0  0
    2.6153   -0.0612    0.0000 C   0  0
    3.5063    0.3928    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0264   -3.6153    0.0000 C   0  0
   -1.9106   -4.8270    0.0000 Cl  0  0
    2.0986   -0.8255    0.0000 C   0  0  1  0  0  0
    1.4943   -2.1985    0.0000 O   0  0
    3.5905   -0.6628    0.0000 C   0  0  1  0  0  0
    4.4753   -1.8744    0.0000 C   0  0
    5.9667   -1.7142    0.0000 C   0  0
    6.5737   -0.3425    0.0000 C   0  0
    5.6892    0.8690    0.0000 C   0  0
    4.1978    0.7088    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
  6 14  1  6
 14 15  1  6
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 16  1  0
M  END
> <name>
CCI_2022

> <id>
33199

> <plate>
HYCPK24633

> <well>
P7

> <supplier_cmpd_name>
Marizomib

> <ctcr_id>
14048

> <supplier_cmpd_id>
HY-10985

> <smiles>
C[C@@]12OC(=O)[C@@]1(NC(=O)[C@@H]2CCCl)[C@@H](O)[C@H]3CCCC=C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Salinosporamide A",NPI-0052,HY-10985,Marizomib,Marizomib}

> <pdid>
PD017139

> <targets>
{Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.7645    0.7992    0.0000 C   0  0
    7.2720   -0.6124    0.0000 C   0  0
    8.7097   -1.0403    0.0000 C   0  0
    8.7469   -2.5399    0.0000 C   0  0
    7.3323   -3.0387    0.0000 N   0  0
    6.4458   -1.8433    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    9.9014   -0.1323    0.0000 C   0  0
    9.7103    1.3554    0.0000 O   0  0
   11.2864   -0.7105    0.0000 N   0  0
   12.4802    0.1990    0.0000 C   0  0
   13.8652   -0.3792    0.0000 C   0  0
   15.0590    0.5304    0.0000 C   0  0
   16.4432   -0.0475    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
CCI_2022

> <id>
33200

> <plate>
HYCPK24642

> <well>
B7

> <supplier_cmpd_name>
RWJ 50271

> <ctcr_id>
15372

> <supplier_cmpd_id>
HY-110086

> <smiles>
Cc1c(cnn1c2nc(cs2)c3cccc(c3)C(F)(F)F)C(=O)NCCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-110086,"RWJ 50271","RWJ 50271"}

> <pdid>
PD038353

> <targets>
{Integrin}

> <classes>
{Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

127135  0  0  1  0            999 V2000
    6.9056    4.5744    0.0000 C   0  0
    6.6527    6.0529    0.0000 O   0  0
    5.2453    6.5743    0.0000 C   0  0  2  0  0  0
    4.0927    5.6144    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0  2  0  0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0  1  0  0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0  2  0  0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0  2  0  0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0  1  0  0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0  1  0  0  0
    4.0182   -3.2790    0.0000 O   0  0
    3.1659   -2.0447    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0  2  0  0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0  2  0  0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0  2  0  0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0  2  0  0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0  1  0  0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0  1  0  0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0  1  0  0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1613   -1.3445    0.0000 O   0  0
   -3.7708   -0.7819    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    3.5827    8.5707    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0  1  0  0  0
    6.1416    9.0153    0.0000 O   0  0
    5.8843   10.4939    0.0000 C   0  0
    7.0356   11.4568    0.0000 C   0  0
    6.7783   12.9354    0.0000 O   0  0
    7.9296   13.8982    0.0000 C   0  0
    7.6723   15.3768    0.0000 C   0  0
    8.7183   16.4341    0.0000 C   0  0
    8.0144   17.7587    0.0000 N   0  0
    8.6686   19.1065    0.0000 C   0  0
    7.8278   20.3497    0.0000 C   0  0
    8.4832   21.6999    0.0000 O   0  0
    7.6425   22.9431    0.0000 C   0  0
    8.2979   24.2932    0.0000 C   0  0
    7.4571   25.5365    0.0000 O   0  0
    8.1125   26.8866    0.0000 C   0  0
    7.2717   28.1298    0.0000 C   0  0
    7.9271   29.4800    0.0000 O   0  0
    7.0863   30.7232    0.0000 C   0  0
    7.7417   32.0733    0.0000 C   0  0
    6.9009   33.3165    0.0000 O   0  0
    7.5563   34.6667    0.0000 C   0  0
    6.7155   35.9099    0.0000 C   0  0
    7.3709   37.2601    0.0000 O   0  0
    6.5301   38.5033    0.0000 C   0  0
    7.1855   39.8534    0.0000 C   0  0
    6.3447   41.0966    0.0000 O   0  0
    7.0001   42.4468    0.0000 C   0  0
    6.1593   43.6900    0.0000 C   0  0
    6.8147   45.0401    0.0000 O   0  0
    5.9740   46.2833    0.0000 C   0  0
    6.6294   47.6335    0.0000 C   0  0
    5.7886   48.8767    0.0000 O   0  0
    6.4440   50.2269    0.0000 C   0  0
    5.6032   51.4701    0.0000 C   0  0
    6.2586   52.8202    0.0000 C   0  0
    7.7548   52.9272    0.0000 O   0  0
    5.4178   54.0634    0.0000 N   0  0
    6.0732   55.4136    0.0000 C   0  0
    5.2324   56.6568    0.0000 C   0  0
    5.8878   58.0070    0.0000 C   0  0
    5.0470   59.2502    0.0000 C   0  0
    5.7024   60.6003    0.0000 N   0  0
    7.1700   60.8411    0.0000 N   0  0
    7.3788   62.3265    0.0000 C   0  0
    8.7039   63.0312    0.0000 C   0  0
   10.0274   62.3359    0.0000 C   0  0
   11.2950   63.1379    0.0000 C   0  0
   11.2343   64.6367    0.0000 C   0  0
   12.3071   65.6839    0.0000 O   0  0
   11.6420   67.0284    0.0000 C   0  0
   12.3388   68.3568    0.0000 N   0  0
   10.1578   66.8113    0.0000 N   0  0
    9.9059   65.3334    0.0000 C   0  0
    8.6383   64.5315    0.0000 C   0  0
    6.0313   62.9835    0.0000 C   0  0
    5.6179   64.4255    0.0000 C   0  0
    6.6599   65.5044    0.0000 N   0  0
    4.1624   64.7884    0.0000 N   0  0
    3.1204   63.7094    0.0000 C   0  0
    3.5338   62.2675    0.0000 N   0  0
    4.9893   61.9046    0.0000 C   0  0
    6.5371   17.4985    0.0000 N   0  0
    6.3280   16.0132    0.0000 N   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 39  1  0
 44 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 56 55  1  1
 56 51  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59  9  1  0
 37 60  1  6
 60 61  1  0
  5 62  1  0
 62 63  1  0
 63 64  1  0
 64  3  1  0
 64 65  1  1
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
 99101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  2  0
108109  1  0
109110  2  0
110111  1  0
111112  2  0
112113  1  0
113114  1  0
114115  1  0
114116  2  0
116117  1  0
117112  1  0
117118  2  0
118109  1  0
108119  1  0
119120  2  0
120121  1  0
120122  1  0
122123  2  0
123124  1  0
124125  2  0
125106  1  0
125119  1  0
 72126  1  0
126127  2  0
127 70  1  0
M  END
> <name>
CCI_2022

> <id>
33201

> <plate>
HYCPK24643

> <well>
P3

> <supplier_cmpd_name>
RapaLink-1

> <ctcr_id>
15615

> <supplier_cmpd_id>
HY-111373

> <smiles>
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OCCOCc5c
n(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn6nc(c7ccc8oc(N)nc8c7)c9c(N)ncnc69)nn5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111373,RapaLink-1,RapaLink-1}

> <pdid>
PD049395

> <targets>
{Autophagy,mTOR}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    9.0966    0.7513    0.0000 C   0  0
    7.7967    1.4998    0.0000 C   0  0
    6.4980    0.7475    0.0000 N   0  0
    6.4971   -0.7525    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    3.9000    0.7492    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.7073    1.5263    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1845   -2.6395    0.0000 N   0  0
   -4.6508   -2.9557    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.1999    1.6832    0.0000 S   0  0
   -8.0812    0.4694    0.0000 O   0  0
   -6.5896    0.3130    0.0000 O   0  0
   -7.8113    3.0539    0.0000 C   0  0
   -9.3032    3.2097    0.0000 C   0  0
   -9.9141    4.5796    0.0000 C   0  0
   -9.0332    5.7937    0.0000 C   0  0
  -10.5284    5.9143    0.0000 C   0  0
   -8.1241    6.9868    0.0000 C   0  0
   -7.5414    5.6379    0.0000 C   0  0
   -6.9304    4.2680    0.0000 C   0  0
    7.7955    3.0006    0.0000 C   0  0
    9.0924    3.7544    0.0000 C   0  0
    9.0882    5.2544    0.0000 C   0  0
    7.7870    6.0007    0.0000 C   0  0
    6.4901    5.2470    0.0000 C   0  0
    6.4944    3.7471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 15  1  0
 25 26  2  0
 26 12  1  0
 19 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 30  1  0
  2 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END
> <name>
CCI_2022

> <id>
33202

> <plate>
HYCPK24645

> <well>
H22

> <supplier_cmpd_name>
YAP/TAZ inhibitor-1

> <ctcr_id>
15811

> <supplier_cmpd_id>
HY-111429

> <smiles>
CC(N1CCN(CC1)S(=O)(=O)c2ccc3c4ccc(cc4\C(=N/O)\c3c2)S(=O)(=O)C5CCC(C)(C)CC5)c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111429,"YAP/TAZ inhibitor-1","YAP/TAZ inhibitor-1"}

> <pdid>
PD121868

> <targets>
{YAP}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 Br  0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 C   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -7.8111    5.9701    0.0000 C   0  0
   -9.1065    5.2138    0.0000 O   0  0
   -7.8189    7.4701    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 N   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19  8  1  0
 19 20  1  0
  6 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 22 31  2  0
 31  4  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
33203

> <plate>
HYCPK24635

> <well>
M17

> <supplier_cmpd_name>
TR antagonist 1

> <ctcr_id>
14411

> <supplier_cmpd_id>
HY-111443

> <smiles>
CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(\C=C\c3ccncc3)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111443,"TR antagonist 1","TR antagonist 1"}

> <pdid>
PD102343

> <targets>
{Thyroid Hormone Receptor}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 C   0  0
  -10.3884    1.5225    0.0000 O   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
    7.7858   -7.5171    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 14 26  2  0
 26  9  1  0
 26 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
CCI_2022

> <id>
33204

> <plate>
HYCPK24643

> <well>
P5

> <supplier_cmpd_name>
Xanthoangelol

> <ctcr_id>
15617

> <supplier_cmpd_id>
HY-111588

> <smiles>
CC(=CCC\C(=C\Cc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O)\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111588,Xanthoangelol,Xanthoangelol}

> <pdid>

> <targets>
{AMPK,Apoptosis,Bacterial,Monoamine Oxidase}

> <classes>
{Anti-infection,Apoptosis,Epigenetics,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 39  0  0  1  0            999 V2000
    7.7882   -3.0088    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    5.6234   -3.2592    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.7602   -3.2585    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2956   -3.7547    0.0000 N   0  0
    1.2951   -5.2556    0.0000 C   0  0
   -0.0037   -6.0060    0.0000 O   0  0
    2.5942   -6.0056    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    5.1838  -10.5165    0.0000 C   0  0  1  0  0  0
    3.8848   -9.7665    0.0000 C   0  0
    5.1833  -12.0165    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    9.0776  -12.7726    0.0000 C   0  0  1  0  0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5265    0.0000 O   0  0
   11.6740  -14.2788    0.0000 O   0  0
   10.3802  -12.0271    0.0000 C   0  0
   10.3854  -10.5271    0.0000 O   0  0
   11.6776  -12.7817    0.0000 C   0  0
   12.9795  -12.0366    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  6
 25 27  1  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 31 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
M  END
> <name>
CCI_2022

> <id>
33205

> <plate>
HYCPK24638

> <well>
O9

> <supplier_cmpd_name>
Ac-FLTD-CMK

> <ctcr_id>
14931

> <supplier_cmpd_id>
HY-111675

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111675,Ac-FLTD-CMK,Ac-FLTD-CMK}

> <pdid>

> <targets>
{Caspase,Pyroptosis}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 S   0  0
   -0.0065   -4.5027    0.0000 O   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.7477   -7.4794    0.0000 C   0  0
   -4.2154   -7.7892    0.0000 N   0  0
   -4.8274   -9.1586    0.0000 C   0  0
   -4.9635   -6.4891    0.0000 N   0  0
   -3.9582   -5.3758    0.0000 C   0  0
   -4.2592   -3.9063    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.6387    6.4949    0.0000 O   0  0
   -3.1309    6.3335    0.0000 C   0  0
   -4.0175    7.5444    0.0000 C   0  0
   -3.4120    8.9168    0.0000 C   0  0
   -2.5263    7.7064    0.0000 C   0  0
   -5.5096    7.3830    0.0000 C   0  0
   -6.3957    8.5933    0.0000 F   0  0
   -6.1151    6.0106    0.0000 F   0  0
   -7.0008    7.2210    0.0000 F   0  0
   -1.2149    3.8587    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.8177    0.1010    0.0000 C   0  0
    5.3823   -0.4323    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 27 37  2  0
 37 24  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41  2  1  0
M  END
> <name>
CCI_2022

> <id>
33206

> <plate>
HYCPK24644

> <well>
P15

> <supplier_cmpd_name>
Elexacaftor

> <ctcr_id>
15743

> <supplier_cmpd_id>
HY-111772

> <smiles>
C[C@@H]1CN(c2nc(ccc2C(=O)NS(=O)(=O)c3cn(C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4)C(C)(C)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VX-445,HY-111772,Elexacaftor,Elexacaftor}

> <pdid>
PD122167

> <targets>
{Autophagy,CFTR}

> <classes>
{Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  1  0  0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0
   -4.0195    1.4524    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4911   -5.2654    0.0000 C   0  0
    7.7876   -6.0198    0.0000 C   0  0
    7.7824   -7.5198    0.0000 C   0  0
    9.0781   -8.2774    0.0000 O   0  0
    9.0708   -9.7782    0.0000 C   0  0
   10.3664  -10.5357    0.0000 C   0  0
   10.3592  -12.0357    0.0000 F   0  0
   11.6693   -9.7924    0.0000 F   0  0
   11.6617  -11.2922    0.0000 F   0  0
    6.4809   -8.2654    0.0000 C   0  0
    5.1844   -7.5109    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 19 26  1  0
 26 27  2  0
 27 16  1  0
M  END
> <name>
CCI_2022

> <id>
33207

> <plate>
HYCPK24641

> <well>
P7

> <supplier_cmpd_name>
TTA-A2

> <ctcr_id>
15358

> <supplier_cmpd_id>
HY-111828

> <smiles>
C[C@@H](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-111828,TTA-A2,TTA-A2}

> <pdid>
PD051204

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 79 85  0  0  0  0            999 V2000
   33.7507    7.5631    0.0000 C   0  0
   33.7613    6.0631    0.0000 C   0  0
   32.4674    5.3043    0.0000 C   0  0
   35.0659    5.3211    0.0000 O   0  0
   35.0766    3.8203    0.0000 C   0  0
   33.7813    3.0638    0.0000 C   0  0
   33.7888    1.5638    0.0000 C   0  0
   32.4917    0.8089    0.0000 C   0  0
   32.4969   -0.6911    0.0000 C   0  0
   31.2005   -1.4456    0.0000 C   0  0
   29.8988   -0.7002    0.0000 N   0  0
   28.6001   -1.4524    0.0000 C   0  0
   27.2988   -0.7047    0.0000 C   0  0
   27.2962    0.7953    0.0000 O   0  0
   26.0001   -1.4570    0.0000 N   0  0
   24.6988   -0.7092    0.0000 C   0  0
   23.4002   -1.4615    0.0000 C   0  0
   22.0989   -0.7138    0.0000 O   0  0
   20.8002   -1.4660    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   18.2002   -1.4705    0.0000 O   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   29.8937    0.7999    0.0000 C   0  0
   31.1901    1.5544    0.0000 C   0  0
   35.0917    0.8204    0.0000 C   0  0
   35.0993   -0.6796    0.0000 C   0  0
   36.3870    1.5769    0.0000 C   0  0
   36.3794    3.0769    0.0000 C   0  0
   37.6769    3.8312    0.0000 N   0  0
   38.9794    3.0855    0.0000 C   0  0
   40.2773    3.8375    0.0000 N   0  0
   41.5775    3.0896    0.0000 C   0  0
   41.5799    1.5896    0.0000 C   0  0
   42.8801    0.8416    0.0000 Cl  0  0
   40.2820    0.8375    0.0000 C   0  0
   40.2813   -0.6633    0.0000 N   0  0
   38.9817   -1.4140    0.0000 C   0  0
   37.6840   -0.6616    0.0000 C   0  0
   36.3835   -1.4091    0.0000 C   0  0
   36.3807   -2.9091    0.0000 C   0  0
   37.6784   -3.6616    0.0000 C   0  0
   38.9788   -2.9140    0.0000 C   0  0
   40.2771   -3.6669    0.0000 S   0  0
   41.5774   -2.9189    0.0000 O   0  0
   41.5751   -4.4187    0.0000 O   0  0
   40.2752   -5.1677    0.0000 C   0  0
   41.5728   -5.9202    0.0000 C   0  0
   38.9750   -5.9156    0.0000 C   0  0
   38.9818    1.5854    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 42  1  0
 48 49  2  0
 41 50  1  0
 50 51  2  0
 50 52  1  0
 52 34  1  0
 52 38  2  0
 11 53  1  0
 53 54  1  0
 54  8  1  0
  7 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 58  5  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 67  1  0
 72 73  1  0
 73 74  2  0
 73 75  2  0
 73 76  1  0
 76 77  1  0
 76 78  1  0
 65 79  2  0
 79 60  1  0
M  END
> <name>
CCI_2022

> <id>
33208

> <plate>
HYCPK24646

> <well>
G11

> <supplier_cmpd_name>
MS4077

> <ctcr_id>
15921

> <supplier_cmpd_id>
HY-112156

> <smiles>
CC(C)Oc1cc(C2CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)CC2)c(C)cc1Nc6ncc(Cl)c(Nc7ccccc7S(=O)(=O)C(C)C)n6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112156,MS4077,MS4077}

> <pdid>
PD140852

> <targets>
{ALK,PROTAC}

> <classes>
{PROTAC,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    3.7393   -1.6452    0.0000 C   0  0
    2.2614   -1.9017    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0  1  0  0  0
   -2.9003    4.1191    0.0000 C   0  0  1  0  0  0
   -4.1993    3.3691    0.0000 C   0  0  1  0  0  0
   -5.5668    3.9813    0.0000 C   0  0
   -5.7215    5.4741    0.0000 N   0  0
   -7.0906    6.0870    0.0000 C   0  0
   -4.9115    6.0605    0.0000 C   0  0
   -3.8874    1.9018    0.0000 C   0  0  1  0  0  0
   -4.8889    0.7851    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0  2  0  0  0
   -3.0205    0.3813    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7404    5.6113    0.0000 C   0  0
   -3.8776    6.5817    0.0000 C   0  0
   -3.6039    8.0565    0.0000 C   0  0
   -2.1899    8.5570    0.0000 C   0  0
   -1.0494    7.5826    0.0000 C   0  0
   -1.3231    6.1077    0.0000 C   0  0
   -0.4531    3.7784    0.0000 C   0  0
    0.7888    2.9372    0.0000 C   0  0
    2.1383    3.5920    0.0000 C   0  0
    2.2460    5.0881    0.0000 C   0  0
    1.0041    5.9294    0.0000 C   0  0
   -0.3454    5.2746    0.0000 C   0  0
    3.5962    5.7434    0.0000 C   0  0
    4.9457    6.3982    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  6
 14 16  1  0
 16  7  1  0
 16 17  1  1
 16 18  1  0
 18  5  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22  3  1  0
  8 23  1  1
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  7 29  1  1
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  3  0
M  END
> <name>
CCI_2022

> <id>
33209

> <plate>
HYCPK24644

> <well>
P3

> <supplier_cmpd_name>
Zotatifin

> <ctcr_id>
15746

> <supplier_cmpd_id>
HY-112163

> <smiles>
COc1cc2O[C@]3([C@@H]([C@@H](CN(C)C)[C@@H](O)[C@@]3(O)c2c(OC)n1)c4ccccc4)c5ccc(cc5)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{eFT226,HY-112163,Zotatifin,Zotatifin}

> <pdid>
PD143635

> <targets>
{Apoptosis,Eukaryotic Initiation Factor (eIF),SARS-CoV}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    5.0973    3.4835    0.0000 *   0  0
    3.7393   -1.6452    0.0000 C   0  0
    2.2614   -1.9017    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0  1  0  0  0
   -2.9003    4.1191    0.0000 C   0  0  1  0  0  0
   -4.1993    3.3691    0.0000 C   0  0  1  0  0  0
   -5.5668    3.9813    0.0000 C   0  0
   -5.7215    5.4741    0.0000 N   0  0
   -7.0906    6.0870    0.0000 C   0  0
   -4.9115    6.0605    0.0000 C   0  0
   -3.8874    1.9018    0.0000 C   0  0  1  0  0  0
   -4.8889    0.7851    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0  2  0  0  0
   -3.0205    0.3813    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7404    5.6113    0.0000 C   0  0
   -3.8776    6.5817    0.0000 C   0  0
   -3.6039    8.0565    0.0000 C   0  0
   -2.1899    8.5570    0.0000 C   0  0
   -1.0494    7.5826    0.0000 C   0  0
   -1.3231    6.1077    0.0000 C   0  0
   -0.4531    3.7784    0.0000 C   0  0
    0.7888    2.9372    0.0000 C   0  0
    2.1383    3.5920    0.0000 C   0  0
    2.2460    5.0881    0.0000 C   0  0
    1.0041    5.9294    0.0000 C   0  0
   -0.3454    5.2746    0.0000 C   0  0
    3.5962    5.7434    0.0000 C   0  0
    4.9457    6.3982    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  6
 15 17  1  0
 17  8  1  0
 17 18  1  1
 17 19  1  0
 19  6  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  4  1  0
  9 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  8 30  1  1
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  3  0
A    1
Relative stereochemistry
M  END
> <name>
CCI_2022

> <id>
33210

> <plate>
HYCPK24644

> <well>
P11

> <supplier_cmpd_name>
rel-Zotatifin

> <ctcr_id>
15739

> <supplier_cmpd_id>
HY-112163A

> <smiles>
['Relative stereochemistry'].COc1cc2O[C@]3([C@@H]([C@@H](CN(C)C)[C@@H](O)[C@@]3(O)c2c(OC)n1)c4ccccc4)c5ccc(cc5)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{rel-eFT226,HY-112163A,rel-Zotatifin,rel-Zotatifin}

> <pdid>
PD143635

> <targets>
{Apoptosis,Eukaryotic Initiation Factor (eIF),SARS-CoV}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 58  0  0  0  0            999 V2000
    1.0497   -4.2139    0.0000 C   0  0
    1.5767   -2.8095    0.0000 C   0  0
    3.0226   -2.4104    0.0000 N   0  0
    3.0899   -0.9120    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.0899   -0.9120    0.0000 C   0  0
   -4.3421   -0.0893    0.0000 C   0  0
   -5.6834   -0.7627    0.0000 C   0  0
   -6.9383    0.0591    0.0000 C   0  0
   -8.2774   -0.6167    0.0000 C   0  0
   -8.3618   -2.1143    0.0000 C   0  0
   -7.1069   -2.9362    0.0000 C   0  0
   -5.7678   -2.2604    0.0000 C   0  0
   -3.0226   -2.4105    0.0000 C   0  0
   -4.1940   -3.3446    0.0000 C   0  0
   -5.3674   -4.2804    0.0000 C   0  0
   -6.5407   -5.2161    0.0000 C   0  0
   -6.4563   -6.7009    0.0000 C   0  0
   -7.8606   -7.2280    0.0000 N   0  0
   -8.7959   -6.0553    0.0000 N   0  0
  -10.2927   -6.1194    0.0000 C   0  0
  -11.0989   -4.8534    0.0000 C   0  0
  -12.5983   -4.9177    0.0000 C   0  0
  -13.4045   -3.6517    0.0000 C   0  0
  -14.2106   -2.3858    0.0000 C   0  0
  -15.0168   -1.1199    0.0000 C   0  0
  -16.5154   -1.1850    0.0000 C   0  0
  -17.3211    0.0802    0.0000 C   0  0
  -16.6282    1.4106    0.0000 C   0  0
  -15.1296    1.4758    0.0000 C   0  0
  -14.1760    2.6326    0.0000 C   0  0
  -14.5514    4.0848    0.0000 O   0  0
  -12.7805    2.0826    0.0000 N   0  0
  -12.8723    0.5854    0.0000 C   0  0
  -14.3239    0.2105    0.0000 C   0  0
  -11.5146    2.8887    0.0000 C   0  0
  -10.2412    2.0927    0.0000 C   0  0
   -8.9189    2.8009    0.0000 C   0  0
   -8.8711    4.3002    0.0000 C   0  0
   -7.5488    5.0084    0.0000 O   0  0
  -10.1456    5.0912    0.0000 N   0  0
  -11.4678    4.3830    0.0000 C   0  0
  -12.7426    5.1736    0.0000 O   0  0
   -7.9695   -4.8034    0.0000 C   0  0
   -1.5767   -2.8095    0.0000 S   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
 18 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  3  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 30  1  0
 39 34  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 40  1  0
 46 47  2  0
 24 48  1  0
 48 21  2  0
 18 49  1  0
 49 50  1  0
 50  9  2  0
 50 51  1  0
 51  2  1  0
 51  5  1  0
M  END
> <name>
CCI_2022

> <id>
33211

> <plate>
HYCPK24646

> <well>
G19

> <supplier_cmpd_name>
QCA570

> <ctcr_id>
15929

> <supplier_cmpd_id>
HY-112609

> <smiles>
Cc1nnc2COCc3c(Cc4ccccc4)c(C#Cc5cnn(CCCC#Cc6cccc7C(=O)N(Cc67)C8CCC(=O)NC8=O)c5)sc3n12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112609,QCA570,QCA570}

> <pdid>
PD143189

> <targets>
{Epigenetic Reader Domain,PROTAC}

> <classes>
{Epigenetics,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
   14.9063    3.5578    0.0000 C   0  0
   14.2934    4.9268    0.0000 O   0  0
   12.8032    5.0813    0.0000 C   0  0
   12.0486    6.3777    0.0000 N   0  0
   10.5825    6.0607    0.0000 S   0  0
   10.4498    4.5794    0.0000 C   0  0
    9.1542    3.8218    0.0000 N   0  0
    9.1616    2.3210    0.0000 C   0  0
   10.4646    1.5778    0.0000 O   0  0
    7.8683    1.5646    0.0000 N   0  0
    7.7167    0.0723    0.0000 C   0  0
    6.2506   -0.2446    0.0000 C   0  0  1  0  0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    4.0317    0.7359    0.0000 C   0  0
    5.4960    1.0518    0.0000 C   0  0  1  0  0  0
    6.4958    2.1700    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.8034    3.9631    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 12  1  0
 16 17  1  0
 17 10  1  0
 14 18  1  6
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 20  1  0
 28 24  2  0
  6 29  2  0
 29  3  1  0
M  END
> <name>
CCI_2022

> <id>
33212

> <plate>
HYCPK24645

> <well>
P9

> <supplier_cmpd_name>
SHR0302

> <ctcr_id>
15872

> <supplier_cmpd_id>
HY-112724

> <smiles>
COc1nsc(NC(=O)N2C[C@H]3C[C@@H](C[C@H]3C2)N(C)c4ncnc5[nH]ccc45)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-112724,SHR0302,SHR0302}

> <pdid>

> <targets>
{Apoptosis,JAK}

> <classes>
{Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 O   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -13.0006    1.4773    0.0000 C   0  0
  -13.0090    2.9781    0.0000 C   0  0
  -14.3124    3.7221    0.0000 C   0  0
  -14.3207    5.2229    0.0000 C   0  0
  -15.6235    5.9665    0.0000 O   0  0
  -13.0257    5.9797    0.0000 O   0  0
  -15.5906   -1.5294    0.0000 C   0  0
  -15.5880   -3.0294    0.0000 O   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -18.1910   -1.5316    0.0000 C   0  0
  -19.4900   -0.7816    0.0000 C   0  0
  -19.4900    0.7184    0.0000 C   0  0
  -18.1910    1.4684    0.0000 C   0  0
  -16.8920    0.7184    0.0000 C   0  0
  -18.1879    2.9692    0.0000 C   0  0
  -16.8878    3.7174    0.0000 O   0  0
  -19.4856    3.7215    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
M  END
> <name>
CCI_2022

> <id>
33213

> <plate>
HYCPK24639

> <well>
H19

> <supplier_cmpd_name>
LY223982

> <ctcr_id>
15020

> <supplier_cmpd_id>
HY-112737

> <smiles>
COc1ccc(\C=C\CCCCOc2ccc(cc2CCC(=O)O)C(=O)c3cccc(c3)C(=O)O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CGS23131,SKF107324,HY-112737,LY223982,LY223982}

> <pdid>
PD019613

> <targets>
{Leukotriene Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    7.7858   -3.6531    0.0000 C   0  0
    8.2336   -2.2215    0.0000 O   0  0
    8.8026   -4.7570    0.0000 C   0  0
   10.2664   -4.4295    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    5.0988   -4.5000    0.0000 C   0  0
    6.3469   -5.3321    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 12  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 24 22  1  1
 24  2  1  0
 24 11  1  0
 20 25  1  1
 25 26  2  0
M  END
> <name>
CCI_2022

> <id>
33214

> <plate>
HYCPK24633

> <well>
O18

> <supplier_cmpd_name>
Aldosterone

> <ctcr_id>
14032

> <supplier_cmpd_id>
HY-113313

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-113313,Aldosterone,Aldosterone}

> <pdid>
PD005950

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.8177    0.1010    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    5.3823   -0.4323    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 N   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    3.9106   -8.2363    0.0000 S   0  0
    3.9167   -9.7363    0.0000 O   0  0
    5.2068   -7.4814    0.0000 O   0  0
    5.2126   -8.9812    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 F   0  0
    1.2946    3.7531    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 16 28  1  0
 28 29  2  0
 29  8  1  0
 29 13  1  0
 11 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
33215

> <plate>
HYCPK24638

> <well>
O8

> <supplier_cmpd_name>
PF-06873600

> <ctcr_id>
14930

> <supplier_cmpd_id>
HY-114177

> <smiles>
C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)S(=O)(=O)C)nc23)C(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114177,PF-06873600,PF-06873600}

> <pdid>
PD102250

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 72 79  0  0  1  0            999 V2000
   22.0700  -19.7712    0.0000 C   0  0
   21.4669  -21.1446    0.0000 C   0  0
   22.2158  -22.4443    0.0000 N   0  0
   21.2112  -23.5581    0.0000 C   0  0
   19.8414  -22.9469    0.0000 S   0  0
   20.0156  -21.4699    0.0000 C   0  0
   18.8996  -20.4665    0.0000 C   0  0
   19.2103  -18.9991    0.0000 C   0  0
   18.0949  -17.9962    0.0000 C   0  0
   16.6686  -18.4608    0.0000 C   0  0
   15.5504  -17.4597    0.0000 C   0  0
   14.1241  -17.9265    0.0000 N   0  0
   13.0059  -16.9254    0.0000 C   0  0
   13.3142  -15.4574    0.0000 O   0  0
   11.5821  -17.3914    0.0000 C   0  0  2  0  0  0
   11.1136  -18.8164    0.0000 C   0  0
    9.6136  -18.8111    0.0000 C   0  0  1  0  0  0
    8.7277  -20.0216    0.0000 O   0  0
    9.1550  -17.3830    0.0000 C   0  0
   10.3716  -16.5273    0.0000 N   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0  1  0  0  0
    9.0776  -12.7726    0.0000 N   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0313    0.4623    0.0000 N   0  0
   -5.0313    1.9623    0.0000 C   0  0
   -3.6048    2.4258    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -6.2455    2.8444    0.0000 C   0  0
   -7.6528    2.3400    0.0000 C   0  0
   -8.7966    3.3104    0.0000 C   0  0
   -8.5280    4.7862    0.0000 C   0  0
   -9.6704    5.7596    0.0000 N   0  0
   -9.3995    7.2358    0.0000 C   0  0
   -7.9863    7.7386    0.0000 O   0  0
  -10.5419    8.2091    0.0000 N   0  0
  -10.2711    9.6853    0.0000 C   0  0
  -11.3073   10.7522    0.0000 C   0  0
  -10.5912   12.0702    0.0000 C   0  0
   -9.1164   11.7965    0.0000 O   0  0
   -8.9210   10.3093    0.0000 N   0  0
  -11.2359   13.4227    0.0000 C   0  0
  -12.7312   13.5417    0.0000 C   0  0
  -10.3856   14.6584    0.0000 C   0  0
  -11.8807   14.7770    0.0000 C   0  0
   -7.1157    5.2915    0.0000 C   0  0
   -5.9719    4.3210    0.0000 C   0  0
    7.7729  -15.0189    0.0000 C   0  0
    6.4762  -14.2648    0.0000 C   0  0
    6.4714  -15.7646    0.0000 C   0  0
    7.7677  -16.5189    0.0000 C   0  0
   16.3579  -19.9283    0.0000 C   0  0
   17.4734  -20.9312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 13  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 39  1  0
 47 43  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 56  2  0
 58 61  1  0
 61 62  1  0
 61 63  1  0
 61 64  1  0
 51 65  1  0
 65 66  2  0
 66 48  1  0
 23 67  1  0
 67 68  1  0
 67 69  1  0
 67 70  1  0
 10 71  1  0
 71 72  2  0
 72  7  1  0
M  END
> <name>
CCI_2022

> <id>
33216

> <plate>
HYCPK24646

> <well>
G17

> <supplier_cmpd_name>
PROTAC FLT-3 degrader 1

> <ctcr_id>
15927

> <supplier_cmpd_id>
HY-114323

> <smiles>
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOc4ccc5c(c4)sc6nc(cn56)c7ccc(NC(=O)Nc8cc(on8)C(C)(C)C)cc7)C(C)(C)C)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114323,"PROTAC FLT-3 degrader 1","PROTAC FLT-3 degrader 1"}

> <pdid>
PD142727

> <targets>
{Apoptosis,FLT3,PROTAC}

> <classes>
{Apoptosis,PROTAC,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
   11.6939   -3.7531    0.0000 C   0  0
   10.3945   -3.0037    0.0000 O   0  0
    9.0946   -3.7539    0.0000 C   0  0
    7.7945   -3.0041    0.0000 C   0  0
    6.4946   -3.7543    0.0000 C   0  0
    6.4949   -5.2543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    3.8919   -5.2532    0.0000 C   0  0
    4.6381   -6.4632    0.0000 C   0  0
    3.1381   -6.4585    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1781    0.0304    0.0000 C   0  0
   -3.8619   -2.2496    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 13  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 22  1  0
 29 30  2  0
 30 16  1  0
 30 31  1  0
 31 32  3  0
M  END
> <name>
CCI_2022

> <id>
33217

> <plate>
HYCPK24633

> <well>
O20

> <supplier_cmpd_name>
Mutant IDH1-IN-4

> <ctcr_id>
14034

> <supplier_cmpd_id>
HY-114459

> <smiles>
COCCC(=O)N1CCN(C[C@H]1C2CC2)c3nc(C4CC4)c5COC(C)(C)Cc5c3C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-114459,"Mutant IDH1-IN-4","Mutant IDH1-IN-4"}

> <pdid>
PD102221

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.7282   -3.5024    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.6640    0.1280    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3325    2.9571    0.0000 O   0  0
    1.8253    3.1044    0.0000 C   0  0  2  0  0  0
    2.9444    4.1002    0.0000 C   0  0
    4.2387    3.3419    0.0000 C   0  0  2  0  0  0
    3.9174    1.8767    0.0000 C   0  0
    2.4266    1.7302    0.0000 C   0  0
    4.9137    0.7554    0.0000 C   0  0
    5.6135    3.9435    0.0000 C   0  0
    6.9392    3.2800    0.0000 C   0  0
    7.9790    4.3612    0.0000 O   0  0
    7.2720    5.6841    0.0000 C   0  0
    5.7953    5.4206    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0  2  0  0  0
   -4.1644   -1.6348    0.0000 C   0  0
   -2.8161   -2.7592    0.0000 C   0  0
   -1.6025   -3.6408    0.0000 C   0  0
   -0.2322   -3.0307    0.0000 C   0  0
    0.5631   -3.6368    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2390   -2.3456    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15  7  1  0
 15 11  1  0
 14 16  1  0
 13 17  1  1
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  9 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  6  1  0
 32 33  1  6
 34 32  1  6
 34 22  1  0
 34 26  1  0
M  END
> <name>
CCI_2022

> <id>
33218

> <plate>
HYCPK24643

> <well>
P4

> <supplier_cmpd_name>
Nimbolide

> <ctcr_id>
15616

> <supplier_cmpd_id>
HY-116035

> <smiles>
COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c4cocc4)[C@@H]5OC(=O)[C@]6(C)C=CC(=O)[C@@]1(C)[C@@H]56

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116035,Nimbolide,Nimbolide}

> <pdid>
PD043841

> <targets>
{Apoptosis,CDK,NF-ºB}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    4.9531   -1.9978    0.0000 N   0  0
    6.4430   -1.8405    0.0000 C   0  0
    7.0537   -0.4695    0.0000 C   0  0
    8.5454   -0.3119    0.0000 O   0  0
    6.1718    0.7439    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
CCI_2022

> <id>
33219

> <plate>
HYCPK24637

> <well>
P11

> <supplier_cmpd_name>
(Rac)-E1R

> <ctcr_id>
14774

> <supplier_cmpd_id>
HY-116463D

> <smiles>
CC1C(CC(=O)N1CC(=O)N)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-116463D,(Rac)-E1R,(Rac)-E1R}

> <pdid>
PD064481

> <targets>
{Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 48  0  0  1  0            999 V2000
    9.0311    1.7056    0.0000 Cl  0  0
    3.3496    2.2361    0.0000 O   0  0
    2.0600    1.4700    0.0000 C   0  0  1  0  0  0
    3.2900    0.8000    0.0000 C   0  0
    3.2900   -0.7800    0.0000 C   0  0
    1.5200   -0.2800    0.0000 C   0  0
   -0.1500   -0.2800    0.0000 C   0  0
   -1.4600   -0.9100    0.0000 C   0  0
   -2.7500   -0.2400    0.0000 C   0  0
   -4.1500   -0.8400    0.0000 C   0  0
   -4.1500    0.7600    0.0000 C   0  0
   -2.9000    1.4700    0.0000 N   0  0  1  0  0  0
   -2.9000    2.8900    0.0000 C   0  0
   -1.6600    3.5900    0.0000 C   0  0
   -0.4100    2.8900    0.0000 C   0  0  1  0  0  0
    0.8200    3.5900    0.0000 C   0  0
    2.0600    2.8900    0.0000 C   0  0
    0.8174    5.0907    0.0000 C   0  0
   -0.4799    5.8438    0.0000 N   0  0
   -0.4768    7.3438    0.0000 C   0  0
    0.8238    8.0911    0.0000 C   0  0
    2.1213    7.3385    0.0000 C   0  0
    3.5479    7.7991    0.0000 C   0  0
    4.1598    9.1675    0.0000 C   0  0
    5.6519    9.3212    0.0000 C   0  0
    6.5311    8.1059    0.0000 C   0  0
    5.9182    6.7368    0.0000 C   0  0
    4.4272    6.5838    0.0000 C   0  0
    3.5430    5.3721    0.0000 N   0  0
    2.1182    5.8385    0.0000 C   0  0
   -0.4100    1.4700    0.0000 C   0  0  1  0  0  0
   -1.4200    0.0100    0.0000 C   0  0
   -0.2600   -2.3100    0.0000 C   0  0  2  0  0  0
   -1.2500   -3.4000    0.0000 C   0  0
   -1.2500   -4.8400    0.0000 C   0  0
   -0.2000   -5.9100    0.0000 C   0  0
    1.2800   -5.9100    0.0000 C   0  0
    2.2000   -4.8400    0.0000 C   0  0
    2.2000   -3.4000    0.0000 C   0  0
    1.1700   -2.3100    0.0000 N   0  0
    0.8200    0.7600    0.0000 C   0  0  1  0  0  0
   -1.6600    0.7600    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  2  3
 17  3  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 18  1  0
 30 22  2  0
 15 31  1  0
 31 32  1  6
 33 32  1  1
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 33  1  0
 41 40  1  6
 41  3  1  0
 41 31  1  0
 31 42  1  0
 42 12  1  0
M  END
> <name>
CCI_2022

> <id>
33220

> <plate>
HYCPK24643

> <well>
P6

> <supplier_cmpd_name>
Manzamine A (hydrochloride)

> <ctcr_id>
15618

> <supplier_cmpd_id>
HY-117025A

> <smiles>
Cl.O[C@@]12CC\C=C/CCCC[N@]3CC[C@@H](C(=C1)c4nccc5c6ccccc6[nH]c45)[C@]7(C[C@@H]8\C=C/CCCCN8[C@@H]27)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117025A,"Manzamine A (hydrochloride)","Manzamine A (hydrochloride)"}

> <pdid>
PD007661

> <targets>
{Autophagy,CDK,GSK-3,HSV,Parasite,Proton Pump}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -4.6571   -4.2695    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 23 18  1  0
M  END
> <name>
CCI_2022

> <id>
33221

> <plate>
HYCPK24639

> <well>
P5

> <supplier_cmpd_name>
AZ-Dyrk1B-33

> <ctcr_id>
15101

> <supplier_cmpd_id>
HY-117391

> <smiles>
Cc1nccc(n1)c2cn(Cc3ccccc3)c4cnccc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117391,AZ-Dyrk1B-33,AZ-Dyrk1B-33}

> <pdid>
PD079996

> <targets>
{DYRK}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 N   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -6.7561   -0.5949    0.0000 C   0  0
   -8.1957   -0.1734    0.0000 F   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -4.2318    0.0194    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 Cl  0  0
    5.1835    6.0134    0.0000 C   0  0
    5.1792    7.5134    0.0000 F   0  0
    6.4849    5.2675    0.0000 F   0  0
    6.4803    6.7673    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
CCI_2022

> <id>
33222

> <plate>
HYCPK24644

> <well>
P12

> <supplier_cmpd_name>
JNJ-54175446

> <ctcr_id>
15740

> <supplier_cmpd_id>
HY-117508

> <smiles>
C[C@H]1N(CCc2c1nnn2c3ncc(F)cn3)C(=O)c4cccc(c4Cl)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117508,JNJ-54175446,JNJ-54175446}

> <pdid>
PD121924

> <targets>
{P2X Receptor}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    3.4025   -4.6673    0.0000 C   0  0
    4.0102   -3.2959    0.0000 N   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.3873   -4.3492    0.0000 C   0  0
    7.8788   -4.1903    0.0000 O   0  0
    5.7796   -5.7206    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 N   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
    0.0031    2.7742    0.0000 C   0  0
    1.3032    3.5224    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 10  1  0
 17 18  1  6
M  END
> <name>
CCI_2022

> <id>
33223

> <plate>
HYCPK24633

> <well>
O10

> <supplier_cmpd_name>
Creatine riboside

> <ctcr_id>
14024

> <supplier_cmpd_id>
HY-117821

> <smiles>
CN(CC(=O)O)C(=N)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-117821,"Creatine riboside","Creatine riboside"}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
    9.9530    3.1885    0.0000 +   0  0
    7.4530    3.1885    0.0000 -   0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 P   0  0
   -2.6071   -5.9984    0.0000 O   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -1.3094   -6.7502    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 O   0  0
    4.9530    1.9978    0.0000 N   0  0
    4.2010    3.2957    0.0000 C   0  0
    4.8053    4.6666    0.0000 C   0  0
    3.9195    5.8781    0.0000 C   0  0
    4.5226    7.2516    0.0000 C   0  0
    3.6348    8.4606    0.0000 C   0  0
    2.1438    8.2963    0.0000 C   0  0
    1.2530    9.5042    0.0000 C   0  0
   -0.2386    9.3376    0.0000 O   0  0
   -1.1294   10.5455    0.0000 C   0  0
   -2.6204   10.3812    0.0000 C   0  0
   -3.5082   11.5902    0.0000 C   0  0
   -2.9051   12.9636    0.0000 C   0  0
   -1.4141   13.1280    0.0000 C   0  0
   -0.5263   11.9190    0.0000 N   0  0
    1.5406    6.9229    0.0000 C   0  0
    2.4285    5.7138    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 24 33  1  0
 33 34  2  0
 34 21  1  0
 19 35  1  0
 35 16  2  0
A    1
+
A    2
-
M  END
> <name>
CCI_2022

> <id>
33224

> <plate>
HYCPK24636

> <well>
P11

> <supplier_cmpd_name>
Fosmanogepix

> <ctcr_id>
14607

> <supplier_cmpd_id>
HY-119726

> <smiles>
['+'].['-'].NC1=C(C=CC=[N]1COP(=O)(O)O)c2onc(Cc3ccc(COc4ccccn4)cc3)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APX001,E1211,HY-119726,Fosmanogepix,Fosmanogepix}

> <pdid>

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 50  0  0  1  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0  1  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  1  0  0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8582   -1.2939    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1894    2.6378    0.0000 N   0  0
   -2.1861    3.7540    0.0000 C   0  0
   -0.7176    3.4441    0.0000 C   0  0
    0.2868    4.5583    0.0000 C   0  0
    1.7539    4.2456    0.0000 C   0  0
    2.2166    2.8187    0.0000 C   0  0
    3.6836    2.5060    0.0000 Br  0  0
    1.2123    1.7046    0.0000 C   0  0
   -0.2548    2.0173    0.0000 C   0  0
   -4.6579    2.9477    0.0000 C   0  0
   -5.6596    1.8312    0.0000 O   0  0
   -5.1247    4.3741    0.0000 C   0  0  2  0  0  0
   -4.1247    5.4933    0.0000 C   0  0
   -4.5931    6.9192    0.0000 C   0  0
   -3.5953    8.0392    0.0000 C   0  0
   -4.0663    9.4634    0.0000 C   0  0
   -5.5352    9.7675    0.0000 C   0  0
   -6.5330    8.6475    0.0000 C   0  0
   -6.0620    7.2234    0.0000 C   0  0
   -6.5932    4.6840    0.0000 N   0  0
   -7.5965    3.5678    0.0000 C   0  0
   -7.1313    2.1418    0.0000 O   0  0
   -9.0650    3.8777    0.0000 C   0  0
  -10.0694    2.7636    0.0000 C   0  0
  -11.5364    3.0762    0.0000 C   0  0
  -11.9991    4.5031    0.0000 C   0  0
  -10.9948    5.6172    0.0000 C   0  0
   -9.5278    5.3046    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
 18  8  1  0
 12 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 30 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <name>
CCI_2022

> <id>
33225

> <plate>
HYCPK24640

> <well>
P17

> <supplier_cmpd_name>
MSN-125

> <ctcr_id>
15255

> <supplier_cmpd_id>
HY-120079

> <smiles>
COCCOCOc1ccc2[C@@H]([C@@H](CN)Oc2c1)N(Cc3ccc(Br)cc3)C(=O)[C@H](Cc4ccccc4)NC(=O)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-120079,MSN-125,MSN-125}

> <pdid>

> <targets>
{Apoptosis,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 55  0  0  1  0            999 V2000
   18.0271    4.8688    0.0000 3.5 0  0
    1.0596   -9.8022    0.0000 C   0  0
    0.6138   -8.3700    0.0000 C   0  0
    1.6316   -7.2681    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0  1  0  0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0030    7.5008    0.0000 N   0  0
    1.3038    8.2494    0.0000 C   0  0
    1.3069    9.7502    0.0000 C   0  0
    2.6077   10.4988    0.0000 C   0  0
    2.6108   11.9996    0.0000 N   0  0
    3.9116   12.7482    0.0000 C   0  0
    3.9147   14.2490    0.0000 C   0  0
    5.2155   14.9976    0.0000 C   0  0
    5.2186   16.4984    0.0000 C   0  0
    6.5194   17.2470    0.0000 N   0  0
    6.5224   18.7478    0.0000 C   0  0
    7.8233   19.4964    0.0000 C   0  0
    7.8263   20.9972    0.0000 C   0  0
    9.1264   21.7454    0.0000 N   0  0
   -1.8661   -9.1434    0.0000 O   0  0
   -1.4185  -10.5759    0.0000 S   0  0
   -2.4341  -11.6798    0.0000 O   0  0
   -0.9705  -12.0074    0.0000 O   0  0
    0.0452  -10.9039    0.0000 O   0  0
   12.9271    6.7438    0.0000 C   0  0
   12.9271    5.2438    0.0000 C   0  0
   11.6279    4.4942    0.0000 O   0  0
   14.2271    4.4938    0.0000 C   0  0
   15.5264    5.2434    0.0000 O   0  0
   14.2271    2.9938    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  1
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  6
 23 25  1  0
 25 14  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28 10  1  0
 28 13  1  0
 28 29  1  6
 20 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  5 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
A    1
3.5
M  END
> <name>
CCI_2022

> <id>
33226

> <plate>
HYCPK24633

> <well>
O14

> <supplier_cmpd_name>
MSI-1436 lactate

> <ctcr_id>
14028

> <supplier_cmpd_id>
HY-12219A

> <smiles>
['3.5'].CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(=O)(=O)O.CC(O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Trodusquemine lactate","Aminosterol-1436 lactate",HY-12219A,"MSI-1436 lactate","MSI-1436 lactate"}

> <pdid>

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    5.1976   -3.0008    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -0.5063   -7.4120    0.0000 C   0  0
    0.4601   -8.5592    0.0000 O   0  0
   -1.9837   -7.6759    0.0000 C   0  0
   -2.4945   -9.0862    0.0000 F   0  0
   -3.4605   -7.9389    0.0000 F   0  0
   -2.9501   -6.5287    0.0000 F   0  0
    1.0003   -7.1456    0.0000 C   0  0
    1.9657   -8.2936    0.0000 F   0  0
    2.4773   -6.8837    0.0000 F   0  0
    1.5122   -5.7356    0.0000 F   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -1.2989    2.2506    0.0000 O   0  0
    1.2993    3.7521    0.0000 C   0  0
    2.5988    3.0029    0.0000 C   0  0
    3.8973    3.7537    0.0000 C   0  0
    3.8964    5.2537    0.0000 C   0  0
    5.1949    6.0046    0.0000 N   0  0
    2.5969    6.0029    0.0000 N   0  0
    1.2983    5.2521    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  6 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
M  END
> <name>
CCI_2022

> <id>
33227

> <plate>
HYCPK24633

> <well>
P4

> <supplier_cmpd_name>
AMG-3969

> <ctcr_id>
14045

> <supplier_cmpd_id>
HY-12411

> <smiles>
CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c3ccc(N)nc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12411,AMG-3969,AMG-3969}

> <pdid>
PD101840

> <targets>
{Glucokinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 54  0  0  1  0            999 V2000
    4.6478    4.1412    0.0000 C   0  0
    4.9837    2.6793    0.0000 O   0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0  2  0  0  0
   -1.3245    2.5326    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.6408   -3.4482    0.0000 C   0  0
    3.8234   -2.5336    0.0000 C   0  0
    5.2111   -3.1031    0.0000 C   0  0
    5.4117   -4.5897    0.0000 C   0  0
    4.2246   -5.5066    0.0000 C   0  0
    2.8369   -4.9371    0.0000 C   0  0
    0.0000   -3.8661    0.0000 C   0  0
   -0.1560   -5.3568    0.0000 C   0  0
   -1.5264   -5.9669    0.0000 C   0  0
   -2.7399   -5.0853    0.0000 C   0  0
   -2.5831   -3.5935    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -4.1122   -5.6929    0.0000 C   0  0
   -4.2716   -7.1844    0.0000 O   0  0
   -5.3252   -4.8090    0.0000 N   0  0
   -6.6975   -5.4166    0.0000 S   0  0
   -5.4856   -6.3006    0.0000 O   0  0
   -6.8569   -6.9081    0.0000 O   0  0
   -7.9104   -4.5327    0.0000 N   0  0
   -9.2820   -5.1400    0.0000 C   0  0
   -7.7510   -3.0412    0.0000 C   0  0
   -0.7033    2.4424    0.0000 C   0  0
    0.7914    2.5686    0.0000 O   0  0
   -1.5600    3.6748    0.0000 N   0  0
   -1.8277    4.9277    0.0000 C   0  0
   -3.2767    4.8282    0.0000 C   0  0
   -4.3635    4.0403    0.0000 C   0  0
   -2.7599    4.4111    0.0000 C   0  0
   -2.0624    6.0575    0.0000 C   0  0
   -2.4314    7.2443    0.0000 N   0  0
   -3.3407    8.4373    0.0000 C   0  0
   -1.1535    6.4254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 11 37  1  6
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 40  1  0
M  END
> <name>
CCI_2022

> <id>
33228

> <plate>
HYCPK24636

> <well>
P10

> <supplier_cmpd_name>
Beclabuvir

> <ctcr_id>
14606

> <supplier_cmpd_id>
HY-12429

> <smiles>
COc1ccc2c(c1)[C@@H]3C[C@@]3(Cn4c2c(C5CCCCC5)c6ccc(cc46)C(=O)NS(=O)(=O)N(C)C)C(=O)N7C8CCC7CN(C)C8

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BMS-791325,HY-12429,Beclabuvir,Beclabuvir}

> <pdid>
PD057927

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
   -0.0017    3.0029    0.0000 F   0  0
   -5.1989    6.0027    0.0000 C   0  0
   -6.4988    5.2541    0.0000 O   0  0
   -5.1977    7.5035    0.0000 N   0  0
   -6.4964    8.2557    0.0000 C   0  0
   -6.4974    9.7558    0.0000 C   0  0
   -7.7969   10.5050    0.0000 C   0  0
   -7.7979   12.0050    0.0000 F   0  0
   -9.0955    9.7542    0.0000 C   0  0
  -10.3950   10.5034    0.0000 F   0  0
   -9.0946    8.2542    0.0000 C   0  0
  -10.3932    7.5034    0.0000 F   0  0
   -7.7951    7.5050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 21  1  0
M  END
> <name>
CCI_2022

> <id>
33229

> <plate>
HYCPK24636

> <well>
K11

> <supplier_cmpd_name>
NVR 3-778

> <ctcr_id>
14560

> <supplier_cmpd_id>
HY-124600

> <smiles>
OC1CCN(CC1)S(=O)(=O)c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124600,"NVR 3-778","NVR 3-778"}

> <pdid>
PD157166

> <targets>
{HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.2490  -14.9014    0.0000 C   0  0
    4.0964  -13.6637    0.0000 N   0  0
    5.5919  -13.7792    0.0000 C   0  0
    3.4487  -12.3098    0.0000 C   0  0
    4.2965  -11.0714    0.0000 C   0  0
    3.6488   -9.7176    0.0000 C   0  0
    4.4967   -8.4792    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 N   0  0
   -3.9111    8.2477    0.0000 C   0  0
   -1.3132    8.2519    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 18 26  2  0
 26 27  1  0
 27 28  2  0
 28 16  1  0
 28 29  1  0
 29 14  2  0
M  END
> <name>
CCI_2022

> <id>
33230

> <plate>
HYCPK24638

> <well>
I3

> <supplier_cmpd_name>
AT791

> <ctcr_id>
14860

> <supplier_cmpd_id>
HY-124603

> <smiles>
CN(C)CCCOc1ccc(cc1)c2oc3cc(OCCCN(C)C)ccc3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124603,AT791,AT791}

> <pdid>
PD157176

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    6.3990    1.4998    0.0000 Cl  0  0
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -1.2996   -2.2502    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.2499   -1.3728    0.0000 C   0  0
   -6.2543   -0.2587    0.0000 C   0  0
   -5.5052    1.0408    0.0000 C   0  0
   -6.1126    2.4104    0.0000 C   0  0
   -5.2299    3.6232    0.0000 N   0  0
   -4.0377    0.7299    0.0000 S   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 15  1  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
CCI_2022

> <id>
33231

> <plate>
HYCPK24642

> <well>
P11

> <supplier_cmpd_name>
CCT365623 (hydrochloride)

> <ctcr_id>
15494

> <supplier_cmpd_id>
HY-124674A

> <smiles>
Cl.CS(=O)(=O)c1cc(cc(c1)S(=O)(=O)c2ccc(CN)s2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-124674A,"CCT365623 (hydrochloride)","CCT365623 (hydrochloride)"}

> <pdid>
PD055105

> <targets>
{Akt,EGFR,Monoamine Oxidase,TGF-beta/Smad}

> <classes>
{JAK/STAT Signaling,Neuronal Signaling,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5244    2.0171    0.0000 C   0  0
    2.2987    3.5009    0.0000 C   0  0
    3.4681    4.4402    0.0000 C   0  0
    3.2395    5.9227    0.0000 C   0  0
    1.8413    6.4659    0.0000 C   0  0
    1.6126    7.9484    0.0000 F   0  0
    0.6718    5.5266    0.0000 C   0  0
   -0.7283    6.0672    0.0000 N   0  3
   -1.8965    5.1263    0.0000 O   0  0
   -0.9596    7.5493    0.0000 O   0  5
    0.9004    4.0442    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -2.3073    3.4959    0.0000 O   0  0
   -3.9246    1.4620    0.0000 C   0  0
   -5.0993    2.3948    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.3993   -2.9127    0.0000 C   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.1982   -5.5053    0.0000 C   0  0
    0.3489   -6.7417    0.0000 C   0  0
   -1.1465   -6.6245    0.0000 C   0  0
   -1.9957   -7.8609    0.0000 F   0  0
   -1.7926   -5.2708    0.0000 C   0  0
   -3.2886   -5.1504    0.0000 N   0  3
   -3.9329   -3.7958    0.0000 O   0  0
   -4.1400   -6.3854    0.0000 O   0  5
   -0.9434   -4.0343    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14  5  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  2  0
 34 25  1  0
M  CHG  4  11   1  13  -1  31   1  33  -1
M  END
> <name>
CCI_2022

> <id>
33232

> <plate>
HYCPK24638

> <well>
O20

> <supplier_cmpd_name>
VLX1570

> <ctcr_id>
13525

> <supplier_cmpd_id>
HY-12471

> <smiles>
O=C1/C(=C/c2ccc(F)c([N+](=O)[O-])c2)/CN(C(=O)C=C)CC/C/1=C\c1ccc(F)c([N+](=O)[O-])c1

> <pd_targets>
{USP14}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",Deubiquitination,"Ub-specific processing proteases"}

> <broad_targets>
{}

> <broad_moa>
{"deubiquitinase inhibitor"}

> <synonyms>
{VLX1570,UNII-K6067N5M6N,UNIIK6067N5M6N,K6067N5M6N,1431280-51-1,1431280511,VLX-1570,CHEMBL4441423,SCHEMBL17873944,EX-A2408,EXA2408,s8288,ZINC207260782,CCG-269441,CCG269441,CS-5402,CS5402,HY-12471,HY12
471,1956378-23-6,1956378236,T4067}

> <pdid>
PD053937

> <targets>
{DUB,Deubiquitinase}

> <classes>
{Ubiquitination,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71523377}

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    0.0000    4.5092    0.0000 C   0  0
    0.0000    3.0092    0.0000 C   0  0
   -1.2939    2.2569    0.0000 C   0  0
   -2.7233    2.7083    0.0000 C   0  0  1  0  0  0
   -3.1919    4.1332    0.0000 O   0  0
   -3.6110    1.4895    0.0000 C   0  0  2  0  0  0
   -4.3446    2.7979    0.0000 C   0  0
   -4.3307    0.1875    0.0000 C   0  0
   -3.5774   -1.1097    0.0000 O   0  0
   -2.7233    0.2859    0.0000 C   0  0
   -1.2939    0.7523    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    1.2939    0.7523    0.0000 C   0  0  2  0  0  0
    2.5736    1.5349    0.0000 C   0  0
    1.2608   -0.7473    0.0000 O   0  0
    1.2939    2.2569    0.0000 C   0  0
    2.7985    2.2569    0.0000 C   0  0
    2.0462    3.5508    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11  3  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 14 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
M  END
> <name>
CCI_2022

> <id>
33233

> <plate>
HYCPK24638

> <well>
O6

> <supplier_cmpd_name>
Illudin S

> <ctcr_id>
14928

> <supplier_cmpd_id>
HY-125098

> <smiles>
CC1=C2[C@@H](O)[C@](C)(CO)C=C2C(=O)[C@](C)(O)C13CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125098,"Illudin S","Illudin S"}

> <pdid>
PD017805

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 51 55  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -7.7943    1.4876    0.0000 O   0  0
   -9.1017    3.7333    0.0000 C   0  0  2  0  0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -12.9996    2.9726    0.0000 C   0  0
  -14.2999    3.7205    0.0000 C   0  0
  -14.3023    5.2205    0.0000 C   0  0
  -13.0045    5.9726    0.0000 C   0  0
  -11.7042    5.2247    0.0000 C   0  0
  -15.6017    5.9715    0.0000 C   0  0
  -16.9008    5.2216    0.0000 O   0  0
  -15.6020    7.4723    0.0000 N   0  0
  -16.9014    8.2233    0.0000 C   0  0
  -16.9017    9.7241    0.0000 C   0  0
  -18.2011   10.4751    0.0000 S   0  0
  -18.2014   11.9751    0.0000 O   0  0
  -19.5002   11.2251    0.0000 O   0  0
  -19.5003    9.7253    0.0000 O   0  0
   -9.1068    5.2340    0.0000 C   0  0
  -10.4073    5.9816    0.0000 C   0  0
  -10.4102    7.4816    0.0000 C   0  0
   -9.1127    8.2342    0.0000 C   0  0
   -7.8122    7.4867    0.0000 C   0  0
   -7.8092    5.9867    0.0000 C   0  0
   -9.1156    9.7349    0.0000 C   0  0
  -10.4150   10.4845    0.0000 C   0  0
  -10.4155   11.9845    0.0000 C   0  0
   -9.1168   12.7350    0.0000 C   0  0
   -7.8175   11.9855    0.0000 C   0  0
   -7.8169   10.4855    0.0000 C   0  0
   -9.1173   14.2358    0.0000 C   0  0
  -10.4162   14.9862    0.0000 C   0  0
   -7.8184   14.9859    0.0000 C   0  0
   -9.1172   15.7358    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 17 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 13 50  1  0
 50 51  2  0
 51 10  1  0
M  END
> <name>
CCI_2022

> <id>
33234

> <plate>
HYCPK24639

> <well>
P14

> <supplier_cmpd_name>
LGD-6972

> <ctcr_id>
15095

> <supplier_cmpd_id>
HY-12525

> <smiles>
Cc1cc(C)c(c(C)c1)c2ccc(NC(=O)[C@H](Cc3ccc(cc3)C(=O)NCCS(=O)(=O)O)c4ccc(cc4)c5ccc(cc5)C(C)(C)C)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12525,LGD-6972,LGD-6972}

> <pdid>
PD101944

> <targets>
{Glucagon Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1901    2.5061    0.0000 O   0  0
   -7.1014    3.6985    0.0000 P   0  0
   -8.5889    3.5052    0.0000 O   0  0
   -7.6779    2.3137    0.0000 O   0  0
   -6.5252    5.0844    0.0000 C   0  0
   -7.4366    6.2768    0.0000 P   0  0
   -6.8607    7.6619    0.0000 O   0  0
   -8.9241    6.0834    0.0000 O   0  0
   -8.3480    7.4682    0.0000 O   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 O   0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9973   -3.8571    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4969   -0.7388    0.0000 C   0  0
    7.7985   -1.4844    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    6.5072   -3.7388    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 16 27  1  0
 27 28  1  6
 27 29  1  0
 29 14  1  0
 29 30  1  6
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 36 37  1  0
M  END
> <name>
CCI_2022

> <id>
33235

> <plate>
HYCPK24638

> <well>
I5

> <supplier_cmpd_name>
AB-680

> <ctcr_id>
14862

> <supplier_cmpd_id>
HY-125286

> <smiles>
C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c4ccccc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125286,AB-680,AB-680}

> <pdid>
PD125978

> <targets>
{CD73}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 82 90  0  0  1  0            999 V2000
    7.9621    2.6108    0.0000 C   0  0
    6.4621    2.6077    0.0000 N   0  0
    5.7135    1.3069    0.0000 C   0  0  1  0  0  0
    6.4658    0.0092    0.0000 C   0  0
    4.2127    1.3039    0.0000 C   0  0
    3.4605    2.6016    0.0000 O   0  0
    3.4641    0.0031    0.0000 N   0  0
    1.9598    0.0000    0.0000 C   0  0  1  0  0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 N   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0  1  0  0  0
   -2.3606   -2.5278    0.0000 C   0  0
   -1.5768   -3.8068    0.0000 C   0  0
   -0.1183   -3.4566    0.0000 C   0  0  2  0  0  0
    0.0000   -1.9598    0.0000 N   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.4465   -2.4465    0.0000 O   0  0
    1.0227   -4.4277    0.0000 C   0  0
    0.7514   -5.9029    0.0000 O   0  0
    2.4369   -3.9252    0.0000 N   0  0
    3.5798   -4.8979    0.0000 C   0  0
    4.9940   -4.3954    0.0000 C   0  0
    6.1377   -5.3659    0.0000 C   0  0
    7.5501   -4.8608    0.0000 C   0  0
    7.8189   -3.3851    0.0000 C   0  0
    6.6752   -2.4145    0.0000 C   0  0
    5.2628   -2.9196    0.0000 C   0  0
    3.3084   -6.3739    0.0000 C   0  0
    4.4490   -7.3482    0.0000 C   0  0
    4.1757   -8.8231    0.0000 C   0  0
    2.7618   -9.3238    0.0000 C   0  0
    1.6211   -8.3497    0.0000 C   0  0
    1.8944   -6.8748    0.0000 C   0  0
    0.0000    3.4641    0.0000 S   0  0
   -1.2993    4.2137    0.0000 O   0  0
   -1.2989    2.7139    0.0000 O   0  0
    1.2993    4.2154    0.0000 C   0  0
    2.5988    3.4662    0.0000 C   0  0
    3.8973    4.2170    0.0000 C   0  0
    3.8964    5.7170    0.0000 C   0  0
    2.5969    6.4662    0.0000 C   0  0
    1.2983    5.7154    0.0000 C   0  0
    2.5959    7.9670    0.0000 S   0  0
    1.2961    8.7158    0.0000 O   0  0
    1.2975    7.2160    0.0000 O   0  0
    3.8947    8.7191    0.0000 N   0  0
    5.1113    7.8222    0.0000 C   0  0
    6.5982    8.0199    0.0000 C   0  0
    7.5098    9.2110    0.0000 C   0  0  1  0  0  0
    8.9865    8.9398    0.0000 C   0  0
    9.7006   10.2589    0.0000 C   0  0
    8.6667   11.3457    0.0000 C   0  0  2  0  0  0
    7.3121   10.6980    0.0000 N   0  0
    6.1209   11.6096    0.0000 C   0  0
    6.5073   13.0590    0.0000 O   0  0
    4.6340   11.4119    0.0000 C   0  0  2  0  0  0
    3.7224   10.2207    0.0000 C   0  0
    3.8828   12.7152    0.0000 N   0  0
    2.3820   12.7173    0.0000 C   0  0
    1.6306   11.4190    0.0000 O   0  0
    1.6326   14.0176    0.0000 C   0  0  2  0  0  0
    2.3839   15.3158    0.0000 C   0  0
    0.1317   14.0197    0.0000 N   0  0
   -0.6173   15.3192    0.0000 C   0  0
    8.9353   12.8196    0.0000 C   0  0
   10.3479   13.3241    0.0000 O   0  0
    7.7917   13.7916    0.0000 N   0  0
    8.0608   15.2682    0.0000 C   0  0
    6.9173   16.2402    0.0000 C   0  0
    7.1841   17.7163    0.0000 C   0  0
    6.0392   18.6854    0.0000 C   0  0
    4.6274   18.1785    0.0000 C   0  0
    4.3606   16.7024    0.0000 C   0  0
    5.5054   15.7333    0.0000 C   0  0
    9.4741   15.7729    0.0000 C   0  0
    9.7457   17.2482    0.0000 C   0  0
   11.1590   17.7508    0.0000 C   0  0
   12.3009   16.7781    0.0000 C   0  0
   12.0294   15.3029    0.0000 C   0  0
   10.6161   14.8003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
 16 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 10 36  1  0
 36 37  2  0
 36 38  2  0
 36 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 43 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 51  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 48  1  0
 58 60  1  6
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  1
 63 65  1  0
 65 66  1  0
 54 67  1  6
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 71  1  0
 70 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 77  1  0
M  END
> <name>
CCI_2022

> <id>
33236

> <plate>
HYCPK24640

> <well>
P11

> <supplier_cmpd_name>
APG-1387

> <ctcr_id>
15250

> <supplier_cmpd_id>
HY-125593

> <smiles>
CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)S(=O)(=O)c5cccc(c5)S(=O)(=O)N6CC[C@H]7CC[C@H](N7C(=O)[C@H](C6)NC(=O)[C@H](C)NC)C(=O)NC(c8ccccc8)c9ccccc9

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125593,APG-1387,APG-1387}

> <pdid>
PD143862

> <targets>
{Apoptosis,IAP}

> <classes>
{Apoptosis}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 N   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 Cl  0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  6 17  2  0
 17  2  1  0
 17 18  1  0
  4 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
CCI_2022

> <id>
33237

> <plate>
HYCPK24637

> <well>
P18

> <supplier_cmpd_name>
Sigma-1 receptor antagonist 1

> <ctcr_id>
14781

> <supplier_cmpd_id>
HY-125821

> <smiles>
Cc1nc(nc(OCCCN2CCCCC2)c1Cl)c3ccc(Cl)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-125821,"Sigma-1 receptor antagonist 1","Sigma-1 receptor antagonist 1"}

> <pdid>
PD126139

> <targets>
{Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0130    0.0000 F   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
    0.0140    5.9954    0.0000 C   0  0
    1.3156    6.7409    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
   -3.8805   -1.4410    0.0000 F   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.5532   -4.4223    0.0000 F   0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  3  0
  8 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26  5  1  0
 26 19  2  0
M  END
> <name>
CCI_2022

> <id>
33238

> <plate>
HYCPK24633

> <well>
O22

> <supplier_cmpd_name>
Belzutifan

> <ctcr_id>
14036

> <supplier_cmpd_id>
HY-125840

> <smiles>
CS(=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[C@@H](F)[C@@H](F)[C@@H](O)c13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PT2977,MK-6482,HY-125840,Belzutifan,Belzutifan}

> <pdid>
PD126131

> <targets>
{HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    5.1889   -6.0101    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    2.6295   -4.4850    0.0000 C   0  0
    1.3293   -5.2329    0.0000 C   0  0
    1.3269   -6.7329    0.0000 C   0  0
    0.0471   -5.9504    0.0000 F   0  0
    1.3597   -8.2326    0.0000 F   0  0
    2.6247   -7.4850    0.0000 C   0  0
    3.9250   -6.7370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  7  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25  2  1  0
M  END
> <name>
CCI_2022

> <id>
33239

> <plate>
HYCPK24633

> <well>
O16

> <supplier_cmpd_name>
LysRs-IN-2

> <ctcr_id>
14030

> <supplier_cmpd_id>
HY-126130

> <smiles>
OC1(CNC(=O)C2=CC(=O)c3cc(F)ccc3O2)CCC(F)(F)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126130,LysRs-IN-2,LysRs-IN-2}

> <pdid>
PD121645

> <targets>
{Aminoacyl-tRNA Synthetase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 Cl  0  0
    3.8863    5.2585    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 Cl  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6011   -3.0008    0.0000 N   0  3
   -3.9013   -3.7490    0.0000 O   0  0
   -1.3034   -3.7531    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26  7  1  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
M  CHG  2  28   1  30  -1
M  END
> <name>
CCI_2022

> <id>
33240

> <plate>
HYCPK24638

> <well>
O4

> <supplier_cmpd_name>
JH-RE-06

> <ctcr_id>
14926

> <supplier_cmpd_id>
HY-126214

> <smiles>
CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-126214,JH-RE-06,JH-RE-06}

> <pdid>
PD125973

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4996    0.0000 C   0  0  2  0  0  0
   -1.3132   -8.2519    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -5.2238  -11.9937    0.0000 F   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -7.8189  -10.4824    0.0000 N   0  0
   -9.1150   -9.7257    0.0000 S   0  0
  -10.4181  -10.4685    0.0000 O   0  0
   -9.1072   -8.2257    0.0000 O   0  0
  -10.4100   -8.9688    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -7.8063   -7.4847    0.0000 F   0  0
   -5.2082   -7.4937    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
 29 17  1  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
CCI_2022

> <id>
33241

> <plate>
HYCPK24640

> <well>
P18

> <supplier_cmpd_name>
Asivatrep

> <ctcr_id>
15256

> <supplier_cmpd_id>
HY-12777

> <smiles>
CCCc1nc(ccc1\C=C\C(=O)N[C@H](C)c2cc(F)c(NS(=O)(=O)C)c(F)c2)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PAC-14028,HY-12777,Asivatrep,Asivatrep}

> <pdid>
PD058063

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0  1  0  0  0
   -6.4964   -0.7591    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
   -9.1025   -0.7622    0.0000 O   0  0
  -10.4026   -1.5103    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9110   -8.2478    0.0000 C   0  0
   -1.3132   -8.2519    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  2  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
33242

> <plate>
HYCPK24638

> <well>
O11

> <supplier_cmpd_name>
Complement C5-IN-1

> <ctcr_id>
14915

> <supplier_cmpd_id>
HY-128342

> <smiles>
COc1cc(C(=O)O)c(NC(=O)N[C@@H](C)c2ccccc2OC)cc1OCCCC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-128342,"Complement C5-IN-1","Complement C5-IN-1"}

> <pdid>
PD128869

> <targets>
{Complement System}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 46  0  0  1  0            999 V2000
   19.0894    0.2961    0.0000 N   0  0
   17.6212   -0.0109    0.0000 C   0  0
   17.1530   -1.4360    0.0000 C   0  0
   15.6847   -1.7430    0.0000 C   0  0
   14.6847   -0.6250    0.0000 C   0  0
   13.1855   -0.6203    0.0000 N   0  0
   12.7475    0.8010    0.0000 C   0  0
   13.9431    1.6855    0.0000 C   0  0
   15.1529    0.8001    0.0000 C   0  0
   16.6212    1.1071    0.0000 C   0  0
   11.3226    1.2724    0.0000 C   0  0
   10.2028    0.2743    0.0000 O   0  0
   11.0175    2.7419    0.0000 N   0  0
    9.5926    3.2133    0.0000 C   0  0
    9.2856    4.6816    0.0000 C   0  0
    7.8605    5.1498    0.0000 C   0  0
    6.7425    4.1497    0.0000 C   0  0
    5.2521    4.3116    0.0000 N   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.7489    1.9360    0.0000 C   0  0
    7.0495    2.6815    0.0000 C   0  0
    8.4746    2.2133    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0  1  0  0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6581   -2.9476    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
 10  2  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 21 22  2  0
 22 14  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 30  1  0
 40 35  1  0
M  END
> <name>
CCI_2022

> <id>
33243

> <plate>
HYCPK24642

> <well>
P6

> <supplier_cmpd_name>
DC0-NH2

> <ctcr_id>
15501

> <supplier_cmpd_id>
HY-129379

> <smiles>
Nc1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4[nH]c(cc4c3)C(=O)N5C[C@@H](CCl)c6c5cc(O)c7ccccc67

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129379,DC0-NH2,DC0-NH2}

> <pdid>
PD126005

> <targets>
{ADC Cytotoxin}

> <classes>
{Antibody-drug Conjugate/ADC Related}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  3
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
   -2.7343   -2.9815    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0  2  0  0  0
   -4.8054   -4.6666    0.0000 C   0  0
   -3.9195   -5.8781    0.0000 O   0  0
   -4.5249   -7.2514    0.0000 P   0  0
   -3.6396   -8.4623    0.0000 S   0  0
   -6.0162   -7.4132    0.0000 O   0  0
   -5.1307   -8.6237    0.0000 O   0  5
   -4.9530   -1.9978    0.0000 C   0  0  1  0  0  0
   -6.4451   -1.8434    0.0000 O   0  0
   -3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
   -4.2566    0.5871    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10  8  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  1
 19 21  1  0
 21 10  1  0
 21 22  1  6
M  CHG  2   8   1  18  -1
M  END
> <name>
CCI_2022

> <id>
33244

> <plate>
HYCPK24638

> <well>
O13

> <supplier_cmpd_name>
Sulfo-ara-F-NMN

> <ctcr_id>
14917

> <supplier_cmpd_id>
HY-129522

> <smiles>
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=S)(O)[O-])[C@@H](O)[C@@H]2F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CZ-48,HY-129522,Sulfo-ara-F-NMN,Sulfo-ara-F-NMN}

> <pdid>

> <targets>
{Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1904    2.5053    0.0000 O   0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -7.6962   -2.0094    0.0000 O   0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -3.7133   -3.0463    0.0000 O   0  0
   -6.3209   -3.1248    0.0000 C   0  0
   -7.5941   -3.9178    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  6
 16 18  1  0
 18 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  3  0
M  END
> <name>
CCI_2022

> <id>
33245

> <plate>
HYCPK24644

> <well>
P4

> <supplier_cmpd_name>
NITD008

> <ctcr_id>
15747

> <supplier_cmpd_id>
HY-12957

> <smiles>
Nc1ncnc2c1ccn2[C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)C#C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7-Deaza-2'-C-acetylene-adenosine,HY-12957,NITD008,NITD008}

> <pdid>
PD080362

> <targets>
{DNA/RNA Synthesis,Influenza Virus}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 83 91  0  0  1  0            999 V2000
   -0.5256   -8.1374    0.0000 N   0  0
   -0.4084   -6.6420    0.0000 C   0  0
   -1.6452   -5.7933    0.0000 O   0  0
    0.9462   -5.9958    0.0000 C   0  0
    2.1836   -6.8450    0.0000 C   0  0
    3.5382   -6.1988    0.0000 C   0  0  2  0  0  0
    3.6523   -4.7023    0.0000 N   0  0
    2.4139   -3.8545    0.0000 C   0  0
    1.0614   -4.5031    0.0000 O   0  0
    2.5278   -2.3606    0.0000 C   0  0  2  0  0  0
    3.8068   -1.5768    0.0000 C   0  0
    3.4566   -0.1183    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0  2  0  0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 N   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0  2  0  0  0
   -2.4517   -2.4474    0.0000 N   0  0
   -3.9008   -2.0569    0.0000 C   0  0
   -4.2865   -0.6073    0.0000 O   0  0
   -4.9642   -3.1160    0.0000 C   0  0
   -6.4303   -2.8659    0.0000 C   0  0
   -7.1106   -4.2019    0.0000 C   0  0
   -8.5595   -4.5901    0.0000 C   0  0
   -8.9477   -6.0390    0.0000 C   0  0
   -7.8870   -7.0997    0.0000 C   0  0
   -6.4381   -6.7114    0.0000 C   0  0
   -6.0499   -5.2625    0.0000 C   0  0
   -4.7140   -4.5821    0.0000 N   0  0
  -10.3974   -6.4275    0.0000 C   0  0
  -10.7851   -7.8765    0.0000 F   0  0
   -9.3365   -7.4880    0.0000 F   0  0
  -11.4593   -5.3670    0.0000 P   0  0
  -12.9082   -5.7552    0.0000 O   0  0
  -11.0716   -3.9179    0.0000 O   0  0
  -12.5202   -4.3065    0.0000 O   0  0
    0.0000   -1.9598    0.0000 C   0  0
    0.0000   -3.4598    0.0000 O   0  0
    1.3858   -1.3858    0.0000 N   0  0
   -2.4517    2.4473    0.0000 C   0  0
   -2.0659    3.8969    0.0000 O   0  0
   -3.9008    2.0569    0.0000 C   0  0
   -4.9642    3.1159    0.0000 C   0  0
   -6.4134    2.7255    0.0000 C   0  0
   -7.4768    3.7845    0.0000 C   0  0
   -8.9259    3.3941    0.0000 C   0  0
   -9.9893    4.4532    0.0000 C   0  0
  -11.0527    5.5122    0.0000 C   0  0
  -12.1161    6.5713    0.0000 C   0  0
  -13.5642    6.1801    0.0000 C   0  0
  -14.6270    7.2386    0.0000 C   0  0
  -14.2417    8.6883    0.0000 C   0  0
  -12.7936    9.0795    0.0000 C   0  0
  -12.1160   10.4168    0.0000 C   0  0
  -12.7998   11.7518    0.0000 O   0  0
  -10.6340   10.1851    0.0000 N   0  0
  -10.3963    8.7041    0.0000 C   0  0
  -11.7308    8.0210    0.0000 C   0  0
   -9.5749   11.2485    0.0000 C   0  0
   -8.1583   10.7502    0.0000 C   0  0
   -7.0228   11.7303    0.0000 C   0  0
   -7.3039   13.2038    0.0000 C   0  0
   -6.1685   14.1839    0.0000 O   0  0
   -8.7205   13.6970    0.0000 N   0  0
   -9.8560   12.7169    0.0000 C   0  0
  -11.2727   13.2097    0.0000 O   0  0
    4.7766   -7.0467    0.0000 C   0  0
    6.1291   -6.3980    0.0000 O   0  0
    4.6625   -8.5431    0.0000 N   0  0
    5.9009   -9.3910    0.0000 C   0  0
    5.7868  -10.8875    0.0000 C   0  0
    7.0233  -11.7367    0.0000 C   0  0
    6.9062  -13.2321    0.0000 C   0  0
    5.5526  -13.8784    0.0000 C   0  0
    4.3160  -13.0293    0.0000 C   0  0
    4.4331  -11.5339    0.0000 C   0  0
    7.2541   -8.7420    0.0000 C   0  0
    8.4933   -9.5873    0.0000 C   0  0
    9.8450   -8.9368    0.0000 C   0  0
    9.9574   -7.4410    0.0000 C   0  0
    8.7183   -6.5957    0.0000 C   0  0
    7.3667   -7.2462    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
 10  8  1  1
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 18 38  1  0
 38 39  2  0
 38 40  1  0
 40 10  1  0
 40 13  1  0
 16 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  3  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 50  1  0
 59 54  2  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 60  1  0
 66 67  2  0
  6 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 71 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 78  1  0
M  END
> <name>
CCI_2022

> <id>
33246

> <plate>
HYCPK24646

> <well>
G14

> <supplier_cmpd_name>
SD-36

> <ctcr_id>
15924

> <supplier_cmpd_id>
HY-129602

> <smiles>
NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C[C@H](NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O)N12)C(=O)CCCCCC#Cc5cccc6C(=O)N(Cc56)C7CCC(=O)NC7=O)C(=O)NC(c8ccccc8)c9ccccc9

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129602,SD-36,SD-36}

> <pdid>
PD131713

> <targets>
{Apoptosis,PROTAC,STAT}

> <classes>
{Apoptosis,JAK/STAT Signaling,PROTAC,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
    4.2164    1.2947    0.0000 C   0  0
    3.4641   -0.0030    0.0000 C   0  0
    4.2123   -1.3031    0.0000 O   0  0
    1.9598    0.0000    0.0000 N   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0  1  0  0  0
   -2.5278    2.3606    0.0000 C   0  0
   -3.8068    1.5768    0.0000 C   0  0
   -3.4566    0.1183    0.0000 C   0  0  2  0  0  0
   -1.9598    0.0000    0.0000 N   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.4465   -2.4465    0.0000 O   0  0
    0.0000   -1.9598    0.0000 C   0  0  2  0  0  0
    1.3858   -1.3858    0.0000 C   0  0
   -0.0030   -3.4641    0.0000 N   0  0
    1.2947   -4.2180    0.0000 C   0  0
    2.5955   -3.4710    0.0000 O   0  0
    1.2917   -5.7188    0.0000 C   0  0
    2.5017   -6.5836    0.0000 C   0  0
    2.0324   -8.0074    0.0000 C   0  0
    2.7771   -9.3095    0.0000 C   0  0
    2.0218  -10.6055    0.0000 C   0  0
    0.5218  -10.5994    0.0000 C   0  0
   -0.2229   -9.2973    0.0000 C   0  0
    0.5324   -8.0013    0.0000 C   0  0
    0.0747   -6.5737    0.0000 N   0  0
    2.7669  -11.9083    0.0000 C   0  0
    2.0112  -13.2040    0.0000 F   0  0
    1.2669  -11.9019    0.0000 F   0  0
    4.2677  -11.9153    0.0000 P   0  0
    5.0124  -13.2174    0.0000 O   0  0
    5.0234  -10.6196    0.0000 O   0  0
    5.7677  -11.9217    0.0000 O   0  0
   -4.4277   -1.0227    0.0000 C   0  0
   -5.9029   -0.7514    0.0000 O   0  0
   -3.9252   -2.4369    0.0000 N   0  0
   -4.8979   -3.5798    0.0000 C   0  0  1  0  0  0
   -6.3734   -3.3054    0.0000 C   0  0
   -6.8744   -1.8906    0.0000 C   0  0
   -8.3499   -1.6161    0.0000 C   0  0
   -8.8506   -0.2022    0.0000 O   0  0
   -9.3244   -2.7564    0.0000 N   0  0
   -4.3954   -4.9940    0.0000 C   0  0
   -2.9201   -5.2653    0.0000 O   0  0
   -5.3681   -6.1369    0.0000 N   0  0
   -4.8656   -7.5511    0.0000 C   0  0
   -5.8383   -8.6940    0.0000 C   0  0
   -5.3381  -10.1082    0.0000 C   0  0
   -6.3127  -11.2485    0.0000 C   0  0
   -7.7875  -10.9747    0.0000 C   0  0
   -8.2877   -9.5606    0.0000 C   0  0
   -7.3132   -8.4203    0.0000 C   0  0
   -3.3896   -7.8225    0.0000 C   0  0
   -2.8848   -9.2351    0.0000 C   0  0
   -1.4092   -9.5044    0.0000 C   0  0
   -0.4382   -8.3611    0.0000 C   0  0
   -0.9428   -6.9485    0.0000 C   0  0
   -2.4184   -6.6793    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  4  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  1  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 10 35  1  6
 35 36  2  0
 35 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 38 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 47 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
M  END
> <name>
CCI_2022

> <id>
33247

> <plate>
HYCPK24646

> <well>
G12

> <supplier_cmpd_name>
SI-109

> <ctcr_id>
15922

> <supplier_cmpd_id>
HY-129603

> <smiles>
CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(c5ccccc5)c6ccccc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129603,SI-109,SI-109}

> <pdid>

> <targets>
{Ligand for Target Protein for PROTAC,STAT}

> <classes>
{JAK/STAT Signaling,PROTAC,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -5.8115    3.2062    0.0000 C   0  0
   -5.4066    4.1206    0.0000 O   0  0
   -5.5360    0.6208    0.0000 C   0  0
   -7.0274    0.4605    0.0000 Cl  0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.6149    4.2034    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0  1  0  0  0
   -1.6199    3.9798    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  1
 16 18  1  0
 18  9  1  0
 18 19  1  1
M  END
> <name>
CCI_2022

> <id>
33248

> <plate>
HYCPK24635

> <well>
O13

> <supplier_cmpd_name>
ALS-8112

> <ctcr_id>
14433

> <supplier_cmpd_id>
HY-12983

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-12983,ALS-8112,ALS-8112}

> <pdid>
PD063365

> <targets>
{RSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
   -1.4474   -6.5907    0.0000 C   0  0
   -0.5635   -5.3788    0.0000 C   0  0
   -1.1716   -4.0076    0.0000 C   0  0
    0.9289   -5.5374    0.0000 C   0  0
    1.5369   -6.9087    0.0000 O   0  0
    1.8132   -4.3249    0.0000 O   0  0
    3.3056   -4.4835    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    5.6828   -3.4300    0.0000 C   0  0
    6.2723   -2.6223    0.0000 Cl  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.2566    0.5871    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4430   -1.8404    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    6.1718    0.7439    0.0000 O   0  0
    8.5462   -0.3118    0.0000 C   0  0
    9.1565    1.0584    0.0000 C   0  0
    9.4281   -1.5252    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 12 22  1  1
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 22  1  0
 27 28  2  0
 25 29  1  0
M  END
> <name>
CCI_2022

> <id>
33249

> <plate>
HYCPK24635

> <well>
O12

> <supplier_cmpd_name>
Lumicitabine

> <ctcr_id>
14432

> <supplier_cmpd_id>
HY-12983A

> <smiles>
CC(C)C(=O)OC[C@@]1(CCl)O[C@H]([C@H](F)[C@@H]1OC(=O)C(C)C)N2C=CC(=NC2=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ALS-008176,ALS-8176,HY-12983A,Lumicitabine,Lumicitabine}

> <pdid>
PD101762

> <targets>
{RSV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    5.2007   -2.2289    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    3.7210    4.2626    0.0000 C   0  0
    5.0723    3.6095    0.0000 S   0  0
    6.3134    4.4519    0.0000 O   0  0
    5.1818    2.1135    0.0000 O   0  0
    6.4225    2.9561    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.1558   -3.0222    0.0000 C   0  0
    0.0836   -3.8671    0.0000 N   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3303   -4.5744    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -3.9477    1.5416    0.0000 N   0  0
   -5.0711    2.5356    0.0000 C   0  0
   -4.7720    4.0055    0.0000 C   0  0
   -5.8954    4.9995    0.0000 F   0  0
   -3.3495    4.4814    0.0000 C   0  0
   -2.2261    3.4874    0.0000 C   0  0
   -0.8038    3.9638    0.0000 F   0  0
    1.0125    5.5669    0.0000 C   0  0
   -0.3399    6.2158    0.0000 O   0  0
    2.2504    6.4140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 22 23  2  0
 21 24  2  0
 24  4  1  0
 24 18  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 13 33  1  0
 33 34  2  0
 33 35  1  0
M  END
> <name>
CCI_2022

> <id>
33250

> <plate>
HYCPK24646

> <well>
G10

> <supplier_cmpd_name>
PROTAC BRD4 ligand-1

> <ctcr_id>
15920

> <supplier_cmpd_id>
HY-129939

> <smiles>
CN1C=C2c3cc(CS(=O)(=O)C)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-129939,"PROTAC BRD4 ligand-1","PROTAC BRD4 ligand-1"}

> <pdid>
PD127482

> <targets>
{Epigenetic Reader Domain,Ligand for Target Protein for PROTAC}

> <classes>
{Epigenetics,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 69 76  0  0  1  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    7.7840   -6.0157    0.0000 C   0  0
    9.0856   -5.2700    0.0000 O   0  0
    7.7795   -7.5165    0.0000 N   0  0
    9.0765   -8.2716    0.0000 C   0  0
    9.0720   -9.7724    0.0000 C   0  0
   10.3690  -10.5276    0.0000 C   0  0
   10.3645  -12.0284    0.0000 C   0  0
   11.6615  -12.7835    0.0000 C   0  0
   12.9630  -12.0379    0.0000 O   0  0
   11.6570  -14.2844    0.0000 N   0  0
   12.9540  -15.0395    0.0000 C   0  0  2  0  0  0
   12.9495  -16.5403    0.0000 C   0  0
   11.6480  -17.2860    0.0000 O   0  0
   14.2465  -17.2955    0.0000 N   0  0
   15.5989  -16.6766    0.0000 C   0  0
   16.6008  -17.7929    0.0000 C   0  0  2  0  0  0
   18.0928  -17.6385    0.0000 O   0  0
   15.8487  -19.0907    0.0000 C   0  0
   14.3820  -18.7765    0.0000 C   0  0  1  0  0  0
   13.2573  -19.7663    0.0000 C   0  0
   13.5530  -21.2369    0.0000 O   0  0
   11.8350  -19.2872    0.0000 N   0  0
   10.7084  -20.2787    0.0000 C   0  0
    9.2861  -19.7996    0.0000 C   0  0
    8.1585  -20.7889    0.0000 C   0  0
    6.7380  -20.3072    0.0000 C   0  0
    6.4449  -18.8361    0.0000 C   0  0
    7.5723  -17.8467    0.0000 C   0  0
    8.9929  -18.3284    0.0000 C   0  0
    5.0236  -18.3541    0.0000 C   0  0
    4.6013  -16.9281    0.0000 S   0  0
    3.1015  -16.9065    0.0000 C   0  0
    2.6175  -18.3263    0.0000 N   0  0
    3.8182  -19.2253    0.0000 C   0  0
    3.8056  -20.7252    0.0000 C   0  0
   14.2578  -14.2961    0.0000 C   0  0
   15.5532  -15.0523    0.0000 C   0  0
   15.5605  -13.5525    0.0000 C   0  0
   14.2654  -12.7961    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -5.1926    1.5070    0.0000 F   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -4.8809    7.4735    0.0000 O   0  0
   -3.3892    7.6303    0.0000 C   0  0
   -2.7791    6.2599    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  2  0
 40 41  1  0
 17 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
  4 46  2  0
 46 47  1  0
 47 48  2  0
 48  2  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 55  1  0
 64 60  2  0
 52 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 49  1  0
 69 65  1  0
M  END
> <name>
CCI_2022

> <id>
33251

> <plate>
HYCPK24646

> <well>
G8

> <supplier_cmpd_name>
PROTAC EED degrader-2

> <ctcr_id>
15936

> <supplier_cmpd_id>
HY-130615

> <smiles>
Cc1nc(CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)ccc1c5cnc(NCc6c(F)ccc7OCCc67)n8cnnc58

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130615,"PROTAC EED degrader-2","PROTAC EED degrader-2"}

> <pdid>
PD142024

> <targets>
{Histone Methyltransferase,PROTAC}

> <classes>
{Epigenetics,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 64 70  0  0  0  0            999 V2000
   -7.6236   -1.9801    0.0000 C   0  0
   -8.0474   -3.4190    0.0000 N   0  0
   -9.5063   -3.7711    0.0000 C   0  0
  -10.5414   -2.6844    0.0000 C   0  0
  -12.0004   -3.0365    0.0000 O   0  0
  -13.0355   -1.9498    0.0000 C   0  0
  -14.4944   -2.3019    0.0000 C   0  0
  -15.5295   -1.2152    0.0000 O   0  0
  -16.9885   -1.5673    0.0000 C   0  0
  -18.0236   -0.4806    0.0000 C   0  0
  -19.4825   -0.8327    0.0000 O   0  0
  -20.5176    0.2540    0.0000 C   0  0
  -21.9766   -0.0981    0.0000 C   0  0
  -23.0117    0.9886    0.0000 O   0  0
  -24.4706    0.6365    0.0000 C   0  0
  -25.5057    1.7232    0.0000 C   0  0
  -26.9646    1.3711    0.0000 O   0  0
  -27.9998    2.4578    0.0000 C   0  0
  -29.4587    2.1057    0.0000 C   0  0
  -30.4938    3.1924    0.0000 O   0  0
  -31.9527    2.8403    0.0000 C   0  0
  -32.9879    3.9270    0.0000 C   0  0
  -34.4468    3.5749    0.0000 N   0  0
  -35.4819    4.6616    0.0000 C   0  0
  -35.0557    6.0998    0.0000 C   0  0
  -36.0880    7.1881    0.0000 C   0  0
  -37.5466    6.8382    0.0000 C   0  0
  -37.9729    5.4000    0.0000 C   0  0
  -39.3263    4.7551    0.0000 C   0  0
  -40.6443    5.4711    0.0000 O   0  0
  -39.1308    3.2679    0.0000 N   0  0
  -40.2195    2.2350    0.0000 C   0  0
  -39.7558    0.8067    0.0000 C   0  0
  -40.7633   -0.3046    0.0000 C   0  0
  -42.2295    0.0122    0.0000 C   0  0
  -43.2369   -1.0991    0.0000 O   0  0
  -42.6881    1.4404    0.0000 N   0  0
  -41.6806    2.5517    0.0000 C   0  0
  -42.1389    3.9800    0.0000 O   0  0
  -37.6559    2.9943    0.0000 C   0  0
  -37.0103    1.6403    0.0000 O   0  0
  -36.9406    4.3118    0.0000 C   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    5.1520   -2.3564    0.0000 F   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 32  1  0
 38 39  2  0
 31 40  1  0
 40 41  2  0
 40 42  1  0
 42 24  1  0
 42 28  2  0
  2 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 50  2  0
 63 64  1  0
 64 52  1  0
 64 57  2  0
M  END
> <name>
CCI_2022

> <id>
33252

> <plate>
HYCPK24642

> <well>
O19

> <supplier_cmpd_name>
iRucaparib-AP6

> <ctcr_id>
15486

> <supplier_cmpd_id>
HY-130644

> <smiles>
CN(CCOCCOCCOCCOCCOCCOCCNc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12)Cc4ccc(cc4)c5[nH]c6cc(F)cc7C(=O)NCCc5c67

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-130644,iRucaparib-AP6,iRucaparib-AP6}

> <pdid>
PD127459

> <targets>
{PARP}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

127136  0  0  1  0            999 V2000
    6.9056    4.5744    0.0000 C   0  0
    6.6527    6.0529    0.0000 O   0  0
    5.2453    6.5743    0.0000 C   0  0  2  0  0  0
    4.0927    5.6144    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0  2  0  0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0  1  0  0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0  2  0  0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0  1  0  0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0  2  0  0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0  1  0  0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0  1  0  0  0
    4.0182   -3.2790    0.0000 O   0  0
    3.1659   -2.0447    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0  2  0  0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0  2  0  0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0  2  0  0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0  2  0  0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0  1  0  0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0  1  0  0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0  1  0  0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1613   -1.3445    0.0000 O   0  0
   -3.7708   -0.7819    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    3.5827    8.5707    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0  1  0  0  0
    6.1416    9.0153    0.0000 O   0  0
    5.8843   10.4939    0.0000 C   0  0
    4.4758   11.0097    0.0000 O   0  0
    7.0356   11.4568    0.0000 N   0  0
    6.7783   12.9354    0.0000 C   0  0
    7.9296   13.8982    0.0000 C   0  0
    7.6723   15.3768    0.0000 O   0  0
    8.8236   16.3397    0.0000 C   0  0
    8.5663   17.8183    0.0000 C   0  0
    9.7176   18.7811    0.0000 O   0  0
    9.4603   20.2597    0.0000 C   0  0
   10.6116   21.2226    0.0000 C   0  0
   10.3543   22.7012    0.0000 O   0  0
   11.5056   23.6640    0.0000 C   0  0
   11.2483   25.1426    0.0000 C   0  0
   12.3995   26.1055    0.0000 O   0  0
   12.1423   27.5841    0.0000 C   0  0
   13.2935   28.5469    0.0000 C   0  0
   13.0363   30.0255    0.0000 O   0  0
   14.1875   30.9884    0.0000 C   0  0
   13.9303   32.4670    0.0000 C   0  0
   15.0815   33.4298    0.0000 O   0  0
   14.8243   34.9084    0.0000 C   0  0
   15.9755   35.8713    0.0000 C   0  0
   15.7182   37.3499    0.0000 O   0  0
   16.8695   38.3127    0.0000 C   0  0
   16.6122   39.7913    0.0000 C   0  0
   17.7635   40.7542    0.0000 O   0  0
   17.5062   42.2328    0.0000 C   0  0
   18.6575   43.1956    0.0000 C   0  0
   18.4002   44.6742    0.0000 C   0  0
   16.9917   45.1900    0.0000 O   0  0
   19.5515   45.6371    0.0000 N   0  0
   19.2965   47.1153    0.0000 C   0  0
   20.4491   48.0752    0.0000 C   0  0
   21.8568   47.5570    0.0000 C   0  0
   23.0094   48.5170    0.0000 C   0  0
   24.4170   47.9988    0.0000 C   0  0
   25.5722   48.9569    0.0000 C   0  0
   26.9799   48.4365    0.0000 N   0  0
   27.3628   46.9993    0.0000 N   0  0
   28.8615   46.9365    0.0000 C   0  0
   29.6921   45.6866    0.0000 C   0  0
   29.1294   44.3015    0.0000 C   0  0
   30.0512   43.1183    0.0000 C   0  0
   31.5369   43.3250    0.0000 C   0  0
   32.6839   42.3596    0.0000 O   0  0
   33.9570   43.1527    0.0000 C   0  0
   35.3471   42.5889    0.0000 N   0  0
   33.5961   44.6086    0.0000 N   0  0
   32.1007   44.7150    0.0000 C   0  0
   31.1788   45.8983    0.0000 C   0  0
   29.3838   48.3418    0.0000 C   0  0
   30.7785   48.8940    0.0000 C   0  0
   31.9541   47.9623    0.0000 N   0  0
   30.9976   50.3779    0.0000 N   0  0
   29.8221   51.3096    0.0000 C   0  0
   28.4274   50.7574    0.0000 N   0  0
   28.2083   49.2735    0.0000 C   0  0
   24.6721   46.5207    0.0000 C   0  0
   23.5195   45.5607    0.0000 C   0  0
   22.1118   46.0789    0.0000 C   0  0
   20.9592   45.1189    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
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 27 28  1  0
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 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
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 39 40  1  0
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 37 60  1  6
 60 61  1  0
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 62 63  1  0
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 93 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
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 99100  1  0
100101  2  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
106107  1  0
107108  2  0
108109  1  0
109110  2  0
110111  1  0
111112  1  0
112113  1  0
112114  2  0
114115  1  0
115110  1  0
115116  2  0
116107  1  0
106117  1  0
117118  2  0
118119  1  0
118120  1  0
120121  2  0
121122  1  0
122123  2  0
123104  1  0
123117  1  0
102124  2  0
124125  1  0
125126  2  0
126100  1  0
126127  1  0
127 97  1  0
M  END
> <name>
CCI_2022

> <id>
33253

> <plate>
HYCPK24643

> <well>
P9

> <supplier_cmpd_name>
RMC-5552

> <ctcr_id>
15621

> <supplier_cmpd_id>
HY-132168

> <smiles>
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2C[C@@H](O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OC(=
O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N5CCc6cc(Cn7nc(c8ccc9oc(N)nc9c8)c%10c(N)ncnc7%10)ccc6C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-132168,RMC-5552,RMC-5552}

> <pdid>

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
    6.4908   -3.7717    0.0000 C   0  0
    5.1954   -3.0153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    3.8864   -5.2585    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0  1  0  0  0
   -5.0174    0.4521    0.0000 C   0  0  1  0  0  0
   -5.0174    1.9521    0.0000 C   0  0  2  0  0  0
   -3.5908    2.4157    0.0000 C   0  0  1  0  0  0
   -3.1244    3.8413    0.0000 O   0  0
   -2.7248    1.2135    0.0000 C   0  0  1  0  0  0
   -1.8406    2.4252    0.0000 O   0  0
   -6.2313    2.8303    0.0000 C   0  0
   -6.0771    4.3223    0.0000 O   0  0
   -7.6015    2.2178    0.0000 O   0  0
   -8.8169    3.0970    0.0000 C   0  0
   -6.4591    0.0356    0.0000 C   0  0
   -7.6123    0.9869    0.0000 C   0  0
   -9.0172    0.4613    0.0000 C   0  0
   -9.2645   -1.0182    0.0000 C   0  0
   -8.1068   -1.9721    0.0000 C   0  0
   -6.7019   -1.4464    0.0000 C   0  0
   -4.0172   -1.4435    0.0000 C   0  0
   -2.9730   -2.5204    0.0000 C   0  0
   -3.3836   -3.9631    0.0000 C   0  0
   -4.8383   -4.3289    0.0000 C   0  0
   -5.2520   -5.7716    0.0000 O   0  0
   -6.7073   -6.1353    0.0000 C   0  0
   -5.8825   -3.2520    0.0000 C   0  0
   -5.4719   -1.8093    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0151   -5.9937    0.0000 C   0  0  2  0  0  0
   -1.3102   -5.2370    0.0000 O   0  0
   -0.0232   -7.4945    0.0000 C   0  0
   -1.3259   -8.2382    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 15  1  0
 23 18  1  0
 23 24  1  6
 20 25  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
 19 29  1  6
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 18 35  1  6
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 42 35  1  0
 16 43  2  0
 43 10  1  0
  6 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
M  END
> <name>
CCI_2022

> <id>
33254

> <plate>
HYCPK24638

> <well>
O16

> <supplier_cmpd_name>
Silvestrol

> <ctcr_id>
14920

> <supplier_cmpd_id>
HY-13251

> <smiles>
CO[C@@H]1OC[C@@H](O[C@H]1Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c5ccccc5)c6ccc(OC)cc6)c2)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(-)-Silvestrol,HY-13251,Silvestrol,Silvestrol}

> <pdid>
PD064274

> <targets>
{Apoptosis,Autophagy,Eukaryotic Initiation Factor (eIF)}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.2060   -7.6995    0.0000 N   0  0
    2.9081   -6.2294    0.0000 C   0  0
    1.4858   -5.7528    0.0000 O   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.1107   -6.9172    0.0000 N   0  0
    7.6035   -7.0719    0.0000 C   0  0
    8.4830   -5.8568    0.0000 O   0  0
    8.2168   -8.4417    0.0000 N   0  0
    9.7096   -8.5964    0.0000 C   0  0
   10.3229   -9.9662    0.0000 C   0  0
   11.8157  -10.1210    0.0000 C   0  0
   12.4290  -11.4908    0.0000 C   0  0
   13.9218  -11.6455    0.0000 N   0  0
   14.6546  -12.9397    0.0000 C   0  0
   16.1207  -12.6227    0.0000 C   0  0
   16.2723  -11.1304    0.0000 C   0  0
   14.8999  -10.5250    0.0000 C   0  0
    6.2484   -4.2507    0.0000 S   0  0
    5.2447   -3.1359    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 24  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
33255

> <plate>
HYCPK24639

> <well>
C9

> <supplier_cmpd_name>
CP-547632

> <ctcr_id>
14972

> <supplier_cmpd_id>
HY-13302

> <smiles>
NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13302,CP-547632,CP-547632}

> <pdid>
PD016641

> <targets>
{FGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 66 72  0  0  1  0            999 V2000
    3.1491  -10.8300    0.0000 C   0  0
    1.7263  -10.3551    0.0000 C   0  0
    0.6039  -11.3502    0.0000 C   0  0
    1.4251   -8.8848    0.0000 C   0  0  1  0  0  0
    2.5501   -7.8915    0.0000 C   0  0
    2.2521   -6.4214    0.0000 O   0  0
    3.9707   -8.3673    0.0000 N   0  0
    4.4293   -9.7955    0.0000 C   0  0
    5.9293   -9.8007    0.0000 C   0  0  2  0  0  0
    6.8068  -11.0173    0.0000 O   0  0
    6.3978   -8.3758    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8986    2.2508    0.0000 C   0  0
   -5.1983    3.0012    0.0000 C   0  0
   -6.4974    2.2512    0.0000 C   0  0
   -7.7964    3.0012    0.0000 C   0  0
   -7.7964    4.5012    0.0000 C   0  0
   -6.4974    5.2512    0.0000 C   0  0
   -5.1983    4.5012    0.0000 C   0  0
   -9.0946    5.2543    0.0000 C   0  0
  -10.3949    4.5066    0.0000 O   0  0
   -9.0925    6.7551    0.0000 N   0  0
  -10.3907    7.5082    0.0000 C   0  0  2  0  0  0
  -10.7342    8.9312    0.0000 C   0  0
   -9.2344    8.9087    0.0000 C   0  0
  -11.4710   10.2378    0.0000 C   0  0
  -12.1831    8.5430    0.0000 C   0  0  1  0  0  0
  -13.4760    9.2930    0.0000 O   0  0
  -13.4738   10.7939    0.0000 C   0  0
  -14.7702   11.5485    0.0000 C   0  0
  -14.7650   13.0485    0.0000 C   0  0
  -13.4634   13.7939    0.0000 C   0  0
  -13.4581   15.2948    0.0000 C   0  0
  -13.4529   16.7947    0.0000 N   0  0
  -12.1669   13.0394    0.0000 C   0  0
  -10.8653   13.7849    0.0000 Cl  0  0
  -12.1722   11.5394    0.0000 C   0  0
  -11.7948    7.0941    0.0000 C   0  0
  -11.0253    5.8065    0.0000 C   0  0
  -13.2947    7.0789    0.0000 C   0  0
    5.1943   -3.0089    0.0000 C   0  0
    5.1991   -1.5088    0.0000 C   0  0
    6.5004   -0.7628    0.0000 C   0  0
    7.7971   -1.5169    0.0000 C   0  0
    7.7925   -3.0169    0.0000 C   0  0
    6.4911   -3.7628    0.0000 C   0  0
    0.0020   -8.4080    0.0000 C   0  0
   -1.2006   -9.2831    0.0000 O   0  0
   -2.4042   -8.3879    0.0000 N   0  0
   -1.9248   -6.9666    0.0000 C   0  0
   -2.7928   -5.7433    0.0000 C   0  0
   -0.4249   -6.9833    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  6
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  3  0
 46 49  1  0
 49 50  1  0
 49 51  2  0
 51 43  1  0
 41 52  1  0
 52 37  1  0
 52 53  1  0
 52 54  1  0
 16 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
  4 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 66 61  2  0
M  END
> <name>
CCI_2022

> <id>
33256

> <plate>
HYCPK24646

> <well>
G6

> <supplier_cmpd_name>
ARD-266

> <ctcr_id>
15934

> <supplier_cmpd_id>
HY-133020

> <smiles>
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)N2CCC(CC2)C#Cc3ccc(cc3)C(=O)N[C@@H]4C(C)(C)[C@@H](Oc5ccc(C#N)c(Cl)c5)C4(C)C)c6ccccc6)c7onc(C)c7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-133020,ARD-266,ARD-266}

> <pdid>
PD127037

> <targets>
{Androgen Receptor,PROTAC}

> <classes>
{Others,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 43  0  0  1  0            999 V2000
    4.7030    3.2346    0.0000 C   0  0
    4.1254    1.8503    0.0000 C   0  0
    4.9059    0.5693    0.0000 O   0  0
    3.9288   -0.5688    0.0000 N   0  0
    2.5632    0.0202    0.0000 C   0  0
    2.6660    1.5038    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2122    3.8625    0.0000 N   0  0
   -0.7464    5.2884    0.0000 C   0  0
    0.7536    5.2860    0.0000 C   0  0
    1.2149    3.8587    0.0000 N   0  0
    1.6376    6.4987    0.0000 C   0  0
    1.1354    7.9069    0.0000 C   0  0
    2.1077    9.0491    0.0000 C   0  0
    3.5831    8.7782    0.0000 C   0  0
    4.5554    9.9204    0.0000 F   0  0
    4.0861    7.3650    0.0000 C   0  0
    3.1138    6.2228    0.0000 C   0  0
    1.7726   -2.1528    0.0000 C   0  0
    3.1974   -2.5792    0.0000 C   0  0
    3.2145   -4.0792    0.0000 N   0  0
    1.7933   -4.5589    0.0000 N   0  0
    1.3461   -5.9907    0.0000 C   0  0
    0.8979   -3.3556    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
  9 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
  7 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 32  2  0
M  END
> <name>
CCI_2022

> <id>
33257

> <plate>
HYCPK24637

> <well>
P17

> <supplier_cmpd_name>
MK-4256

> <ctcr_id>
14780

> <supplier_cmpd_id>
HY-13466

> <smiles>
Cc1onc(n1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5ncc([nH]5)c6ccc(F)cc6)c7cnn(C)c7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-13466,MK-4256,MK-4256}

> <pdid>

> <targets>
{Somatostatin Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
   10.8679   -6.6047    0.0000 C   0  0
    9.3921   -6.3361    0.0000 C   0  0
    8.8869   -4.9238    0.0000 C   0  0
    7.4158   -4.6569    0.0000 C   0  0
    6.4406   -5.7989    0.0000 C   0  0
    6.9459   -7.2113    0.0000 C   0  0
    8.4217   -7.4798    0.0000 N   0  0
    6.8054   -3.2859    0.0000 C   0  0
    7.5554   -1.9869    0.0000 O   0  0
    6.5517   -0.8722    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.3382   -2.9741    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 C   0  0  1  0  0  0
    1.6372   -6.4981    0.0000 O   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -2.5536    4.4230    0.0000 N   0  0
   -1.9049    5.7699    0.0000 C   0  0
   -2.7505    7.0088    0.0000 C   0  0
   -4.2462    6.8959    0.0000 O   0  0
   -4.8964    5.5441    0.0000 C   0  0
   -4.0507    4.3052    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 25  1  0
 20 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
CCI_2022

> <id>
33258

> <plate>
HYCPK24639

> <well>
C12

> <supplier_cmpd_name>
CA-4948

> <ctcr_id>
14963

> <supplier_cmpd_id>
HY-135317

> <smiles>
Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cc4oc(nc4nc3N5CC[C@@H](O)C5)N6CCOCC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135317,CA-4948,CA-4948}

> <pdid>
PD144016

> <targets>
{FLT3,IRAK}

> <classes>
{Immunology/Inflammation,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   -4.3025  -13.9476    0.0000 C   0  0
   -3.3009  -12.8310    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
    0.1711  -10.9062    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    8.1956   -0.1702    0.0000 C   0  0
    9.2823   -1.2042    0.0000 O   0  0
    8.5484    1.2886    0.0000 N   0  0
    9.9879    1.7134    0.0000 C   0  0
   10.3427    3.1708    0.0000 C   0  0
   11.7822    3.5924    0.0000 C   0  0
   12.8671    2.5565    0.0000 C   0  0
   12.5124    1.0991    0.0000 C   0  0
   11.0729    0.6775    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 14 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 12  1  0
 36 30  1  0
M  END
> <name>
CCI_2022

> <id>
33259

> <plate>
HYCPK24639

> <well>
P3

> <supplier_cmpd_name>
ACP-5862

> <ctcr_id>
15100

> <supplier_cmpd_id>
HY-135334

> <smiles>
CC#CC(=O)NCCCC(=O)c1nc(c2ccc(cc2)C(=O)Nc3ccccn3)c4c(N)nccn14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135334,ACP-5862,ACP-5862}

> <pdid>

> <targets>
{Btk,Cytochrome P450,Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    8.2751   -4.8006    0.0000 O   0  0
    6.9736   -5.5462    0.0000 C   0  0  1  0  0  0
    5.6766   -4.7910    0.0000 C   0  0
    5.6812   -3.2902    0.0000 C   0  0
    4.3895   -2.5380    0.0000 C   0  0  2  0  0  0
    4.0035   -1.0885    0.0000 C   0  0  2  0  0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.9400   -2.9240    0.0000 C   0  0
    2.1718   -4.2123    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.7397    0.2193    0.0000 C   0  0
    4.2416    1.6213    0.0000 C   0  0
    5.2155    2.7621    0.0000 C   0  0
    6.6905    2.4891    0.0000 C   0  0
    7.6673    3.6286    0.0000 O   0  0
    9.1426    3.3534    0.0000 C   0  0  2  0  0  0
    9.6389    1.9378    0.0000 O   0  0
   11.1129    1.6597    0.0000 C   0  0  1  0  0  0
   12.0907    2.7972    0.0000 C   0  0  1  0  0  0
   13.5647    2.5191    0.0000 O   0  0
   11.5945    4.2127    0.0000 C   0  0  2  0  0  0
   12.5724    5.3502    0.0000 O   0  0
   10.1206    4.4908    0.0000 C   0  0  1  0  0  0
    9.6244    5.9064    0.0000 O   0  0
   11.6123    0.2444    0.0000 C   0  0
   13.0867   -0.0316    0.0000 O   0  0
   10.6364   -0.8948    0.0000 O   0  0
    7.1915    1.0753    0.0000 C   0  0
    6.2177   -0.0656    0.0000 C   0  0
    6.9690   -7.0470    0.0000 C   0  0
    5.6687   -7.7950    0.0000 C   0  0
    5.6662   -9.2949    0.0000 C   0  0
    6.9639  -10.0471    0.0000 C   0  0
    6.9614  -11.5471    0.0000 F   0  0
    8.2642   -9.2993    0.0000 C   0  0
    8.2668   -7.7993    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  6 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 22  1  0
 29 30  1  6
 24 31  1  1
 31 32  2  0
 31 33  1  0
 20 34  1  0
 34 35  2  0
 35 17  1  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 36  1  0
M  END
> <name>
CCI_2022

> <id>
33260

> <plate>
HYCPK24633

> <well>
P5

> <supplier_cmpd_name>
Ezetimibe phenoxy glucuronide

> <ctcr_id>
14046

> <supplier_cmpd_id>
HY-135391

> <smiles>
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)c5ccc(F)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ezetimibe glucuronide","Ezetimibe ²-D-glucuronide",HY-135391,"Ezetimibe phenoxy glucuronide","Ezetimibe phenoxy glucuronide"}

> <pdid>
PD121435

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 29  0  0  1  0            999 V2000
   17.6147   -4.5591    0.0000 3   0  0
   15.1147   -4.5591    0.0000 Na  0  0
    4.2566    0.5871    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    4.8111   -4.6641    0.0000 C   0  0
    6.3036   -4.8212    0.0000 O   0  0
    6.9148   -6.1919    0.0000 P   0  0
    6.0333   -7.4056    0.0000 O   0  0
    5.4229   -6.0356    0.0000 O   0  0
    8.4073   -6.3490    0.0000 O   0  0
    9.0185   -7.7198    0.0000 P   0  0
    8.1370   -8.9335    0.0000 O   0  0
    7.5266   -7.5635    0.0000 O   0  0
   10.5110   -7.8769    0.0000 O   0  0
   11.1221   -9.2477    0.0000 P   0  0
   12.6139   -9.4047    0.0000 O   0  0
   10.2407  -10.4613    0.0000 O   0  0
   11.7323  -10.6180    0.0000 O   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
  6 21  1  0
 21 22  1  0
 22  4  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  2  0
A    1
3
M  END
> <name>
CCI_2022

> <id>
33261

> <plate>
HYCPK24638

> <well>
P4

> <supplier_cmpd_name>
3'-Deoxyuridine-5'-triphosphate (trisodium)

> <ctcr_id>
14941

> <supplier_cmpd_id>
HY-135780A

> <smiles>
['3'].[Na].O[C@@H]1C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N2C=CC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3'-dUTP (trisodium)",HY-135780A,"3'-Deoxyuridine-5'-triphosphate (trisodium)","3'-Deoxyuridine-5'-triphosphate (trisodium)"}

> <pdid>

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 40  0  0  0  0            999 V2000
   -2.6570    7.6122    0.0000 O   0  0
   -2.7256    6.1138    0.0000 C   0  0
   -1.4621    5.3039    0.0000 C   0  0
   -1.5308    3.8047    0.0000 N   0  0
   -0.2672    2.9948    0.0000 C   0  0
   -0.3275    1.5042    0.0000 C   0  0
   -1.1160    1.9045    0.0000 C   0  0
   -0.3275    2.2926    0.0000 C   0  0
    0.9219    2.1349    0.0000 C   0  0
    0.0000    0.0000    0.0000 Fe  0  2
    0.2911   -1.5163    0.0000 C   0  5
   -0.9340   -1.6740    0.0000 C   0  0
   -0.8855   -2.1471    0.0000 C   0  0
    0.3760   -2.2684    0.0000 C   0  0
    1.1039   -1.8802    0.0000 C   0  0
    0.9219    1.6497    0.0000 C   0  5
    0.7714    3.1322    0.0000 C   0  0
    2.0010    3.9927    0.0000 N   0  0
    1.8716    5.4879    0.0000 C   0  0
    0.5114    6.1205    0.0000 C   0  0
    0.3790    7.6146    0.0000 C   0  0
    1.6068    8.4763    0.0000 N   0  0
    2.9670    7.8439    0.0000 C   0  0
    4.1948    8.7056    0.0000 C   0  0
    5.5549    8.0732    0.0000 C   0  0
    6.7827    8.9349    0.0000 Cl  0  0
    5.6873    6.5791    0.0000 C   0  0
    4.4595    5.7173    0.0000 C   0  0
    3.0994    6.3498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  6  1  0
 10  7  1  0
 10  8  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
 12 13  2  3
 13 10  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  3
 15 10  1  0
 15 11  1  0
 10 16  1  0
 16  6  1  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 29 23  1  0
M  CHG  3  10   2  11  -1  16  -1
M  END
> <name>
CCI_2022

> <id>
33262

> <plate>
HYCPK24636

> <well>
C7

> <supplier_cmpd_name>
SARS-CoV-IN-1

> <ctcr_id>
14487

> <supplier_cmpd_id>
HY-135855

> <smiles>
OCCNC[C]12=C3C4=C5[Fe+2]1346789([C-]%10C6=C7C8=C9%10)[C-]25CNc%11ccnc%12cc(Cl)ccc%11%12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135855,SARS-CoV-IN-1,SARS-CoV-IN-1}

> <pdid>

> <targets>
{Parasite,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 42  0  0  0  0            999 V2000
   -0.1330    5.9961    0.0000 C   0  0
   -1.4638    5.3040    0.0000 C   0  0
   -1.5308    3.8047    0.0000 N   0  0
   -2.8623    3.1122    0.0000 C   0  0
   -2.9293    1.6129    0.0000 C   0  0
   -4.2603    0.9212    0.0000 O   0  0
   -0.2672    2.9948    0.0000 C   0  0
   -0.3275    1.5042    0.0000 C   0  0
   -1.1160    1.9045    0.0000 C   0  0
   -0.3275    2.2926    0.0000 C   0  0
    0.9219    2.1349    0.0000 C   0  0
    0.0000    0.0000    0.0000 Fe  0  2
    0.2911   -1.5163    0.0000 C   0  5
   -0.9340   -1.6740    0.0000 C   0  0
   -0.8855   -2.1471    0.0000 C   0  0
    0.3760   -2.2684    0.0000 C   0  0
    1.1039   -1.8802    0.0000 C   0  0
    0.9219    1.6497    0.0000 C   0  5
    0.7714    3.1322    0.0000 C   0  0
    2.0010    3.9927    0.0000 N   0  0
    1.8716    5.4879    0.0000 C   0  0
    0.5114    6.1205    0.0000 C   0  0
    0.3790    7.6146    0.0000 C   0  0
    1.6068    8.4763    0.0000 N   0  0
    2.9670    7.8439    0.0000 C   0  0
    4.1948    8.7056    0.0000 C   0  0
    5.5549    8.0732    0.0000 C   0  0
    6.7827    8.9349    0.0000 Cl  0  0
    5.6873    6.5791    0.0000 C   0  0
    4.4595    5.7173    0.0000 C   0  0
    3.0994    6.3498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  1  0
 12  9  1  0
 12 10  1  0
 12 13  1  0
 13 14  1  0
 14 12  1  0
 14 15  2  3
 15 12  1  0
 15 16  1  0
 16 12  1  0
 16 17  2  3
 17 12  1  0
 17 13  1  0
 12 18  1  0
 18  8  1  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 21  1  0
 31 25  1  0
M  CHG  3  12   2  13  -1  18  -1
M  END
> <name>
CCI_2022

> <id>
33263

> <plate>
HYCPK24636

> <well>
O5

> <supplier_cmpd_name>
SARS-CoV-IN-3

> <ctcr_id>
14604

> <supplier_cmpd_id>
HY-135858

> <smiles>
CCN(CCO)C[C]12=C3C4=C5[Fe+2]1346789([C-]%10C6=C7C8=C9%10)[C-]25CNc%11ccnc%12cc(Cl)ccc%11%12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135858,SARS-CoV-IN-3,SARS-CoV-IN-3}

> <pdid>

> <targets>
{HIV,Parasite,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 C   0  0
   -3.8715   -8.2616    0.0000 O   0  0
   -1.2730   -8.2489    0.0000 N   0  0
   -1.2647   -9.7497    0.0000 C   0  0
    0.0369  -10.4952    0.0000 C   0  0
    0.0421  -11.9952    0.0000 C   0  0
   -1.2543  -12.7497    0.0000 C   0  0
   -1.2491  -14.2497    0.0000 Cl  0  0
   -2.5559  -12.0043    0.0000 C   0  0
   -3.8524  -12.7588    0.0000 F   0  0
   -2.5612  -10.5043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
M  END
> <name>
CCI_2022

> <id>
33264

> <plate>
HYCPK24638

> <well>
O15

> <supplier_cmpd_name>
AZD2423

> <ctcr_id>
14919

> <supplier_cmpd_id>
HY-135891

> <smiles>
CC(C)(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(F)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-135891,AZD2423,AZD2423}

> <pdid>
PD160893

> <targets>
{CCR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -6.2775    3.0100    0.0000 C   0  0
   -4.8100    3.3205    0.0000 C   0  0  2  0  0  0
   -3.8071    2.2039    0.0000 N   0  0
   -4.2717    0.7768    0.0000 P   0  0
   -4.7368   -0.6493    0.0000 O   0  0
   -5.7392    0.4663    0.0000 O   0  0
   -3.2689   -0.3397    0.0000 O   0  0
   -3.7335   -1.7668    0.0000 C   0  0
   -2.7323   -2.8815    0.0000 C   0  0  1  0  0  0
   -1.2407   -2.7234    0.0000 O   0  0
   -0.6915   -4.0801    0.0000 C   0  0  2  0  0  0
   -0.2251   -5.5066    0.0000 C   0  0
    0.2410   -6.9323    0.0000 N   0  0
   -1.7433   -5.0979    0.0000 C   0  0  2  0  0  0
   -1.5591   -6.5865    0.0000 O   0  0
   -3.0430   -4.3490    0.0000 C   0  0  2  0  0  0
   -4.4128   -4.9602    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -4.3454    4.7476    0.0000 C   0  0
   -5.3477    5.8635    0.0000 O   0  0
   -2.8779    5.0581    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  3  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16  9  1  0
 16 17  1  6
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 18  1  0
 27 21  1  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
CCI_2022

> <id>
33265

> <plate>
HYCPK24633

> <well>
P6

> <supplier_cmpd_name>
GS-704277

> <ctcr_id>
14047

> <supplier_cmpd_id>
HY-136303

> <smiles>
C[C@H](NP(=O)(O)OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c2ccc3c(N)ncnn23)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136303,GS-704277,GS-704277}

> <pdid>
PD133569

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    2.5923    1.5001    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    7.8010   -2.9858    0.0000 C   0  0
    9.1018   -3.7344    0.0000 C   0  0
   10.4019   -4.4826    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 10  1  0
 19 14  2  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  3  0
M  END
> <name>
CCI_2022

> <id>
33266

> <plate>
HYCPK24633

> <well>
G20

> <supplier_cmpd_name>
Tofacitinib metabolite-1

> <ctcr_id>
13956

> <supplier_cmpd_id>
HY-136336

> <smiles>
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3NC(=O)Cc23)C(=O)CC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136336,"Tofacitinib metabolite-1","Tofacitinib metabolite-1"}

> <pdid>
PD157630

> <targets>
{Drug Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    5.1873   -7.5109    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  1  0  0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 11  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 10  1  0
 26 20  1  0
M  END
> <name>
CCI_2022

> <id>
33267

> <plate>
HYCPK24646

> <well>
B5

> <supplier_cmpd_name>
Coenzyme FO

> <ctcr_id>
15886

> <supplier_cmpd_id>
HY-136497

> <smiles>
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Cc3ccc(O)cc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-136497,"Coenzyme FO","Coenzyme FO"}

> <pdid>
PD157659

> <targets>
{Bacterial,Endogenous Metabolite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 85 84  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0  2  0  0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 O   0  0
   27.2998    0.7500    0.0000 P   0  0
   26.0009    1.5002    0.0000 O   0  0
   27.2998    2.2500    0.0000 O   0  0
   28.5998    0.0000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 N   0  0
   33.7997    0.0000    0.0000 C   0  0
   33.7997   -1.5000    0.0000 O   0  0
   35.0997    0.7500    0.0000 C   0  0  2  0  0  0
   35.0997    2.2500    0.0000 C   0  0
   36.3997    0.0000    0.0000 N   0  0
   37.6997    0.7500    0.0000 C   0  0
   37.6997    2.2500    0.0000 O   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0  1  0  0  0
   42.8997    0.7500    0.0000 N   0  0
   44.1997    0.0000    0.0000 C   0  0
   44.1997   -1.5000    0.0000 O   0  0
   45.4997    0.7500    0.0000 C   0  0  2  0  0  0
   45.4997    2.2500    0.0000 C   0  0
   46.7996    0.0000    0.0000 N   0  0
   48.0996    0.7500    0.0000 C   0  0
   48.0996    2.2500    0.0000 O   0  0
   49.3996    0.0000    0.0000 C   0  0  1  0  0  0
   49.3996   -1.5000    0.0000 C   0  0
   50.6996    0.7500    0.0000 O   0  0
   51.9996    0.0000    0.0000 C   0  0  1  0  0  0
   52.0027   -1.5008    0.0000 C   0  0  2  0  0  0
   50.7050   -2.2531    0.0000 O   0  0
   53.3035   -2.2494    0.0000 C   0  0  2  0  0  0
   54.6012   -1.4971    0.0000 O   0  0
   53.3066   -3.7502    0.0000 C   0  0
   54.6067   -4.4984    0.0000 O   0  0
   53.2996    0.7500    0.0000 C   0  0  1  0  0  0
   54.5996    0.0000    0.0000 N   0  0
   55.8996    0.7500    0.0000 C   0  0
   57.1988    0.0004    0.0000 O   0  0
   55.8996    2.2500    0.0000 C   0  0
   53.2965    2.2508    0.0000 C   0  0
   51.9964    2.9990    0.0000 O   0  0
   41.6028   -1.5008    0.0000 C   0  0
   42.9029   -2.2490    0.0000 O   0  0
   40.3050   -2.2531    0.0000 N   0  0
   23.4029   -1.5008    0.0000 O   0  0
   24.7037   -2.2494    0.0000 C   0  0
   26.0015   -1.4971    0.0000 O   0  0
   24.7068   -3.7502    0.0000 C   0  0
   26.0076   -4.4988    0.0000 C   0  0
   26.0107   -5.9996    0.0000 C   0  0
   27.3115   -6.7482    0.0000 C   0  0
   27.3146   -8.2490    0.0000 C   0  0
   28.6155   -8.9975    0.0000 C   0  0
   28.6185  -10.4984    0.0000 C   0  0
   29.9194  -11.2469    0.0000 C   0  0
   29.9224  -12.7477    0.0000 C   0  0
   31.2233  -13.4963    0.0000 C   0  0
   31.2264  -14.9971    0.0000 C   0  0
   32.5272  -15.7457    0.0000 C   0  0
   32.5303  -17.2465    0.0000 C   0  0
   33.8311  -17.9951    0.0000 C   0  0
   33.8342  -19.4951    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 39 38  1  1
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  6
 48 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  1  1
 52 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  0
 51 58  1  0
 58 59  1  6
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  1  0
 63 64  2  0
 39 65  1  0
 65 66  2  0
 65 67  1  0
 20 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
M  END
> <name>
CCI_2022

> <id>
33268

> <plate>
HYCPK24634

> <well>
P15

> <supplier_cmpd_name>
Mifamurtide

> <ctcr_id>
14249

> <supplier_cmpd_id>
HY-13682

> <smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(=O)C)C=O)C(=O)N)OC(=O)CCCCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MTP-PE,L-MTP-PE,"CGP 19835",HY-13682,Mifamurtide,Mifamurtide}

> <pdid>
PD040139

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 86 85  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0  2  0  0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 O   0  0
   27.2998    0.7500    0.0000 P   0  0
   27.2998   -0.7500    0.0000 O   0  0
   27.2998    2.2507    0.0000 O   0  0
   28.5984    3.0016    0.0000 Na  0  0
   28.5998    0.0000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 N   0  0
   33.7997    0.0000    0.0000 C   0  0
   33.7997   -1.5000    0.0000 O   0  0
   35.0997    0.7500    0.0000 C   0  0  2  0  0  0
   35.0997    2.2500    0.0000 C   0  0
   36.3997    0.0000    0.0000 N   0  0
   37.6997    0.7500    0.0000 C   0  0
   37.6997    2.2500    0.0000 O   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0  1  0  0  0
   42.8997    0.7500    0.0000 N   0  0
   44.1997    0.0000    0.0000 C   0  0
   44.1997   -1.5000    0.0000 O   0  0
   45.4997    0.7500    0.0000 C   0  0  2  0  0  0
   45.4997    2.2500    0.0000 C   0  0
   46.7996    0.0000    0.0000 N   0  0
   48.0996    0.7500    0.0000 C   0  0
   48.0996    2.2500    0.0000 O   0  0
   49.3996    0.0000    0.0000 C   0  0  1  0  0  0
   49.3996   -1.5000    0.0000 C   0  0
   50.6996    0.7500    0.0000 O   0  0
   51.9996    0.0000    0.0000 C   0  0  1  0  0  0
   52.0027   -1.5008    0.0000 C   0  0  2  0  0  0
   50.7050   -2.2531    0.0000 O   0  0
   53.3035   -2.2494    0.0000 C   0  0  2  0  0  0
   54.6012   -1.4971    0.0000 O   0  0
   53.3066   -3.7502    0.0000 C   0  0
   54.6067   -4.4984    0.0000 O   0  0
   53.2996    0.7500    0.0000 C   0  0  1  0  0  0
   54.5996    0.0000    0.0000 N   0  0
   55.8996    0.7500    0.0000 C   0  0
   57.1988    0.0004    0.0000 O   0  0
   55.8996    2.2500    0.0000 C   0  0
   53.2965    2.2508    0.0000 C   0  0
   51.9964    2.9990    0.0000 O   0  0
   41.6028   -1.5008    0.0000 C   0  0
   42.9029   -2.2490    0.0000 O   0  0
   40.3050   -2.2531    0.0000 N   0  0
   23.4029   -1.5008    0.0000 O   0  0
   24.7037   -2.2494    0.0000 C   0  0
   26.0015   -1.4971    0.0000 O   0  0
   24.7068   -3.7502    0.0000 C   0  0
   26.0076   -4.4988    0.0000 C   0  0
   26.0107   -5.9996    0.0000 C   0  0
   27.3115   -6.7482    0.0000 C   0  0
   27.3146   -8.2490    0.0000 C   0  0
   28.6155   -8.9975    0.0000 C   0  0
   28.6185  -10.4984    0.0000 C   0  0
   29.9194  -11.2469    0.0000 C   0  0
   29.9224  -12.7477    0.0000 C   0  0
   31.2233  -13.4963    0.0000 C   0  0
   31.2264  -14.9971    0.0000 C   0  0
   32.5272  -15.7457    0.0000 C   0  0
   32.5303  -17.2465    0.0000 C   0  0
   33.8311  -17.9951    0.0000 C   0  0
   33.8342  -19.4951    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 52 51  1  6
 52 53  1  0
 53 54  1  1
 53 55  1  0
 55 56  1  6
 55 57  1  0
 57 58  1  0
 52 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  2  0
 61 63  1  0
 59 64  1  0
 64 65  2  0
 40 66  1  0
 66 67  2  0
 66 68  1  0
 20 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
M  END
> <name>
CCI_2022

> <id>
33269

> <plate>
HYCPK24634

> <well>
P17

> <supplier_cmpd_name>
Mifamurtide (sodium)

> <ctcr_id>
14251

> <supplier_cmpd_id>
HY-13682B

> <smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Na])OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(=O)C)C=O)C(=O)N)OC(=O)CCCCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MTP-PE (sodium)","L-MTP-PE (sodium)","CGP 19835 (sodium)",HY-13682B,"Mifamurtide (sodium)","Mifamurtide (sodium)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 62  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -3.8960    3.7529    0.0000 C   0  0
   -3.8936    5.2529    0.0000 C   0  0
   -2.5934    6.0009    0.0000 C   0  0
   -1.2955    5.2488    0.0000 C   0  0
   -1.2979    3.7488    0.0000 C   0  0
   -2.5910    7.5016    0.0000 N   0  0
   -3.8876    8.2558    0.0000 C   0  0
   -3.8829    9.7558    0.0000 C   0  0
   -2.5815   10.5017    0.0000 C   0  0
   -2.5736   12.0025    0.0000 C   0  0
   -1.2705   12.7470    0.0000 N   0  0
   -1.2604   14.2470    0.0000 C   0  0
    0.0436   14.9883    0.0000 C   0  0
    1.3376   14.2297    0.0000 N   0  0
    1.3277   12.7298    0.0000 C   0  0
    0.0237   11.9884    0.0000 C   0  0
    2.6422   14.9715    0.0000 C   0  0
    2.6547   16.4715    0.0000 C   0  0
    3.9598   17.2108    0.0000 C   0  0
    5.2526   16.4501    0.0000 C   0  0
    6.6821   16.9019    0.0000 C   0  0
    7.1573   18.3247    0.0000 O   0  0
    7.5538   15.6812    0.0000 N   0  0
    6.6622   14.4750    0.0000 C   0  0
    5.2403   14.9502    0.0000 C   0  0
    3.9352   14.2109    0.0000 C   0  0
    9.0545   15.6689    0.0000 C   0  0  1  0  0  0
    9.6900   14.3082    0.0000 C   0  0
   11.1847   14.1831    0.0000 C   0  0
   12.0405   15.4150    0.0000 C   0  0
   13.5353   15.2899    0.0000 O   0  0
   11.4015   16.7721    0.0000 N   0  0
    9.9067   16.8972    0.0000 C   0  0
    9.2673   18.2541    0.0000 O   0  0
   -1.2848    9.7476    0.0000 C   0  0
   -1.2896    8.2476    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
  7 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  6 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 43 44  2  0
 44 35  1  0
 45 41  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 45  1  0
 51 52  2  0
 27 53  1  0
 53 54  1  0
 54 24  1  0
M  END
> <name>
CCI_2022

> <id>
33270

> <plate>
HYCPK24646

> <well>
G4

> <supplier_cmpd_name>
ARV-471

> <ctcr_id>
15932

> <supplier_cmpd_id>
HY-138642

> <smiles>
Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc(cc4)N5CCC(CN6CCN(CC6)c7ccc8C(=O)N(Cc8c7)[C@H]9CCC(=O)NC9=O)CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138642,ARV-471,ARV-471}

> <pdid>
PD154888

> <targets>
{Estrogen Receptor/ERR,PROTAC}

> <classes>
{Others,PROTAC}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9013   -3.7490    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    1.7662    1.3123    0.0000 F   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5231    4.9024    0.0000 C   0  0
    6.9804    5.2575    0.0000 C   0  0
    8.0166    4.1730    0.0000 C   0  0
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    6.7524   -0.1480    0.0000 C   0  0
    7.7872   -1.2339    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17  9  1  0
 17 18  2  0
 18  6  1  0
  5 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 20  1  0
 30 31  1  0
 31 32  3  0
M  END
> <name>
CCI_2022

> <id>
33271

> <plate>
HYCPK24642

> <well>
P3

> <supplier_cmpd_name>
MRTX9768

> <ctcr_id>
15498

> <supplier_cmpd_id>
HY-138684

> <smiles>
Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4c(F)cc5ccccc5c4C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-138684,MRTX9768,MRTX9768}

> <pdid>

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -1.3018    3.7547    0.0000 C   0  0
   -1.3044    5.2556    0.0000 C   0  0
   -0.0072    6.0086    0.0000 O   0  0
   -2.6050    6.0029    0.0000 O   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -7.8036    5.9914    0.0000 N   0  0
   -9.1007    5.2365    0.0000 C   0  0
  -10.4039    5.9793    0.0000 C   0  0
  -11.6988    5.2222    0.0000 C   0  0
  -11.6906    3.7222    0.0000 N   0  0
  -10.3874    2.9794    0.0000 C   0  0
   -9.0925    3.7365    0.0000 N   0  0
  -10.3792    1.4786    0.0000 N   0  0
  -11.5866    0.6102    0.0000 C   0  0
  -11.1130   -0.8131    0.0000 C   0  0
   -9.6130   -0.8024    0.0000 C   0  0
   -9.1596    0.6274    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 21 34  1  0
 34 35  2  0
 35 18  1  0
M  END
> <name>
CCI_2022

> <id>
33272

> <plate>
HYCPK24638

> <well>
E20

> <supplier_cmpd_name>
DDO-5936

> <ctcr_id>
14826

> <supplier_cmpd_id>
HY-139301

> <smiles>
Cc1cc(C)c(c(C)c1)S(=O)(=O)N(CC(=O)O)c2ccc(Nc3ccnc(n3)N4CCCC4)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-139301,DDO-5936,DDO-5936}

> <pdid>
PD157813

> <targets>
{HSP}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 41 46  0  0  1  0            999 V2000
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -0.2015    3.2154    0.0000 C   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -2.3283    4.8346    0.0000 C   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3277   -4.5763    0.0000 O   0  0
    2.3903   -5.7483    0.0000 C   0  0
    2.9357   -7.1465    0.0000 C   0  0
    1.9983   -8.3186    0.0000 C   0  0
    2.5437   -9.7168    0.0000 O   0  0
    1.6063  -10.8888    0.0000 C   0  0
    0.1237  -10.6602    0.0000 C   0  0
   -0.8167  -11.8302    0.0000 C   0  0
   -2.2485  -11.3831    0.0000 N   0  0
   -3.4908  -12.2238    0.0000 C   0  0
   -3.6081  -13.7192    0.0000 C   0  0  2  0  0  0
   -4.9210  -14.4454    0.0000 C   0  0
   -4.6362  -15.9182    0.0000 C   0  0
   -5.6602  -17.0142    0.0000 C   0  0
   -3.1475  -16.1024    0.0000 C   0  0
   -2.5120  -14.7432    0.0000 N   0  0
   -1.0280  -14.5248    0.0000 C   0  0
   -0.1873  -15.7671    0.0000 O   0  0
   -0.2735  -13.2284    0.0000 C   0  0
    1.2101  -13.4566    0.0000 C   0  0
    2.1494  -12.2871    0.0000 C   0  0
    3.6322  -12.5190    0.0000 O   0  0
    4.1734  -13.9180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13  8  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  5  2  0
 16 17  1  0
 17 18  2  0
 18  3  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 29  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 26  2  0
 37 38  1  0
 38 39  2  0
 39 24  1  0
 39 40  1  0
 40 41  1  0
M  END
> <name>
CCI_2022

> <id>
33273

> <plate>
HYCPK24642

> <well>
P7

> <supplier_cmpd_name>
SJG-136

> <ctcr_id>
15502

> <supplier_cmpd_id>
HY-14573

> <smiles>
COc1cc2C(=O)N3CC(=C)C[C@H]3C=Nc2cc1OCCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC-694501,HY-14573,SJG-136,SJG-136}

> <pdid>
PD058850

> <targets>
{ADC Cytotoxin,DNA Alkylator/Crosslinker}

> <classes>
{Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    7.5497   -5.8862    0.0000 (-) 0  0
    5.0497   -5.8862    0.0000 *   0  0
   -1.9834  -12.2014    0.0000 C   0  0
   -2.7267  -10.8985    0.0000 C   0  0
   -1.9705   -9.6022    0.0000 C   0  0
   -2.7143   -8.2986    0.0000 C   0  0
   -1.9585   -7.0029    0.0000 C   0  0
   -0.4698   -9.6093    0.0000 C   0  0
    0.2883   -8.3139    0.0000 C   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2723  -10.9139    0.0000 N   0  0
    1.7523  -11.0619    0.0000 C   0  0
    2.0542  -12.5312    0.0000 N   0  0
    0.7501  -13.2723    0.0000 C   0  0
   -0.3578  -12.2611    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 14  1  0
 12 23  1  0
 23 24  2  0
 24  9  1  0
  8 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
A    1
(-)
A    2
Rotation
M  END
> <name>
CCI_2022

> <id>
33274

> <plate>
HYCPK24641

> <well>
P10

> <supplier_cmpd_name>
(-)-Talarozole

> <ctcr_id>
15353

> <supplier_cmpd_id>
HY-14802D

> <smiles>
['(-)'].['Rotation'].CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n4cncn4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-14802D,(-)-Talarozole,(-)-Talarozole}

> <pdid>
PD012749

> <targets>
{Autophagy,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -5.2048   -6.9017    0.0000 C   0  0
   -5.8139   -8.2734    0.0000 N   0  0
   -7.3062   -8.4328    0.0000 O   0  0
   -7.9153   -9.8045    0.0000 C   0  0
   -9.4076   -9.9638    0.0000 C   0  0
  -10.0163  -11.3347    0.0000 N   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 12  1  0
 30 15  1  0
 13 31  1  0
 31  9  1  0
 31 32  2  0
M  END
> <name>
CCI_2022

> <id>
33275

> <plate>
HYCPK24638

> <well>
O12

> <supplier_cmpd_name>
Namitecan

> <ctcr_id>
14916

> <supplier_cmpd_id>
HY-14821

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OCCN)c5ccccc5nc34)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ST-1968,HY-14821,Namitecan,Namitecan}

> <pdid>
PD058665

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.8549   -1.3102    0.0000 C   0  0
  -10.3557   -1.3134    0.0000 C   0  0
  -11.1030   -2.6140    0.0000 C   0  0
  -12.6030   -2.6171    0.0000 C   0  0
  -13.3557   -1.3196    0.0000 C   0  0
  -12.6084   -0.0190    0.0000 C   0  0
  -11.1084   -0.0159    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7 18  2  0
 18 19  1  0
 19  5  1  0
 19 20  1  0
 20  2  2  0
M  END
> <name>
CCI_2022

> <id>
33276

> <plate>
HYCPK24637

> <well>
P13

> <supplier_cmpd_name>
Dipraglurant

> <ctcr_id>
14776

> <supplier_cmpd_id>
HY-14859

> <smiles>
Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ADX48621,HY-14859,Dipraglurant,Dipraglurant}

> <pdid>
PD051953

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -3.8971   -5.2508    0.0000 C   0  0
   -5.1956   -6.0017    0.0000 F   0  0
   -2.5978   -6.0004    0.0000 F   0  0
   -3.8964   -6.7508    0.0000 F   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -3.8960    3.7529    0.0000 C   0  0
   -3.8936    5.2529    0.0000 C   0  0
   -2.5934    6.0009    0.0000 C   0  0
   -1.2955    5.2488    0.0000 C   0  0
   -1.2979    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 14  1  0
 23 24  1  6
 24 11  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 15 29  1  1
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
CCI_2022

> <id>
33277

> <plate>
HYCPK24642

> <well>
E10

> <supplier_cmpd_name>
EMD534085

> <ctcr_id>
15392

> <supplier_cmpd_id>
HY-15000

> <smiles>
CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15000,EMD534085,EMD534085}

> <pdid>
PD101554

> <targets>
{Kinesin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  1  0  0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -4.4475   -4.6865    0.0000 C   0  0  2  0  0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 C   0  0  1  0  0  0
   -2.4187   -6.4223    0.0000 C   0  0
   -3.3342   -7.6115    0.0000 O   0  0
   -2.7629   -8.9993    0.0000 P   0  0
   -1.2761   -9.1979    0.0000 O   0  0
   -1.8275   -7.7886    0.0000 O   0  0
   -0.3409   -7.9884    0.0000 Na  0  0
   -3.6784  -10.1886    0.0000 O   0  0
   -3.1071  -11.5764    0.0000 C   0  0  1  0  0  0
   -1.6569  -11.9066    0.0000 C   0  0
   -1.5394  -13.4020    0.0000 C   0  0  1  0  0  0
   -2.9253  -13.9758    0.0000 O   0  0
   -3.8993  -12.8351    0.0000 C   0  0  2  0  0  0
   -5.3935  -12.9441    0.0000 C   0  0
   -6.0480  -14.2938    0.0000 O   0  0
   -0.2599  -14.1863    0.0000 N   0  0
    0.9997  -13.3687    0.0000 C   0  0
    2.3339  -14.0542    0.0000 N   0  0
    2.4073  -15.5524    0.0000 C   0  0
    1.1466  -16.3651    0.0000 N   0  0
   -0.1876  -15.6796    0.0000 C   0  0
   -1.4486  -16.4920    0.0000 O   0  0
    3.7416  -16.2379    0.0000 N   0  0
   -2.2051   -3.7579    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  1  6
 27 28  1  0
 24 29  1  6
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 29  1  0
 34 35  2  0
 32 36  1  0
 14 37  1  0
 37 10  1  0
  9 38  1  0
 38  6  2  0
 38 39  1  0
 39  2  1  0
M  END
> <name>
CCI_2022

> <id>
33278

> <plate>
HYCPK24642

> <well>
P5

> <supplier_cmpd_name>
Guadecitabine sodium

> <ctcr_id>
15500

> <supplier_cmpd_id>
HY-15229

> <smiles>
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O[Na])O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC(=NC5=O)N)O3)c2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SGI-110 sodium","S-110 sodium",HY-15229,"Guadecitabine sodium","Guadecitabine sodium"}

> <pdid>

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 Cl  0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  4  1  0
 26 17  1  0
M  END
> <name>
CCI_2022

> <id>
33279

> <plate>
HYCPK24634

> <well>
P19

> <supplier_cmpd_name>
PSI-697

> <ctcr_id>
14253

> <supplier_cmpd_id>
HY-15526

> <smiles>
OC(=O)c1c(O)c(Cc2ccc(Cl)cc2)nc3c4CCCCc4ccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"P-Selectin Inhibitor",HY-15526,PSI-697,PSI-697}

> <pdid>
PD058179

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 58 62  0  0  0  0            999 V2000
    5.1924   -7.5070    0.0000 C   0  0
    5.1924   -6.0070    0.0000 N   0  3
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.8940   -5.2509    0.0000 C   0  0
   -5.1917   -6.0031    0.0000 O   0  0
   -2.5932   -5.9994    0.0000 N   0  0
   -2.5901   -7.5002    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
    0.0081  -10.5002    0.0000 C   0  0
    0.0081  -12.0002    0.0000 C   0  0
   -1.2909  -12.7503    0.0000 C   0  0
   -2.5900  -12.0003    0.0000 C   0  0
   -2.5900  -10.5003    0.0000 C   0  0
   -3.8891   -9.7504    0.0000 N   0  3
   -5.1881  -10.5004    0.0000 C   0  0
   -3.8891   -8.2504    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    7.7906   -3.0071    0.0000 C   0  0
    9.0896   -3.7571    0.0000 C   0  0
    9.0895   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
   12.8896   -3.7501    0.0000 O   0  5
   12.8896   -5.2501    0.0000 S   0  0
   11.5903   -5.9997    0.0000 O   0  0
   11.5906   -4.4999    0.0000 O   0  0
   14.1896   -6.0001    0.0000 C   0  0
   15.4888   -5.2506    0.0000 F   0  0
   14.1896   -7.5001    0.0000 F   0  0
   15.4885   -6.7503    0.0000 F   0  0
   19.2895   -3.7501    0.0000 O   0  5
   19.2895   -5.2501    0.0000 S   0  0
   17.9903   -5.9997    0.0000 O   0  0
   17.9906   -4.4999    0.0000 O   0  0
   20.5895   -6.0001    0.0000 C   0  0
   21.8888   -5.2506    0.0000 F   0  0
   20.5895   -7.5001    0.0000 F   0  0
   21.8884   -6.7503    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 11  1  0
 20 21  2  0
 21  8  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 25  1  0
  4 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  2  1  0
 42 37  1  0
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 51 52  1  0
 52 53  2  0
 52 54  2  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
M  CHG  4   2   1  33   1  43  -1  51  -1
M  END
> <name>
CCI_2022

> <id>
33280

> <plate>
HYCPK24638

> <well>
P3

> <supplier_cmpd_name>
Phen-DC3 Trifluoromethanesulfonate

> <ctcr_id>
14940

> <supplier_cmpd_id>
HY-15594A

> <smiles>
C[n+]1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6[n+](C)c5)cc7ccccc17.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phen-DC3 Triflate",HY-15594A,"Phen-DC3 Trifluoromethanesulfonate","Phen-DC3 Trifluoromethanesulfonate"}

> <pdid>
PD101482

> <targets>
{G-quadruplex}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 41  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0  1  0  0  0
    0.0030    3.2314    0.0000 N   0  0
    1.3039    3.9799    0.0000 C   0  0
    2.6016    3.2277    0.0000 O   0  0
    1.3069    5.4808    0.0000 C   0  0  2  0  0  0
    0.0069    6.2307    0.0000 C   0  0
   -1.2931    5.4807    0.0000 C   0  0
   -2.5931    6.2307    0.0000 C   0  0
   -3.8923    5.4811    0.0000 F   0  0
   -3.8920    6.9809    0.0000 F   0  0
   -2.5931    7.7307    0.0000 F   0  0
    2.6077    6.2293    0.0000 C   0  0  2  0  0  0
    2.6108    7.7302    0.0000 C   0  0
    3.9116    8.4788    0.0000 C   0  0
    3.9146    9.9796    0.0000 C   0  0
    5.2147   10.7277    0.0000 F   0  0
    2.6169   10.7318    0.0000 F   0  0
    3.9170   11.4796    0.0000 F   0  0
    3.9077    5.4794    0.0000 C   0  0
    5.2070    6.2290    0.0000 O   0  0
    3.9078    3.9794    0.0000 N   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1484   -0.7186    0.0000 C   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 C   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
  5 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 27 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39  2  1  0
 39 34  1  0
M  END
> <name>
CCI_2022

> <id>
33281

> <plate>
HYCPK24646

> <well>
G9

> <supplier_cmpd_name>
BMS-906024

> <ctcr_id>
15937

> <supplier_cmpd_id>
HY-15670

> <smiles>
CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)N=C(c2ccccc2)c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15670,BMS-906024,BMS-906024}

> <pdid>
PD058947

> <targets>
{Notch,³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -2.0291    6.3185    0.0000 C   0  0  2  0  0  0
   -1.5814    7.7501    0.0000 C   0  0
   -3.4937    5.9906    0.0000 C   0  0
   -4.5106    7.0944    0.0000 C   0  0  1  0  0  0
   -4.0629    8.5260    0.0000 C   0  0
   -5.9752    6.7665    0.0000 C   0  0
   -6.9915    7.8697    0.0000 O   0  0
   -6.4228    5.3349    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.5202    4.6210    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  6  4  1  6
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 16 18  1  0
 10 19  1  0
 19  7  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  6
 21 23  1  0
 24 23  1  1
 24  6  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 32 31  1  6
 32  3  1  0
 32 25  1  0
M  END
> <name>
CCI_2022

> <id>
33282

> <plate>
HYCPK24639

> <well>
P7

> <supplier_cmpd_name>
INT-777 (R-enantiomer)

> <ctcr_id>
15103

> <supplier_cmpd_id>
HY-15677A

> <smiles>
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@@H](C)C(=O)O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"S-EMCA R enantiomer",HY-15677A,"INT-777 (R-enantiomer)","INT-777 (R-enantiomer)"}

> <pdid>
PD017500

> <targets>
{GPCR19}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
    7.0392  -11.0414    0.0000 C   0  0
    5.5721  -10.7288    0.0000 C   0  0
    5.1081   -9.3015    0.0000 C   0  0
    3.6403   -8.9887    0.0000 C   0  0
    3.1763   -7.5614    0.0000 C   0  0  1  0  0  0
    1.7084   -7.2487    0.0000 N   0  0
    1.2445   -5.8214    0.0000 C   0  0
    2.2484   -4.7068    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 O   0  0
    6.3501   -2.2517    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0  2  0  0  0
   -3.2313   -8.8631    0.0000 C   0  0
   -4.2323   -9.9814    0.0000 C   0  0
   -5.7006   -9.6748    0.0000 C   0  0
   -5.2321  -11.0996    0.0000 C   0  0
   -3.9201  -10.9314    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 N   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -3.2772  -11.5074    0.0000 O   0  0
   -1.8332  -13.1406    0.0000 N   0  0
   -2.8332  -14.2587    0.0000 C   0  0  2  0  0  0
   -4.3015  -13.9517    0.0000 C   0  0
   -2.3650  -15.6837    0.0000 C   0  0
   -0.8968  -15.9908    0.0000 C   0  0
    0.1033  -14.8728    0.0000 C   0  0
   -0.3649  -13.4477    0.0000 C   0  0  2  0  0  0
    0.6351  -12.3298    0.0000 C   0  0
    4.1785   -6.4442    0.0000 C   0  0
    5.6462   -6.7538    0.0000 O   0  0
    3.7129   -5.0174    0.0000 O   0  0
    4.7145   -3.9008    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 11  1  0
 23 18  1  0
  9 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 36  1  0
 42 43  1  1
  5 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
M  END
> <name>
CCI_2022

> <id>
33283

> <plate>
HYCPK24639

> <well>
P10

> <supplier_cmpd_name>
BQ-788 (sodium salt)

> <ctcr_id>
15091

> <supplier_cmpd_id>
HY-15894

> <smiles>
CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@H](C)CCC[C@@H]3C)C(=O)O[Na]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-15894,"BQ-788 (sodium salt)","BQ-788 (sodium salt)"}

> <pdid>

> <targets>
{Endothelin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2995   -3.7516    0.0000 C   0  0
    2.5983   -3.0012    0.0000 C   0  0
    3.8974   -3.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2996   -2.2502    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4907    3.7565    0.0000 F   0  0
   -3.8929    3.7516    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4907   -3.7566    0.0000 F   0  0
   -3.8928   -3.7517    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.2499   -1.3728    0.0000 C   0  0
    6.2543   -0.2587    0.0000 N   0  0
    5.5052    1.0408    0.0000 N   0  0
    4.0377    0.7299    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 21 22  1  0
 22  9  1  0
 22 23  2  0
 23  6  1  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END
> <name>
CCI_2022

> <id>
33284

> <plate>
HYCPK24633

> <well>
B15

> <supplier_cmpd_name>
Seviteronel (racemate)

> <ctcr_id>
13903

> <supplier_cmpd_id>
HY-15996B

> <smiles>
CC(C)C(O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VT-464 (racemate)",HY-15996B,"Seviteronel (racemate)","Seviteronel (racemate)"}

> <pdid>
PD101429

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
   10.3003    0.0613    0.0000 Cl  0  0
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0  2  0  0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 10  1  1
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18  8  1  0
 18 19  1  1
M  END
> <name>
CCI_2022

> <id>
33285

> <plate>
HYCPK24646

> <well>
G18

> <supplier_cmpd_name>
Celgosivir (hydrochloride)

> <ctcr_id>
15928

> <supplier_cmpd_id>
HY-16134A

> <smiles>
Cl.CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MBI 3253 (hydrochloride)","MDL 28574 (hydrochloride)","MX3253 (hydrochloride)",HY-16134A,"Celgosivir (hydrochloride)","Celgosivir (hydrochloride)"}

> <pdid>
PD069503

> <targets>
{Glucosidase,HCV,HIV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
   11.5990   -1.3575    0.0000 Cl  0  0
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 N   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 C   0  0
    5.1998   -2.9940    0.0000 C   0  0
    3.9011   -3.7445    0.0000 O   0  0
    6.4989   -3.7440    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 13 21  1  0
 21 22  2  0
 22 10  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <name>
CCI_2022

> <id>
33286

> <plate>
HYCPK24639

> <well>
G17

> <supplier_cmpd_name>
GGTI-2154 (hydrochloride)

> <ctcr_id>
15006

> <supplier_cmpd_id>
HY-16229A

> <smiles>
Cl.CC(C)C[C@H](NC(=O)c1ccc(NCc2cnc[nH]2)cc1c3ccccc3C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-16229A,"GGTI-2154 (hydrochloride)","GGTI-2154 (hydrochloride)"}

> <pdid>
PD157874

> <targets>
{Apoptosis,ROS}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 45 48  0  0  1  0            999 V2000
    6.7776   -4.4445    0.0000 C   0  0
    5.3336   -4.0384    0.0000 O   0  0
    4.9622   -2.5843    0.0000 C   0  0
    6.0373   -1.5383    0.0000 C   0  0
    5.6691   -0.0842    0.0000 C   0  0
    4.2257    0.3239    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0  2  0  0  0
    0.0030    3.2314    0.0000 C   0  0
    1.3039    3.9799    0.0000 C   0  0
    2.6016    3.2277    0.0000 O   0  0
    1.3069    5.4808    0.0000 N   0  0
    2.6059    6.2308    0.0000 C   0  0
    2.6059    7.7308    0.0000 C   0  0
    1.3069    8.4809    0.0000 C   0  0
    1.3038    9.9817    0.0000 C   0  0
    0.0030   10.7303    0.0000 C   0  0
   -0.0001   12.2302    0.0000 O   0  0
   -1.2947    9.9780    0.0000 O   0  0
    0.0079    7.7309    0.0000 C   0  0
    0.0079    6.2309    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -3.1510   -0.7161    0.0000 C   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -3.7257    1.8181    0.0000 C   0  0
   -2.7074    0.7170    0.0000 C   0  0
   -5.6342    0.0546    0.0000 C   0  0
   -6.6534    1.1562    0.0000 O   0  0
   -8.1173    0.8252    0.0000 C   0  0
   -9.1360    1.9262    0.0000 O   0  0
   -8.5619   -0.6074    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    3.5188   -2.1762    0.0000 C   0  0
    2.4463   -3.2261    0.0000 O   0  0
    2.8183   -4.6793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 14  1  0
 10 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 26 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42  8  1  0
 42 36  1  0
  7 43  2  0
 43  3  1  0
 43 44  1  0
 44 45  1  0
M  END
> <name>
CCI_2022

> <id>
33287

> <plate>
HYCPK24635

> <well>
O11

> <supplier_cmpd_name>
Lapaquistat acetate

> <ctcr_id>
14431

> <supplier_cmpd_id>
HY-16274

> <smiles>
COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(=O)C)c4ccc(Cl)cc24)c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TAK-475,HY-16274,"Lapaquistat acetate","Lapaquistat acetate"}

> <pdid>
PD086180

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 43 46  0  0  1  0            999 V2000
    1.0596   -9.8022    0.0000 C   0  0
    0.6138   -8.3700    0.0000 C   0  0
    1.6316   -7.2681    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0  1  0  0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0030    7.5008    0.0000 N   0  0
    1.3038    8.2494    0.0000 C   0  0
    1.3069    9.7502    0.0000 C   0  0
    2.6077   10.4988    0.0000 C   0  0
    2.6108   11.9996    0.0000 N   0  0
    3.9116   12.7482    0.0000 C   0  0
    3.9147   14.2490    0.0000 C   0  0
    5.2155   14.9976    0.0000 C   0  0
    5.2186   16.4984    0.0000 C   0  0
    6.5187   17.2466    0.0000 N   0  0
   -1.8661   -9.1434    0.0000 O   0  0
   -1.4185  -10.5759    0.0000 S   0  0
   -2.4341  -11.6798    0.0000 O   0  0
   -0.9705  -12.0074    0.0000 O   0  0
    0.0452  -10.9039    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  1
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 12  1  0
 27 28  1  6
 19 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  2  0
 40 43  1  0
M  END
> <name>
CCI_2022

> <id>
33288

> <plate>
HYCPK24636

> <well>
P8

> <supplier_cmpd_name>
Squalamine

> <ctcr_id>
14620

> <supplier_cmpd_id>
HY-16468

> <smiles>
CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN)OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MSI-1256,HY-16468,Squalamine,Squalamine}

> <pdid>
PD013366

> <targets>
{Bacterial,HBV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    6.4900    0.2643    0.0000 C   0  0
    6.4939   -0.7357    0.0000 C   0  0
    5.1976   -1.4920    0.0000 C   0  0
    5.2036   -2.9928    0.0000 C   0  0  2  0  0  0
    3.9057   -3.7463    0.0000 N   0  0
    2.6044   -2.9986    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.4652   -0.9957    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    0.8698   -3.4996    0.0000 C   0  0
    3.9097   -5.2471    0.0000 C   0  0
    2.6125   -6.0002    0.0000 O   0  0
    5.2110   -5.9949    0.0000 C   0  0
    5.2172   -7.4949    0.0000 C   0  0
    6.5193   -8.2395    0.0000 C   0  0
    6.5255   -9.7395    0.0000 C   0  0
    7.8153   -7.4842    0.0000 C   0  0
    7.8092   -5.9842    0.0000 C   0  0
    9.1051   -5.2289    0.0000 C   0  0
    6.5071   -5.2396    0.0000 C   0  0
    6.5060   -3.7387    0.0000 C   0  0
    6.5101   -4.7387    0.0000 C   0  0
    7.8022   -2.9839    0.0000 C   0  0
    7.8080   -4.4837    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 21  1  0
  4 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
CCI_2022

> <id>
33289

> <plate>
HYCPK24638

> <well>
O17

> <supplier_cmpd_name>
Veledimex (S enantiomer)

> <ctcr_id>
14921

> <supplier_cmpd_id>
HY-16785B

> <smiles>
CCC[C@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c2cc(C)cc(C)c2)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"INXN-1001 (S enantiomer)","RG-115932 (S enantiomer)",HY-16785B,"Veledimex (S enantiomer)","Veledimex (S enantiomer)"}

> <pdid>
PD058643

> <targets>
{Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 86 86  0  0  1  0            999 V2000
   -6.7368    3.1612    0.0000 C   0  0
   -5.9887    1.8611    0.0000 C   0  0
   -4.4879    1.8580    0.0000 C   0  0
   -3.7394    0.5571    0.0000 C   0  0
   -2.2386    0.5540    0.0000 C   0  0  1  0  0  0
   -1.4863    1.8517    0.0000 C   0  0
   -1.4900   -0.7469    0.0000 C   0  0
   -2.2423   -2.0446    0.0000 O   0  0
    0.0000   -0.7500    0.0000 C   0  0  2  0  0  0
    1.3000   -2.2500    0.0000 N   0  0
    2.4413   -1.2767    0.0000 C   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0  2  0  0  0
    3.5623   -3.3483    0.0000 C   0  0
    3.0473   -1.9395    0.0000 C   0  0
    5.0400   -3.6062    0.0000 C   0  0
    2.6000   -6.0000    0.0000 N   0  0
    1.3011   -6.7502    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    3.9000   -8.2500    0.0000 O   0  0
    5.2000   -6.0000    0.0000 C   0  0  2  0  0  0
    5.1969   -4.4992    0.0000 C   0  0
    6.1585   -3.3469    0.0000 C   0  0
    5.6426   -1.9384    0.0000 C   0  0
    7.6364   -3.6038    0.0000 C   0  0
    6.5000   -6.7500    0.0000 N   0  0
    5.9870   -8.1595    0.0000 C   0  0
    7.8000   -6.0000    0.0000 C   0  0
    7.8000   -4.5000    0.0000 O   0  0
    9.1000   -6.7500    0.0000 C   0  0  2  0  0  0
    9.0969   -8.2508    0.0000 C   0  0
    7.7961   -8.9994    0.0000 C   0  0
    7.7930  -10.4994    0.0000 C   0  0
    6.4984   -8.2471    0.0000 C   0  0
   10.4000   -6.0000    0.0000 N   0  0
   10.4000   -4.5000    0.0000 C   0  0
   11.7000   -6.7500    0.0000 C   0  0
   11.7000   -8.2500    0.0000 O   0  0
   13.0000   -6.0000    0.0000 C   0  0  1  0  0  0
   14.2989   -6.7502    0.0000 C   0  0
   13.0000   -4.5000    0.0000 N   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.5989   -4.5002    0.0000 O   0  0
   14.3000   -2.2500    0.0000 C   0  0  2  0  0  0
   13.0011   -1.4998    0.0000 C   0  0
   15.6000   -1.5000    0.0000 N   0  0
   15.6000    0.0000    0.0000 C   0  0
   16.8989    0.7502    0.0000 O   0  0
   14.3000    0.7500    0.0000 C   0  0  2  0  0  0
   13.3377   -0.4017    0.0000 C   0  0
   11.8589   -0.1451    0.0000 C   0  0
   10.8971   -1.2961    0.0000 C   0  0
   11.3426    1.2632    0.0000 C   0  0
   14.3000    2.2500    0.0000 N   0  0
   15.5989    3.0002    0.0000 C   0  0
   13.0000    3.0000    0.0000 C   0  0
   11.7011    2.2498    0.0000 O   0  0
   13.0000    4.5000    0.0000 C   0  0  1  0  0  0
   11.7000    5.2500    0.0000 N   0  0
   10.4000    4.5000    0.0000 C   0  0
   10.4000    3.0000    0.0000 O   0  0
    9.1000    5.2500    0.0000 C   0  0  2  0  0  0
    9.1031    6.7508    0.0000 C   0  0
   10.4039    7.4994    0.0000 C   0  0
   10.4070    8.9994    0.0000 C   0  0
   11.7016    6.7471    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    7.8000    3.0000    0.0000 C   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    3.9000    6.7500    0.0000 C   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0  1  0  0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    3.9013    2.2522    0.0000 C   0  0
    5.1993    3.0041    0.0000 C   0  0
    3.9039    0.7523    0.0000 C   0  0
   14.3013    5.2478    0.0000 C   0  0
   15.5993    4.4959    0.0000 C   0  0
   14.3039    6.7477    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  6
 51 52  1  0
 52 53  1  0
 52 54  1  0
 50 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  1
 64 65  1  0
 65 66  1  0
 65 67  1  0
 63 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  0
 78 79  1  0
 79  9  1  0
 79 80  2  0
 77 81  1  6
 81 82  1  0
 81 83  1  0
 59 84  1  1
 84 85  1  0
 84 86  1  0
M  END
> <name>
CCI_2022

> <id>
33290

> <plate>
HYCPK24644

> <well>
P8

> <supplier_cmpd_name>
Valspodar

> <ctcr_id>
15751

> <supplier_cmpd_id>
HY-17384

> <smiles>
C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C
@@H](NC1=O)C(C)C)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PSC 833",HY-17384,Valspodar,Valspodar}

> <pdid>
PD058898

> <targets>
{P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 N   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 N   0  0
    0.0072   -7.5017    0.0000 C   0  0
    1.3076   -8.2492    0.0000 C   0  0
    0.0103   -9.0017    0.0000 C   0  0
   -1.2902   -8.2546    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
   -1.3026    5.2488    0.0000 N   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
   -1.3123    8.2482    0.0000 C   0  0
   -1.3199    9.7482    0.0000 C   0  0
   -2.6227   10.4916    0.0000 C   0  0
   -3.9180    9.7351    0.0000 C   0  0
   -3.9104    8.2351    0.0000 C   0  0
   -2.6076    7.4917    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
    2.5933    6.0050    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  1  0
 29 30  1  0
 29 31  2  0
 31 18  1  0
 31 32  1  0
M  END
> <name>
CCI_2022

> <id>
33291

> <plate>
HYCPK24646

> <well>
G5

> <supplier_cmpd_name>
LEQ506

> <ctcr_id>
15933

> <supplier_cmpd_id>
HY-18636

> <smiles>
C[C@@H]1CN(CCN1c2cnc(cn2)C(C)(C)O)c3nnc(Cc4ccccc4)c(C)c3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NVP-LEQ506,HY-18636,LEQ506,LEQ506}

> <pdid>
PD058415

> <targets>
{Smo}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    0.1183   -2.3928    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0  1  0  0  0
    0.0031    2.7742    0.0000 S   0  0
    1.3039    3.5228    0.0000 C   0  0
    1.4470    5.0031    0.0000 N   0  0
    2.9153    5.3099    0.0000 N   0  0
    3.6607    4.0082    0.0000 C   0  0
    2.6532    2.8970    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -2.2108   -0.7184    0.0000 C   0  0  1  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -3.6291   -1.1758    0.0000 C   0  0
   -4.7423   -0.1704    0.0000 O   0  0
   -3.9436   -2.6425    0.0000 O   0  0
    2.2267   -0.8531    0.0000 C   0  0
    2.8373    0.5169    0.0000 O   0  0
    3.1082   -2.0667    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11  4  1  6
 11 12  1  0
 13 12  1  6
 13  2  1  0
 13 11  1  0
 12 14  1  1
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
CCI_2022

> <id>
33292

> <plate>
HYCPK24637

> <well>
P15

> <supplier_cmpd_name>
LY2812223

> <ctcr_id>
14778

> <supplier_cmpd_id>
HY-18760

> <smiles>
N[C@]1(C[C@@H](Sc2nnc[nH]2)[C@H]3[C@@H]([C@@H]13)C(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18760,LY2812223,LY2812223}

> <pdid>
PD054560

> <targets>
{mGluR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    8.0760    0.1161    0.0000 C   0  0
    7.8072    1.5919    0.0000 C   0  0
    6.3207    1.7923    0.0000 N   0  0
    5.8462    2.6725    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.2459    3.1387    0.0000 C   0  0
    6.2473    4.2555    0.0000 C   0  0
    5.4946    5.5530    0.0000 N   0  0
    6.1019    6.9246    0.0000 C   0  0
    4.0280    5.2381    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 23  2  0
 18 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 32 17  1  0
M  END
> <name>
CCI_2022

> <id>
33293

> <plate>
HYCPK24643

> <well>
P8

> <supplier_cmpd_name>
GSK2795039

> <ctcr_id>
15620

> <supplier_cmpd_id>
HY-18950

> <smiles>
CC(C)n1cc(c2ccc3CCN(C)c3c2)c4c(NS(=O)(=O)c5ccn(C)n5)ccnc14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-18950,GSK2795039,GSK2795039}

> <pdid>
PD101062

> <targets>
{Apoptosis,NADPH Oxidase,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    8.8725   -3.3940    0.0000 C   0  0
    7.6319   -4.2371    0.0000 O   0  0
    6.2803   -3.5847    0.0000 C   0  0
    5.4010   -4.8000    0.0000 C   0  0
    3.9089   -4.6462    0.0000 C   0  0
    3.2961   -3.2771    0.0000 C   0  0
    4.1753   -2.0618    0.0000 C   0  0
    5.6674   -2.2156    0.0000 C   0  0
    1.9459   -2.6220    0.0000 C   0  0  1  0  0  0
    2.9879   -1.5430    0.0000 O   0  0
    2.2838   -0.2194    0.0000 C   0  0
    2.7968    1.1902    0.0000 C   0  0
    1.8326    2.3392    0.0000 C   0  0
    2.3431    3.7506    0.0000 O   0  0
    1.3772    4.8983    0.0000 C   0  0
    0.3554    2.0788    0.0000 C   0  0
   -0.1576    0.6692    0.0000 C   0  0
   -1.6362    0.4116    0.0000 O   0  0
   -2.5987    1.5621    0.0000 C   0  0
    0.8066   -0.4799    0.0000 C   0  0
    0.5977   -1.9644    0.0000 C   0  0  1  0  0  0
   -0.7491   -1.3040    0.0000 O   0  0
   -0.4358   -3.0260    0.0000 C   0  0  2  0  0  0
   -1.9208   -2.8142    0.0000 O   0  0
    0.2684   -4.3504    0.0000 C   0  0  1  0  0  0
    1.7456   -4.0900    0.0000 C   0  0  1  0  0  0
    2.4062   -5.4375    0.0000 C   0  0
    1.6696   -6.7383    0.0000 C   0  0
    2.4311   -8.0306    0.0000 C   0  0
    3.9311   -8.0172    0.0000 C   0  0
    4.6694   -6.7115    0.0000 C   0  0
    3.9079   -5.4193    0.0000 C   0  0
   -0.3912   -5.6957    0.0000 C   0  0
    0.4454   -6.9407    0.0000 O   0  0
   -1.8885   -5.7982    0.0000 N   0  0
   -2.5489   -7.1450    0.0000 C   0  0
   -2.7251   -4.5532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 11  1  0
 20 21  1  0
 21  9  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26  9  1  0
 26 27  1  6
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 25 33  1  1
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
M  END
> <name>
CCI_2022

> <id>
33294

> <plate>
HYCPK24643

> <well>
P10

> <supplier_cmpd_name>
Rocaglamide

> <ctcr_id>
15609

> <supplier_cmpd_id>
HY-19356

> <smiles>
COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Roc-A,HY-19356,Rocaglamide,Rocaglamide}

> <pdid>
PD017128

> <targets>
{Eukaryotic Initiation Factor (eIF),HSP,NF-ºB}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8965    0.7545    0.0000 O   0  0
   -5.2003   -1.4933    0.0000 C   0  0  2  0  0  0
   -5.2059   -2.9941    0.0000 C   0  0
   -6.5080   -3.7405    0.0000 C   0  0
   -6.5137   -5.2413    0.0000 C   0  0
   -7.8158   -5.9876    0.0000 C   0  0
   -7.8215   -7.4884    0.0000 C   0  0
   -6.5250   -8.2429    0.0000 O   0  0
   -9.1236   -8.2348    0.0000 O   0  0
   -9.1292   -9.7348    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 N   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -7.8029   -2.9887    0.0000 O   0  0
   -9.0990   -0.7365    0.0000 C   0  0
   -9.2317    0.7449    0.0000 C   0  0
  -10.6978    1.0618    0.0000 N   0  0
  -11.4523   -0.2346    0.0000 C   0  0
  -10.4525   -1.3528    0.0000 N   0  0
  -10.7607   -2.8208    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 35 36  1  0
 15 37  1  0
 37 11  1  0
 37 38  2  0
M  END
> <name>
CCI_2022

> <id>
33295

> <plate>
HYCPK24634

> <well>
P21

> <supplier_cmpd_name>
ZED-1227

> <ctcr_id>
14255

> <supplier_cmpd_id>
HY-19359

> <smiles>
CCC(CC)CNC(=O)CN1C=CC=C(NC(=O)[C@H](CC\C=C\C(=O)OC)NC(=O)c2cncn2C)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19359,ZED-1227,ZED-1227}

> <pdid>
PD160857

> <targets>
{Glutaminase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
   10.7942    5.1579    0.0000 C   0  0
    9.3230    4.8653    0.0000 C   0  0
    8.2216    5.8835    0.0000 C   0  0
    6.9128    5.1506    0.0000 C   0  0
    7.2202    3.6955    0.0000 N   0  0
    8.6950    3.5031    0.0000 N   0  0
    6.2033    2.5918    0.0000 C   0  0
    4.7397    2.9206    0.0000 C   0  0
    3.7233    1.8175    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -0.2015    3.2154    0.0000 C   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    5.6339    0.0569    0.0000 C   0  0
    6.0810   -1.3749    0.0000 Cl  0  0
    6.6503    1.1600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 13  1  0
 26 21  1  0
 10 27  1  0
 27 28  1  0
 27 29  2  0
 29  7  1  0
M  END
> <name>
CCI_2022

> <id>
33296

> <plate>
HYCPK24639

> <well>
P11

> <supplier_cmpd_name>
WAY-151932

> <ctcr_id>
15092

> <supplier_cmpd_id>
HY-19381

> <smiles>
Cc1ccn(n1)c2ccc(C(=O)N3Cc4cccn4Cc5ccccc35)c(Cl)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VNA-932,"WAY-VNA 932",HY-19381,WAY-151932,WAY-151932}

> <pdid>
PD048849

> <targets>
{Vasopressin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
    9.0921   -0.7553    0.0000 C   0  0
    7.7941   -1.5072    0.0000 C   0  0
    6.9276   -1.0081    0.0000 C   0  0
    7.7953   -3.0080    0.0000 C   0  0
    6.4966   -3.7603    0.0000 N   0  0
    5.1976   -3.0086    0.0000 C   0  0
    5.1981   -1.5078    0.0000 C   0  0  1  0  0  0
    6.0644   -1.0083    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8995    0.7447    0.0000 N   0  0
    2.6005    1.4963    0.0000 C   0  0
    1.7341    0.9969    0.0000 O   0  0
    2.6009    2.9971    0.0000 C   0  0  1  0  0  0
    1.3019    3.7488    0.0000 N   0  0
    1.3023    5.2496    0.0000 C   0  0
    2.6019    5.9988    0.0000 O   0  0
    0.0033    6.0012    0.0000 C   0  0
    0.0038    7.5021    0.0000 N   0  0
   -1.2953    8.2537    0.0000 C   0  0
   -1.2948    9.7545    0.0000 C   0  0
   -2.5921   10.5077    0.0000 C   0  0
   -2.5885   12.0077    0.0000 C   0  0
   -1.2877   12.7546    0.0000 C   0  0
    0.0095   12.0016    0.0000 C   0  0
    1.3103   12.7485    0.0000 F   0  0
    0.0060   10.5016    0.0000 C   0  0
    3.8996    3.7494    0.0000 C   0  0
    3.8984    5.2494    0.0000 C   0  0
    5.1979    4.5006    0.0000 C   0  0
    5.1995    3.0008    0.0000 C   0  0
    6.4962   -5.2611    0.0000 S   0  0
    5.1975   -4.5105    0.0000 O   0  0
    5.1967   -6.0103    0.0000 O   0  0
    7.7952   -6.0127    0.0000 C   0  0
    9.0950   -5.2640    0.0000 C   0  0
   10.3933   -6.0152    0.0000 C   0  0
   10.3919   -7.5152    0.0000 C   0  0
    9.0921   -8.2640    0.0000 C   0  0
    9.0907   -9.7640    0.0000 N   0  0
    7.7938   -7.5127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
 20 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  2  0
 38 40  2  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 41  1  0
M  END
> <name>
CCI_2022

> <id>
33297

> <plate>
HYCPK24646

> <well>
G13

> <supplier_cmpd_name>
DPC-681

> <ctcr_id>
15923

> <supplier_cmpd_id>
HY-19400

> <smiles>
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc2cccc(F)c2)C(C)(C)C)S(=O)(=O)c3cccc(N)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DPH-153893,HY-19400,DPC-681,DPC-681}

> <pdid>
PD062920

> <targets>
{HIV,HIV Protease}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
    5.2223   -0.5527    0.0000 C   0  0
    6.1078   -1.7634    0.0000 C   0  0
    7.5990   -1.6014    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0  2  0  0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -2.9474    2.3287    0.0000 C   0  0
   -4.3730    2.7952    0.0000 O   0  0
   -1.8309    3.3304    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.7796   -5.7206    0.0000 O   0  0
    7.8797   -4.1902    0.0000 N   0  0
    8.6034   -2.8909    0.0000 C   0  0
   10.0717   -3.1976    0.0000 C   0  0
   10.2337   -4.6888    0.0000 C   0  0
    8.8655   -5.3037    0.0000 C   0  0  1  0  0  0
    8.5449   -6.7672    0.0000 C   0  0
    9.6536   -7.7775    0.0000 O   0  0
    7.1149   -7.2229    0.0000 N   0  0
    6.7936   -8.6889    0.0000 C   0  0  1  0  0  0
    7.9009   -9.7021    0.0000 C   0  0
    7.5781  -11.1670    0.0000 C   0  0
    9.3310   -9.2496    0.0000 C   0  0
    5.3637   -9.1446    0.0000 C   0  0
    4.2550   -8.1343    0.0000 O   0  0
    5.0424  -10.6106    0.0000 C   0  0
    3.6132  -11.0661    0.0000 F   0  0
    4.7220  -12.0760    0.0000 F   0  0
    6.1511  -11.6210    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17  9  1  0
 17 18  2  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
CCI_2022

> <id>
33298

> <plate>
HYCPK24633

> <well>
P3

> <supplier_cmpd_name>
AE-3763

> <ctcr_id>
14044

> <supplier_cmpd_id>
HY-19406

> <smiles>
CC(C)[C@H](NC(=O)CN1CCN(CC(=O)O)C1=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19406,AE-3763,AE-3763}

> <pdid>

> <targets>
{Elastase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    9.0976   -3.7432    0.0000 F   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 N   0  0
    3.8967    0.7484    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    6.4995   -5.2441    0.0000 C   0  0
    6.4996   -6.7441    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  9  1  0
 24 19  1  0
 10 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
 32 33  1  0
 33 34  3  0
M  END
> <name>
CCI_2022

> <id>
33299

> <plate>
HYCPK24644

> <well>
P7

> <supplier_cmpd_name>
(+)-SJ733

> <ctcr_id>
15750

> <supplier_cmpd_id>
HY-19556

> <smiles>
Fc1ccc(NC(=O)[C@@H]2[C@H](N(CC(F)(F)F)C(=O)c3ccccc23)c4cccnc4)cc1C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SJ000557733,HY-19556,(+)-SJ733,(+)-SJ733}

> <pdid>
PD058479

> <targets>
{Na+/K+ ATPase,Parasite}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 84 90  0  0  1  0            999 V2000
   -0.1816  -14.8967    0.0000 C   0  0
   -0.1842  -13.3967    0.0000 C   0  0
    1.1139  -12.6433    0.0000 N   0  0
    1.1113  -11.1424    0.0000 C   0  0  1  0  0  0
    2.4107  -10.3929    0.0000 C   0  0
    2.4112   -8.8929    0.0000 O   0  0
    1.1124   -8.1424    0.0000 C   0  0  2  0  0  0
   -0.1869   -8.8920    0.0000 C   0  0
   -0.1874  -10.3920    0.0000 C   0  0  2  0  0  0
   -1.4890  -11.1392    0.0000 O   0  0
   -2.7867  -10.3869    0.0000 C   0  0
    1.1161   -6.6415    0.0000 O   0  0
    2.4171   -5.8934    0.0000 C   0  0  2  0  0  0
    3.7164   -6.6431    0.0000 C   0  0  1  0  0  0
    3.7167   -8.1431    0.0000 O   0  0
    5.0152   -5.8928    0.0000 C   0  0  2  0  0  0
    6.3136   -6.6455    0.0000 N   0  0
    6.3119   -8.1464    0.0000 O   0  0
    7.6103   -8.8991    0.0000 C   0  0  1  0  0  0
    7.6107  -10.3992    0.0000 C   0  0
    8.9099  -11.1489    0.0000 C   0  0  2  0  0  0
    8.9102  -12.6489    0.0000 O   0  0
   10.2088  -10.3986    0.0000 C   0  0  2  0  0  0
   11.5072  -11.1514    0.0000 S   0  0
   11.5054  -12.6522    0.0000 C   0  0
   10.2052  -13.4002    0.0000 O   0  0
   12.8037  -13.4050    0.0000 C   0  0
   12.8041  -14.9050    0.0000 C   0  0
   11.5053  -15.6553    0.0000 C   0  0
   14.1033  -15.6547    0.0000 C   0  0
   14.1036  -17.1547    0.0000 I   0  0
   15.4022  -14.9045    0.0000 C   0  0
   16.7037  -15.6519    0.0000 O   0  0
   18.0022  -14.8994    0.0000 C   0  0  2  0  0  0
   17.9968  -13.3994    0.0000 O   0  0
   19.2931  -12.6446    0.0000 C   0  0  1  0  0  0
   19.2876  -11.1446    0.0000 C   0  0
   20.5948  -13.3898    0.0000 C   0  0  2  0  0  0
   21.8911  -12.6351    0.0000 O   0  0
   20.6003  -14.8898    0.0000 C   0  0  1  0  0  0
   21.9044  -15.6328    0.0000 O   0  0
   23.1996  -14.8762    0.0000 C   0  0
   19.3040  -15.6446    0.0000 C   0  0  1  0  0  0
   19.3096  -17.1446    0.0000 O   0  0
   15.4019  -13.4045    0.0000 C   0  0
   16.7000  -12.6511    0.0000 O   0  0
   16.6975  -11.1511    0.0000 C   0  0
   14.1027  -12.6547    0.0000 C   0  0
   14.0994  -11.1539    0.0000 O   0  0
   12.7991  -10.4060    0.0000 C   0  0
   10.2084   -8.8986    0.0000 C   0  0  1  0  0  0
   11.5073   -8.1483    0.0000 C   0  0
    8.9092   -8.1489    0.0000 O   0  0
    5.0148   -4.3928    0.0000 C   0  0  1  0  0  0
    6.3137   -3.6425    0.0000 C   0  0
    3.7156   -3.6431    0.0000 O   0  0
    2.4167   -4.3934    0.0000 C   0  0  1  0  0  0
    1.1183   -3.6406    0.0000 O   0  0
    1.1200   -2.1400    0.0000 C   0  0  1  0  0  0
    2.4300   -1.3800    0.0000 C   0  0
    2.3900    0.1000    0.0000 C   0  0
    0.9900    0.7500    0.0000 C   0  0
    0.9900    2.2400    0.0000 C   0  0
    2.1800    3.2200    0.0000 C   0  0
   -1.5200    2.4800    0.0000 C   0  0
   -1.5200    0.9500    0.0000 C   0  0  2  0  0  0
   -2.8192    1.6998    0.0000 O   0  0
   -2.8700    0.1700    0.0000 C   0  0
   -2.8700   -1.3800    0.0000 C   0  0
   -4.1692   -2.1298    0.0000 O   0  0
   -1.5200   -2.1600    0.0000 C   0  0
   -0.1800   -1.3800    0.0000 C   0  0
   -0.1800    0.1700    0.0000 C   0  0
    1.1223    0.9151    0.0000 C   0  0
    0.6154    2.3277    0.0000 C   0  0
   -0.8612    2.5960    0.0000 S   0  0
   -1.3681    4.0086    0.0000 S   0  0
   -2.8448    4.2769    0.0000 S   0  0
   -3.3514    5.6888    0.0000 C   0  0
   -1.5184   -3.6602    0.0000 N   0  0
   -2.8169   -4.4129    0.0000 C   0  0
   -4.1170   -3.6647    0.0000 O   0  0
   -2.8153   -5.9137    0.0000 O   0  0
   -4.1130   -6.6659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  1
 10 11  1  0
  7 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 41 42  1  0
 40 43  1  0
 43 34  1  0
 43 44  1  1
 32 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  2  0
 48 27  1  0
 48 49  1  0
 49 50  1  0
 23 51  1  0
 51 52  1  6
 51 53  1  0
 53 19  1  0
 16 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  0
 57 13  1  0
 57 58  1  6
 59 58  1  6
 59 60  1  0
 60 61  3  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  3  0
 65 66  1  0
 66 67  1  6
 66 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  2  3
 72 59  1  0
 72 73  1  0
 73 66  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 71 80  1  0
 80 81  1  0
 81 82  2  0
 81 83  1  0
 83 84  1  0
M  END
> <name>
CCI_2022

> <id>
33300

> <plate>
HYCPK24642

> <well>
P10

> <supplier_cmpd_name>
Calicheamicin

> <ctcr_id>
15493

> <supplier_cmpd_id>
HY-19609

> <smiles>
CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2O[C@H]6C#C\C=C/C#C[C@]7(O)
CC(=O)C(=C6/C/7=C/CSSSC)NC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Calicheamicin ³1",HY-19609,Calicheamicin,Calicheamicin}

> <pdid>
PD100997

> <targets>
{ADC Cytotoxin,Antibiotic,Apoptosis,Bacterial,DNA Alkylator/Crosslinker}

> <classes>
{Antibody-drug Conjugate/ADC Related,Anti-infection,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
   -9.6995    6.0064    0.0000 C   0  0
   -9.9674    4.5305    0.0000 C   0  0
  -11.1115    5.5006    0.0000 C   0  0
  -11.3797    4.0250    0.0000 O   0  0
   -8.8223    3.5604    0.0000 C   0  0
   -9.0898    2.0844    0.0000 C   0  0
   -7.9453    1.1148    0.0000 N   0  0
   -6.5383    1.6203    0.0000 C   0  0
   -6.2659    3.0971    0.0000 C   0  0
   -7.4104    4.0667    0.0000 N   0  0
   -5.3236    0.7390    0.0000 N   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0  2  0  0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0  2  0  0  0
   -1.5378   -2.5759    0.0000 C   0  0
    0.7259   -1.2626    0.0000 C   0  0
    1.4788    0.0357    0.0000 N   0  0
    0.8328    1.3755    0.0000 C   0  0
    1.9296    2.3989    0.0000 N   0  0
    3.2409    1.6722    0.0000 C   0  0
    4.6590    2.1609    0.0000 C   0  0
    5.7913    1.1772    0.0000 C   0  0
    5.5056   -0.2954    0.0000 C   0  0
    4.0874   -0.7841    0.0000 C   0  0
    2.9551    0.1997    0.0000 C   0  0
    6.6385   -1.2797    0.0000 C   0  0
    7.7709   -2.2634    0.0000 N   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 O   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -6.5334   -1.6407    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 28 23  1  0
 26 29  1  0
 29 30  3  0
 17 31  1  0
 31 13  1  0
 13 32  1  0
 32 33  1  0
 33 11  1  0
 33 34  2  0
M  END
> <name>
CCI_2022

> <id>
33301

> <plate>
HYCPK24640

> <well>
J16

> <supplier_cmpd_name>
GSK2798745

> <ctcr_id>
15201

> <supplier_cmpd_id>
HY-19765

> <smiles>
CC(C)(O)c1cnc(cn1)N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19765,GSK2798745,GSK2798745}

> <pdid>
PD143775

> <targets>
{TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
   12.7993   -3.3828    0.0000 Cl  0  0
   10.2993   -3.3828    0.0000 Cl  0  0
   -9.0831   -8.2650    0.0000 C   0  0
   -7.7838   -7.5155    0.0000 C   0  0
   -6.4839   -8.2657    0.0000 N   0  0
   -5.1838   -7.5158    0.0000 C   0  0
   -3.8839   -8.2659    0.0000 C   0  0
   -2.5838   -7.5160    0.0000 C   0  0
   -1.2836   -8.2638    0.0000 C   0  0
    0.0142   -7.5117    0.0000 C   0  0
    0.0118   -6.0117    0.0000 C   0  0
    1.3088   -5.2564    0.0000 C   0  0
    1.3042   -3.7556    0.0000 N   0  0
    0.0004   -3.0123    0.0000 C   0  0
   -1.2950   -3.7685    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.5018   -3.7420    0.0000 O   0  0
    7.7986   -2.9880    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2885   -5.2638    0.0000 C   0  0
   -2.5863   -6.0160    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 27  1  0
 33 34  1  0
 34 24  1  0
 11 35  1  0
 35 36  2  0
 36  8  1  0
M  END
> <name>
CCI_2022

> <id>
33302

> <plate>
HYCPK24635

> <well>
O20

> <supplier_cmpd_name>
Elacestrant (dihydrochloride)

> <ctcr_id>
14439

> <supplier_cmpd_id>
HY-19822A

> <smiles>
Cl.Cl.CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]3CCc4cc(O)ccc4C3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RAD1901 dihydrochloride",HY-19822A,"Elacestrant (dihydrochloride)","Elacestrant (dihydrochloride)"}

> <pdid>
PD094617

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -5.2001    5.9998    0.0000 O   0  0
   -5.2004    7.4998    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
    0.0023    3.0073    0.0000 O   0  0
    1.2990    3.7613    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
CCI_2022

> <id>
33303

> <plate>
HYCPK24640

> <well>
P16

> <supplier_cmpd_name>
AZD-6280

> <ctcr_id>
15254

> <supplier_cmpd_id>
HY-19872

> <smiles>
CCCNC(=O)c1nnc2c(cccc2c1N)c3cc(OC)ccc3OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19872,AZD-6280,AZD-6280}

> <pdid>
PD058181

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 70 70  0  0  1  0            999 V2000
   23.0002   -0.5174    0.0000 Cl  0  0
   20.5002   -0.5174    0.0000 Cl  0  0
   18.0002   -0.5174    0.0000 Cl  0  0
   15.5002   -0.5174    0.0000 Cl  0  0
   11.6963    0.7681    0.0000 N   0  0
   11.6990   -0.7319    0.0000 C   0  0
   12.9995   -1.4792    0.0000 N   0  0
   10.4003   -1.4841    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 N   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 N   0  0
   -9.0997   -0.7455    0.0000 C   0  0
   -9.1023    0.7545    0.0000 O   0  0
  -10.3984   -1.4977    0.0000 N   0  0
  -11.6997   -0.7500    0.0000 C   0  0
  -11.6998    0.7501    0.0000 C   0  0
  -12.9989    1.5001    0.0000 C   0  0
  -14.2979    0.7501    0.0000 C   0  0
  -14.2979   -0.7499    0.0000 C   0  0
  -15.5992   -1.4977    0.0000 N   0  0
  -16.8979   -0.7454    0.0000 C   0  0
  -16.8953    0.7546    0.0000 O   0  0
  -18.1991   -1.4932    0.0000 C   0  0
  -19.4978   -0.7409    0.0000 C   0  0
  -20.7991   -1.4887    0.0000 C   0  0
  -22.0978   -0.7364    0.0000 C   0  0
  -23.3991   -1.4841    0.0000 N   0  0
  -24.6978   -0.7319    0.0000 C   0  0
  -25.9984   -1.4792    0.0000 N   0  0
  -24.6952    0.7681    0.0000 N   0  0
  -12.9988   -1.4999    0.0000 C   0  0
  -12.9958   -3.0007    0.0000 O   0  0
  -11.6950   -3.7493    0.0000 C   0  0  2  0  0  0
  -11.5520   -5.2297    0.0000 C   0  0
  -10.0837   -5.5365    0.0000 C   0  0
   -9.3382   -4.2349    0.0000 N   0  0
  -10.3457   -3.1236    0.0000 C   0  0
  -12.9989    3.0009    0.0000 C   0  0
  -11.7003    3.7518    0.0000 F   0  0
  -14.2981    3.7505    0.0000 F   0  0
  -12.9996    4.5009    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0  2  0  0  0
    1.4469   -5.2297    0.0000 C   0  0
    2.9152   -5.5365    0.0000 C   0  0
    3.6607   -4.2349    0.0000 N   0  0
    2.6532   -3.1236    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 37 49  2  0
 49 33  1  0
 49 50  1  0
 51 50  1  1
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 51  1  0
 35 56  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  0
 20 60  2  0
 60 16  1  0
 60 61  1  0
 62 61  1  1
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 62  1  0
 18 67  1  0
 67 68  1  0
 67 69  1  0
 67 70  1  0
M  END
> <name>
CCI_2022

> <id>
33304

> <plate>
HYCPK24636

> <well>
P3

> <supplier_cmpd_name>
Brilacidin (tetrahydrochloride)

> <ctcr_id>
14615

> <supplier_cmpd_id>
HY-19892A

> <smiles>
Cl.Cl.Cl.Cl.NC(=N)NCCCCC(=O)Nc1cc(cc(NC(=O)c2cc(ncn2)C(=O)Nc3cc(cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]4CCNC4)C(F)(F)F)c1O[C@@H]5CCNC5)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PMX 30063 (tetrahydrochloride)",HY-19892A,"Brilacidin (tetrahydrochloride)","Brilacidin (tetrahydrochloride)"}

> <pdid>
PD058309

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
    6.4920   -2.2564    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 C   0  0
    5.1933   -1.5062    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8986    2.2508    0.0000 C   0  0
   -5.1983    3.0012    0.0000 C   0  0
   -6.4981    3.7516    0.0000 C   0  0
   -7.7978    4.5020    0.0000 C   0  0  2  0  0  0
   -9.2186    4.4563    0.0000 C   0  0
   -8.4686    5.7553    0.0000 C   0  0  1  0  0  0
   -8.4496    7.2457    0.0000 C   0  0
   -9.7383    8.0134    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5109    0.0000 O   0  0
   10.2926    2.1260    0.0000 O   0  0
   10.2926    0.6260    0.0000 C   0  0
    8.9934   -0.1236    0.0000 O   0  0
   11.5926   -0.1240    0.0000 C   0  0
   12.8919    0.6256    0.0000 F   0  0
   12.8916   -0.8742    0.0000 F   0  0
   11.5926   -1.6240    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  3  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 19  1  0
 21 22  1  1
 22 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
CCI_2022

> <id>
33305

> <plate>
HYCPK24636

> <well>
K13

> <supplier_cmpd_name>
ACHN-975 (TFA)

> <ctcr_id>
14562

> <supplier_cmpd_id>
HY-19936A

> <smiles>
CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO.OC(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19936A,"ACHN-975 (TFA)","ACHN-975 (TFA)"}

> <pdid>
PD070744

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    0.8745    6.9252    0.0000 C   0  0
    2.3745    6.9320    0.0000 O   0  0
    3.1316    5.6361    0.0000 C   0  0
    4.6316    5.6407    0.0000 C   0  0
    5.3856    4.3440    0.0000 C   0  0
    4.6396    3.0426    0.0000 C   0  0
    5.1075    1.6183    0.0000 S   0  0
    3.8967    0.7548    0.0000 C   0  0
    3.8983   -0.7460    0.0000 N   0  0
    2.5998   -1.4986    0.0000 C   0  0
    2.6013   -2.9994    0.0000 C   0  0
    1.3046   -3.7535    0.0000 C   0  0
    1.3092   -5.2535    0.0000 C   0  0
    2.6105   -5.9995    0.0000 C   0  0
    2.6182   -7.5003    0.0000 O   0  0
    3.9213   -8.2449    0.0000 C   0  0
    3.9290   -9.7449    0.0000 F   0  0
    5.2168   -7.4887    0.0000 F   0  0
    3.9073   -5.2455    0.0000 C   0  0
    3.9027   -3.7456    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.6805    1.6109    0.0000 N   0  0
    3.1396    3.0380    0.0000 C   0  0
    2.3856    4.3347    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 11  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 21  1  0
 30 31  1  0
  8 32  2  0
 32 33  1  0
 33  6  1  0
 33 34  2  0
 34  3  1  0
M  END
> <name>
CCI_2022

> <id>
33306

> <plate>
HYCPK24636

> <well>
P13

> <supplier_cmpd_name>
KIN1408

> <ctcr_id>
14609

> <supplier_cmpd_id>
HY-19961

> <smiles>
COc1ccc2sc(NC(c3ccc(OC(F)F)cc3)c4ccc5cccnc5c4O)nc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19961,KIN1408,KIN1408}

> <pdid>
PD057745

> <targets>
{HCV,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 42  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 N   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -12.9875   -1.5302    0.0000 C   0  0
  -12.9802   -3.0311    0.0000 C   0  0
  -14.2740   -3.7901    0.0000 C   0  0
  -14.2636   -5.2901    0.0000 C   0  0
  -12.9594   -6.0311    0.0000 C   0  0
  -11.6656   -5.2721    0.0000 C   0  0
  -11.6760   -3.7721    0.0000 C   0  0
  -12.9459   -7.5319    0.0000 C   0  0
  -11.6407   -8.2710    0.0000 O   0  0
  -14.2384   -8.2931    0.0000 N   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -3.8824   -5.2554    0.0000 C   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -1.2890   -3.7473    0.0000 Cl  0  0
   -2.5951   -1.5014    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 19 30  1  0
 30 31  1  0
 31 16  1  0
 12 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 32  1  0
M  END
> <name>
CCI_2022

> <id>
33307

> <plate>
HYCPK24638

> <well>
O19

> <supplier_cmpd_name>
TAK-220

> <ctcr_id>
14923

> <supplier_cmpd_id>
HY-19974

> <smiles>
CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(Cc3ccc(cc3)C(=O)N)CC2)c4ccc(C)c(Cl)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-19974,TAK-220,TAK-220}

> <pdid>
PD047227

> <targets>
{CCR,HIV}

> <classes>
{Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    4.2151   -6.5101    0.0000 C   0  0
    5.7096   -6.4704    0.0000 C   0  0
    6.4930   -7.7496    0.0000 C   0  0
    5.7769   -9.0677    0.0000 C   0  0
    4.2774   -9.1065    0.0000 C   0  0
    3.4940   -7.8274    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
CCI_2022

> <id>
33308

> <plate>
HYCPK24636

> <well>
P14

> <supplier_cmpd_name>
ICA

> <ctcr_id>
14610

> <supplier_cmpd_id>
HY-22044

> <smiles>
N(c1ccccn1)c2nc(cs2)c3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-[4-(2-Pyridinyl)-2-thiazolyl]-2-pyridinamine,HY-22044,ICA,ICA}

> <pdid>
PD100890

> <targets>
{Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8792   -1.4412    0.0000 C   0  0  2  0  0  0
   -2.9789   -0.2873    0.0000 O   0  0
   -3.8616    0.9255    0.0000 C   0  0  2  0  0  0
   -3.3969    2.3499    0.0000 C   0  0
   -1.9287    2.6610    0.0000 O   0  0
   -1.4631    4.0878    0.0000 P   0  0
    0.0043    4.3989    0.0000 O   0  0
   -2.4658    5.2035    0.0000 O   0  0
   -0.9985    5.5141    0.0000 O   0  0
   -5.2878    0.4608    0.0000 C   0  0  1  0  0  0
   -6.5021    1.3414    0.0000 O   0  0
   -5.2865   -1.0392    0.0000 C   0  0  1  0  0  0
   -6.4836   -1.9431    0.0000 O   0  0
   -4.8814   -2.5584    0.0000 C   0  0
   -5.8830   -3.6749    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  6  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  6
 11 24  1  6
 24 25  3  0
M  END
> <name>
CCI_2022

> <id>
33309

> <plate>
HYCPK24645

> <well>
P3

> <supplier_cmpd_name>
Remdesivir nucleoside monophosphate

> <ctcr_id>
15866

> <supplier_cmpd_id>
HY-44358

> <smiles>
Nc1ncnn2c(ccc12)[C@@]3(O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-44358,"Remdesivir nucleoside monophosphate","Remdesivir nucleoside monophosphate"}

> <pdid>

> <targets>
{DNA/RNA Synthesis,Drug Metabolite,SARS-CoV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0  2  0  0  0
    6.6534    1.1562    0.0000 N   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    9.1366    1.9269    0.0000 C   0  0  2  0  0  0
    8.6920    3.3595    0.0000 O   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.6208    2.6954    0.0000 C   0  0
   13.0832    2.3617    0.0000 C   0  0
   14.1034    3.4613    0.0000 F   0  0
   13.5253    0.9283    0.0000 C   0  0
   12.5051   -0.1713    0.0000 C   0  0
   12.9472   -1.6046    0.0000 F   0  0
   11.0427    0.1625    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 19  1  0
 35 30  1  0
M  END
> <name>
CCI_2022

> <id>
33310

> <plate>
HYCPK24645

> <well>
O21

> <supplier_cmpd_name>
LY-411575 (isomer 1)

> <ctcr_id>
16214

> <supplier_cmpd_id>
HY-50752A

> <smiles>
C[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]2C(=O)N(C)c3ccccc3c4ccccc24

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50752A,"LY-411575 (isomer 1)","LY-411575 (isomer 1)"}

> <pdid>
PD010875

> <targets>
{³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 40  0  0  1  0            999 V2000
   -2.8249   -3.0782    0.0000 C   0  0
   -1.4100   -2.5800    0.0000 C   0  0  2  0  0  0
   -0.1700   -1.6900    0.0000 O   0  0
    1.0600   -2.5800    0.0000 C   0  0  2  0  0  0
    0.5600   -4.0500    0.0000 C   0  0
   -0.9400   -4.0500    0.0000 C   0  0  1  0  0  0
   -2.4287   -3.8664    0.0000 O   0  0
   -0.3167   -5.4008    0.0000 C   0  0
    1.1747   -5.5617    0.0000 O   0  0
    1.6000   -1.1100    0.0000 N   0  0
    3.0200   -0.4800    0.0000 C   0  0
    4.4200   -1.1200    0.0000 C   0  0
    5.6800   -0.2100    0.0000 C   0  0
    5.5200    1.3100    0.0000 C   0  0
    4.1100    1.9400    0.0000 C   0  0
    2.8600    1.0300    0.0000 C   0  0
    1.3500    1.3600    0.0000 C   0  0
    0.5600    0.0300    0.0000 C   0  0
   -0.9500    0.0400    0.0000 C   0  0
   -1.9800   -1.1000    0.0000 N   0  0
   -3.3900   -0.4700    0.0000 C   0  0
   -4.8000   -1.1000    0.0000 C   0  0
   -6.0500   -0.1900    0.0000 C   0  0
   -5.8800    1.3300    0.0000 C   0  0
   -4.4800    1.9600    0.0000 C   0  0
   -3.2300    1.0500    0.0000 C   0  0
   -1.7200    1.3700    0.0000 C   0  0
   -0.9400    2.7100    0.0000 C   0  0
   -1.4200    4.1700    0.0000 C   0  0
   -0.1700    5.0800    0.0000 N   0  0
    1.0600    4.1700    0.0000 C   0  0
    2.4875    4.6307    0.0000 O   0  0
    0.5900    2.7000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 17  1  0
 33 28  2  0
M  END
> <name>
CCI_2022

> <id>
33311

> <plate>
HYCPK24645

> <well>
P11

> <supplier_cmpd_name>
Lestaurtinib

> <ctcr_id>
851

> <supplier_cmpd_id>
HY-50867

> <smiles>
C[C@]12O[C@H](C[C@]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58

> <pd_targets>
{ABL1,LATS1,MAP3K13,MAP3K15,MAP3K3,MAP4K2,MAP4K3,MAPKAPK5,MARK1,MERTK,MYLK,MAP3K9,CDC42BPB,STK26,MAPK12,PAK3,PAK4,PAK6,CDK17,CDK15,PIK3CA,IRAK4,PKNB,FLT3,AAK1,ALK,AURKC,BMPR1A,BMPR1B,PTK6,CAMK1,CAMK2G
,CAMK2B,CAMK2D,CDK7,CDKL2,CDKL3,CHEK2,CSNK2A2,DAPK3,TNIK,TNKS2,TYRO3,EPHB4,NEK5,MAP3K20,ACVR1B,PRKAA1,AURKA,BMPR2,CDK2,CDK5,CDK9,CDKL5,CSK,DCLK3,TLK2,TNNI3K,TSSK1B,TTK,TYK2,WEE1,YES1,STK25,ERBB3,WEE2,
CSF1R,STK17A,STK17B,EGFR,FGFR1,FGFR2,FGR,HUNK,IGF1R,JAK1,KIT,PIK3CG,PRKCA,PRKACB,PKN2,PLK1,PLK3,PRKCD,EIF2AK2,RIOK3,RIPK2,RIPK4,ROS1,RPS6KA4,RPS6KA3,HIPK3,IRAK1,RPS6KA2,RPS6KA6,NUAK2,SRPK2,STK36,TESK1
,TGFBR2,EPHA2,MAPK7,ERN1,FER,FES,FGFR3,GAK,HIPK1,CDKL1,ITK,MAPK8,MAPK9,MAPK10,PRKD2,PRKD3,PRKG2,PRPF4B,RET,RIOK2,ROCK1,ROCK2,RPS6KB1,SBK3,SRPK3,TBK1,TEK,MAP4K4,MAP4K5,MARK2,MARK4,MAP2K6,MELK,MINK1,MAP
3K11,MST1R,STK24,MYO3A,NIM1K,PAK1,PAK5,PDGFRB,CDK14,PIK3C2G,SBK1,CRK2,LCK,LIMK1,LTK,LYN,MAP3K2,MAST1,MAP2K1,MAP2K4,MET,STK4,STK3,SGK3,MYO3B,STK38L,NLK,MAPK13,PHKG1,PHKG2,TNK2,PRKCI,CDK13,MAP2K5,MAP3K6
,BMP2K,BMX,CAMK4,CIT,CLK2,CLK4,CSNK2A1,MATK,DAPK2,TNK1,NTRK1,NTRK2,STK32B,MAP3K19,CDK8,RORC,KMT2A,MEN1,ACVR1,ACVR2A,ACVRL1,AKT2,AKT3,CAMK1D,CAMK2A,CAMKK2,ULK1,ULK2,MAPK3,CDC42BPA,DLK1,DYRK2,EPHA4,EPHB
6,MAPK15,FLT4,FRK,GRK4,GSK3A,HIPK2,HIPK4,CILK1,CHUK,IKBKB,PIM2,PIP5K1A,PKN1,PRKCQ,PRKG1,RIOK1,RPS6KA1,MYLK4,SLK,SRPK1,SYK,EPHA1,EPHA3,EPHA6,EPHB1,FLT1,GRK7,INSR,JAK2,JAK3,PIM3,PLK2,RPS6KA5,SIK2,SRC,SR
MS,STK35,MAP3K7,TAOK1,TAOK3,TEC,STK11,MAK,MAP3K1,MARK3,MAP2K2,MAP2K3,MKNK2,MAP3K10,NEK1,NEK7,CDK16,STK32A,TAOK2,MYLK3,LATS2,STK10,MAPKAPK2,PAK2,PDGFRA,LRRK2,AKT1,PRKAA2,ANKK1,NUAK1,MAP3K5,AURKB,AXL,BR
SK2,CDK3,DAPK1,ZAP70,EPHB2,NEK6,PIK3CB,PIK3CD,DDR2,DMPK,DYRK1A,DYRK1B,EPHA7,FGFR4,EIF2AK4,MAP4K1,PI4KB,PIM1,PLK4,PRKCH,SIK3,STK16,STK33,TGFBR1,BLK,BRSK1,CAMKK1,CLK1,TLK1,TXK,KDR,EPHA5,NEK2,OXSR1,PIK3C
2B,HTT,CDK4,MYLK2,STK38,CASK,ERBB4,PTK2,FYN,GRK1,HCK,INSRR,PRKX,PTK2B,ACVR2B,BTK,CHEK1,NTRK3,GSK3B,MUSK,NEK9,DDR1,CDC42BPG,IKBKE,PRKCE,PRKD1,SIK1,STK39,TIE1,MAP3K4,MKNK1,PDPK1,PRKACA,CDPK1,MAP3K12,CAM
K1G,MAP2K7,CSNK1A1L,DSTYK,ULK3,ABL2,DCLK2,STK32C,IRAK3,PIP4K2B}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein",Kinase,Transferase,"Nuclear receptor",Reader,"Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"TK protei
n kinase group","AGC protein kinase group","TKL protein kinase group","STE protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Other protein kinase group","Atypical protein 
kinase group","Nuclear hormone receptor subfamily 1 group F","CK1 protein kinase group","Tyrosine protein kinase Abl family","AGC protein kinase NDR family","TKL protein kinase MLK family","STE protei
n kinase STE11 family","STE protein kinase STE20 family","CAMK protein kinase MAPKAPK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Axl family","CAMK protein kinase MLCK family",
"AGC protein kinase DMPK family","CMGC protein kinase MAPK family","CMGC protein kinase CDK family","TKL protein kinase IRAK family","Tyrosine protein kinase PDGFR family","Other protein kinase NAK fa
mily","TKL protein kinase STKR family","Other protein kinase AUR family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK2 family","CMGC protein kinase CDKL family","CAMK protein kinase 
RAD53 family","Other protein kinase CK2 family","CAMK protein kinase DAPK family","Tyrosine protein kinase Eph family","Other protein kinase NEK family","Tyrosine protein kinase Csk family","CAMK prot
ein kinase DCAMK1 family","Other protein kinase TLK family","CAMK protein kinase TSSK family","Other protein kinase TTK family","Tyrosine protein kinase JakA family","Other protein kinase WEE family",
"Tyrosine protein kinase EGFR family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase InsR family","AGC protein kinase PKC family","AGC protein kinase PKA family","AGC protein kinase PK
N family","Other protein kinase PLK family","Other protein kinase PEK family","Atypical protein kinase RIO family","TKL protein kinase RIPK family","Tyrosine protein kinase Sev family","AGC protein ki
nase RSK family","CMGC protein kinase DYRK family","CMGC protein kinase SRPK family","Other protein kinase ULK family","TKL protein kinase LISK family","Tyrosine protein kinase Fer family","Tyrosine p
rotein kinase Tec family","CAMK protein kinase PKD family","AGC protein kinase PKG family","Tyrosine protein kinase Ret family","Other protein kinase NKF1 family","Other protein kinase IKK family","Ty
rosine protein kinase Tie family","STE protein kinase STE7 family","Tyrosine protein kinase Met family","Tyrosine protein kinase Alk family","AGC protein kinase MAST family","AGC protein kinase SGK fa
mily","CAMK protein kinase PHk family","Tyrosine protein kinase Ack family","CMGC protein kinase CLK family","Tyrosine protein kinase Trk family","AGC protein kinase YANK family","Nuclear hormone rece
ptor subfamily 1 group F member 3","AGC protein kinase AKT family","Other protein kinase CAMKK family","Tyrosine protein kinase VEGFR family","AGC protein kinase GRK family","CMGC protein kinase GSK f
amily","CMGC protein kinase RCK family","CAMK protein kinase PIM family","Tyrosine protein kinase Syk family","Other protein kinase NKF4 family","TKL protein kinase LRRK family","Tyrosine protein kina
se DDR family","CAMK protein kinase unique family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Musk family","AGC protein kinase PDK1 subfamily","CK1 protein kinase CK1 family","TKL p
rotein kinase LZK subfamily","STE protein kinase ASK","STE protein kinase MEKK2","STE protein kinase KHS subfamily","CAMK protein kinase MAPKAPK subfamily","CAMK protein kinase MARK subfamily","TKL pr
otein kinase MLK subfamily","AGC protein kinase GEK subfamily","STE protein kinase YSK subfamily","CMGC protein kinase p38 subfamily","STE protein kinase PAKA subfamily","STE protein kinase PAKB subfa
mily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase MSN subfamily","CAMK protein kinas
e AMPK subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase HH498 su
bfamily","Other protein kinase WEE1","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC delta subfamily","Other protein kinase PKR","Atypical protein kinase RIO3 subfamily","AGC protein 
kinase MSK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase NuaK subfamily","TKL protein kinase TESK subfamily","CMGC protein kinase ERK5","CMGC 
protein kinase JNK subfamily","Atypical protein kinase RIO2 subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase p70 subfamily","CAMK protein kinase MELK subfamily","STE protein kinase N
inaC subfamily","CAMK protein kinase NIM1 subfamily","TKL protein kinase LIMK subfamily","STE protein kinase MST subfamily","CMGC protein kinase nmo subfamily","AGC protein kinase PKC iota subfamily",
"AGC protein kinase CRIK subfamily","CMGC protein kinase CDK8 subfamily","TKL protein kinase STKR1","Other protein kinase Meta subfamily","CMGC protein kinase ERK1","CMGC protein kinase Dyrk2 subfamil
y","AGC protein kinase GRK subfamily","CMGC protein kinase MAK","Atypical protein kinase RIO1 subfamily","STE protein kinase SLK subfamily","Other protein kinase PLK2","CAMK protein kinase QIK subfami
ly","Tyrosine protein kinase Srm","TKL protein kinase TAK1 subfamily","STE protein kinase TAO subfamily","CAMK protein kinase LKB subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase TA
IRE subfamily","CAMK protein kinase BRSK subfamily","CMGC protein kinase Dyrk1 subfamily","Other protein kinase GCN2 subfamily","AGC protein kinase PKC eta subfamily","STE protein kinase FRAY subfamil
y","Tyrosine protein kinase SrcA","CAMK protein kinase CHK1 subfamily","CK1 protein kinase CK1-a"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Poly ADP-ribose polymerases","Nuclear hormone receptors","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of 
yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases",Atypical,"1F. Retinoic
 acid-related orphans","CK1: Casein kinase 1","TK: Tyrosine kinase","NDR family","TKL: Tyrosine kinase-like","STE11 family","STE20 family","MAPK-Activated Protein Kinase (MAPKAPK) family","CAMK-like (
CAMKL) family","Myosin Light Chain Kinase (MLCK) family","DMPK family","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family",Phosphatidylinositol-4,"5-bisphosphate 3
-kinase family","Other protein kinases","CAMK1 family","CAMK2 family","Cyclin-dependent kinase-like (CDKL) family","Death-associated kinase (DAPK) family","DCAMKL family","Testis specific kinase (TSSK
) family","Protein kinase C (PKC) family","Protein kinase A (PKA) family","Protein kinase N (PKN) family","RIO family","RSK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","SRPK family","Protein kinase D (PKD) family","Protein kinase G (PKG) family","STE7 family","Phosphatidylinositol-4-phosphate 3-kinase family","MAST family","SGK family","Phosphorylase kina
se (PHK) family","CLK family","YANK family","Akt (Protein kinase B","PKB) family","G protein-coupled receptor kinases (GRKs)","Glycogen synthase kinase (GSK) family","RCK family","PIM family","Type I 
PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","1-phosphatidylinositol 4-kinase family","CAMK-unique family","CASK family","PDK1 family","Casein kinase 1 (CK1) family","Type II PIP 
kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","KHS subfamily","MAPKAPK subfamily","MARK subfamily","Receptor
 tyrosine kinases (RTKs)","GEK subfamily","YSK subfamily","p38 subfamily","PAKA subfamily","PAKB subfamily","TAIRE subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","NAK family","Aur
ora kinase (Aur) family","Receptor serine/threonine kinase (RSTK) family","CDK7 subfamily","CHK1 subfamily","Casein kinase 2 (CK2) family","MSN subfamily","NIMA (never in mitosis gene a)- related kina
se (NEK) family","AMPK subfamily","CDK1 subfamily","CDK5 subfamily","CDK9 subfamily","Tousled-like kinase (TLK) family","TTK family","WEE family","HUNK subfamily","Delta subfamily","Polo-like kinase (
PLK) family","PEK family","RIO3 subfamily","Receptor interacting protein kinase (RIPK) family","MSK subfamily","RSK subfamily","HIPK subfamily","NuaK subfamily","Unc-51-like kinase (ULK) family","LIM 
domain kinase (LISK) family","ERK subfamily","IRE family","Numb-associated kinase (NAK) family","JNK subfamily","PRP4 subfamily","RIO2 subfamily","Rho kinase","p70 subfamily","NKF1 family","IKK family
","MELK subfamily","NinaC subfamily","NIM1 subfamily","MST subfamily","nmo subfamily","Iota subfamily","CRK7 subfamily","Other DMPK family kinases","STE20 subfamily","CDK8 subfamily","CAMKK family","D
yrk2 subfamily","Erk7 subfamily","GRK4 subfamily","GSK subfamily","RIO1 subfamily","SLK subfamily","Opsin/rhodopsin kinases","QIK subfamily","NKF4 family","TAO subfamily","LKB subfamily","MKN subfamil
y","Leucine-rich repeat kinase (LRRK) family","BRSK subfamily","Dyrk1 subfamily","Eta subfamily","FRAY subfamily","CDK4 subfamily","Other-unique family","Abl family","LZK subfamily","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","MLK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I receptor se
rine/threonine kinases","Src family","Type XIII RTKs: Ephrin receptor family","Type II receptor serine/threonine kinases","Csk family","HH498 subfamily","Janus kinase (JakA) family","Type I RTKs: ErbB
 (epidermal growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type II RTKs: Insulin receptor family","Other PEK family kinases","Type XVII RTKs: ROS recept
ors","TESK subfamily","Fer family","Tec family","Type XIV RTKs: RET","Type XII RTKs: TIE family of angiopoietin receptors","Type X RTKs: HGF (hepatocyte growth factor) receptor family","LIMK subfamily
","Ack family","Type VII RTKs: Neurotrophin receptor/Trk family","Meta subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Syk family","TAK1 subfamily","Type XVI RTKs
: DDR (collagen receptor) family","GCN2 subfamily","Fak family","Type IX RTKs: MuSK"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Gene expression (Transcription)",Hemostasis,"Programmed Cell Death","Developmental Biology","Vesicle-mediated transport","Cell Cycle","Neuronal System",
"Cellular responses to external stimuli",Metabolism,"Metabolism of RNA","Cell-Cell communication","Metabolism of proteins","Organelle biogenesis and maintenance","Transport of small molecules",Autopha
gy,"Extracellular matrix organization","Muscle contraction","DNA Repair","Circadian Clock","Infectious disease","Signaling by Hippo","Cytokine Signaling in Immune system","RNA Polymerase II Transcript
ion","Cell surface interactions at the vascular wall","Signaling by Rho GTPases",Apoptosis,"Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by gro
wth factor receptors and second messengers","Innate Immune System","Membrane Trafficking","Signaling by TGFB family members",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stre
ss","Intracellular signaling by second messengers","Signaling by NODAL","Cell Cycle Checkpoints","Signaling by GPCR","Metabolism of lipids","rRNA processing","Cell junction organization","Unfolded Pro
tein Response (UPR)","Adaptive Immune System","MAPK family signaling cascades","MTOR signalling","Cilium Assembly","Ion channel transport","Signaling by WNT","Metabolism of carbohydrates","Death Recep
tor Signalling","Disorders of Developmental Biology",Macroautophagy,"Signaling by NOTCH","Platelet homeostasis","Signaling by Non-Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","C
ardiac conduction","DNA Double-Strand Break Repair","ECM proteoglycans","Signaling by Hedgehog","Leishmania infection","Signaling by Interleukins","Generic Transcription Pathway","RHO GTPase Effectors
","Apoptotic execution phase","Signaling by NTRKs","Axon guidance","Signaling by FGFR in disease","Toll-like Receptor Cascades","Signaling by Insulin receptor","Clathrin-mediated endocytosis","Signali
ng by BMP","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Caspase activation via extrinsic apoptotic signalling pathway","Cel
lular Senescence","PIP3 activates AKT signaling","Regulation of signaling by NODAL","Oncogenic MAPK signaling","Interferon Signaling","G2/M Checkpoints","GPCR downstream signalling","Signaling by Type
 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by KIT in disease","Phospholipid metabolism","DAG and IP3 signaling","Mitotic G2-G2/M phases","Influenza Infection","rRNA processing in the
 nucleus and cytosol","Cell-extracellular matrix interactions","Signaling by TGF-beta Receptor Complex in Cancer","IRE1alpha activates chaperones","Signaling by SCF-KIT","trans-Golgi Network Vesicle B
udding","TCR signaling","Sphingolipid metabolism","MAPK1/MAPK3 signaling","mTORC1-mediated signalling","Anchoring of the basal body to the plasma membrane","Signaling by MST1","Stimuli-sensing channel
s","Beta-catenin independent WNT signaling","Glycogen metabolism","p75 NTR receptor-mediated signalling","Disorders of Nervous System Development","Signaling by ERBB2","Signaling by NOTCH1 in Cancer",
"Selective autophagy","Signaling by NOTCH1","Signaling by VEGF","SARS-CoV Infections","Nitric oxide stimulates guanylate cyclase","Signaling by PTK6","M Phase","Neutrophil degranulation","Signaling by
 PDGFR in disease","Ion homeostasis","Signaling by FGFR","Response of EIF2AK4 (GCN2) to amino acid deficiency","FLT3 signaling in disease","Fc epsilon receptor (FCERI) signaling","Regulation of mitoti
c cell cycle","Homology Directed Repair","Fcgamma receptor (FCGR) dependent phagocytosis","Hedgehog 'on' state","Parasite infection","Interleukin-1 family signaling","Transcriptional Regulation by TP5
3","RHO GTPases activate PAKs","Apoptotic cleavage of cellular proteins","Signaling by NTRK1 (TRKA)","EPH-Ephrin signaling","Signaling by ROBO receptors","Signaling by FGFR1 in disease","Toll Like Rec
eptor 2 (TLR2) Cascade","Insulin receptor signalling cascade","Cargo recognition for clathrin-mediated endocytosis","G1 Phase","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","
Caspase activation via Dependence Receptors in the absence of ligand","Oxidative Stress Induced Senescence","PTEN Regulation","Signaling by RAS mutants","Interferon alpha/beta signaling","G2/M DNA dam
age checkpoint","Leishmania parasite growth and survival","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","G alpha (q) signalling events","Signaling by FGFR2 in dis
ease","IGF1R signaling cascade","Antiviral mechanism by IFN-stimulated genes","Drug resistance of KIT mutants","PI Metabolism","G alpha (i) signalling events","CaM pathway","RHO GTPases activate PKNs"
,"G2/M Transition","NS1 Mediated Effects on Host Pathways","Major pathway of rRNA processing in the nucleolus and cytosol","Toll Like Receptor 5 (TLR5) Cascade","L1CAM interactions","Regulation of cyt
oskeletal remodeling and cell spreading by IPP complex components","Loss of Function of SMAD2/3 in Cancer","Semaphorin interactions","Signaling by FGFR3 in disease","Golgi Associated Vesicle Biogenesi
s","Generation of second messenger molecules","Sphingolipid de novo biosynthesis","RAF/MAP kinase cascade","RET signaling","Toll Like Receptor 4 (TLR4) Cascade","Host Interactions of HIV factors","Ca2
+ pathway","Glycogen breakdown (glycogenolysis)","p75NTR signals via NF-kB","Pervasive developmental disorders","RHO GTPases activate CIT","Downregulation of ERBB2 signaling","Signaling by NOTCH1 HD+P
EST Domain Mutants in Cancer","Transcriptional regulation by RUNX3",Mitophagy,"Activated NOTCH1 Transmits Signal to the Nucleus","VEGF ligand-receptor interactions","SARS-CoV-1 Infection","cGMP effect
s","Interleukin-2 family signaling","PTK6 Down-Regulation","Mitotic Metaphase and Anaphase",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Mitotic Prophase","Drug resistance of PDGFR mutants","PT
K6 promotes HIF1A stabilization","VEGFA-VEGFR2 Pathway","G0 and Early G1","Signaling by FGFR4","Signaling by FLT3 ITD and TKD mutants","G alpha (z) signalling events","Transcriptional regulation by RU
NX1","FCERI mediated Ca+2 mobilization","APC/C-mediated degradation of cell cycle proteins","Transcriptional Regulation by MECP2","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Signaling by NTRK3 (TRKC)","Role of phospholipids in phagocytosis","Leishmania phagocytosis","Interleukin-1 signaling","Regulation of TP53 Activity","Signalling to ERKs","Ephrin signaling","A
ctivation of RAC1","FGFR1 mutant receptor activation","Toll Like Receptor TLR6:TLR2 Cascade","IRS-mediated signalling","Cyclin D associated events in G1","Post NMDA receptor activation events","Late P
hase of HIV Life Cycle","Regulation of PTEN stability and activity","EPHB-mediated forward signaling","Signaling downstream of RAS mutants","Regulation of IFNA signaling","Chk1/Chk2(Cds1) mediated ina
ctivation of Cyclin B:Cdk1 complex","Anti-inflammatory response favouring Leishmania parasite infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Gastrin-CREB signalling pathway via PKC and M
APK","FGFR2 mutant receptor activation","IRS-related events triggered by IGF1R","ISG15 antiviral mechanism","Dasatinib-resistant KIT mutants","Synthesis of PIPs at the plasma membrane","Visual phototr
ansduction","Calmodulin induced events","Centrosome maturation","Inhibition of PKR","MyD88 cascade initiated on plasma membrane","Recycling pathway of L1","SMAD2/3 Phosphorylation Motif Mutants in Can
cer","EPHA-mediated growth cone collapse","CRMPs in Sema3A signaling","Signaling by FGFR3 point mutants in cancer","RAS processing","Sema4D in semaphorin signaling","MyD88-independent TLR4 cascade","S
ynthesis of PIPs at the Golgi membrane","The role of Nef in HIV-1 replication and disease pathogenesis","p75NTR recruits signalling complexes","TP53 Regulates Transcription of DNA Repair Genes","Signa
lling to ERK5","Loss of function of MECP2 in Rett syndrome","Activation of TRKA receptors","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX3 Regulates Immune Response and Cell Migration
","Receptor Mediated Mitophagy","VEGF binds to VEGFR leading to receptor dimerization","SARS-CoV-1 Genome Replication and Transcription","Activated PKN1 stimulates transcription of AR (androgen recept
or) regulated genes KLK2 and KLK3","Interleukin-15 signaling","Mitotic Anaphase","Nuclear Envelope Breakdown","Imatinib-resistant PDGFR mutants","Interleukin receptor SHC signaling","Downstream signal
ing of activated FGFR4","STAT5 activation downstream of FLT3 ITD mutants","RUNX1 regulates transcription of genes involved in BCR signaling","VEGFR2 mediated cell proliferation","Activation of APC/C a
nd APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of MECP2 expression and activity","Assembly and cell surface presentation of NMDA receptors","Interleukin-2 signaling","HDR through
 Homologous Recombination (HRR)","Activated NTRK3 signals through PI3K","Negative regulation of FGFR4 signaling","Role of ABL in ROBO-SLIT signaling","FCGR3A-mediated phagocytosis","Regulation of TP53
 Activity through Phosphorylation","Signalling to RAS","Signaling by cytosolic FGFR1 fusion mutants","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","PI3K Cascade","Activation of RAC1 downstre
am of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Transcription of the HIV genome","Regulation of TP53 Expression and Degradation","FCGR3A-mediated IL10
 synthesis","EGFR Transactivation by Gastrin","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","The phototransduction cascade","PKA-mediated phosphorylation of CREB",
"Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","FGFR3 mutant receptor activation","Sema4D induced cell migration and growth-cone collap
se","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Acetylation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Prolonged
 ERK activation events","Sema4D mediated inhibition of cell attachment and migration","Loss of phosphorylation of MECP2 at T308","NGF-independant TRKA activation","Activation of AMPK downstream of NMD
ARs","Replication of the SARS-CoV-1 genome","CD163 mediating an anti-inflammatory response","Separation of Sister Chromatids","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Nef and signal transduction",
"FRS-mediated FGFR4 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Long-term potentiation","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Str
and Exchange","Spry regulation of FGF signaling","p38MAPK events","Ras activation upon Ca2+ influx through NMDA receptor","HIV Transcription Elongation","Regulation of TP53 Degradation",Inactivation,"
recovery and regulation of the phototransduction cascade","PKA activation","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated b
y MAP kinases","RSK activation","Signaling by activated point mutants of FGFR3","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regulati
on","Frs2-mediated activation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","ARMS-mediated activation","PKB-mediated events","IKK complex recruitment mediated
 by RIP1","TRAF6-mediated induction of TAK1 complex within TLR4 complex","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase of
 homologous DNA pairing and strand exchange","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","PDE3B
 signalling","APC-Cdc20 mediated degradation of Nek2A","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{FLT3,NTRK1}

> <broad_moa>
{"FLT3 inhibitor","growth factor receptor inhibitor","JAK inhibitor"}

> <synonyms>
{A-154475,A154475,J-002567,J002567,Lestaurtinib,111358-88-4,111358884,CEP-701,CEP701,KT-5555,KT5555,SP924,UNII-DO989GC5D1,UNIIDO989GC5D1,SPM-924,SPM924,C26H21N3O4,CHEMBL603469,DO989GC5D1,NCGC00168772-
01,NCGC0016877201,"CEP 701",A-154475.0,A154475.0,"SP 924","KT 5555","Lestaurtinib (USAN/INN)","Lestaurtinib (USAN:IN",LESTAURTINIB}

> <pdid>
PD019262

> <targets>
{TRKA,FLT3,JAK,Trk Receptor}

> <classes>
{Epigenetics,JAK/STAT Signaling,Neuronal Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{126565}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.3950    6.1172    0.0000 Cl  0  0
    2.8386    4.6843    0.0000 C   0  0
    1.8195    3.5837    0.0000 C   0  0
    2.2631    2.1508    0.0000 C   0  0
    3.7258    1.8185    0.0000 C   0  0
    4.7449    2.9192    0.0000 C   0  0
    4.3013    4.3521    0.0000 C   0  0
    4.1697    0.3849    0.0000 S   0  0
    3.1502   -0.7155    0.0000 O   0  0
    4.6126   -1.0483    0.0000 O   0  0
    5.6330    0.0515    0.0000 N   0  0
    6.0769   -1.3822    0.0000 C   0  0
    5.0579   -2.4841    0.0000 C   0  0
    5.4995   -3.9177    0.0000 C   0  0
    4.4788   -5.0169    0.0000 C   0  0
    3.0165   -4.6826    0.0000 C   0  0
    1.9959   -5.7818    0.0000 Br  0  0
    2.5749   -3.2491    0.0000 C   0  0
    3.5956   -2.1498    0.0000 C   0  0
    6.6543    1.1538    0.0000 C   0  0  2  0  0  0
    6.1034    2.5490    0.0000 C   0  0
    6.8507    3.8496    0.0000 C   0  0
    8.3335    4.0762    0.0000 C   0  0
    9.4352    3.0582    0.0000 C   0  0
    9.3262    1.5622    0.0000 N   0  0
    8.0886    0.7146    0.0000 C   0  0
    8.2397   -0.2739    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 20 11  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  0
M  END
> <name>
CCI_2022

> <id>
33312

> <plate>
HYCPK24645

> <well>
O19

> <supplier_cmpd_name>
ELN318463

> <ctcr_id>
15849

> <supplier_cmpd_id>
HY-50882

> <smiles>
Clc1ccc(cc1)S(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H]3CCCCNC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50882,ELN318463,ELN318463}

> <pdid>
PD100828

> <targets>
{³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.0572   -4.6421    0.0000 C   0  0
   -3.5321   -4.9154    0.0000 C   0  0
   -4.2478   -3.5972    0.0000 C   0  0
   -3.2153   -2.5091    0.0000 N   0  0
   -3.5253   -1.0431    0.0000 C   0  0
   -2.4094   -0.0408    0.0000 O   0  0
   -4.9520   -0.5771    0.0000 C   0  0
   -5.2627    0.8912    0.0000 C   0  0
   -6.6879    1.3590    0.0000 C   0  0
   -6.9955    2.8271    0.0000 C   0  0
   -5.8778    3.8275    0.0000 C   0  0
   -6.1826    5.2971    0.0000 N   0  0
   -5.0629    6.2965    0.0000 C   0  0
   -3.6385    5.8263    0.0000 O   0  0
   -5.3676    7.7660    0.0000 C   0  0
   -4.2479    8.7654    0.0000 O   0  0
   -4.5526   10.2350    0.0000 C   0  0
   -5.9779   10.7028    0.0000 C   0  0
   -6.2854   12.1710    0.0000 C   0  0
   -5.1677   13.1713    0.0000 C   0  0
   -5.4752   14.6395    0.0000 Cl  0  0
   -3.7425   12.7036    0.0000 C   0  0
   -3.4350   11.2355    0.0000 C   0  0
   -2.0097   10.7678    0.0000 Cl  0  0
   -4.4526    3.3598    0.0000 C   0  0
   -4.1450    1.8917    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 33 34  1  0
 21 35  1  0
 35 36  2  0
 36 18  1  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
 39  4  1  0
 39  8  1  0
M  END
> <name>
CCI_2022

> <id>
33313

> <plate>
HYCPK24638

> <well>
P6

> <supplier_cmpd_name>
ST 2825

> <ctcr_id>
14942

> <supplier_cmpd_id>
HY-50937

> <smiles>
NC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)Cc4ccc(NC(=O)COc5ccc(Cl)cc5Cl)cc4)C(=O)N12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-50937,"ST 2825","ST 2825"}

> <pdid>
PD062219

> <targets>
{MyD88}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 50  0  0  1  0            999 V2000
   -6.5090   -8.0810    0.0000 C   0  0
   -6.2441   -6.6045    0.0000 C   0  0
   -4.8326   -6.0945    0.0000 N   0  0
   -3.6835   -7.0599    0.0000 C   0  0
   -2.2733   -6.5486    0.0000 C   0  0
   -4.5676   -4.6173    0.0000 C   0  0
   -3.1561   -4.1073    0.0000 C   0  0
   -2.8911   -2.6300    0.0000 S   0  0
   -4.3021   -3.1391    0.0000 O   0  0
   -4.0376   -1.6628    0.0000 O   0  0
   -1.4800   -2.1200    0.0000 C   0  0  2  0  0  0
   -0.2200   -2.9900    0.0000 C   0  0
    0.9300   -2.1200    0.0000 C   0  0
    0.5400   -0.6400    0.0000 N   0  0
   -1.0000   -0.6400    0.0000 C   0  0  1  0  0  0
   -2.9400    0.0100    0.0000 C   0  0
   -2.9400    1.5100    0.0000 O   0  0
   -4.2600   -0.7000    0.0000 O   0  0
   -5.5900    0.0100    0.0000 C   0  0  1  0  0  0
   -6.9046   -0.7146    0.0000 C   0  0
   -6.9349   -2.2143    0.0000 C   0  0
   -8.1884    0.0611    0.0000 C   0  0
   -5.5900    1.5200    0.0000 C   0  0  2  0  0  0
   -6.9236    2.2067    0.0000 C   0  0
   -4.2600    2.3100    0.0000 C   0  0
   -4.2600    3.8500    0.0000 C   0  0
   -2.9600    4.5900    0.0000 C   0  0
   -2.9600    6.0900    0.0000 O   0  0
   -1.6800    3.8500    0.0000 N   0  0
   -0.3800    4.5900    0.0000 C   0  0
    0.8900    3.8500    0.0000 C   0  0
    2.1800    4.5900    0.0000 C   0  0
    2.1823    6.0599    0.0000 C   0  0
    4.7600    4.5900    0.0000 C   0  0
    6.0589    3.8480    0.0000 C   0  0  1  0  0  0
    7.3619    4.5911    0.0000 O   0  0
    6.0300    2.3100    0.0000 C   0  0
    7.3100    1.5600    0.0000 C   0  0
    8.6142    2.3010    0.0000 O   0  0
    7.3100    0.0900    0.0000 C   0  0
    5.9300   -0.7600    0.0000 C   0  0
    5.3700   -2.1900    0.0000 O   0  0
    3.9200   -2.1900    0.0000 C   0  0
    3.4900   -0.7200    0.0000 C   0  0
    4.7600    0.1300    0.0000 N   0  0
    1.8700    0.0000    0.0000 C   0  0
    1.8700    1.5000    0.0000 O   0  0
    3.1699    7.1889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
 11  8  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 11  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 41  2  0
 44 46  1  0
 46 14  1  0
 46 47  2  0
 33 48  1  0
M  END
> <name>
CCI_2022

> <id>
33314

> <plate>
HYCPK24635

> <well>
O15

> <supplier_cmpd_name>
Dalfopristin

> <ctcr_id>
14435

> <supplier_cmpd_id>
HY-A0241

> <smiles>
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=O)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RP54476,HY-A0241,Dalfopristin,Dalfopristin}

> <pdid>
PD053274

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.6396   -8.4623    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
CCI_2022

> <id>
33315

> <plate>
HYCPK24638

> <well>
P5

> <supplier_cmpd_name>
Oxyphenbutazone

> <ctcr_id>
1659

> <supplier_cmpd_id>
HY-B1355A

> <smiles>
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3

> <pd_targets>
{AMPC,ALDH1A1,TGR,NAPRT,RORC,HPGD,MAPT,G6PD-6PGL,CYP3A4,SLC22A6,PTGS1,PTGS2,CYP1A2,CYP2C19,LMNA,CYP2C9,MAPK1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein",Transporter,"Other nuclear protein",Hydrolase,Oxidoreductase,Ligase,"Nuclear receptor","Cytochrome P450","Electrochemical transporter",Kinase,"
Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Cytochrome P450 family 1","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor s
ubfamily 1 group F","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Nuclear hor
mone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","Pro
staglandin synthases","CYP3 family","SLC22 family of organic cation and anion transporters","CYP1 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Organ
ic anion transporters (OATs)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Neuronal System","Transport of small molecules","Cell Cycle","Immune System","Biological oxidations","Metabolism of vitamins and cofactors","RNA Polymera
se II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","SLC-mediated transmembrane transport",Mitotic,"Innate Immune System","Phase I - Functionalization of compounds","Me
tabolism of water-soluble vitamins and cofactors","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transm
ission","Transport of bile salts and organic acids","metal ions and amine compounds","M Phase","Toll-like Receptor Cascades","Ethanol oxidation","Nicotinate metabolism","Transcriptional regulation by 
RUNX3","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Organic cation/anion/zwitterion transport","Cytochrome P450 - arranged by substrate type","Mitotic Met
aphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Nicotinamide salvaging","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Post NMDA receptor activa
tion events","Biosynthesis of maresins","Organic anion transport",Xenobiotics,"Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Activation of AMPK downstream of NMDARs","Biosynthesis of
 maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Initiation of Nuclear Envelope (NE
) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{oxyphenbutazone,Oxyphenylbutazone,129-20-4,129204,Tandearil,Oxifenylbutazon,Oxiphenbutazone,Butapirone,Flamaril,Oxazolidin,Tanderil,Oxyphenobutazone,p-Oxyphenylbutazone,pOxyphenylbutazone,Oxi-Fenibut
ol,OxiFenibutol,Artroflog,Butaflogin,Butanova,Butazonic,Butilene,Crovaril,Deflo,1500455,Prestw-1049,OXYPHENBUTAZONE,Oxyphenbutazone}

> <pdid>
PD001819

> <targets>
{Bacterial,COX}

> <classes>
{antiinflammatory,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{4641}

$$$$
CCI_2022
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   10.4996   -2.6110    0.0000 F   0  0
    8.9996   -2.6110    0.0000 C   0  0
    8.2496   -3.9100    0.0000 C   0  0
    6.7496   -3.9099    0.0000 C   0  0
    5.9995   -2.6109    0.0000 C   0  0
    6.7496   -1.3119    0.0000 C   0  0
    8.2496   -1.3119    0.0000 C   0  0
    4.4987   -2.6078    0.0000 C   0  0
    3.7501   -1.3070    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -3.8909    1.2065    0.0000 N   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 O   0  0
   -3.4273    2.6338    0.0000 C   0  0
   -4.3416    3.8166    0.0000 C   0  0
   -3.7717    5.2042    0.0000 C   0  0
   -2.2852    5.4044    0.0000 C   0  0
   -1.3685    4.2170    0.0000 C   0  0
   -1.9384    2.8295    0.0000 C   0  0
    3.7461   -3.9062    0.0000 C   0  0
    2.2460   -3.9057    0.0000 C   0  0
    1.4955   -5.2045    0.0000 C   0  0
    2.2450   -6.5038    0.0000 C   0  0
    1.4945   -7.8026    0.0000 F   0  0
    3.7450   -6.5044    0.0000 C   0  0
    4.4955   -5.2056    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
M  END
> <name>
CCI_2022

> <id>
33316

> <plate>
HYCPK24640

> <well>
J4

> <supplier_cmpd_name>
Fluspirilene

> <ctcr_id>
2851

> <supplier_cmpd_id>
HY-B1655

> <smiles>
Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5

> <pd_targets>
{CCK,MAPT,PMP22,FFP,ALOX15,KMT2A,MEN1,BLM,THPO,NPSR1,CYP2C9,CYP1A2,DRD2,ADRA1A,OPRK1,ADRA2B,DRD3,CHRM2,HRH1,TAC1,SIGMAR1,KCNK2,HTR1E,HTR1A,KCNH2,NFO,RORC,MAPK1,XBP1,SLC6A4,ADRA2A,ADRA2C,SLC6A3,DNAB,RE
P,LMNA,CYP2C19,HIF1A,L3MBTL1,CYP2D6,GMNN,HTR3A,OPRM1,TBXA2R,CHRM1,TP53,GAA,HTR2A,CCKBR,HTR6,HTR1D,NFKB1,ADRB2,RECA,CYP3A4,HTR1B,ADRB1,OPRD1,ARRB1,HTT,CACNA1C,SCN10A,GABRA1,CYSLTR1,MTOR,GLRA1,OPRL1,HTR
2B,CACNG1}

> <pathway_gtopdb>
{"Secreted protein","Other cytosolic protein","Unclassified protein",Enzyme,"Epigenetic regulator","Membrane receptor","Ion channel","Transcription factor",Transporter,"Other nuclear protein",Transfer
ase,Oxidoreductase,Reader,"Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel",Hydrolase,"Nuclear receptor",Kinase,"Electrochemical transporter","Ligand-gated ion channe
l",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Potassium channels","Nuclear hormone receptor subfami
ly 1","Protein Kinase","SLC superfamily of solute carriers","Methyl-lysine/arginine binding protein","5HT3 receptor","Cytochrome P450 family 3","Voltage-gated calcium channel","Voltage-gated sodium ch
annel","GABA-A receptor","Glycine receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Monoamine receptor","Two-pore domain potassium channel","V
oltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","SLC06 neurotransmitter transporter family","MBT domain","Cytochrome P450 family 2D","Lipid-l
ike ligand receptor (family A GPCR)","Cytochrome P450 family 3A","Atypical protein kinase group","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 1A1","Dopamine receptor","Adrenergic rec
eptor","Opioid receptor","Acetylcholine receptor","Histamine receptor","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 2
C19","Cytochrome P450 2D6","Prostanoid receptor","Cholecystokinin receptor","Cytochrome P450 3A4","Leukotriene receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical prot
ein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels",Transporters,"Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","Sigma receptors","Voltage-gated ion channels","Nuclear hor
mone receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Anti-infective targets","Ligand-gated ion channels","3.2.1.- Glycosidases",Lipoxygenases,"Neuropeptide S receptor","CYP2 fa
mily: drug metabolising subset","CYP1 family","Dopamine receptors",Adrenoceptors,"Opioid receptors","Acetylcholine receptors (muscarinic)","Histamine receptors","Potassium channels","5-Hydroxytryptami
ne receptors","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter transporter family","Viral protein targets","5-HT<sub>3</sub> receptors","Prost
anoid receptors","Cholecystokinin receptors","CYP3 family","Voltage-gated calcium channels","Voltage-gated sodium channels","GABA<sub>A</sub> receptors","Leukotriene receptors",Atypical,"Glycine recep
tors","Two P domain potassium channels","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","Coronavirus (CoV) proteins","Phosphatidy
l inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Developmental Biology",Metabolism,"DNA Repair",Hemostasis,Disease,"Gene expression (Transcription)","Muscle contraction","Immune System","Metabolism of protei
ns","Cell Cycle","Cellular responses to external stimuli","Signaling by GPCR","Transmission across Chemical Synapses","Nervous system development","Metabolism of lipids","DNA Double-Strand Break Repai
r","Platelet activation","signaling and aggregation","Infectious disease","Biological oxidations","RNA Polymerase II Transcription","Potassium Channels","Cardiac conduction","Innate Immune System","Un
folded Protein Response (UPR)","Disorders of transmembrane transporters",Mitotic,"Cellular responses to stress","Cell Cycle Checkpoints","Diseases of metabolism","Cytokine Signaling in Immune system",
"Diseases of signal transduction by growth factor receptors and second messengers","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated init
iation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Leishmania infection","Phase I - Fun
ctionalization of compounds","Generic Transcription Pathway","SARS-CoV Infections","Tandem pore domain potassium channels","Phase 3 - rapid repolarisation","Toll-like Receptor Cascades","ATF6 (ATF6-al
pha) activates chaperones","Neurotransmitter clearance","SLC transporter disorders","M Phase","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","GPCR downstream signalling","G1/S D
NA Damage Checkpoints","Diseases of carbohydrate metabolism","Signaling by Interleukins","Oncogenic MAPK signaling","Axon guidance","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors
 and postsynaptic events","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Cytochrome P450 - 
arranged by substrate type","Transcriptional Regulation by MECP2","Potential therapeutics for SARS","TWIK related potassium channel (TREK)","Transcriptional regulation by RUNX3","Toll Like Receptor 5 
(TLR5) Cascade","ATF6 (ATF6-alpha) activates chaperone genes","Serotonin clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","SARS-CoV-1 Infection","Mi
totic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","G1/S Transition","G alpha (i) signalling events","p53-Dep
endent G1/S DNA damage checkpoint","Glycogen storage diseases","G alpha (q) signalling events","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Signaling by RAS mutants","NCAM sign
aling for neurite out-growth","L1CAM interactions","GABA receptor activation","Peptide ligand-binding receptors","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","HDR through Homol
ogous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding receptors","MECP2 regulates neuronal receptors and channels","RUNX3 Re
gulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","SARS-CoV-1 Genome Replication and Transcription","Mitotic Anaphase","Regulation of TP53 Activity","Activation 
of the pre-replicative complex","Opioid Signalling","Eicosanoid ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Glycogen storage disease type II (GAA)","Gastrin-CREB signalling pathw
ay via PKC and MAPK","Interleukin-1 signaling","Biosynthesis of maresins","Signaling downstream of RAS mutants","Regulation of MECP2 expression and activity","NCAM1 interactions","Interaction between 
L1 and Ankyrins","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cy
tokines production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors",Adrenoceptors,"Muscarinic acetylcholine receptors","Histamine receptors",
"Tachykinin receptors bind tachykinins","Serotonin receptors","MAP kinase activation","Replication of the SARS-CoV-1 genome","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Met
hylation","G-protein activation","Prostanoid ligand receptors","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","LTC4-CYSLTR mediated IL4 product
ion","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Env
elope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CACNG1,DRD2,HRH1,HTR1A,HTR1D,HTR1E,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW90,Fluspirilene,Redeptin,Imap,1841-19-6,1841196,Fluspirilen,"Fluspirilenum (INN-Latin)","Fluspirilenum (INNLatin)","Fluspirileno (INN-Spanish)","Fluspirileno (INNSpanish)",McN-JR-6218,McNJR6218,
"R 6218",Fluspiriline,"8-(4,4-bis(4-fluorophenyl)butyl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one","8(4,4bis(4fluorophenyl)butyl)1phenyl1,3,8triazaspiro(4.5)decan4one",UNII-C5QA4GLR9M,UNIIC5QA4GLR9M,
"R 6218;Re",Prestw-906}

> <pdid>
PD002717

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{3396}

$$$$
CCI_2022
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
    7.9464    8.9883    0.0000 C   0  0
    8.9535    7.8767    0.0000 C   0  0
   10.4197    8.1936    0.0000 O   0  0
    8.4937    6.4481    0.0000 O   0  0
    7.0267    6.1311    0.0000 C   0  0
    7.4856    7.5591    0.0000 C   0  0
    6.0196    7.2427    0.0000 C   0  0
    6.5669    4.7024    0.0000 C   0  0
    5.0999    4.3854    0.0000 C   0  0
    4.6401    2.9568    0.0000 C   0  0
    5.6472    1.8451    0.0000 O   0  0
    3.1731    2.6397    0.0000 C   0  0  1  0  0  0
    2.1660    3.7514    0.0000 C   0  0
    2.7140    1.2135    0.0000 C   0  0  1  0  0  0
    3.5957    0.0000    0.0000 C   0  0  1  0  0  0
    2.7140   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
    5.0957    0.0000    0.0000 O   0  0
    4.1803    1.5281    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 12  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 26  1  0
 32 33  1  0
 32 34  1  0
 29 35  1  1
 22 36  1  1
 18 37  1  1
 17 38  1  0
 15 39  1  6
 12 40  1  1
M  END
> <name>
CCI_2022

> <id>
33317

> <plate>
HYCPK24645

> <well>
P10

> <supplier_cmpd_name>
Cucurbitacin I

> <ctcr_id>
8258

> <supplier_cmpd_id>
HY-N1405

> <smiles>
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](CC2([C@@]1(CC(=O)[C@@]3(C2CC=C4C3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3404,14747,"Cucurbitacin B","cucurbitacin I"}

> <pdid>
PD011564

> <targets>
{JAK,STAT}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{122130491}

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.6021   -2.4977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 N   0  3
    1.2961   -5.2531    0.0000 O   0  0
    2.1651   -3.2546    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 21 11  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2  22   1  24  -1
M  END
> <name>
CCI_2022

> <id>
33318

> <plate>
HYCPK24633

> <well>
O21

> <supplier_cmpd_name>
Aristolochic acid C

> <ctcr_id>
14035

> <supplier_cmpd_id>
HY-N1450

> <smiles>
OC(=O)c1cc2OCOc2c3c4cc(O)ccc4cc(c13)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1450,"Aristolochic acid C","Aristolochic acid C"}

> <pdid>
PD056719

> <targets>
{Phospholipase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0  2  0  0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 14  4  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
M  END
> <name>
CCI_2022

> <id>
33319

> <plate>
HYCPK24638

> <well>
O7

> <supplier_cmpd_name>
Pterosin B

> <ctcr_id>
14929

> <supplier_cmpd_id>
HY-N1570

> <smiles>
C[C@@H]1Cc2cc(C)c(CCO)c(C)c2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N1570,"Pterosin B","Pterosin B"}

> <pdid>
PD127304

> <targets>
{Salt-inducible Kinase (SIK)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 46 55  0  0  1  0            999 V2000
    4.0604   -5.2706    0.0000 C   0  0
    3.0200   -4.1900    0.0000 N   0  0
    2.4600   -2.9200    0.0000 C   0  0
    3.3455   -1.7093    0.0000 O   0  0
    1.0700   -2.7700    0.0000 C   0  0  1  0  0  0
    0.2500   -1.6500    0.0000 C   0  0
   -1.0700   -2.0800    0.0000 C   0  0  1  0  0  0
   -1.0700   -3.4800    0.0000 C   0  0  2  0  0  0
   -2.4200   -3.9000    0.0000 N   0  0
   -3.2200   -2.8000    0.0000 C   0  0
   -4.6200   -2.6400    0.0000 C   0  0
   -5.1800   -1.3500    0.0000 C   0  0
   -4.3600   -0.2200    0.0000 C   0  0
   -2.9500   -0.3700    0.0000 C   0  0
   -2.3900   -1.6600    0.0000 C   0  0
    0.2500   -3.9000    0.0000 N   0  0
    0.8200   -5.1800    0.0000 C   0  0
   -0.0594   -6.3951    0.0000 O   0  0
    2.2000   -5.3200    0.0000 C   0  0  1  0  0  0
    1.0765   -6.3348    0.0000 C   0  0
    1.4117   -7.7969    0.0000 O   0  0
    1.3100   -4.3300    0.0000 S   0  0
    2.1000   -3.8200    0.0000 S   0  0
   -0.5616   -0.6680    0.0000 C   0  0  2  0  0  0
   -1.8737   -1.1617    0.0000 C   0  0
   -1.7746   -2.5462    0.0000 C   0  0  2  0  0  0
   -2.7376   -3.5597    0.0000 S   0  0
   -2.3432   -4.8905    0.0000 S   0  0
   -0.9869   -5.2218    0.0000 C   0  0  2  0  0  0
   -2.4396   -5.6490    0.0000 C   0  0
   -2.7719   -7.1117    0.0000 O   0  0
   -0.9485   -3.8911    0.0000 N   0  0
    0.3770   -3.1891    0.0000 C   0  0
   -1.8809   -4.0132    0.0000 C   0  0
   -2.9104   -5.1041    0.0000 O   0  0
   -0.0250   -4.2224    0.0000 C   0  0
    1.4317   -4.5802    0.0000 O   0  0
   -0.4183   -2.8775    0.0000 N   0  0
    0.3167   -1.7034    0.0000 C   0  0  1  0  0  0
    1.6179   -1.1505    0.0000 N   0  0
    1.5164    0.2059    0.0000 C   0  0
    2.4806    1.2335    0.0000 C   0  0
    2.0732    2.5795    0.0000 C   0  0
    0.7170    2.9109    0.0000 C   0  0
   -0.2613    1.8844    0.0000 C   0  0
    0.1461    0.5384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  8 16  1  0
 16  5  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  2  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23  5  1  0
  7 24  1  0
 24 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 26  1  0
 34 35  2  0
 29 36  1  0
 36 37  2  0
 36 38  1  0
 38 26  1  0
 38 39  1  0
 39 24  1  0
 39 40  1  6
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 24  1  0
 46 41  1  0
M  END
> <name>
CCI_2022

> <id>
33320

> <plate>
HYCPK24642

> <well>
O21

> <supplier_cmpd_name>
Chaetocin

> <ctcr_id>
15488

> <supplier_cmpd_id>
HY-N2019

> <smiles>
CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]67C[C@]89SS[C@](CO)(N(C)C8=O)C(=O)N9[C@H]6Nc%10ccccc7%10

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2019,Chaetocin,Chaetocin}

> <pdid>
PD018011

> <targets>
{Antibiotic,Bacterial,Histone Methyltransferase}

> <classes>
{Anti-infection,Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 57 62  0  0  1  0            999 V2000
   -0.2360   -5.4963    0.0000 C   0  0
   -0.6980   -4.0693    0.0000 C   0  0  2  0  0  0
   -2.1658   -3.7561    0.0000 C   0  0  2  0  0  0
   -2.6277   -2.3290    0.0000 O   0  0
   -3.1716   -4.8700    0.0000 C   0  0  1  0  0  0
   -2.7097   -6.2971    0.0000 O   0  0
   -4.6394   -4.5568    0.0000 C   0  0  1  0  0  0
   -5.1014   -3.1297    0.0000 O   0  0
   -5.6452   -5.6707    0.0000 C   0  0
   -5.1833   -7.0978    0.0000 C   0  0
   -6.6500   -6.7845    0.0000 C   0  0
   -7.1122   -5.3577    0.0000 O   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0031    7.5008    0.0000 O   0  0
   -1.3040    8.2494    0.0000 C   0  0  2  0  0  0
   -2.6005    7.4949    0.0000 O   0  0
   -3.9021    8.2404    0.0000 C   0  0  2  0  0  0
   -5.1977    7.4828    0.0000 C   0  0
   -5.1904    5.9820    0.0000 O   0  0
   -6.4860    5.2245    0.0000 C   0  0  2  0  0  0
   -7.7877    5.9699    0.0000 O   0  0
   -9.0841    5.2154    0.0000 C   0  0  2  0  0  0
  -10.3850    5.9639    0.0000 C   0  0
  -10.3881    7.4639    0.0000 O   0  0
   -9.0789    3.7154    0.0000 C   0  0  1  0  0  0
  -10.3753    2.9608    0.0000 O   0  0
   -7.7773    2.9699    0.0000 C   0  0  2  0  0  0
   -7.7720    1.4699    0.0000 O   0  0
   -6.4808    3.7244    0.0000 C   0  0  1  0  0  0
   -5.1792    2.9789    0.0000 O   0  0
   -3.9073    9.7404    0.0000 C   0  0  1  0  0  0
   -5.2089   10.4859    0.0000 O   0  0
   -2.6109   10.4949    0.0000 C   0  0  2  0  0  0
   -2.6161   11.9949    0.0000 O   0  0
   -1.3093    9.7494    0.0000 C   0  0  1  0  0  0
   -0.0128   10.5039    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  6
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  6
 30 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 34 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 32  1  0
 41 42  1  6
 29 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 27  1  0
 47 48  1  1
 25 49  1  0
 49 21  1  0
 49 50  1  0
 49 51  1  0
 22 52  1  0
 52 18  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 13  1  0
 56 16  1  0
 56 57  1  6
M  END
> <name>
CCI_2022

> <id>
33321

> <plate>
HYCPK24633

> <well>
O17

> <supplier_cmpd_name>
Momordicoside A

> <ctcr_id>
14031

> <supplier_cmpd_id>
HY-N2111

> <smiles>
C[C@H]([C@H](O)[C@@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2111,"Momordicoside A","Momordicoside A"}

> <pdid>
PD125512

> <targets>
{Phosphatase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 65 72  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -11.6932   -5.2562    0.0000 C   0  0  2  0  0  0
  -11.6943   -3.7561    0.0000 O   0  0
  -12.9938   -3.0070    0.0000 C   0  0  1  0  0  0
  -14.2924   -3.7579    0.0000 C   0  0  1  0  0  0
  -15.5911   -3.0056    0.0000 O   0  0
  -16.8924   -3.7534    0.0000 C   0  0  2  0  0  0
  -17.0302   -5.2343    0.0000 O   0  0
  -18.4974   -5.5462    0.0000 C   0  0  1  0  0  0
  -19.1039   -6.9162    0.0000 C   0  0
  -18.2205   -8.1284    0.0000 O   0  0
  -19.2474   -4.2472    0.0000 C   0  0  2  0  0  0
  -20.7392   -4.0904    0.0000 O   0  0
  -18.2437   -3.1324    0.0000 C   0  0  1  0  0  0
  -18.5469   -1.6634    0.0000 O   0  0
  -14.2914   -5.2579    0.0000 C   0  0  2  0  0  0
  -15.5899   -6.0087    0.0000 O   0  0
  -12.9918   -6.0070    0.0000 C   0  0  1  0  0  0
  -12.9909   -7.5070    0.0000 O   0  0
  -12.9979   -1.5062    0.0000 C   0  0
  -14.2985   -0.7589    0.0000 O   0  0
  -11.7007   -0.7531    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 O   0  0
   -3.8990    0.7492    0.0000 O   0  0
   -3.9009    2.2500    0.0000 C   0  0  2  0  0  0
   -2.6013    2.9991    0.0000 O   0  0
   -2.6002    4.4991    0.0000 C   0  0  2  0  0  0
   -1.2983    5.2458    0.0000 C   0  0
   -0.0009    4.4930    0.0000 O   0  0
   -3.8986    5.2501    0.0000 C   0  0  1  0  0  0
   -3.8975    6.7501    0.0000 O   0  0
   -5.1982    4.5011    0.0000 C   0  0  2  0  0  0
   -6.4967    5.2520    0.0000 O   0  0
   -5.1994    3.0011    0.0000 C   0  0  1  0  0  0
   -6.4990    2.2521    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  3
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 32  1  6
 31 33  1  0
 33 26  1  0
 33 34  1  1
 24 35  1  0
 35 36  1  1
 35 37  1  0
 37 21  1  0
 37 38  1  6
 23 39  1  1
 39 40  2  0
 39 41  1  0
 19 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 15  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 48  9  1  0
 48 14  1  0
 48 49  1  6
 11 50  1  0
 50  6  1  0
 50 51  1  1
 51  2  1  0
  6 52  1  6
 52 53  2  0
 52 54  1  0
 55 54  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  1
 58 59  1  0
 57 60  1  0
 60 61  1  6
 60 62  1  0
 62 63  1  1
 62 64  1  0
 64 55  1  0
 64 65  1  6
M  END
> <name>
CCI_2022

> <id>
33322

> <plate>
HYCPK24633

> <well>
M5

> <supplier_cmpd_name>
Araloside A

> <ctcr_id>
15970

> <supplier_cmpd_id>
HY-N2115

> <smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chikusetsusaponin IV",HY-N2115,"Araloside A","Araloside A"}

> <pdid>
PD071298

> <targets>
{Renin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0  2  0  0  0
   -5.9764   -1.0603    0.0000 C   0  0
   -5.3634   -2.4303    0.0000 C   0  0
   -6.2421   -3.6460    0.0000 C   0  0
   -3.8713   -2.5839    0.0000 C   0  0
   -5.7073    1.5264    0.0000 N   0  0
   -4.8257    2.7399    0.0000 C   0  0  1  0  0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -5.4358    4.1102    0.0000 C   0  0
   -4.5541    5.3237    0.0000 O   0  0
   -6.9275    4.2670    0.0000 N   0  0
   -7.8086    5.4800    0.0000 C   0  0
   -9.2351    5.0165    0.0000 C   0  0
   -9.2351    3.5165    0.0000 C   0  0
   -7.8092    3.0535    0.0000 C   0  0  1  0  0  0
   -7.1991    1.6831    0.0000 C   0  0
   -8.0808    0.4696    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  2  3
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18  6  1  0
 18  9  2  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  6
 25 21  1  0
 25 26  1  0
 26 15  1  0
 26 27  2  0
  7 28  2  0
 28  3  1  0
M  END
> <name>
CCI_2022

> <id>
33323

> <plate>
HYCPK24644

> <well>
P16

> <supplier_cmpd_name>
Fumitremorgin C

> <ctcr_id>
1531

> <supplier_cmpd_id>
HY-N2143

> <smiles>
COc1ccc2c([nH]c3[C@H](C=C(C)C)N4[C@@H](Cc23)C(=O)N5CCC[C@H]5C4=O)c1

> <pd_targets>
{ABCG2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCG subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCG subfamily"}

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fumitremorgin C",118974-02-0,118974020,NSC719655,CHEBI:72763,fumitremorgin-c,fumitremorginc,"Fumitremorgin C, Aspergillus. fumigatus",SM-Q,SMQ,MLS004257389,CHEMBL410316,SCHEMBL13113871,BDBM32628,GTP
L10008,DTXSID10328045,HY-N2143,HYN2143,ZINC5854773,MFCD08702652,AKOS024457321,CS,"NSC 719655"}

> <pdid>
PD020031

> <targets>
{Antibiotic,Bacterial,BCRP}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{403923}

$$$$
CCI_2022
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20  3  1  0
 20 13  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
CCI_2022

> <id>
33324

> <plate>
HYCPK24640

> <well>
P13

> <supplier_cmpd_name>
Sophoflavescenol

> <ctcr_id>
15251

> <supplier_cmpd_id>
HY-N2284

> <smiles>
COc1cc(O)c(CC=C(C)C)c2OC(=C(O)C(=O)c12)c3ccc(O)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2284,Sophoflavescenol,Sophoflavescenol}

> <pdid>
PD100231

> <targets>
{AChE,Beta-secretase,Phosphodiesterase (PDE)}

> <classes>
{Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 42 47  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.4641    3.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0  1  0  0  0
   -3.8955   -0.7505    0.0000 C   0  0  2  0  0  0
   -2.5953   -1.4984    0.0000 O   0  0
   -5.1933   -1.5025    0.0000 C   0  0  2  0  0  0
   -6.4936   -0.7546    0.0000 O   0  0
   -6.4959    0.7454    0.0000 C   0  0
   -7.7962    1.4934    0.0000 C   0  0
   -7.7986    2.9934    0.0000 C   0  0
   -9.0988    3.7413    0.0000 O   0  0
   -6.5007    3.7454    0.0000 C   0  0
   -5.2005    2.9975    0.0000 C   0  0
   -4.3353    3.4989    0.0000 O   0  0
   -5.1981    1.4975    0.0000 C   0  0
   -5.1909   -3.0033    0.0000 C   0  0
   -6.4876   -3.7575    0.0000 C   0  0
   -6.4828   -5.2575    0.0000 C   0  0
   -5.1814   -6.0034    0.0000 C   0  0
   -5.1767   -7.5034    0.0000 O   0  0
   -3.8848   -5.2492    0.0000 C   0  0
   -3.0172   -5.7465    0.0000 O   0  0
   -3.8895   -3.7493    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.1694   -5.7474    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 11  1  0
 23 16  1  0
 14 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 10 32  2  0
 32  4  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 34 35  1  1
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 42 35  1  0
M  END
> <name>
CCI_2022

> <id>
33325

> <plate>
HYCPK24642

> <well>
O20

> <supplier_cmpd_name>
Procyanidin B3

> <ctcr_id>
15487

> <supplier_cmpd_id>
HY-N2345

> <smiles>
O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5)c2O[C@@H]1c6ccc(O)c(O)c6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2345,"Procyanidin B3","Procyanidin B3"}

> <pdid>
PD044184

> <targets>
{Histone Acetyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7988    1.4909    0.0000 C   0  0
   -9.0952    0.7364    0.0000 C   0  0
   -9.0900   -0.7636    0.0000 C   0  0
   -7.7884   -1.5091    0.0000 C   0  0
   -6.4920   -0.7546    0.0000 C   0  0
  -10.3871   -1.5185    0.0000 C   0  0
  -11.6900   -0.7751    0.0000 C   0  0
  -12.9853   -1.5317    0.0000 C   0  0
  -14.2881   -0.7882    0.0000 O   0  0
  -12.9777   -3.0317    0.0000 C   0  0
  -14.2729   -3.7882    0.0000 C   0  0
  -15.5757   -3.0448    0.0000 O   0  0
  -14.2653   -5.2882    0.0000 C   0  0
  -12.9625   -6.0316    0.0000 C   0  0
  -12.9549   -7.5316    0.0000 O   0  0
  -11.6673   -5.2751    0.0000 C   0  0
  -11.6749   -3.7751    0.0000 C   0  0
  -10.3796   -3.0185    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 27  1  0
 34 35  1  0
 35 23  1  0
 15 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 12  1  0
 39 40  1  0
 40  8  1  0
M  END
> <name>
CCI_2022

> <id>
33326

> <plate>
HYCPK24633

> <well>
O19

> <supplier_cmpd_name>
Hinokiflavone

> <ctcr_id>
14033

> <supplier_cmpd_id>
HY-N2360

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)c(Oc4ccc(cc4)C5=CC(=O)c6c(O)cc(O)cc6O5)c(O)cc3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2360,Hinokiflavone,Hinokiflavone}

> <pdid>
PD125472

> <targets>
{E1/E2/E3 Enzyme}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
CCI_2022

> <id>
33327

> <plate>
HYCPK24633

> <well>
O11

> <supplier_cmpd_name>
²-Hydroxypropiovanillone

> <ctcr_id>
14025

> <supplier_cmpd_id>
HY-N2929

> <smiles>
COc1cc(ccc1O)C(=O)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N2929,²-Hydroxypropiovanillone,²-Hydroxypropiovanillone}

> <pdid>

> <targets>
{Glucosidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 96106  0  0  0  0            999 V2000
   11.6949   -2.2426    0.0000 C   0  0
   10.3969   -2.9944    0.0000 C   0  0
    9.0968   -2.2463    0.0000 O   0  0
    7.7987   -2.9981    0.0000 C   0  0
    6.4994   -2.2469    0.0000 O   0  0
    6.4994   -0.7460    0.0000 C   0  0
    7.7969    0.0066    0.0000 C   0  0
    9.0975   -0.7407    0.0000 O   0  0
    7.7939    1.5066    0.0000 C   0  0
    9.0914    2.2593    0.0000 O   0  0
    6.4933    2.2540    0.0000 C   0  0
    5.1958    1.5013    0.0000 O   0  0
    5.1988    0.0012    0.0000 C   0  0
    3.8990   -0.7492    0.0000 O   0  0
    2.5988    0.0004    0.0000 C   0  0
    2.5983    1.5004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2636    2.2496    0.0000 C   0  0
   -2.5801   -0.0303    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0
   -0.8660   -7.0000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
   -1.2990   -9.7500    0.0000 C   0  0
   -2.1650  -10.2500    0.0000 O   0  0
    0.0001  -10.5000    0.0000 C   0  0
   -0.0030  -12.0008    0.0000 O   0  0
   -1.3038  -12.7494    0.0000 C   0  0
   -2.6004  -11.9950    0.0000 O   0  0
   -3.9020  -12.7405    0.0000 C   0  0
   -5.1976  -11.9829    0.0000 C   0  0
   -5.1903  -10.4821    0.0000 O   0  0
   -6.4859   -9.7246    0.0000 C   0  0
   -7.7876  -10.4701    0.0000 O   0  0
   -9.0841   -9.7155    0.0000 C   0  0
  -10.3849  -10.4641    0.0000 C   0  0
  -10.3879  -11.9641    0.0000 O   0  0
   -9.0788   -8.2156    0.0000 C   0  0
  -10.3753   -7.4611    0.0000 O   0  0
   -7.7772   -7.4701    0.0000 C   0  0
   -7.7720   -5.9701    0.0000 O   0  0
   -6.4808   -8.2246    0.0000 C   0  0
   -5.6130   -7.7275    0.0000 O   0  0
   -3.9071  -14.2405    0.0000 C   0  0
   -5.2088  -14.9860    0.0000 O   0  0
   -2.6107  -14.9950    0.0000 C   0  0
   -2.6159  -16.4949    0.0000 O   0  0
   -1.3091  -14.2494    0.0000 C   0  0
   -0.0127  -15.0039    0.0000 O   0  0
    1.2991   -9.7500    0.0000 C   0  0
    2.5626   -8.9784    0.0000 C   0  0
    3.4523   -9.4348    0.0000 O   0  0
    1.2628  -11.2303    0.0000 C   0  0
    2.5613  -11.9813    0.0000 O   0  0
    1.2991   -8.2500    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    2.5981   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    2.1651   -4.7500    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    1.2990   -2.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.4641   -1.0000    0.0000 O   0  0
    7.8009   -4.4981    0.0000 C   0  0
    6.5030   -5.2500    0.0000 O   0  0
    9.1010   -5.2463    0.0000 C   0  0
    9.1031   -6.7463    0.0000 O   0  0
   10.3990   -4.4944    0.0000 C   0  0
   11.7013   -5.2404    0.0000 O   0  0
   12.9990   -4.4863    0.0000 C   0  0
   12.9917   -2.9862    0.0000 O   0  0
   14.2871   -2.2299    0.0000 C   0  0
   15.5898   -2.9736    0.0000 C   0  0
   16.8852   -2.2173    0.0000 O   0  0
   15.5971   -4.4736    0.0000 C   0  0
   16.8989   -5.2203    0.0000 O   0  0
   16.9041   -6.7211    0.0000 C   0  0
   15.6918   -7.5826    0.0000 O   0  0
   16.1573   -9.0086    0.0000 C   0  0
   17.6573   -9.0065    0.0000 C   0  0
   19.1461   -8.8240    0.0000 O   0  0
   17.0325  -10.3564    0.0000 C   0  0
   16.0381  -10.4627    0.0000 O   0  0
   18.1188   -7.5793    0.0000 C   0  0
   19.5420   -7.1053    0.0000 O   0  0
   14.3017   -5.2299    0.0000 C   0  0
   14.3066   -6.2299    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 17  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 41  1  0
 50 51  1  0
 38 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 36  1  0
 56 57  1  0
 34 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  1  0
 58 63  1  0
 63 29  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 28  1  0
 66 67  1  0
 66 68  1  0
 68 25  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 71 17  1  0
 71 72  1  0
  4 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77  2  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 82 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 89 91  1  0
 91 92  1  0
 89 93  1  0
 93 86  1  0
 93 94  1  0
 84 95  1  0
 95 79  1  0
 95 96  1  0
M  END
> <name>
CCI_2022

> <id>
33328

> <plate>
HYCPK24635

> <well>
O21

> <supplier_cmpd_name>
Platycodin D3

> <ctcr_id>
14440

> <supplier_cmpd_id>
HY-N3519

> <smiles>
CC1OC(OC2C(O)C(O)COC2OC(=O)C34CCC(C)(C)CC3C5=CCC6C7(C)CC(O)C(OC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(CO)(CO)C7CCC6(C)C5(C)CC4O)C(O)C(O)C1OC%10OCC(O)C(OC%11OCC(O)(CO)C%11O)C%10O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N3519,"Platycodin D3","Platycodin D3"}

> <pdid>
PD125590

> <targets>
{HCV}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 48 55  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    1.2092    2.2982    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -0.3322    2.9564    0.0000 O   0  0
   -1.8249    3.1038    0.0000 C   0  0
   -2.5831    4.3980    0.0000 O   0  0
   -2.4263    1.7296    0.0000 C   0  0  1  0  0  0
   -2.8518    0.2912    0.0000 C   0  0
   -3.4273    2.8467    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -0.0778   -0.1210    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.4014   -4.4931    0.0000 C   0  0  2  0  0  0
   -3.8926   -4.6551    0.0000 C   0  0  1  0  0  0
   -4.7785   -3.4447    0.0000 O   0  0
   -4.4980   -6.0276    0.0000 C   0  0
   -5.9892   -6.1896    0.0000 O   0  0
   -3.6121   -7.2380    0.0000 C   0  0  1  0  0  0
   -4.2174   -8.6105    0.0000 C   0  0
   -3.3315   -9.8209    0.0000 C   0  0  2  0  0  0
   -2.4462  -11.0259    0.0000 O   0  0
   -1.8403   -9.6589    0.0000 C   0  0  2  0  0  0
   -1.2349   -8.2865    0.0000 C   0  0  2  0  0  0
    0.2575   -8.1275    0.0000 O   0  0
    1.1421   -9.3398    0.0000 C   0  0
    2.6337   -9.1809    0.0000 O   0  0
    0.5344  -10.7112    0.0000 C   0  0
   -2.1208   -7.0760    0.0000 C   0  0  1  0  0  0
   -0.6296   -6.9141    0.0000 C   0  0
   -1.5155   -5.7036    0.0000 C   0  0  1  0  0  0
   -0.0242   -5.5416    0.0000 C   0  0  2  0  0  0
    0.8597   -6.7545    0.0000 O   0  0
    2.3521   -6.5965    0.0000 C   0  0
    3.2355   -7.8087    0.0000 O   0  0
    2.9607   -5.2255    0.0000 C   0  0
    0.5811   -4.1692    0.0000 C   0  0  2  0  0  0
    2.0391   -4.5247    0.0000 O   0  0
    3.0768   -3.4404    0.0000 C   0  0
    4.5341   -3.7958    0.0000 O   0  0
    2.6564   -2.0005    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    1.1542   -2.6471    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  5  4  1  1
  5  3  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
  9 12  1  0
 12  5  1  0
 12 13  1  6
 14 12  1  1
 14 15  1  0
 15 16  1  1
 17 15  1  6
 18 17  1  1
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  6
 25 24  1  1
 25 26  1  0
 27 26  1  1
 27 25  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 23  1  0
 33 34  1  6
 35 33  1  6
 35 18  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 43 45  1  0
 41 46  1  0
 46 17  1  0
 46 47  1  6
 48 46  1  6
 48  2  1  0
 48 14  1  0
M  END
> <name>
CCI_2022

> <id>
33329

> <plate>
HYCPK24642

> <well>
P4

> <supplier_cmpd_name>
Taccalonolide AJ

> <ctcr_id>
15499

> <supplier_cmpd_id>
HY-N4208

> <smiles>
C[C@@H]1[C@@H]2O[C@@]23OC(=O)[C@@](C)(O)[C@]3(C)[C@@H]4[C@H](O)[C@H]5[C@@H]6[C@@H](O)C(=O)[C@H]7C[C@@H]8O[C@@H]8[C@H](OC(=O)C)[C@]7(C)[C@H]6[C@H](OC(=O)C)[C@H](OC(=O)C)[C@]5(C)[C@@H]14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N4208,"Taccalonolide AJ","Taccalonolide AJ"}

> <pdid>
PD125320

> <targets>
{Microtubule/Tubulin}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    3.6077    2.2223    0.0000 C   0  0
    2.3100    1.4700    0.0000 C   0  0
    1.0700    2.1800    0.0000 C   0  0  1  0  0  0
    3.1000    3.8300    0.0000 O   0  0
    5.0300    1.9400    0.0000 C   0  0
    6.5247    1.8144    0.0000 O   0  0
    2.3100    0.0500    0.0000 C   0  0  2  0  0  0
    1.0700   -0.6500    0.0000 C   0  0  1  0  0  0
    2.3654   -1.4063    0.0000 C   0  0
   -0.1600    0.0500    0.0000 C   0  0  2  0  0  0
   -0.1600    1.4700    0.0000 C   0  0  1  0  0  0
   -1.4590    2.2201    0.0000 O   0  0
   -1.4100   -0.6500    0.0000 C   0  0  1  0  0  0
   -1.4074    0.8500    0.0000 C   0  0
   -2.6500    0.0500    0.0000 C   0  0  2  0  0  0
   -2.6474    1.5500    0.0000 O   0  0
   -3.9000   -0.6500    0.0000 C   0  0
   -5.1941    0.1085    0.0000 O   0  0
   -3.9000   -2.0600    0.0000 C   0  0
   -2.6500   -2.7700    0.0000 C   0  0
   -2.6474   -4.2700    0.0000 C   0  0
   -1.4100   -2.0600    0.0000 C   0  0  2  0  0  0
   -0.1600   -2.7700    0.0000 C   0  0
    1.0700   -2.0600    0.0000 C   0  0
    2.3690   -2.8101    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  2  0
  7  5  1  6
  7  2  1  0
  7  8  1  0
  8  9  1  1
 10  8  1  1
 10 11  1  0
 11  3  1  0
 11 12  1  1
 10 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 13  1  0
 22 23  1  1
 23 24  1  0
 24  8  1  0
 24 25  2  0
M  END
> <name>
CCI_2022

> <id>
33330

> <plate>
HYCPK24643

> <well>
P7

> <supplier_cmpd_name>
Eurycomalactone

> <ctcr_id>
15619

> <supplier_cmpd_id>
HY-N4327

> <smiles>
CC1[C@H]2OC(=O)[C@@H]1[C@@]3(C)[C@H]([C@H]2O)[C@@]4(C)[C@H](O)C(=O)C=C(C)[C@@H]4CC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N4327,Eurycomalactone,Eurycomalactone}

> <pdid>
PD125233

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 11  1  0
 18 19  1  0
 19  8  1  0
 19 20  2  0
M  END
> <name>
CCI_2022

> <id>
33331

> <plate>
HYCPK24642

> <well>
P8

> <supplier_cmpd_name>
Desmethylglycitein

> <ctcr_id>
15503

> <supplier_cmpd_id>
HY-N5072

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)c(O)cc3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4',6,7-Trihydroxyisoflavone",HY-N5072,Desmethylglycitein,Desmethylglycitein}

> <pdid>
PD057176

> <targets>
{CDK,PI3K,PKC}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,PI3K/Akt/mTOR,TGF-beta/Smad}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  6  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  3
 15  6  1  0
 15 16  1  0
 16  2  1  0
 14 17  1  0
 17 18  2  3
 19 18  1  6
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 20  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 33 12  1  0
 33 19  1  0
 33 34  1  6
M  END
> <name>
CCI_2022

> <id>
33332

> <plate>
HYCPK24633

> <well>
O15

> <supplier_cmpd_name>
Saikogenin A

> <ctcr_id>
14029

> <supplier_cmpd_id>
HY-N6584

> <smiles>
CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(C)C(=C2C1)C=C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6584,"Saikogenin A","Saikogenin A"}

> <pdid>
PD100180

> <targets>
{Dipeptidyl Peptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.7115    0.3949    0.0000 S   0  0
   -3.1750   -1.0317    0.0000 S   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    0.0031    2.7742    0.0000 N   0  0
    1.3039    3.5228    0.0000 C   0  0
    1.3070    5.0228    0.0000 O   0  0
    2.6016    2.7705    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  2  1  0
 10  6  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
CCI_2022

> <id>
33333

> <plate>
HYCPK24635

> <well>
O14

> <supplier_cmpd_name>
Thiolutin

> <ctcr_id>
14434

> <supplier_cmpd_id>
HY-N6712

> <smiles>
CN1C(=O)C(=C2SSC=C12)NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetopyrrothin,HY-N6712,Thiolutin,Thiolutin}

> <pdid>
PD020067

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 12 13  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12  2  1  0
 12  6  1  6
M  END
> <name>
CCI_2022

> <id>
33334

> <plate>
HYCPK24636

> <well>
P5

> <supplier_cmpd_name>
Swainsonine

> <ctcr_id>
14617

> <supplier_cmpd_id>
HY-N6722

> <smiles>
O[C@@H]1CCCN2C[C@@H](O)[C@@H](O)[C@@H]12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tridolgosir,HY-N6722,Swainsonine,Swainsonine}

> <pdid>
PD014053

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 35 42  0  0  0  0            999 V2000
   -2.1898   -6.9072    0.0000 C   0  0
   -1.5700   -5.5412    0.0000 O   0  0
   -0.0765   -5.3940    0.0000 C   0  0
    0.7970   -6.6134    0.0000 O   0  0
    0.5600   -4.0500    0.0000 C   0  0
    2.0502   -3.8790    0.0000 O   0  0
   -0.9400   -4.0500    0.0000 C   0  0
   -1.4100   -2.5800    0.0000 C   0  0
   -0.1700   -1.6900    0.0000 O   0  0
    1.0600   -2.5800    0.0000 C   0  0
    2.4742   -3.0802    0.0000 C   0  0
    1.6000   -1.1100    0.0000 N   0  0
    3.0200   -0.4800    0.0000 C   0  0
    4.4200   -1.1200    0.0000 C   0  0
    5.6800   -0.2100    0.0000 C   0  0
    5.5200    1.3100    0.0000 C   0  0
    4.1100    1.9400    0.0000 C   0  0
    2.8600    1.0300    0.0000 C   0  0
    1.3500    1.3600    0.0000 C   0  0
    0.5900    2.7000    0.0000 C   0  0
    1.0600    4.1700    0.0000 C   0  0
   -0.1700    5.0800    0.0000 N   0  0
   -1.4200    4.1700    0.0000 C   0  0
   -2.8476    4.6304    0.0000 O   0  0
   -0.9400    2.7100    0.0000 C   0  0
   -1.7200    1.3700    0.0000 C   0  0
   -3.2300    1.0500    0.0000 C   0  0
   -4.4800    1.9600    0.0000 C   0  0
   -5.8800    1.3300    0.0000 C   0  0
   -6.0500   -0.1900    0.0000 C   0  0
   -4.8000   -1.1000    0.0000 C   0  0
   -3.3900   -0.4700    0.0000 C   0  0
   -1.9800   -1.1000    0.0000 N   0  0
   -0.9500    0.0400    0.0000 C   0  0
    0.5600    0.0300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 20  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33  8  1  0
 33 34  1  0
 34 26  1  0
 34 35  2  0
 35 12  1  0
 35 19  1  0
M  END
> <name>
CCI_2022

> <id>
33335

> <plate>
HYCPK24642

> <well>
P9

> <supplier_cmpd_name>
K-252a

> <ctcr_id>
4252

> <supplier_cmpd_id>
HY-N6732

> <smiles>
COC(=O)C1(O)CC2OC1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

> <pd_targets>
{NTRK1,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,PRKCI,PRKD1,PRKD3,KDR,MYLK,PHKA1,PHKA2,PHKB,PHKG1,PHKG2,LMTK3,MAPT,RORC,CCNE1,CCNE2,CDK2,MAP3K10,CCND1,CDK4,MAP3K9,MAP3K11,CAMKK2,CHRM1,DAPK3}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor",Kinase,Transferase,"Nuclear receptor","Family A G protein-coupled receptor","Protein Kinase","Nuclear hormone receptor subf
amily 1","Small molecule receptor (family A GPCR)","TK protein kinase group","AGC protein kinase group","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase 
group","TKL protein kinase group","Other protein kinase group","Monoamine receptor","Tyrosine protein kinase Trk family","AGC protein kinase PKC family","Tyrosine protein kinase VEGFR family","CAMK pr
otein kinase MLCK family","AGC protein kinase PKA family","CAMK protein kinase PHk family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase CDK family","TKL protein kinase 
MLK family","Other protein kinase CAMKK family","Acetylcholine receptor","CAMK protein kinase DAPK family","AGC protein kinase PKC alpha subfamily","CMGC protein kinase CDC2 subfamily","TKL protein ki
nase MLK subfamily","Other protein kinase Meta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","G protein-coupled receptors","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: 
Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","TK: Tyrosine kinase","Myosin Light Chain Kinase (MLCK) family","Protein kinase C (PKC) fa
mily","TKL: Tyrosine kinase-like","Other protein kinases","Death-associated kinase (DAPK) family","Receptor tyrosine kinases (RTKs)","Alpha subfamily","Mixed Lineage Kinase (MLK) family","CAMKK family
","Type VII RTKs: Neurotrophin receptor/Trk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XVIII RTKs: LMR family","MLK subfamily","Meta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Gene expression (Transcription)",Disease,"Programmed Cell Death","Signaling by Receptor Tyrosine Kinases","Signaling by Rho GTPases","Transmission across Chem
ical Synapses","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR",Apoptosis,"Signaling by NTRKs","Signaling by VEG
F","RHO GTPase Effectors","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Oncogenic MAPK signaling","GPCR ligand binding","Caspase activation via ext
rinsic apoptotic signalling pathway","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","RHO GTPases activate PAKs","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Activati
on of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Signaling by RAS mutants","Class A/1 (Rhodopsin-like receptors)","Caspase activation via Dependence Receptors in th
e absence of ligand","Signalling to ERKs","VEGFR2 mediated cell proliferation","Trafficking of AMPA receptors","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migratio
n","Signaling downstream of RAS mutants","Amine ligand-binding receptors","Prolonged ERK activation events","Trafficking of GluR2-containing AMPA receptors","Activation of AMPK downstream of NMDARs","
Muscarinic acetylcholine receptors","ARMS-mediated activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{252,k-252a,k252a,97161-97-2,97161972,K252a,99533-80-9,99533809,"K-252a, 98","K252a, 98","K 252",SCHEMBL1982253,CHEMBL1591330,BCP16286,BCP16888,NCGC00162459-01,NCGC0016245901,FT-0627561,FT0627561,"K 2
52A;K252A;SF2370;SF 2370;SF-2370","K 252A;K252A;SF2370;SF 2370;SF2370","K 252A; K252A; SF-2370; SF 2370; SF2370;Antibiotic K 252A","K 252A; K252A; SF2370; SF 2370; SF2370;Antibiotic K 252A","EMD 42029
8",420298}

> <pdid>
PD008176

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3813}

$$$$
CCI_2022
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2833   -6.2019    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 S   0  0
    1.9623    2.7009    0.0000 S   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6401    0.8578    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11  7  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  6  1  0
 14 15  2  0
M  END
> <name>
CCI_2022

> <id>
33336

> <plate>
HYCPK24636

> <well>
P7

> <supplier_cmpd_name>
Aureothricin

> <ctcr_id>
14619

> <supplier_cmpd_id>
HY-N6737

> <smiles>
CCC(=O)NC1=C2SSC=C2N(C)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6737,Aureothricin,Aureothricin}

> <pdid>
PD039658

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    1.7809    2.7494    0.0000 C   0  0
    1.7400    1.2500    0.0000 C   0  0  2  0  0  0
    3.0900    0.4900    0.0000 C   0  0
    4.4400    1.2500    0.0000 C   0  0  1  0  0  0
    5.8200    2.1600    0.0000 O   0  0
    5.7900    0.4900    0.0000 C   0  0  2  0  0  0
    5.7900   -1.0500    0.0000 C   0  0
    4.4400   -1.8200    0.0000 C   0  0
    3.0900   -1.0500    0.0000 C   0  0
    1.7400   -1.8200    0.0000 C   0  0
    0.3500   -1.1800    0.0000 C   0  0
    0.3385   -0.1801    0.0000 O   0  0
   -0.9600   -1.8200    0.0000 C   0  0
   -2.3100   -1.0500    0.0000 C   0  0
   -3.6700   -1.8200    0.0000 C   0  0
   -3.6748   -3.3200    0.0000 Cl  0  0
   -5.0100   -1.0500    0.0000 C   0  0
   -6.3083   -1.8013    0.0000 O   0  0
   -5.0100    0.4900    0.0000 C   0  0
   -3.6700    1.2500    0.0000 C   0  0
   -3.6747    2.7500    0.0000 O   0  0
   -2.3100    0.4900    0.0000 C   0  0
   -0.9600    1.2500    0.0000 C   0  0
   -0.9500    2.7500    0.0000 O   0  0
    0.2800    0.5300    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  1
  4  5  1  0
  6  5  1  6
  6  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  2  1  0
M  END
> <name>
CCI_2022

> <id>
33337

> <plate>
HYCPK24644

> <well>
P6

> <supplier_cmpd_name>
Radicicol

> <ctcr_id>
15749

> <supplier_cmpd_id>
HY-N6769

> <smiles>
C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Monorden,HY-N6769,Radicicol,Radicicol}

> <pdid>
PD045638

> <targets>
{Antibiotic,Bacterial,HSP}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 32 37  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    3.8983   -0.7512    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981    4.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -6.2918    4.0165    0.0000 C   0  0
   -5.6730    5.3829    0.0000 C   0  0
   -4.1822    5.2166    0.0000 C   0  0
   -3.5637    6.5809    0.0000 N   0  0
   -4.6720    7.5917    0.0000 C   0  0
   -4.6618    9.0906    0.0000 C   0  0
   -5.9560    9.8489    0.0000 C   0  0
   -7.2598    9.1072    0.0000 C   0  0
   -7.2694    7.6072    0.0000 C   0  0
   -5.9758    6.8500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -3.0830    4.3307    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  2  1  6
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 26 21  1  0
 19 27  1  0
 27 10  1  0
 27 16  1  0
 27 28  1  1
 12 29  1  0
 29  7  1  0
 29 30  2  3
 30 31  1  0
 31  5  1  0
 31 32  2  0
M  END
> <name>
CCI_2022

> <id>
33338

> <plate>
HYCPK24640

> <well>
B22

> <supplier_cmpd_name>
Paxilline

> <ctcr_id>
15119

> <supplier_cmpd_id>
HY-N6778

> <smiles>
CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-N6778,Paxilline,Paxilline}

> <pdid>
PD020056

> <targets>
{Calcium Channel,Potassium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 54 58  0  0  1  0            999 V2000
    6.4998   -5.2403    0.0000 C   0  0
    6.5003   -3.7403    0.0000 O   0  0
    7.7998   -2.9895    0.0000 C   0  0
    9.0989   -3.7395    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0  1  0  0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   14.2975   -3.7341    0.0000 O   0  0
   11.6994   -3.7342    0.0000 C   0  0
   11.6995   -5.2342    0.0000 O   0  0
   10.4004   -2.9842    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6890   -4.0818    0.0000 C   0  0
    2.1567   -3.7722    0.0000 O   0  0
    0.2235   -5.5086    0.0000 O   0  0
    1.2256   -6.6258    0.0000 C   0  0  2  0  0  0
    0.7601   -8.0526    0.0000 C   0  0
    1.7622   -9.1698    0.0000 C   0  0
    1.2990  -10.5965    0.0000 C   0  0
    2.3029  -11.7111    0.0000 C   0  0
    3.7701  -11.3990    0.0000 C   0  0
    4.7739  -12.5135    0.0000 O   0  0
    4.2334   -9.9723    0.0000 C   0  0
    5.7005   -9.6602    0.0000 O   0  0
    3.2295   -8.8577    0.0000 C   0  0
    2.6948   -6.3191    0.0000 C   0  0
    3.1630   -4.8940    0.0000 O   0  0
    3.6957   -7.4374    0.0000 O   0  0
    5.1640   -7.1308    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.9048   -5.7699    0.0000 C   0  0
   -2.7504   -7.0088    0.0000 C   0  0
   -4.2462   -6.8960    0.0000 C   0  0
   -5.0918   -8.1349    0.0000 O   0  0
   -4.8963   -5.5442    0.0000 C   0  0
   -6.3920   -5.4313    0.0000 O   0  0
   -4.0507   -4.3053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  2  0
 29 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 34  1  0
 32 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 28 46  1  0
 46 20  1  0
 46 25  2  0
 27 47  1  1
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 54 47  1  0
M  END
> <name>
CCI_2022

> <id>
33339

> <plate>
HYCPK24644

> <well>
P13

> <supplier_cmpd_name>
Dimethyl lithospermate B

> <ctcr_id>
15741

> <supplier_cmpd_id>
HY-N6868

> <smiles>
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(=O)OC)c23)c5ccc(O)c(O)c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dmLSB,HY-N6868,"Dimethyl lithospermate B","Dimethyl lithospermate B"}

> <pdid>
PD125069

> <targets>
{Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 85 85  0  0  1  0            999 V2000
   -3.7440   -2.0414    0.0000 C   0  0
   -2.2440   -2.0445    0.0000 C   0  0
   -1.4900   -0.7469    0.0000 C   0  0  2  0  0  0
   -2.2369    0.5540    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0  2  0  0  0
    1.3000   -2.2500    0.0000 N   0  0
    2.7054   -1.7257    0.0000 C   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    2.6000   -6.0000    0.0000 N   0  0
    1.3011   -6.7502    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    3.9000   -8.2500    0.0000 O   0  0
    5.2000   -6.0000    0.0000 C   0  0  2  0  0  0
    5.1969   -4.4992    0.0000 C   0  0
    3.8968   -3.7510    0.0000 C   0  0
    6.5000   -6.7500    0.0000 N   0  0
    7.8000   -6.0000    0.0000 C   0  0
    7.8000   -4.5000    0.0000 O   0  0
    9.1000   -6.7500    0.0000 C   0  0  2  0  0  0
    9.0980   -8.2508    0.0000 C   0  0  2  0  0  0
    7.7977   -8.9987    0.0000 O   0  0
   10.3962   -9.0038    0.0000 C   0  0  2  0  0  0
   11.2631   -8.5053    0.0000 C   0  0
   10.3942  -10.5046    0.0000 C   0  0
   11.6925  -11.2576    0.0000 C   0  0
   11.6904  -12.7585    0.0000 C   0  0
   12.9880  -13.5110    0.0000 C   0  0
   10.4000   -6.0000    0.0000 N   0  0
   10.4000   -4.5000    0.0000 C   0  0
   11.7000   -6.7500    0.0000 C   0  0
   11.7000   -7.7500    0.0000 O   0  0
   13.0000   -6.0000    0.0000 C   0  0  2  0  0  0
   14.2982   -6.7531    0.0000 C   0  0
   14.2961   -8.2531    0.0000 C   0  0
   15.5985   -6.0054    0.0000 C   0  0
   13.0000   -4.5000    0.0000 N   0  0
   12.1341   -3.9999    0.0000 C   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.5989   -4.5002    0.0000 O   0  0
   14.3000   -2.2500    0.0000 C   0  0  2  0  0  0
   12.9987   -1.5022    0.0000 C   0  0
   11.7000   -2.2545    0.0000 C   0  0
   10.3995   -1.5072    0.0000 C   0  0
   11.7018   -3.2545    0.0000 C   0  0
   15.6000   -1.5000    0.0000 N   0  0
   16.8989   -2.2502    0.0000 C   0  0
   15.6000    0.0000    0.0000 C   0  0
   16.8989    0.7502    0.0000 O   0  0
   14.3000    0.7500    0.0000 C   0  0  2  0  0  0
   13.0018   -0.0031    0.0000 C   0  0
   11.7000    0.7438    0.0000 C   0  0
   10.8350    0.2420    0.0000 C   0  0
   11.6976    1.7438    0.0000 C   0  0
   14.3000    2.2500    0.0000 N   0  0
   15.5989    3.0002    0.0000 C   0  0
   13.0000    3.0000    0.0000 C   0  0
   11.7011    2.2498    0.0000 O   0  0
   13.0000    4.5000    0.0000 C   0  0  1  0  0  0
   14.2989    5.2502    0.0000 C   0  0
   11.7000    5.2500    0.0000 N   0  0
   10.4000    4.5000    0.0000 C   0  0
   10.4000    3.0000    0.0000 O   0  0
    9.1000    5.2500    0.0000 C   0  0  2  0  0  0
    9.1000    6.7500    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0  2  0  0  0
    5.2031    2.9992    0.0000 C   0  0
    6.5039    2.2506    0.0000 C   0  0
    6.5070    0.7506    0.0000 C   0  0
    7.8016    3.0029    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    3.9000    6.7500    0.0000 C   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0  1  0  0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    3.9013    2.2522    0.0000 C   0  0
    4.7666    2.7535    0.0000 C   0  0
    3.9039    0.7523    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 21 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  1
 35 36  1  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  6
 43 44  1  0
 44 45  1  0
 44 46  1  0
 42 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  6
 52 53  1  0
 53 54  1  0
 53 55  1  0
 51 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  6
 60 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  1
 65 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  6
 71 72  1  0
 72 73  1  0
 72 74  1  0
 70 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81  5  1  0
 81 82  2  0
 79 83  1  6
 83 84  1  0
 83 85  1  0
M  END
> <name>
CCI_2022

> <id>
33340

> <plate>
HYCPK24646

> <well>
G15

> <supplier_cmpd_name>
NIM811

> <ctcr_id>
15925

> <supplier_cmpd_id>
HY-P0025

> <smiles>
CC[C@H](C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C
)C(=O)[C@@H](NC1=O)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(Melle-4)cyclosporin,"SDZ NIM811",HY-P0025,NIM811,NIM811}

> <pdid>
PD058271

> <targets>
{HCV,Mitochondrial Metabolism}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 90 89  0  0  1  0            999 V2000
   40.2936   -2.2543    0.0000 C   0  0
   38.9966   -1.5008    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0  2  0  0  0
   37.6997    0.7500    0.0000 N   0  0
   36.3997    0.0000    0.0000 C   0  0
   36.3997   -1.5000    0.0000 O   0  0
   35.0997    0.7500    0.0000 C   0  0  2  0  0  0
   35.0997    2.2507    0.0000 C   0  0  2  0  0  0
   36.4007    2.9991    0.0000 O   0  0
   36.4040    4.4999    0.0000 C   0  0
   37.7042    5.2479    0.0000 O   0  0
   35.5389    5.0015    0.0000 C   0  0
   33.8008    3.0026    0.0000 C   0  0  2  0  0  0
   32.5011    2.2537    0.0000 C   0  0
   33.8016    4.5035    0.0000 C   0  0
   32.5027    5.2554    0.0000 C   0  0
   32.5035    6.7562    0.0000 C   0  0
   31.6381    7.2573    0.0000 C   0  0
   33.7997    0.0000    0.0000 N   0  0
   33.7997   -1.5000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   32.4998    1.7500    0.0000 O   0  0
   31.1998    0.0000    0.0000 C   0  0  2  0  0  0
   31.1967   -1.5008    0.0000 C   0  0
   29.8966   -2.2490    0.0000 C   0  0
   32.4944   -2.2531    0.0000 C   0  0
   29.8998    0.7500    0.0000 N   0  0
   29.8998    1.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   28.5998   -1.5000    0.0000 O   0  0
   27.2998    0.7500    0.0000 C   0  0  2  0  0  0
   27.3029    2.2508    0.0000 C   0  0
   28.6037    2.9994    0.0000 C   0  0
   28.6068    4.4994    0.0000 C   0  0
   29.4688    2.4979    0.0000 C   0  0
   25.9998    0.0000    0.0000 N   0  0
   25.9998   -1.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 C   0  0  2  0  0  0
   23.4029   -1.5008    0.0000 C   0  0
   24.7037   -2.2494    0.0000 C   0  0
   24.7068   -3.7494    0.0000 C   0  0
   25.5689   -1.7479    0.0000 C   0  0
   22.0998    0.7500    0.0000 N   0  0
   22.0998    2.2500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   20.7998   -1.5000    0.0000 O   0  0
   19.4998    0.7500    0.0000 C   0  0  1  0  0  0
   19.4998    2.2500    0.0000 C   0  0
   18.1999    0.0000    0.0000 N   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0  2  0  0  0
   15.5999   -1.5000    0.0000 C   0  0
   14.2999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   12.9999   -1.5000    0.0000 O   0  0
   11.6999    0.7500    0.0000 C   0  0  2  0  0  0
   11.7030    2.2508    0.0000 C   0  0
   13.0038    2.9994    0.0000 C   0  0
   13.0069    4.4994    0.0000 C   0  0
   14.3015    2.2471    0.0000 C   0  0
   10.3999    0.0000    0.0000 N   0  0
   10.3999   -1.5000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    3.9031    2.2508    0.0000 N   0  0
    5.2032    2.9990    0.0000 C   0  0
    7.7969   -1.5008    0.0000 C   0  0
    6.4967   -2.2490    0.0000 C   0  0
    9.0946   -2.2531    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   40.2997    2.2500    0.0000 O   0  0
   41.5997    0.0000    0.0000 N   0  0
   41.5997   -1.5000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   44.1997   -1.5000    0.0000 O   0  0
   45.4997    0.7500    0.0000 O   0  0
   46.7989    0.0004    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 23 21  1  6
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 42 44  1  0
 40 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  1
 60 61  1  0
 61 62  1  0
 61 63  1  0
 59 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  6
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  6
 73 74  1  0
 74 75  1  0
 74 76  1  0
 72 77  1  0
 77 78  1  0
 68 79  1  0
 79 80  1  0
 79 81  1  0
  3 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  0
 84 86  1  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
M  END
> <name>
CCI_2022

> <id>
33341

> <plate>
HYCPK24634

> <well>
P20

> <supplier_cmpd_name>
Cyclosporin A-Derivative 1 (Free base)

> <ctcr_id>
14254

> <supplier_cmpd_id>
HY-P1355A

> <smiles>
CC[C@H](NC(=O)[C@H]([C@H](OC(=O)C)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C
)NC)C(C)C)C(=O)N(C)CC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P1355A,"Cyclosporin A-Derivative 1 (Free base)","Cyclosporin A-Derivative 1 (Free base)"}

> <pdid>
PD099887

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  2  0  0  0  0  0            999 V2000
    2.5000    0.0000    0.0000 *   0  0
    0.0000    0.0000    0.0000 Cl  0  0
A    1
Y-{Aib}-EGTFTSDYSI-{Aib}-LDKIAQK-{diacid-gamma-Glu-(AEEA)2-Lys}-AFVQWLIAGGPSSGAPPPS-NH2
M  END
> <name>
CCI_2022

> <id>
33342

> <plate>
HYCPK24639

> <well>
P8

> <supplier_cmpd_name>
Tirzepatide (hydrochloride)

> <ctcr_id>
15104

> <supplier_cmpd_id>
HY-P1731B

> <smiles>
['Y-{Aib}-EGTFTSDYSI-{Aib}-LDKIAQK-{diacid-gamma-Glu-(AEEA)2-Lys}-AFVQWLIAGGPSSGAPPPS-NH2'].Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LY3298176 (hydrochloride)",HY-P1731B,"Tirzepatide (hydrochloride)","Tirzepatide (hydrochloride)"}

> <pdid>

> <targets>
{Glucagon Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 *   0  0
A    1
YGRKKRRQRRRKLSSIEADA
M  END
> <name>
CCI_2022

> <id>
33343

> <plate>
HYCPK24640

> <well>
P12

> <supplier_cmpd_name>
Tat-NR2Baa

> <ctcr_id>
16243

> <supplier_cmpd_id>
HY-P2307

> <smiles>
['YGRKKRRQRRRKLSSIEADA']

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-P2307,Tat-NR2Baa,Tat-NR2Baa}

> <pdid>
PD071828

> <targets>
{iGluR,NO Synthase}

> <classes>
{Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
   16.8982   -0.7232    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   13.0029   -2.9796    0.0000 O   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 19  2  0
M  END
> <name>
CCI_2022

> <id>
33344

> <plate>
HYCPK24634

> <well>
P16

> <supplier_cmpd_name>
Benin

> <ctcr_id>
14250

> <supplier_cmpd_id>
HY-U00073

> <smiles>
CCOC(=O)CNC(=O)CCCCSc1ncnc2[nH]cnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Butocin,Butocine,HY-U00073,Benin,Benin}

> <pdid>
PD099933

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0102   -7.5017    0.0000 O   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 C   0  0
    2.6197  -10.4955    0.0000 C   0  0
    2.6252  -11.9963    0.0000 N   0  0
    3.8401  -12.8542    0.0000 C   0  0
    3.3788  -14.2815    0.0000 C   0  0
    1.8788  -14.2839    0.0000 C   0  0
    1.4130  -12.8581    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -5.1974    1.4987    0.0000 F   0  0
   -3.8973   -0.7504    0.0000 F   0  0
   -5.1965   -0.0011    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 16 26  1  0
 26 27  2  0
 27 13  1  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
CCI_2022

> <id>
33345

> <plate>
HYCPK24640

> <well>
P15

> <supplier_cmpd_name>
MK-0249

> <ctcr_id>
15253

> <supplier_cmpd_id>
HY-U00076

> <smiles>
CC1=Nc2cccc(c2C(=O)N1c3ccc(OCCCN4CCCC4)cc3)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00076,MK-0249,MK-0249}

> <pdid>
PD047129

> <targets>
{Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 S   0  0
   -7.7897    6.0066    0.0000 O   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -6.4894    6.7539    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19  9  1  0
  6 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23 24  1  1
M  END
> <name>
CCI_2022

> <id>
33346

> <plate>
HYCPK24634

> <well>
P18

> <supplier_cmpd_name>
Estradiol 3-sulfamate

> <ctcr_id>
14252

> <supplier_cmpd_id>
HY-U00112

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)N)ccc34)[C@@H]1CC[C@@H]2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BLE 00084",E2MATE,"ES-J 995",HY-U00112,"Estradiol 3-sulfamate","Estradiol 3-sulfamate"}

> <pdid>
PD006694

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    1.4840    7.2343    0.0000 F   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
M  END
> <name>
CCI_2022

> <id>
33347

> <plate>
HYCPK24638

> <well>
O21

> <supplier_cmpd_name>
SC57666

> <ctcr_id>
14924

> <supplier_cmpd_id>
HY-U00129

> <smiles>
CS(=O)(=O)c1ccc(cc1)C2=C(CCC2)c3ccc(F)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00129,SC57666,SC57666}

> <pdid>
PD100048

> <targets>
{COX}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.1005    2.2366    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23  4  1  0
 23  7  2  0
M  END
> <name>
CCI_2022

> <id>
33348

> <plate>
HYCPK24634

> <well>
P22

> <supplier_cmpd_name>
A-802715

> <ctcr_id>
14256

> <supplier_cmpd_id>
HY-U00142

> <smiles>
CCCn1cnc2N(C)C(=O)N(CCCCC(C)(C)O)C(=O)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00142,A-802715,A-802715}

> <pdid>
PD100037

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 33 32  0  0  0  0            999 V2000
    1.2993   -2.2504    0.0000 C   0  0
    2.5986   -1.5008    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   14.2999    2.2500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 C   0  0
   19.4998    2.2500    0.0000 C   0  0
   10.3999   -1.5007    0.0000 P   0  0
    9.0994   -2.2482    0.0000 O   0  0
   11.9464   -1.5814    0.0000 O   0  0
   12.4477   -0.7162    0.0000 Na  0  0
    9.6931   -2.8786    0.0000 O   0  0
    8.1931   -2.8772    0.0000 Na  0  0
   10.3999    1.5007    0.0000 P   0  0
   11.7004    2.2482    0.0000 O   0  0
    8.8535    1.5814    0.0000 O   0  0
    8.4448    2.4941    0.0000 Na  0  0
   11.1067    2.8786    0.0000 O   0  0
   12.6067    2.8772    0.0000 Na  0  0
    6.5000    2.2500    0.0000 C   0  0
    3.8971   -2.2516    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
  6 32  1  0
  2 33  1  0
M  END
> <name>
CCI_2022

> <id>
33349

> <plate>
HYCPK24639

> <well>
P13

> <supplier_cmpd_name>
Digeranyl bisphosphonate

> <ctcr_id>
15094

> <supplier_cmpd_id>
HY-U00145

> <smiles>
CC(=CCC\C(=C\CC(C\C=C(/C)\CCC=C(C)C)(P(=O)(O[Na])O[Na])P(=O)(O[Na])O[Na])\C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DGBP,HY-U00145,"Digeranyl bisphosphonate","Digeranyl bisphosphonate"}

> <pdid>

> <targets>
{Ras}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
   15.5995   -1.4747    0.0000 C   0  0
   14.2989   -0.7273    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 12  1  0
 20 21  1  6
 21 22  1  0
M  END
> <name>
CCI_2022

> <id>
33350

> <plate>
HYCPK24635

> <well>
O19

> <supplier_cmpd_name>
SP187

> <ctcr_id>
14438

> <supplier_cmpd_id>
HY-U00160

> <smiles>
COCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MON-DNJ,UV4,HY-U00160,SP187,SP187}

> <pdid>
PD100026

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.6933   -1.5051    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5062    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 N   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -7.6953   -0.1561    0.0000 C   0  0
   -8.3054   -1.5264    0.0000 C   0  0
   -7.4237   -2.7399    0.0000 C   0  0
   -8.0338   -4.1103    0.0000 O   0  0
   -5.9319   -2.5831    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 24 15  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 12  1  0
 27 28  2  0
 28  9  1  0
M  CHG  2   1  -1   9   1
M  END
> <name>
CCI_2022

> <id>
33351

> <plate>
HYCPK24638

> <well>
O14

> <supplier_cmpd_name>
Datelliptium (chloride)

> <ctcr_id>
14918

> <supplier_cmpd_id>
HY-U00337

> <smiles>
[Cl-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-U00337,"Datelliptium (chloride)","Datelliptium (chloride)"}

> <pdid>
PD099647

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
.

$$$$
CCI_2022
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    7.7919    1.5103    0.0000 C   0  0
    9.0933    0.7644    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   12.9995   -1.4792    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 17  1  0
M  END
> <name>
CCI_2022

> <id>
33352

> <plate>
HYCPK24638

> <well>
O5

> <supplier_cmpd_name>
Hydroxychloroquine

> <ctcr_id>
14927

> <supplier_cmpd_id>
HY-W031727

> <smiles>
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-W031727,Hydroxychloroquine,Hydroxychloroquine}

> <pdid>
PD009448

> <targets>
{Autophagy,Parasite,SARS-CoV,Toll-like Receptor (TLR)}

> <classes>
{Anti-infection,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
.

$$$$
